Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2572283/Gau-6500.inp" -scrdir="/scratch/2572283/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 6505. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=aug-cc-pVTZ.chk ---------------------------------------------------------------------- # opt=verytight freq rwb97xd/aug-cc-pvtz geom=connectivity int=ultrafi ne output=wfn ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99/6=100/99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 1.5468 -0.00522 -0.01101 8 0.62853 0.00683 -1.09639 1 -0.25775 -0.01922 -0.73197 8 -1.94505 -0.01214 0.10861 6 -2.74305 -1.1579 -0.06506 1 -2.09902 -2.02444 0.06631 1 -3.54906 -1.19006 0.6756 1 -3.18213 -1.18568 -1.06808 6 -2.65467 1.19085 -0.06471 1 -3.45563 1.28352 0.67626 1 -1.94632 2.0058 0.0662 1 -3.09025 1.25178 -1.06774 6 2.93244 0.03565 -0.63826 1 3.04576 0.93745 -1.23996 1 3.70608 0.02881 0.13024 1 3.07661 -0.82851 -1.28676 6 1.36248 -1.28449 0.80558 1 2.08251 -1.33824 1.62375 1 0.35903 -1.3168 1.23469 1 1.49555 -2.15767 0.1666 6 1.31839 1.22248 0.87116 1 1.41767 2.13185 0.27803 1 0.316 1.19539 1.30296 1 2.03875 1.26033 1.68992 Add virtual bond connecting atoms O4 and H3 Dist= 3.56D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 estimate D2E/DX2 ! ! R2 R(1,13) 1.5216 estimate D2E/DX2 ! ! R3 R(1,17) 1.5288 estimate D2E/DX2 ! ! R4 R(1,21) 1.5289 estimate D2E/DX2 ! ! R5 R(2,3) 0.9586 estimate D2E/DX2 ! ! R6 R(3,4) 1.8851 estimate D2E/DX2 ! ! R7 R(4,5) 1.407 estimate D2E/DX2 ! ! R8 R(4,9) 1.4074 estimate D2E/DX2 ! ! R9 R(5,6) 1.0876 estimate D2E/DX2 ! ! R10 R(5,7) 1.0951 estimate D2E/DX2 ! ! R11 R(5,8) 1.0953 estimate D2E/DX2 ! ! R12 R(9,10) 1.0951 estimate D2E/DX2 ! ! R13 R(9,11) 1.0877 estimate D2E/DX2 ! ! R14 R(9,12) 1.0952 estimate D2E/DX2 ! ! R15 R(13,14) 1.09 estimate D2E/DX2 ! ! R16 R(13,15) 1.0905 estimate D2E/DX2 ! ! R17 R(13,16) 1.09 estimate D2E/DX2 ! ! R18 R(17,18) 1.0912 estimate D2E/DX2 ! ! R19 R(17,19) 1.0918 estimate D2E/DX2 ! ! R20 R(17,20) 1.0902 estimate D2E/DX2 ! ! R21 R(21,22) 1.0902 estimate D2E/DX2 ! ! R22 R(21,23) 1.0918 estimate D2E/DX2 ! ! R23 R(21,24) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,13) 105.8571 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.6932 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.7051 estimate D2E/DX2 ! ! A4 A(13,1,17) 110.6377 estimate D2E/DX2 ! ! A5 A(13,1,21) 110.6302 estimate D2E/DX2 ! ! A6 A(17,1,21) 110.225 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.8594 estimate D2E/DX2 ! ! A8 A(3,4,5) 116.7144 estimate D2E/DX2 ! ! A9 A(3,4,9) 113.5528 estimate D2E/DX2 ! ! A10 A(5,4,9) 113.2585 estimate D2E/DX2 ! ! A11 A(4,5,6) 107.3397 estimate D2E/DX2 ! ! A12 A(4,5,7) 110.9687 estimate D2E/DX2 ! ! A13 A(4,5,8) 111.165 estimate D2E/DX2 ! ! A14 A(6,5,7) 109.3134 estimate D2E/DX2 ! ! A15 A(6,5,8) 109.1352 estimate D2E/DX2 ! ! A16 A(7,5,8) 108.8787 estimate D2E/DX2 ! ! A17 A(4,9,10) 110.9649 estimate D2E/DX2 ! ! A18 A(4,9,11) 107.2925 estimate D2E/DX2 ! ! A19 A(4,9,12) 111.1534 estimate D2E/DX2 ! ! A20 A(10,9,11) 109.3592 estimate D2E/DX2 ! ! A21 A(10,9,12) 108.9101 estimate D2E/DX2 ! ! A22 A(11,9,12) 109.1204 estimate D2E/DX2 ! ! A23 A(1,13,14) 110.1485 estimate D2E/DX2 ! ! A24 A(1,13,15) 110.8172 estimate D2E/DX2 ! ! A25 A(1,13,16) 110.1463 estimate D2E/DX2 ! ! A26 A(14,13,15) 108.6902 estimate D2E/DX2 ! ! A27 A(14,13,16) 108.2849 estimate D2E/DX2 ! ! A28 A(15,13,16) 108.6922 estimate D2E/DX2 ! ! A29 A(1,17,18) 111.2315 estimate D2E/DX2 ! ! A30 A(1,17,19) 110.2112 estimate D2E/DX2 ! ! A31 A(1,17,20) 110.0247 estimate D2E/DX2 ! ! A32 A(18,17,19) 108.0775 estimate D2E/DX2 ! ! A33 A(18,17,20) 108.6315 estimate D2E/DX2 ! ! A34 A(19,17,20) 108.5938 estimate D2E/DX2 ! ! A35 A(1,21,22) 110.0149 estimate D2E/DX2 ! ! A36 A(1,21,23) 110.2083 estimate D2E/DX2 ! ! A37 A(1,21,24) 111.2332 estimate D2E/DX2 ! ! A38 A(22,21,23) 108.6307 estimate D2E/DX2 ! ! A39 A(22,21,24) 108.6119 estimate D2E/DX2 ! ! A40 A(23,21,24) 108.0719 estimate D2E/DX2 ! ! A41 L(2,3,4,17,-1) 177.4145 estimate D2E/DX2 ! ! A42 L(2,3,4,17,-2) 176.1184 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 179.9455 estimate D2E/DX2 ! ! D2 D(17,1,2,3) 60.5504 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -60.662 estimate D2E/DX2 ! ! D4 D(2,1,13,14) 59.7169 estimate D2E/DX2 ! ! D5 D(2,1,13,15) -179.9729 estimate D2E/DX2 ! ! D6 D(2,1,13,16) -59.6617 estimate D2E/DX2 ! ! D7 D(17,1,13,14) 178.4883 estimate D2E/DX2 ! ! D8 D(17,1,13,15) -61.2015 estimate D2E/DX2 ! ! D9 D(17,1,13,16) 59.1097 estimate D2E/DX2 ! ! D10 D(21,1,13,14) -59.0648 estimate D2E/DX2 ! ! D11 D(21,1,13,15) 61.2454 estimate D2E/DX2 ! ! D12 D(21,1,13,16) -178.4435 estimate D2E/DX2 ! ! D13 D(2,1,17,18) 177.7754 estimate D2E/DX2 ! ! D14 D(2,1,17,19) -62.372 estimate D2E/DX2 ! ! D15 D(2,1,17,20) 57.3516 estimate D2E/DX2 ! ! D16 D(13,1,17,18) 61.3574 estimate D2E/DX2 ! ! D17 D(13,1,17,19) -178.79 estimate D2E/DX2 ! ! D18 D(13,1,17,20) -59.0664 estimate D2E/DX2 ! ! D19 D(21,1,17,18) -61.3258 estimate D2E/DX2 ! ! D20 D(21,1,17,19) 58.5268 estimate D2E/DX2 ! ! D21 D(21,1,17,20) 178.2504 estimate D2E/DX2 ! ! D22 D(2,1,21,22) -57.2155 estimate D2E/DX2 ! ! D23 D(2,1,21,23) 62.5459 estimate D2E/DX2 ! ! D24 D(2,1,21,24) -177.6094 estimate D2E/DX2 ! ! D25 D(13,1,21,22) 59.2053 estimate D2E/DX2 ! ! D26 D(13,1,21,23) 178.9666 estimate D2E/DX2 ! ! D27 D(13,1,21,24) -61.1886 estimate D2E/DX2 ! ! D28 D(17,1,21,22) -178.1071 estimate D2E/DX2 ! ! D29 D(17,1,21,23) -58.3458 estimate D2E/DX2 ! ! D30 D(17,1,21,24) 61.499 estimate D2E/DX2 ! ! D31 D(1,2,4,5) -112.8669 estimate D2E/DX2 ! ! D32 D(1,2,4,9) 111.3847 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 44.0224 estimate D2E/DX2 ! ! D34 D(3,4,5,7) 163.4097 estimate D2E/DX2 ! ! D35 D(3,4,5,8) -75.261 estimate D2E/DX2 ! ! D36 D(9,4,5,6) 178.7084 estimate D2E/DX2 ! ! D37 D(9,4,5,7) -61.9043 estimate D2E/DX2 ! ! D38 D(9,4,5,8) 59.425 estimate D2E/DX2 ! ! D39 D(3,4,9,10) -161.9212 estimate D2E/DX2 ! ! D40 D(3,4,9,11) -42.5095 estimate D2E/DX2 ! ! D41 D(3,4,9,12) 76.72 estimate D2E/DX2 ! ! D42 D(5,4,9,10) 61.9307 estimate D2E/DX2 ! ! D43 D(5,4,9,11) -178.6576 estimate D2E/DX2 ! ! D44 D(5,4,9,12) -59.4281 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 119 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546798 -0.005222 -0.011010 2 8 0 0.628530 0.006831 -1.096391 3 1 0 -0.257749 -0.019218 -0.731970 4 8 0 -1.945051 -0.012139 0.108610 5 6 0 -2.743048 -1.157899 -0.065064 6 1 0 -2.099015 -2.024437 0.066313 7 1 0 -3.549062 -1.190055 0.675597 8 1 0 -3.182130 -1.185677 -1.068084 9 6 0 -2.654667 1.190847 -0.064714 10 1 0 -3.455633 1.283522 0.676262 11 1 0 -1.946319 2.005798 0.066202 12 1 0 -3.090247 1.251780 -1.067743 13 6 0 2.932441 0.035645 -0.638258 14 1 0 3.045756 0.937454 -1.239961 15 1 0 3.706080 0.028813 0.130242 16 1 0 3.076606 -0.828513 -1.286758 17 6 0 1.362479 -1.284494 0.805584 18 1 0 2.082512 -1.338237 1.623749 19 1 0 0.359034 -1.316795 1.234693 20 1 0 1.495554 -2.157672 0.166599 21 6 0 1.318392 1.222478 0.871161 22 1 0 1.417668 2.131853 0.278032 23 1 0 0.315998 1.195389 1.302963 24 1 0 2.038750 1.260333 1.689918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421764 0.000000 3 H 1.943288 0.958630 0.000000 4 O 3.493904 2.841779 1.885103 0.000000 5 C 4.442338 3.713189 2.813906 1.407028 0.000000 6 H 4.168352 3.594083 2.836974 2.018623 1.087624 7 H 5.276651 4.693054 3.766277 2.069254 1.095112 8 H 4.987348 3.992995 3.166323 2.071754 1.095269 9 C 4.368727 3.639455 2.766714 1.407399 2.350408 10 H 5.211288 4.631698 3.729170 2.069499 2.649128 11 H 4.031381 3.460829 2.754821 2.018383 3.265117 12 H 4.919240 3.921737 3.122695 2.071900 2.632958 13 C 1.521551 2.349196 3.192038 4.934574 5.827888 14 H 2.155420 2.594157 3.476553 5.256284 6.267467 15 H 2.164165 3.313069 4.056804 5.651321 6.560311 16 H 2.155378 2.593668 3.475726 5.275468 5.955620 17 C 1.528835 2.413236 2.567126 3.611705 4.198739 18 H 2.176317 3.364882 3.572960 4.502826 5.115725 19 H 2.163974 2.694173 2.435547 2.877325 3.367125 20 H 2.160373 2.651782 2.907659 4.055174 4.361073 21 C 1.528935 2.413497 2.568279 3.571530 4.799792 22 H 2.160396 2.650942 2.907616 3.991652 5.315237 23 H 2.163992 2.695783 2.438321 2.827887 4.094780 24 H 2.176420 3.365042 3.574451 4.471061 5.638564 6 7 8 9 10 6 H 0.000000 7 H 1.780465 0.000000 8 H 1.778627 1.781876 0.000000 9 C 3.265573 2.648905 2.633028 0.000000 10 H 3.626988 2.475341 3.035538 1.095071 0.000000 11 H 4.033127 3.626792 3.605461 1.087677 1.780979 12 H 3.605859 3.035178 2.439188 1.095221 1.782153 13 C 5.482327 6.725952 6.250149 5.734040 6.640230 14 H 6.078472 7.189387 6.582081 5.825825 6.786732 15 H 6.157845 7.377001 7.096366 6.468959 7.291266 16 H 5.481614 6.919612 6.272732 6.198282 7.140328 17 C 3.616072 4.914168 4.916693 4.798145 5.461285 18 H 4.514604 5.712756 5.914871 5.629213 6.200194 19 H 2.812094 3.949920 4.226088 4.130269 4.650288 20 H 3.598435 5.161735 4.934566 5.337642 6.051101 21 C 4.782145 5.436053 5.460273 4.081919 4.778392 22 H 5.448544 5.988450 5.828909 4.193671 4.962592 23 H 4.210567 4.585043 4.850592 3.270384 3.824359 24 H 5.526926 6.185216 6.391176 5.011160 5.587153 11 12 13 14 15 11 H 0.000000 12 H 1.778467 0.000000 13 C 5.308490 6.159238 0.000000 14 H 5.269557 6.146462 1.090021 0.000000 15 H 5.988504 7.008629 1.090484 1.771754 0.000000 16 H 5.923985 6.511963 1.090002 1.766856 1.771760 17 C 4.724495 5.456080 2.508431 3.457561 2.770077 18 H 5.462600 6.380419 2.779677 3.782518 2.595258 19 H 4.209471 4.878148 3.458246 4.292322 3.772690 20 H 5.402874 5.846155 2.742823 3.736488 3.109415 21 C 3.452519 4.816254 2.508400 2.742601 2.770352 22 H 3.373006 4.786119 2.743759 2.526175 3.111503 23 H 2.702669 4.150413 3.458196 3.739595 3.772112 24 H 4.367258 5.823348 2.778299 3.114884 2.594074 16 17 18 19 20 16 H 0.000000 17 C 2.742999 0.000000 18 H 3.117546 1.091206 0.000000 19 H 3.739162 1.091824 1.766975 0.000000 20 H 2.525596 1.090161 1.771801 1.771885 0.000000 21 C 3.457527 2.508217 2.776244 2.738691 3.457341 22 H 3.736898 3.457280 3.780806 3.732168 4.291679 23 H 4.292294 2.737212 3.105276 2.513480 3.731715 24 H 3.781669 2.777685 2.599781 3.109705 3.781312 21 22 23 24 21 C 0.000000 22 H 1.090239 0.000000 23 H 1.091779 1.772322 0.000000 24 H 1.091197 1.771641 1.766869 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546798 0.005222 -0.011010 2 8 0 -0.628530 -0.006831 -1.096391 3 1 0 0.257749 0.019218 -0.731970 4 8 0 1.945051 0.012139 0.108610 5 6 0 2.743048 1.157899 -0.065064 6 1 0 2.099015 2.024437 0.066313 7 1 0 3.549062 1.190055 0.675597 8 1 0 3.182130 1.185677 -1.068084 9 6 0 2.654667 -1.190847 -0.064714 10 1 0 3.455633 -1.283522 0.676262 11 1 0 1.946319 -2.005798 0.066202 12 1 0 3.090247 -1.251780 -1.067743 13 6 0 -2.932441 -0.035645 -0.638258 14 1 0 -3.045756 -0.937454 -1.239961 15 1 0 -3.706080 -0.028813 0.130242 16 1 0 -3.076606 0.828513 -1.286758 17 6 0 -1.362479 1.284494 0.805584 18 1 0 -2.082512 1.338237 1.623749 19 1 0 -0.359034 1.316795 1.234693 20 1 0 -1.495554 2.157672 0.166599 21 6 0 -1.318392 -1.222478 0.871161 22 1 0 -1.417668 -2.131853 0.278032 23 1 0 -0.315998 -1.195389 1.302963 24 1 0 -2.038750 -1.260333 1.689918 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1646707 0.8826765 0.8177652 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.4150000806 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.4007442306 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745199267 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28059 -19.21829 -10.33811 -10.33776 -10.32764 Alpha occ. eigenvalues -- -10.26003 -10.25993 -10.25625 -1.16213 -1.10185 Alpha occ. eigenvalues -- -0.87578 -0.83843 -0.77732 -0.77722 -0.74995 Alpha occ. eigenvalues -- -0.64912 -0.58548 -0.58320 -0.58041 -0.56150 Alpha occ. eigenvalues -- -0.52753 -0.52540 -0.49606 -0.48642 -0.47894 Alpha occ. eigenvalues -- -0.46961 -0.45384 -0.43776 -0.42856 -0.42439 Alpha occ. eigenvalues -- -0.41771 -0.38226 -0.36441 -0.33612 Alpha virt. eigenvalues -- 0.02812 0.03876 0.03932 0.04165 0.05142 Alpha virt. eigenvalues -- 0.05193 0.05342 0.05845 0.06385 0.07228 Alpha virt. eigenvalues -- 0.07383 0.07515 0.08090 0.08260 0.09103 Alpha virt. eigenvalues -- 0.10097 0.11255 0.11728 0.12026 0.12356 Alpha virt. eigenvalues -- 0.12435 0.12859 0.13148 0.13809 0.13852 Alpha virt. eigenvalues -- 0.13991 0.14305 0.14577 0.14988 0.15263 Alpha virt. eigenvalues -- 0.16531 0.16767 0.16795 0.17229 0.17566 Alpha virt. eigenvalues -- 0.17619 0.18779 0.19075 0.19346 0.20124 Alpha virt. eigenvalues -- 0.20322 0.20559 0.21612 0.21740 0.22530 Alpha virt. eigenvalues -- 0.23142 0.24172 0.24807 0.25300 0.25444 Alpha virt. eigenvalues -- 0.26144 0.26824 0.27704 0.28118 0.28327 Alpha virt. eigenvalues -- 0.28960 0.29503 0.29791 0.30152 0.30748 Alpha virt. eigenvalues -- 0.31019 0.32007 0.32377 0.32747 0.33088 Alpha virt. eigenvalues -- 0.33410 0.34052 0.34496 0.34680 0.34775 Alpha virt. eigenvalues -- 0.34911 0.35289 0.35626 0.35940 0.36358 Alpha virt. eigenvalues -- 0.36797 0.37443 0.37559 0.37719 0.38036 Alpha virt. eigenvalues -- 0.38770 0.39258 0.39553 0.39962 0.40183 Alpha virt. eigenvalues -- 0.40260 0.41068 0.41183 0.41525 0.41986 Alpha virt. eigenvalues -- 0.42295 0.42585 0.42983 0.43448 0.43796 Alpha virt. eigenvalues -- 0.44092 0.44349 0.45030 0.45197 0.45326 Alpha virt. eigenvalues -- 0.45720 0.46235 0.46628 0.47033 0.47993 Alpha virt. eigenvalues -- 0.48190 0.48492 0.48802 0.49013 0.49322 Alpha virt. eigenvalues -- 0.50962 0.51543 0.51650 0.52274 0.52627 Alpha virt. eigenvalues -- 0.53081 0.53261 0.53727 0.54579 0.55273 Alpha virt. eigenvalues -- 0.55837 0.56139 0.56838 0.57073 0.57531 Alpha virt. eigenvalues -- 0.57911 0.58177 0.58628 0.59073 0.59591 Alpha virt. eigenvalues -- 0.60153 0.60970 0.62288 0.62691 0.63702 Alpha virt. eigenvalues -- 0.64173 0.64569 0.64608 0.65039 0.65491 Alpha virt. eigenvalues -- 0.65683 0.66229 0.66963 0.68977 0.69313 Alpha virt. eigenvalues -- 0.70225 0.70590 0.71069 0.72642 0.72820 Alpha virt. eigenvalues -- 0.72974 0.74128 0.74223 0.74888 0.74922 Alpha virt. eigenvalues -- 0.75479 0.75882 0.75941 0.76495 0.77173 Alpha virt. eigenvalues -- 0.78216 0.78788 0.79475 0.80003 0.80114 Alpha virt. eigenvalues -- 0.80516 0.80847 0.81879 0.82448 0.83027 Alpha virt. eigenvalues -- 0.83238 0.84173 0.84372 0.84661 0.85256 Alpha virt. eigenvalues -- 0.85738 0.86679 0.86769 0.87844 0.88296 Alpha virt. eigenvalues -- 0.88454 0.88627 0.89721 0.90158 0.91314 Alpha virt. eigenvalues -- 0.91941 0.92247 0.92576 0.92994 0.93869 Alpha virt. eigenvalues -- 0.94263 0.94622 0.95242 0.95620 0.96562 Alpha virt. eigenvalues -- 0.97046 0.97172 0.97726 0.98491 0.99494 Alpha virt. eigenvalues -- 0.99643 1.00803 1.01176 1.01300 1.01772 Alpha virt. eigenvalues -- 1.02319 1.03138 1.03333 1.03740 1.04518 Alpha virt. eigenvalues -- 1.05751 1.06161 1.07365 1.07524 1.08296 Alpha virt. eigenvalues -- 1.08505 1.08593 1.10022 1.10422 1.10595 Alpha virt. eigenvalues -- 1.11631 1.11774 1.12753 1.13238 1.13935 Alpha virt. eigenvalues -- 1.14536 1.14902 1.15150 1.16342 1.16540 Alpha virt. eigenvalues -- 1.16981 1.17865 1.18610 1.19370 1.20154 Alpha virt. eigenvalues -- 1.20187 1.20364 1.21429 1.22105 1.22844 Alpha virt. eigenvalues -- 1.23536 1.23621 1.24391 1.25213 1.26236 Alpha virt. eigenvalues -- 1.27108 1.27801 1.28827 1.29272 1.29627 Alpha virt. eigenvalues -- 1.29954 1.30892 1.30986 1.32501 1.32933 Alpha virt. eigenvalues -- 1.33859 1.35205 1.36210 1.36514 1.37588 Alpha virt. eigenvalues -- 1.37790 1.38232 1.39092 1.39702 1.39885 Alpha virt. eigenvalues -- 1.40945 1.41604 1.42612 1.42954 1.43501 Alpha virt. eigenvalues -- 1.44084 1.44417 1.44946 1.45883 1.46596 Alpha virt. eigenvalues -- 1.48021 1.48619 1.49414 1.49512 1.50106 Alpha virt. eigenvalues -- 1.50741 1.51354 1.52009 1.52790 1.53889 Alpha virt. eigenvalues -- 1.54147 1.54635 1.55058 1.56089 1.56590 Alpha virt. eigenvalues -- 1.56811 1.57708 1.57950 1.58459 1.58859 Alpha virt. eigenvalues -- 1.59089 1.59583 1.60771 1.60909 1.61642 Alpha virt. eigenvalues -- 1.62285 1.62843 1.63595 1.63994 1.65490 Alpha virt. eigenvalues -- 1.65621 1.65835 1.66000 1.66582 1.67293 Alpha virt. eigenvalues -- 1.67702 1.67984 1.68400 1.68875 1.70104 Alpha virt. eigenvalues -- 1.70662 1.71282 1.71553 1.71912 1.73089 Alpha virt. eigenvalues -- 1.75592 1.75915 1.77931 1.78274 1.78461 Alpha virt. eigenvalues -- 1.79944 1.80243 1.80614 1.81271 1.81441 Alpha virt. eigenvalues -- 1.81518 1.82435 1.82969 1.83303 1.84637 Alpha virt. eigenvalues -- 1.85483 1.86474 1.87139 1.87519 1.88084 Alpha virt. eigenvalues -- 1.89371 1.90546 1.92708 1.93155 1.94087 Alpha virt. eigenvalues -- 1.95255 1.96835 1.96950 1.98451 1.99557 Alpha virt. eigenvalues -- 2.00290 2.00596 2.00761 2.02846 2.03261 Alpha virt. eigenvalues -- 2.04091 2.05182 2.06808 2.06966 2.07940 Alpha virt. eigenvalues -- 2.08523 2.08931 2.09718 2.10385 2.10776 Alpha virt. eigenvalues -- 2.12081 2.13783 2.14226 2.14940 2.15937 Alpha virt. eigenvalues -- 2.16674 2.17552 2.19131 2.19711 2.20291 Alpha virt. eigenvalues -- 2.20949 2.21403 2.22243 2.23448 2.25095 Alpha virt. eigenvalues -- 2.25577 2.27642 2.28545 2.30316 2.31773 Alpha virt. eigenvalues -- 2.32426 2.32918 2.34423 2.34729 2.36338 Alpha virt. eigenvalues -- 2.38231 2.41270 2.41690 2.45134 2.45995 Alpha virt. eigenvalues -- 2.46737 2.48299 2.48837 2.51509 2.56072 Alpha virt. eigenvalues -- 2.57202 2.58924 2.59644 2.62237 2.62500 Alpha virt. eigenvalues -- 2.67303 2.69565 2.70866 2.71479 2.72914 Alpha virt. eigenvalues -- 2.75215 2.76188 2.79450 2.79949 2.84504 Alpha virt. eigenvalues -- 2.87164 2.87880 2.90438 2.92151 2.95167 Alpha virt. eigenvalues -- 2.97085 2.99155 3.02417 3.06341 3.06504 Alpha virt. eigenvalues -- 3.07065 3.08779 3.09525 3.11824 3.14331 Alpha virt. eigenvalues -- 3.16050 3.17108 3.18649 3.22176 3.23769 Alpha virt. eigenvalues -- 3.25856 3.27230 3.27496 3.29008 3.31844 Alpha virt. eigenvalues -- 3.32099 3.32489 3.33121 3.36380 3.37496 Alpha virt. eigenvalues -- 3.38720 3.39642 3.40864 3.41446 3.43137 Alpha virt. eigenvalues -- 3.45261 3.45591 3.46417 3.47456 3.48180 Alpha virt. eigenvalues -- 3.49588 3.51055 3.53136 3.53248 3.53469 Alpha virt. eigenvalues -- 3.55151 3.56109 3.56323 3.56752 3.57854 Alpha virt. eigenvalues -- 3.58209 3.58835 3.59947 3.60661 3.61495 Alpha virt. eigenvalues -- 3.62894 3.62956 3.63888 3.64493 3.65704 Alpha virt. eigenvalues -- 3.66782 3.68866 3.68944 3.70494 3.71072 Alpha virt. eigenvalues -- 3.72575 3.73013 3.73498 3.76030 3.76196 Alpha virt. eigenvalues -- 3.77253 3.79015 3.79654 3.80019 3.80833 Alpha virt. eigenvalues -- 3.81641 3.82682 3.82846 3.85513 3.86890 Alpha virt. eigenvalues -- 3.87579 3.89157 3.89980 3.91120 3.91848 Alpha virt. eigenvalues -- 3.92019 3.92904 3.96095 3.96765 3.97875 Alpha virt. eigenvalues -- 3.98423 3.99151 3.99467 4.00186 4.01175 Alpha virt. eigenvalues -- 4.01502 4.03169 4.04716 4.05165 4.06478 Alpha virt. eigenvalues -- 4.06767 4.07704 4.08116 4.08966 4.10225 Alpha virt. eigenvalues -- 4.11589 4.12626 4.13863 4.15790 4.16736 Alpha virt. eigenvalues -- 4.18781 4.19007 4.20217 4.20519 4.21073 Alpha virt. eigenvalues -- 4.21511 4.25287 4.27005 4.28012 4.29685 Alpha virt. eigenvalues -- 4.30031 4.31283 4.35680 4.36716 4.37238 Alpha virt. eigenvalues -- 4.38267 4.39032 4.41918 4.42378 4.42760 Alpha virt. eigenvalues -- 4.44744 4.45368 4.46882 4.47924 4.49576 Alpha virt. eigenvalues -- 4.50819 4.52000 4.53038 4.53656 4.55550 Alpha virt. eigenvalues -- 4.56077 4.58083 4.59030 4.59562 4.60713 Alpha virt. eigenvalues -- 4.61145 4.61627 4.65160 4.66074 4.66750 Alpha virt. eigenvalues -- 4.67534 4.68077 4.69402 4.69941 4.73632 Alpha virt. eigenvalues -- 4.75591 4.76015 4.76652 4.77097 4.78462 Alpha virt. eigenvalues -- 4.80207 4.81443 4.84130 4.84224 4.85028 Alpha virt. eigenvalues -- 4.85297 4.86100 4.87656 4.89103 4.91376 Alpha virt. eigenvalues -- 4.91574 4.93101 4.96028 4.97794 4.99550 Alpha virt. eigenvalues -- 5.01193 5.02021 5.02714 5.07242 5.07333 Alpha virt. eigenvalues -- 5.09738 5.09928 5.10656 5.13375 5.13815 Alpha virt. eigenvalues -- 5.14444 5.15484 5.16168 5.16812 5.17754 Alpha virt. eigenvalues -- 5.19646 5.21053 5.23433 5.23939 5.24991 Alpha virt. eigenvalues -- 5.25672 5.28327 5.29793 5.31969 5.32823 Alpha virt. eigenvalues -- 5.34487 5.35659 5.36338 5.36486 5.37179 Alpha virt. eigenvalues -- 5.38817 5.41723 5.41779 5.42632 5.48020 Alpha virt. eigenvalues -- 5.48277 5.51030 5.51222 5.52756 5.56011 Alpha virt. eigenvalues -- 5.57010 5.58748 5.61823 5.65583 5.65890 Alpha virt. eigenvalues -- 5.67305 5.68241 5.69937 5.73878 5.82069 Alpha virt. eigenvalues -- 5.83211 5.83322 5.84408 5.85452 5.87469 Alpha virt. eigenvalues -- 5.88303 5.91045 5.92530 5.93681 5.95151 Alpha virt. eigenvalues -- 5.99851 6.01903 6.04142 6.06211 6.09251 Alpha virt. eigenvalues -- 6.11746 6.13021 6.18246 6.25267 6.42471 Alpha virt. eigenvalues -- 6.45327 6.45532 6.54648 6.56857 6.58218 Alpha virt. eigenvalues -- 6.59603 6.64989 6.67410 6.70490 6.71939 Alpha virt. eigenvalues -- 6.74436 6.76704 6.79201 6.85551 6.86297 Alpha virt. eigenvalues -- 6.92385 7.00688 7.10418 7.11642 7.15955 Alpha virt. eigenvalues -- 7.22587 7.29202 7.32011 7.36499 7.43933 Alpha virt. eigenvalues -- 7.45097 7.47119 7.53625 7.63971 7.78473 Alpha virt. eigenvalues -- 7.89716 8.02895 8.03874 8.51190 15.32599 Alpha virt. eigenvalues -- 17.14558 17.44515 17.55111 17.64502 17.77704 Alpha virt. eigenvalues -- 18.27927 19.32206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232566 -0.553548 0.083143 0.000866 0.005585 0.007738 2 O -0.553548 9.666302 -0.219413 -0.092729 0.008652 -0.003521 3 H 0.083143 -0.219413 0.758308 -0.050617 -0.008212 0.001160 4 O 0.000866 -0.092729 -0.050617 8.129165 0.158154 0.002840 5 C 0.005585 0.008652 -0.008212 0.158154 5.494246 0.338623 6 H 0.007738 -0.003521 0.001160 0.002840 0.338623 0.313424 7 H -0.002273 0.003415 0.001694 -0.033547 0.390191 0.002646 8 H 0.000027 -0.003096 -0.003807 0.003553 0.377057 0.002913 9 C 0.003452 0.010444 -0.003981 0.154844 0.033264 -0.008861 10 H -0.002543 0.003225 0.001849 -0.030188 0.008192 0.000003 11 H 0.008439 -0.001999 0.004701 0.002779 -0.007749 -0.004354 12 H -0.000045 -0.003595 -0.004205 0.004244 0.004735 0.000560 13 C -0.621247 -0.006418 -0.016515 0.004190 -0.000038 0.000621 14 H -0.060648 0.012961 -0.004989 0.001375 -0.000131 -0.000104 15 H -0.071156 0.002516 -0.000773 -0.000354 0.000161 0.000099 16 H -0.062752 0.013599 -0.004568 0.001252 0.000213 0.000187 17 C -0.081674 0.111596 0.018994 -0.022024 -0.007502 0.003582 18 H 0.010285 0.001008 -0.004931 -0.000704 -0.001750 0.000233 19 H -0.048678 0.013833 -0.006893 0.007204 0.003210 -0.006693 20 H 0.000894 -0.009271 0.017113 -0.007477 0.000026 0.001569 21 C -0.060306 0.099282 0.020582 -0.026335 -0.004688 -0.000177 22 H -0.003073 -0.005061 0.017201 -0.009117 -0.000474 0.000138 23 H -0.048673 0.013878 -0.011754 0.008317 0.004130 0.002504 24 H 0.009668 -0.000711 -0.002513 -0.001344 -0.000324 -0.000322 7 8 9 10 11 12 1 C -0.002273 0.000027 0.003452 -0.002543 0.008439 -0.000045 2 O 0.003415 -0.003096 0.010444 0.003225 -0.001999 -0.003595 3 H 0.001694 -0.003807 -0.003981 0.001849 0.004701 -0.004205 4 O -0.033547 0.003553 0.154844 -0.030188 0.002779 0.004244 5 C 0.390191 0.377057 0.033264 0.008192 -0.007749 0.004735 6 H 0.002646 0.002913 -0.008861 0.000003 -0.004354 0.000560 7 H 0.340866 0.006159 0.008421 0.005992 0.000063 -0.001739 8 H 0.006159 0.327627 0.004623 -0.001908 0.000301 0.005608 9 C 0.008421 0.004623 5.505812 0.396757 0.327120 0.380182 10 H 0.005992 -0.001908 0.396757 0.340453 0.000562 0.007300 11 H 0.000063 0.000301 0.327120 0.000562 0.309083 0.001727 12 H -0.001739 0.005608 0.380182 0.007300 0.001727 0.327018 13 C 0.000021 -0.000320 -0.000200 0.000022 0.001160 -0.000344 14 H -0.000010 0.000025 0.000159 -0.000003 0.000248 -0.000012 15 H 0.000020 -0.000047 0.000141 0.000021 0.000139 -0.000056 16 H 0.000006 -0.000029 -0.000116 -0.000007 -0.000100 0.000021 17 C 0.000260 -0.000516 -0.004756 0.000477 -0.000382 0.000548 18 H 0.000059 -0.000064 -0.000029 0.000042 -0.000251 0.000049 19 H -0.000804 0.000538 0.002773 -0.000352 0.002554 0.000168 20 H -0.000120 -0.000095 -0.000490 0.000003 0.000004 -0.000005 21 C 0.000266 0.000507 -0.007436 0.000380 0.004348 -0.000484 22 H -0.000010 -0.000040 -0.001127 -0.000125 0.001656 -0.000251 23 H -0.000513 0.000364 0.004271 -0.001000 -0.008961 0.001197 24 H 0.000054 0.000033 -0.001609 0.000138 0.000540 -0.000094 13 14 15 16 17 18 1 C -0.621247 -0.060648 -0.071156 -0.062752 -0.081674 0.010285 2 O -0.006418 0.012961 0.002516 0.013599 0.111596 0.001008 3 H -0.016515 -0.004989 -0.000773 -0.004568 0.018994 -0.004931 4 O 0.004190 0.001375 -0.000354 0.001252 -0.022024 -0.000704 5 C -0.000038 -0.000131 0.000161 0.000213 -0.007502 -0.001750 6 H 0.000621 -0.000104 0.000099 0.000187 0.003582 0.000233 7 H 0.000021 -0.000010 0.000020 0.000006 0.000260 0.000059 8 H -0.000320 0.000025 -0.000047 -0.000029 -0.000516 -0.000064 9 C -0.000200 0.000159 0.000141 -0.000116 -0.004756 -0.000029 10 H 0.000022 -0.000003 0.000021 -0.000007 0.000477 0.000042 11 H 0.001160 0.000248 0.000139 -0.000100 -0.000382 -0.000251 12 H -0.000344 -0.000012 -0.000056 0.000021 0.000548 0.000049 13 C 6.923717 0.447194 0.439058 0.450617 -0.050310 -0.010180 14 H 0.447194 0.352556 0.012141 0.015255 0.005445 0.000228 15 H 0.439058 0.012141 0.340204 0.011333 -0.009416 -0.001543 16 H 0.450617 0.015255 0.011333 0.355065 -0.029983 -0.002521 17 C -0.050310 0.005445 -0.009416 -0.029983 6.399288 0.410153 18 H -0.010180 0.000228 -0.001543 -0.002521 0.410153 0.412569 19 H 0.025654 0.003000 0.002243 -0.000450 0.299305 -0.028319 20 H -0.062681 -0.004967 -0.005563 -0.016009 0.459017 -0.008537 21 C -0.057456 -0.029936 -0.009862 0.004473 -0.052835 0.010948 22 H -0.068528 -0.016888 -0.005833 -0.005404 0.005523 0.003115 23 H 0.020635 -0.000709 0.002498 0.002843 -0.061433 -0.001710 24 H 0.000269 -0.001428 -0.001712 0.000575 0.014754 -0.013530 19 20 21 22 23 24 1 C -0.048678 0.000894 -0.060306 -0.003073 -0.048673 0.009668 2 O 0.013833 -0.009271 0.099282 -0.005061 0.013878 -0.000711 3 H -0.006893 0.017113 0.020582 0.017201 -0.011754 -0.002513 4 O 0.007204 -0.007477 -0.026335 -0.009117 0.008317 -0.001344 5 C 0.003210 0.000026 -0.004688 -0.000474 0.004130 -0.000324 6 H -0.006693 0.001569 -0.000177 0.000138 0.002504 -0.000322 7 H -0.000804 -0.000120 0.000266 -0.000010 -0.000513 0.000054 8 H 0.000538 -0.000095 0.000507 -0.000040 0.000364 0.000033 9 C 0.002773 -0.000490 -0.007436 -0.001127 0.004271 -0.001609 10 H -0.000352 0.000003 0.000380 -0.000125 -0.001000 0.000138 11 H 0.002554 0.000004 0.004348 0.001656 -0.008961 0.000540 12 H 0.000168 -0.000005 -0.000484 -0.000251 0.001197 -0.000094 13 C 0.025654 -0.062681 -0.057456 -0.068528 0.020635 0.000269 14 H 0.003000 -0.004967 -0.029936 -0.016888 -0.000709 -0.001428 15 H 0.002243 -0.005563 -0.009862 -0.005833 0.002498 -0.001712 16 H -0.000450 -0.016009 0.004473 -0.005404 0.002843 0.000575 17 C 0.299305 0.459017 -0.052835 0.005523 -0.061433 0.014754 18 H -0.028319 -0.008537 0.010948 0.003115 -0.001710 -0.013530 19 H 0.394860 -0.006943 -0.053142 -0.003747 -0.015892 -0.001301 20 H -0.006943 0.389734 0.006004 0.004547 -0.003665 0.002483 21 C -0.053142 0.006004 6.387227 0.459319 0.297407 0.403792 22 H -0.003747 0.004547 0.459319 0.399113 -0.003541 -0.020625 23 H -0.015892 -0.003665 0.297407 -0.003541 0.432727 -0.051720 24 H -0.001301 0.002483 0.403792 -0.020625 -0.051720 0.455879 Mulliken charges: 1 1 C 2.253951 2 O -1.061349 3 H 0.418428 4 O -0.204346 5 C -0.795571 6 H 0.345192 7 H 0.278882 8 H 0.280586 9 C -0.803658 10 H 0.270711 11 H 0.358373 12 H 0.277472 13 C -1.418922 14 H 0.269236 15 H 0.295741 16 H 0.266500 17 C -1.408111 18 H 0.225382 19 H 0.417871 20 H 0.244431 21 C -1.391879 22 H 0.253231 23 H 0.418801 24 H 0.209049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.253951 2 O -0.642921 4 O -0.204346 5 C 0.109089 9 C 0.102899 13 C -0.587446 17 C -0.520427 21 C -0.510798 Electronic spatial extent (au): = 1576.2713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5647 Y= 0.0017 Z= 1.3291 Tot= 2.8886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0586 YY= -51.0242 ZZ= -56.6109 XY= 0.0067 XZ= -2.2836 YZ= -0.0406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8393 YY= -0.1263 ZZ= -5.7130 XY= 0.0067 XZ= -2.2836 YZ= -0.0406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.8779 YYY= -0.0848 ZZZ= -0.0676 XYY= 9.5705 XXY= 0.3220 XXZ= -0.4150 XZZ= 6.0741 YZZ= 0.1051 YYZ= -3.0184 XYZ= 0.0373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1478.4767 YYYY= -377.0301 ZZZZ= -236.0014 XXXY= 0.8871 XXXZ= -2.3587 YYYX= 0.8174 YYYZ= 0.0342 ZZZX= -4.5745 ZZZY= 0.0334 XXYY= -306.0381 XXZZ= -281.7748 YYZZ= -104.5785 XXYZ= -0.2448 YYXZ= 5.3813 ZZXY= -0.3062 N-N= 4.224007442306D+02 E-N=-1.751373943591D+03 KE= 3.863430251815D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375214 0.000018949 -0.000031703 2 8 0.006903781 0.000170671 -0.002756908 3 1 -0.007051951 -0.000191869 0.002631740 4 8 -0.000279806 0.000023259 0.000011001 5 6 0.000035848 0.000151405 0.000014085 6 1 0.000016464 0.000009739 0.000009325 7 1 -0.000022955 -0.000006463 -0.000000874 8 1 0.000011828 0.000000437 -0.000004311 9 6 0.000010759 -0.000162879 0.000052183 10 1 -0.000013352 0.000011643 0.000008299 11 1 0.000017324 -0.000013100 -0.000001883 12 1 0.000000674 -0.000007472 0.000002178 13 6 0.000043784 -0.000001863 0.000069511 14 1 -0.000008029 -0.000003291 0.000006456 15 1 0.000019838 0.000000635 -0.000003288 16 1 -0.000007868 0.000003672 0.000004984 17 6 -0.000044121 -0.000035593 0.000033844 18 1 -0.000019500 0.000014029 -0.000032038 19 1 0.000032208 -0.000004793 -0.000006143 20 1 0.000006696 -0.000012028 -0.000002365 21 6 -0.000034907 0.000033004 0.000038497 22 1 0.000002693 0.000014554 -0.000002784 23 1 0.000020230 -0.000000754 -0.000005612 24 1 -0.000014850 -0.000011891 -0.000034195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007051951 RMS 0.001248790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007767689 RMS 0.000746748 Search for a local minimum. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00383 0.00385 Eigenvalues --- 0.00481 0.01404 0.01594 0.01599 0.02351 Eigenvalues --- 0.04514 0.05241 0.05572 0.05572 0.05667 Eigenvalues --- 0.05685 0.05686 0.05762 0.05993 0.06540 Eigenvalues --- 0.07722 0.07724 0.08128 0.08131 0.12495 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16494 0.20156 0.29522 Eigenvalues --- 0.29531 0.30218 0.34211 0.34216 0.34228 Eigenvalues --- 0.34233 0.34603 0.34608 0.34674 0.34675 Eigenvalues --- 0.34757 0.34785 0.34794 0.34810 0.34812 Eigenvalues --- 0.35082 0.35089 0.42196 0.44416 0.44475 Eigenvalues --- 0.55768 RFO step: Lambda=-1.12014516D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01482255 RMS(Int)= 0.00003836 Iteration 2 RMS(Cart)= 0.00007412 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68674 0.00026 0.00000 0.00063 0.00063 2.68737 R2 2.87531 0.00001 0.00000 0.00004 0.00004 2.87535 R3 2.88908 0.00003 0.00000 0.00011 0.00011 2.88919 R4 2.88927 0.00003 0.00000 0.00010 0.00010 2.88937 R5 1.81155 0.00777 0.00000 0.01393 0.01393 1.82547 R6 3.56233 0.00024 0.00000 0.00460 0.00460 3.56693 R7 2.65890 -0.00015 0.00000 -0.00034 -0.00034 2.65855 R8 2.65960 -0.00016 0.00000 -0.00036 -0.00036 2.65923 R9 2.05531 0.00000 0.00000 0.00001 0.00001 2.05532 R10 2.06946 0.00002 0.00000 0.00005 0.00005 2.06951 R11 2.06976 0.00000 0.00000 0.00000 0.00000 2.06975 R12 2.06938 0.00002 0.00000 0.00005 0.00005 2.06943 R13 2.05541 0.00000 0.00000 0.00000 0.00000 2.05542 R14 2.06967 0.00000 0.00000 -0.00001 -0.00001 2.06966 R15 2.05984 -0.00001 0.00000 -0.00002 -0.00002 2.05982 R16 2.06072 0.00001 0.00000 0.00003 0.00003 2.06075 R17 2.05981 -0.00001 0.00000 -0.00002 -0.00002 2.05979 R18 2.06208 -0.00004 0.00000 -0.00011 -0.00011 2.06197 R19 2.06325 -0.00003 0.00000 -0.00009 -0.00009 2.06316 R20 2.06011 0.00001 0.00000 0.00003 0.00003 2.06014 R21 2.06025 0.00001 0.00000 0.00004 0.00004 2.06029 R22 2.06316 -0.00002 0.00000 -0.00006 -0.00006 2.06310 R23 2.06206 -0.00004 0.00000 -0.00010 -0.00010 2.06196 A1 1.84756 0.00007 0.00000 0.00069 0.00069 1.84824 A2 1.91451 -0.00003 0.00000 -0.00022 -0.00022 1.91428 A3 1.91472 -0.00003 0.00000 -0.00026 -0.00026 1.91445 A4 1.93099 -0.00003 0.00000 -0.00011 -0.00011 1.93088 A5 1.93086 -0.00002 0.00000 -0.00008 -0.00008 1.93078 A6 1.92379 0.00004 0.00000 0.00001 0.00001 1.92380 A7 1.88250 0.00047 0.00000 0.00293 0.00293 1.88544 A8 2.03705 0.00001 0.00000 0.00003 0.00003 2.03708 A9 1.98187 0.00007 0.00000 0.00052 0.00052 1.98239 A10 1.97673 -0.00008 0.00000 -0.00031 -0.00031 1.97642 A11 1.87343 -0.00003 0.00000 -0.00023 -0.00023 1.87321 A12 1.93677 0.00003 0.00000 0.00019 0.00019 1.93696 A13 1.94019 -0.00001 0.00000 -0.00006 -0.00006 1.94013 A14 1.90788 0.00001 0.00000 0.00005 0.00005 1.90793 A15 1.90477 0.00001 0.00000 0.00002 0.00002 1.90479 A16 1.90029 0.00000 0.00000 0.00002 0.00002 1.90031 A17 1.93670 0.00002 0.00000 0.00018 0.00018 1.93688 A18 1.87261 -0.00003 0.00000 -0.00023 -0.00023 1.87238 A19 1.93999 -0.00001 0.00000 -0.00006 -0.00006 1.93994 A20 1.90868 0.00001 0.00000 0.00005 0.00005 1.90873 A21 1.90084 0.00000 0.00000 0.00002 0.00002 1.90086 A22 1.90451 0.00001 0.00000 0.00003 0.00003 1.90454 A23 1.92245 -0.00001 0.00000 -0.00010 -0.00010 1.92235 A24 1.93412 0.00003 0.00000 0.00021 0.00021 1.93434 A25 1.92242 -0.00001 0.00000 -0.00010 -0.00010 1.92231 A26 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A27 1.88993 0.00001 0.00000 0.00000 0.00000 1.88992 A28 1.89704 0.00000 0.00000 0.00000 0.00000 1.89703 A29 1.94136 -0.00003 0.00000 -0.00020 -0.00020 1.94116 A30 1.92355 0.00002 0.00000 0.00012 0.00012 1.92367 A31 1.92029 0.00001 0.00000 0.00007 0.00007 1.92037 A32 1.88631 0.00000 0.00000 -0.00002 -0.00002 1.88629 A33 1.89598 0.00000 0.00000 -0.00002 -0.00002 1.89595 A34 1.89532 0.00000 0.00000 0.00005 0.00005 1.89537 A35 1.92012 0.00001 0.00000 0.00007 0.00007 1.92020 A36 1.92350 0.00000 0.00000 0.00005 0.00005 1.92354 A37 1.94139 -0.00003 0.00000 -0.00018 -0.00018 1.94120 A38 1.89596 0.00000 0.00000 0.00004 0.00004 1.89601 A39 1.89564 0.00000 0.00000 -0.00001 -0.00001 1.89562 A40 1.88621 0.00001 0.00000 0.00003 0.00003 1.88624 A41 3.09647 0.00000 0.00000 0.00097 0.00097 3.09744 A42 3.07385 0.00004 0.00000 0.01554 0.01554 3.08939 D1 3.14064 0.00000 0.00000 0.00020 0.00020 3.14084 D2 1.05680 0.00001 0.00000 0.00006 0.00006 1.05686 D3 -1.05875 0.00000 0.00000 0.00036 0.00036 -1.05839 D4 1.04226 0.00000 0.00000 -0.00004 -0.00004 1.04222 D5 -3.14112 0.00000 0.00000 0.00002 0.00002 -3.14110 D6 -1.04129 0.00000 0.00000 0.00009 0.00009 -1.04120 D7 3.11521 -0.00001 0.00000 0.00003 0.00003 3.11524 D8 -1.06817 -0.00001 0.00000 0.00010 0.00010 -1.06807 D9 1.03166 0.00000 0.00000 0.00017 0.00017 1.03183 D10 -1.03088 0.00000 0.00000 -0.00008 -0.00008 -1.03096 D11 1.06893 0.00001 0.00000 -0.00002 -0.00002 1.06891 D12 -3.11443 0.00001 0.00000 0.00005 0.00005 -3.11438 D13 3.10277 0.00003 0.00000 0.00048 0.00048 3.10324 D14 -1.08860 0.00002 0.00000 0.00041 0.00041 -1.08819 D15 1.00097 0.00003 0.00000 0.00059 0.00059 1.00156 D16 1.07089 -0.00002 0.00000 -0.00016 -0.00016 1.07073 D17 -3.12047 -0.00003 0.00000 -0.00023 -0.00023 -3.12071 D18 -1.03090 -0.00002 0.00000 -0.00005 -0.00005 -1.03095 D19 -1.07034 -0.00001 0.00000 0.00001 0.00001 -1.07033 D20 1.02149 -0.00001 0.00000 -0.00006 -0.00006 1.02143 D21 3.11106 0.00000 0.00000 0.00012 0.00012 3.11118 D22 -0.99860 -0.00003 0.00000 -0.00016 -0.00016 -0.99876 D23 1.09163 -0.00002 0.00000 -0.00003 -0.00003 1.09160 D24 -3.09987 -0.00002 0.00000 -0.00007 -0.00007 -3.09994 D25 1.03333 0.00002 0.00000 0.00047 0.00047 1.03380 D26 3.12356 0.00003 0.00000 0.00060 0.00060 3.12416 D27 -1.06794 0.00003 0.00000 0.00056 0.00056 -1.06739 D28 -3.10856 0.00000 0.00000 0.00028 0.00028 -3.10827 D29 -1.01833 0.00001 0.00000 0.00042 0.00042 -1.01791 D30 1.07336 0.00000 0.00000 0.00037 0.00037 1.07373 D31 -1.96990 -0.00001 0.00000 -0.00631 -0.00631 -1.97621 D32 1.94403 -0.00001 0.00000 -0.00414 -0.00415 1.93988 D33 0.76834 -0.00001 0.00000 0.00024 0.00024 0.76858 D34 2.85204 0.00000 0.00000 0.00027 0.00027 2.85231 D35 -1.31355 0.00001 0.00000 0.00039 0.00039 -1.31316 D36 3.11905 0.00001 0.00000 0.00074 0.00074 3.11979 D37 -1.08043 0.00002 0.00000 0.00077 0.00077 -1.07967 D38 1.03716 0.00003 0.00000 0.00088 0.00088 1.03805 D39 -2.82606 0.00000 0.00000 0.00041 0.00041 -2.82565 D40 -0.74193 0.00000 0.00000 0.00043 0.00043 -0.74150 D41 1.33902 -0.00001 0.00000 0.00030 0.00030 1.33932 D42 1.08089 0.00001 0.00000 0.00014 0.00014 1.08104 D43 -3.11816 0.00001 0.00000 0.00016 0.00016 -3.11800 D44 -1.03722 0.00000 0.00000 0.00003 0.00003 -1.03719 Item Value Threshold Converged? Maximum Force 0.007768 0.000002 NO RMS Force 0.000747 0.000001 NO Maximum Displacement 0.038611 0.000006 NO RMS Displacement 0.014815 0.000004 NO Predicted change in Energy=-5.603700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553435 -0.003234 -0.008508 2 8 0 0.629754 0.008945 -1.089720 3 1 0 -0.262748 -0.011281 -0.720687 4 8 0 -1.957772 -0.015341 0.109784 5 6 0 -2.751649 -1.161411 -0.078628 6 1 0 -2.106203 -2.027298 0.050121 7 1 0 -3.562704 -1.201715 0.656147 8 1 0 -3.183683 -1.182074 -1.084873 9 6 0 -2.669633 1.186920 -0.057706 10 1 0 -3.475413 1.271281 0.679070 11 1 0 -1.964220 2.002544 0.084404 12 1 0 -3.099165 1.255096 -1.062870 13 6 0 2.936647 0.028400 -0.641678 14 1 0 3.051695 0.927249 -1.247447 15 1 0 3.713622 0.020845 0.123467 16 1 0 3.073776 -0.839000 -1.287354 17 6 0 1.366519 -1.278382 0.814030 18 1 0 2.089894 -1.332145 1.629164 19 1 0 0.364907 -1.304209 1.247713 20 1 0 1.492703 -2.154796 0.178053 21 6 0 1.334798 1.229112 0.869739 22 1 0 1.435566 2.135674 0.272530 23 1 0 0.334372 1.208429 1.306350 24 1 0 2.059182 1.266777 1.684871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422095 0.000000 3 H 1.950843 0.965999 0.000000 4 O 3.513220 2.852138 1.887539 0.000000 5 C 4.458704 3.718323 2.815966 1.406846 0.000000 6 H 4.182490 3.595968 2.838450 2.018307 1.087629 7 H 5.296509 4.700048 3.768622 2.069251 1.095139 8 H 4.998851 3.995103 3.167846 2.071552 1.095267 9 C 4.387846 3.652210 2.769174 1.407206 2.349856 10 H 5.233208 4.644837 3.731689 2.069473 2.648761 11 H 4.050393 3.475875 2.756568 2.018055 3.264542 12 H 4.933737 3.931723 3.125069 2.071691 2.632301 13 C 1.521571 2.350080 3.200617 4.951964 5.838612 14 H 2.155354 2.594987 3.484802 5.274970 6.277534 15 H 2.164348 3.313941 4.065113 5.671526 6.575583 16 H 2.155316 2.594477 3.484053 5.286481 5.958233 17 C 1.528892 2.413359 2.572045 3.625210 4.215427 18 H 2.176181 3.364946 3.577906 4.519523 5.136754 19 H 2.164076 2.694088 2.437256 2.889793 3.390058 20 H 2.160488 2.652113 2.912730 4.060505 4.366603 21 C 1.528986 2.413582 2.572972 3.601002 4.828359 22 H 2.160511 2.651044 2.912073 4.020957 5.341053 23 H 2.164047 2.695768 2.439903 2.860648 4.130113 24 H 2.176291 3.365080 3.579316 4.501183 5.670108 6 7 8 9 10 6 H 0.000000 7 H 1.780520 0.000000 8 H 1.778644 1.781907 0.000000 9 C 3.265008 2.648157 2.632765 0.000000 10 H 3.626422 2.474643 3.035713 1.095096 0.000000 11 H 4.032488 3.626198 3.605009 1.087679 1.781032 12 H 3.605389 3.034107 2.438734 1.095217 1.782184 13 C 5.489519 6.740853 6.254607 5.754439 6.663606 14 H 6.084155 7.204612 6.584497 5.849488 6.814174 15 H 6.170140 7.397521 7.104921 6.491417 7.318094 16 H 5.480244 6.924711 6.270127 6.213142 7.156255 17 C 3.633763 4.932347 4.931475 4.809175 5.473875 18 H 4.536942 5.737215 5.932885 5.643077 6.217166 19 H 2.839626 3.973234 4.248337 4.137424 4.658816 20 H 3.603436 5.166631 4.940623 5.343003 6.055675 21 C 4.807959 5.471752 5.481879 4.110645 4.814173 22 H 5.470277 6.022294 5.847004 4.226328 5.003015 23 H 4.243165 4.628040 4.879463 3.299266 3.861592 24 H 5.556417 6.225538 6.415293 5.040302 5.625247 11 12 13 14 15 11 H 0.000000 12 H 1.778487 0.000000 13 C 5.333192 6.173590 0.000000 14 H 5.299952 6.162355 1.090010 0.000000 15 H 6.013863 7.024588 1.090502 1.771757 0.000000 16 H 5.944535 6.522333 1.089993 1.766838 1.771765 17 C 4.731877 5.466589 2.508400 3.457502 2.770155 18 H 5.471954 6.392745 2.779352 3.782171 2.595033 19 H 4.208650 4.887600 3.458250 4.292325 3.772742 20 H 5.407639 5.852563 2.742859 3.736510 3.109481 21 C 3.478286 4.836908 2.508388 2.742505 2.770493 22 H 3.407589 4.808585 2.744016 2.526360 3.111955 23 H 2.721635 4.171877 3.458196 3.739624 3.772121 24 H 4.392109 5.844550 2.777832 3.114298 2.593742 16 17 18 19 20 16 H 0.000000 17 C 2.742918 0.000000 18 H 3.117258 1.091148 0.000000 19 H 3.739112 1.091775 1.766880 0.000000 20 H 2.525575 1.090179 1.771755 1.771890 0.000000 21 C 3.457482 2.508314 2.776136 2.738844 3.457484 22 H 3.737065 3.457423 3.780790 3.732303 4.291890 23 H 4.292272 2.737141 3.104929 2.513508 3.731765 24 H 3.781245 2.777766 2.599700 3.109926 3.781343 21 22 23 24 21 C 0.000000 22 H 1.090261 0.000000 23 H 1.091746 1.772342 0.000000 24 H 1.091142 1.771606 1.766820 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554033 0.005063 -0.011262 2 8 0 -0.628962 0.000468 -1.091344 3 1 0 0.263083 0.016657 -0.721010 4 8 0 1.957030 0.012010 0.111653 5 6 0 2.752512 1.158605 -0.066516 6 1 0 2.107929 2.024202 0.068357 7 1 0 3.562659 1.192029 0.669605 8 1 0 3.185877 1.186838 -1.072004 9 6 0 2.667679 -1.189718 -0.064578 10 1 0 3.472400 -1.280965 0.672534 11 1 0 1.961113 -2.005612 0.070059 12 1 0 3.098435 -1.250328 -1.069703 13 6 0 -2.936457 -0.019823 -0.646449 14 1 0 -3.051786 -0.913635 -1.259573 15 1 0 -3.714416 -0.017487 0.117729 16 1 0 -3.071716 0.852902 -1.285307 17 6 0 -1.366670 1.273334 0.821742 18 1 0 -2.091039 1.321410 1.636348 19 1 0 -0.365593 1.294473 1.256910 20 1 0 -1.490986 2.154981 0.192669 21 6 0 -1.338001 -1.234564 0.857331 22 1 0 -1.439070 -2.136175 0.252724 23 1 0 -0.338119 -1.218590 1.295384 24 1 0 -2.063488 -1.277910 1.671199 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1643819 0.8762221 0.8122776 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.8075079426 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.7933274555 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004036 0.000559 0.000448 Ang= -0.47 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745254027 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189956 -0.000017828 0.000106385 2 8 0.000467936 0.000072661 -0.000262806 3 1 -0.000287700 -0.000150642 0.000225673 4 8 0.000037041 0.000099447 0.000012983 5 6 0.000070898 -0.000037638 -0.000027682 6 1 -0.000013357 -0.000001653 0.000001585 7 1 -0.000000848 0.000018033 0.000000263 8 1 0.000003175 -0.000005765 -0.000004789 9 6 0.000030145 -0.000024672 0.000029460 10 1 0.000003046 0.000003322 0.000002445 11 1 -0.000027187 0.000027898 -0.000003362 12 1 -0.000013369 0.000006624 -0.000002272 13 6 -0.000066178 0.000013901 -0.000076354 14 1 0.000011314 0.000002897 -0.000006249 15 1 -0.000029369 -0.000001626 0.000007512 16 1 0.000006781 -0.000001162 -0.000002780 17 6 0.000008395 0.000020185 0.000015085 18 1 0.000013175 -0.000011832 0.000010833 19 1 -0.000022550 -0.000006565 -0.000025355 20 1 -0.000004278 0.000004043 -0.000001528 21 6 0.000050623 -0.000026880 -0.000049992 22 1 -0.000019595 -0.000010632 0.000006377 23 1 -0.000015969 0.000020857 0.000021618 24 1 -0.000012170 0.000007028 0.000022950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467936 RMS 0.000086837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428158 RMS 0.000058436 Search for a local minimum. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.48D-05 DEPred=-5.60D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9091D-02 Trust test= 9.77D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00229 0.00230 0.00243 0.00383 0.00384 Eigenvalues --- 0.00481 0.01404 0.01594 0.01598 0.02351 Eigenvalues --- 0.04516 0.05272 0.05573 0.05573 0.05666 Eigenvalues --- 0.05684 0.05686 0.05763 0.06004 0.06536 Eigenvalues --- 0.07722 0.07724 0.08129 0.08132 0.12479 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.16303 0.16522 0.20143 0.29522 Eigenvalues --- 0.29532 0.30217 0.34211 0.34216 0.34228 Eigenvalues --- 0.34233 0.34603 0.34608 0.34674 0.34676 Eigenvalues --- 0.34757 0.34785 0.34794 0.34810 0.34812 Eigenvalues --- 0.35082 0.35089 0.42193 0.44420 0.44473 Eigenvalues --- 0.52057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.51807937D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99276 0.00724 Iteration 1 RMS(Cart)= 0.05299969 RMS(Int)= 0.00067287 Iteration 2 RMS(Cart)= 0.00169703 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68737 -0.00015 0.00000 -0.00026 -0.00027 2.68710 R2 2.87535 -0.00004 0.00000 -0.00012 -0.00012 2.87524 R3 2.88919 0.00000 0.00000 0.00000 0.00000 2.88919 R4 2.88937 -0.00001 0.00000 -0.00001 -0.00001 2.88935 R5 1.82547 0.00027 -0.00010 0.00270 0.00260 1.82808 R6 3.56693 -0.00008 -0.00003 -0.00070 -0.00073 3.56620 R7 2.65855 -0.00001 0.00000 -0.00007 -0.00007 2.65848 R8 2.65923 0.00001 0.00000 -0.00003 -0.00003 2.65921 R9 2.05532 -0.00001 0.00000 -0.00002 -0.00002 2.05530 R10 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R11 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 R12 2.06943 0.00000 0.00000 0.00001 0.00001 2.06944 R13 2.05542 0.00000 0.00000 0.00001 0.00001 2.05542 R14 2.06966 0.00001 0.00000 0.00002 0.00002 2.06968 R15 2.05982 0.00001 0.00000 0.00002 0.00002 2.05984 R16 2.06075 -0.00002 0.00000 -0.00004 -0.00004 2.06071 R17 2.05979 0.00000 0.00000 0.00001 0.00001 2.05980 R18 2.06197 0.00002 0.00000 0.00003 0.00003 2.06201 R19 2.06316 0.00001 0.00000 0.00002 0.00002 2.06317 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R21 2.06029 -0.00001 0.00000 -0.00003 -0.00003 2.06026 R22 2.06310 0.00002 0.00000 0.00006 0.00006 2.06316 R23 2.06196 0.00001 0.00000 0.00001 0.00001 2.06197 A1 1.84824 -0.00005 0.00000 -0.00054 -0.00054 1.84770 A2 1.91428 0.00001 0.00000 -0.00004 -0.00003 1.91425 A3 1.91445 0.00002 0.00000 0.00004 0.00004 1.91450 A4 1.93088 0.00003 0.00000 0.00024 0.00024 1.93112 A5 1.93078 0.00001 0.00000 0.00011 0.00011 1.93089 A6 1.92380 -0.00002 0.00000 0.00015 0.00015 1.92395 A7 1.88544 -0.00043 -0.00002 -0.00219 -0.00221 1.88323 A8 2.03708 -0.00009 0.00000 -0.00075 -0.00074 2.03634 A9 1.98239 0.00008 0.00000 0.00071 0.00071 1.98310 A10 1.97642 0.00001 0.00000 0.00000 -0.00005 1.97638 A11 1.87321 0.00002 0.00000 0.00011 0.00011 1.87332 A12 1.93696 -0.00003 0.00000 -0.00016 -0.00016 1.93680 A13 1.94013 0.00001 0.00000 0.00002 0.00002 1.94016 A14 1.90793 0.00000 0.00000 0.00003 0.00003 1.90796 A15 1.90479 -0.00001 0.00000 -0.00001 -0.00001 1.90479 A16 1.90031 0.00001 0.00000 0.00000 0.00000 1.90031 A17 1.93688 -0.00001 0.00000 -0.00008 -0.00008 1.93680 A18 1.87238 0.00006 0.00000 0.00035 0.00035 1.87273 A19 1.93994 0.00001 0.00000 0.00004 0.00004 1.93997 A20 1.90873 -0.00002 0.00000 -0.00014 -0.00014 1.90859 A21 1.90086 -0.00001 0.00000 -0.00010 -0.00010 1.90076 A22 1.90454 -0.00002 0.00000 -0.00007 -0.00007 1.90448 A23 1.92235 0.00002 0.00000 0.00015 0.00015 1.92250 A24 1.93434 -0.00004 0.00000 -0.00028 -0.00028 1.93406 A25 1.92231 0.00001 0.00000 0.00008 0.00008 1.92239 A26 1.89700 0.00001 0.00000 0.00003 0.00003 1.89702 A27 1.88992 -0.00001 0.00000 0.00001 0.00001 1.88994 A28 1.89703 0.00001 0.00000 0.00001 0.00001 1.89705 A29 1.94116 0.00002 0.00000 0.00017 0.00017 1.94132 A30 1.92367 -0.00002 0.00000 -0.00009 -0.00009 1.92358 A31 1.92037 -0.00001 0.00000 -0.00011 -0.00011 1.92026 A32 1.88629 0.00001 0.00000 0.00019 0.00019 1.88648 A33 1.89595 0.00000 0.00000 -0.00001 -0.00001 1.89594 A34 1.89537 0.00000 0.00000 -0.00015 -0.00015 1.89521 A35 1.92020 -0.00001 0.00000 -0.00001 -0.00001 1.92018 A36 1.92354 0.00003 0.00000 0.00014 0.00014 1.92369 A37 1.94120 0.00002 0.00000 0.00015 0.00015 1.94135 A38 1.89601 -0.00002 0.00000 -0.00017 -0.00017 1.89583 A39 1.89562 0.00000 0.00000 0.00007 0.00007 1.89569 A40 1.88624 -0.00003 0.00000 -0.00018 -0.00018 1.88606 A41 3.09744 -0.00008 -0.00001 -0.03404 -0.03402 3.06342 A42 3.08939 -0.00017 -0.00011 -0.06918 -0.06928 3.02011 D1 3.14084 0.00001 0.00000 0.00019 0.00019 3.14104 D2 1.05686 0.00000 0.00000 0.00023 0.00023 1.05710 D3 -1.05839 0.00000 0.00000 0.00004 0.00004 -1.05836 D4 1.04222 0.00001 0.00000 0.00009 0.00009 1.04230 D5 -3.14110 0.00000 0.00000 0.00004 0.00004 -3.14106 D6 -1.04120 0.00000 0.00000 -0.00007 -0.00007 -1.04127 D7 3.11524 0.00000 0.00000 -0.00014 -0.00014 3.11510 D8 -1.06807 0.00000 0.00000 -0.00019 -0.00019 -1.06826 D9 1.03183 -0.00001 0.00000 -0.00030 -0.00030 1.03152 D10 -1.03096 0.00001 0.00000 0.00029 0.00029 -1.03067 D11 1.06891 0.00000 0.00000 0.00025 0.00025 1.06916 D12 -3.11438 0.00000 0.00000 0.00013 0.00013 -3.11424 D13 3.10324 -0.00002 0.00000 0.00077 0.00076 3.10400 D14 -1.08819 0.00000 0.00000 0.00106 0.00105 -1.08714 D15 1.00156 -0.00002 0.00000 0.00075 0.00074 1.00230 D16 1.07073 0.00002 0.00000 0.00130 0.00130 1.07203 D17 -3.12071 0.00004 0.00000 0.00159 0.00159 -3.11911 D18 -1.03095 0.00002 0.00000 0.00128 0.00128 -1.02967 D19 -1.07033 0.00000 0.00000 0.00089 0.00089 -1.06943 D20 1.02143 0.00002 0.00000 0.00118 0.00118 1.02261 D21 3.11118 0.00000 0.00000 0.00087 0.00087 3.11205 D22 -0.99876 0.00003 0.00000 0.00049 0.00049 -0.99827 D23 1.09160 0.00002 0.00000 0.00035 0.00036 1.09196 D24 -3.09994 0.00002 0.00000 0.00032 0.00032 -3.09962 D25 1.03380 -0.00002 0.00000 -0.00008 -0.00008 1.03372 D26 3.12416 -0.00003 0.00000 -0.00021 -0.00021 3.12395 D27 -1.06739 -0.00003 0.00000 -0.00025 -0.00025 -1.06764 D28 -3.10827 0.00001 0.00000 0.00041 0.00041 -3.10787 D29 -1.01791 0.00001 0.00000 0.00027 0.00027 -1.01764 D30 1.07373 0.00000 0.00000 0.00024 0.00023 1.07396 D31 -1.97621 0.00004 0.00005 0.01263 0.01276 -1.96345 D32 1.93988 -0.00002 0.00003 -0.00569 -0.00575 1.93414 D33 0.76858 -0.00001 0.00000 0.00039 0.00040 0.76898 D34 2.85231 -0.00001 0.00000 0.00041 0.00042 2.85273 D35 -1.31316 -0.00002 0.00000 0.00032 0.00033 -1.31283 D36 3.11979 0.00003 -0.00001 0.00067 0.00065 3.12043 D37 -1.07967 0.00003 -0.00001 0.00068 0.00066 -1.07901 D38 1.03805 0.00002 -0.00001 0.00059 0.00057 1.03862 D39 -2.82565 -0.00002 0.00000 -0.00001 -0.00003 -2.82568 D40 -0.74150 -0.00002 0.00000 -0.00001 -0.00002 -0.74153 D41 1.33932 -0.00001 0.00000 0.00015 0.00013 1.33945 D42 1.08104 0.00002 0.00000 0.00039 0.00040 1.08144 D43 -3.11800 0.00002 0.00000 0.00039 0.00040 -3.11760 D44 -1.03719 0.00004 0.00000 0.00055 0.00056 -1.03662 Item Value Threshold Converged? Maximum Force 0.000428 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.162463 0.000006 NO RMS Displacement 0.053817 0.000004 NO Predicted change in Energy=-8.442195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539791 -0.010737 -0.024478 2 8 0 0.648351 -0.005401 -1.132295 3 1 0 -0.254657 -0.044349 -0.787509 4 8 0 -1.918283 -0.009892 0.102721 5 6 0 -2.732017 -1.149168 -0.035124 6 1 0 -2.092979 -2.020613 0.087885 7 1 0 -3.516978 -1.164862 0.728375 8 1 0 -3.199629 -1.183679 -1.024955 9 6 0 -2.621330 1.197840 -0.062492 10 1 0 -3.398822 1.306337 0.701037 11 1 0 -1.901824 2.007309 0.038143 12 1 0 -3.086283 1.252214 -1.052638 13 6 0 2.939881 0.050583 -0.616912 14 1 0 3.056579 0.956504 -1.211748 15 1 0 3.694205 0.050000 0.170579 16 1 0 3.111103 -0.808699 -1.265302 17 6 0 1.351420 -1.296056 0.781736 18 1 0 2.050742 -1.344014 1.617972 19 1 0 0.337730 -1.343617 1.184431 20 1 0 1.512588 -2.164493 0.142730 21 6 0 1.273751 1.210059 0.856802 22 1 0 1.375572 2.123269 0.270023 23 1 0 0.261557 1.168220 1.263848 24 1 0 1.973210 1.253631 1.693141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421953 0.000000 3 H 1.950227 0.967376 0.000000 4 O 3.460413 2.848314 1.887154 0.000000 5 C 4.420914 3.733480 2.814964 1.406809 0.000000 6 H 4.153221 3.614528 2.837493 2.018350 1.087620 7 H 5.241155 4.707059 3.767783 2.069112 1.095144 8 H 4.983858 4.025768 3.166593 2.071539 1.095271 9 C 4.333247 3.644596 2.769445 1.407191 2.349776 10 H 5.162456 4.632642 3.731742 2.069405 2.648785 11 H 3.990131 3.453160 2.757564 2.018301 3.264649 12 H 4.904357 3.941501 3.125616 2.071712 2.632010 13 C 1.521509 2.349439 3.200498 4.911546 5.826518 14 H 2.155414 2.594443 3.485107 5.235552 6.271056 15 H 2.164079 3.313273 4.064522 5.613218 6.540386 16 H 2.155321 2.593864 3.484374 5.272979 5.980912 17 C 1.528892 2.413215 2.570755 3.578580 4.166928 18 H 2.176314 3.364900 3.576358 4.452980 5.064136 19 H 2.164020 2.693423 2.434659 2.835227 3.308847 20 H 2.160408 2.652220 2.912647 4.051516 4.367973 21 C 1.528979 2.413499 2.571640 3.499429 4.733673 22 H 2.160482 2.650770 2.911115 3.927830 5.260632 23 H 2.164165 2.696015 2.438209 2.736397 4.002387 24 H 2.176395 3.365040 3.577955 4.389721 5.558732 6 7 8 9 10 6 H 0.000000 7 H 1.780536 0.000000 8 H 1.778635 1.781917 0.000000 9 C 3.264997 2.647643 2.632944 0.000000 10 H 3.626262 2.474173 3.036265 1.095100 0.000000 11 H 4.032762 3.625990 3.605118 1.087684 1.780953 12 H 3.605391 3.033111 2.438686 1.095228 1.782129 13 C 5.487830 6.706574 6.275626 5.705318 6.594927 14 H 6.088532 7.174672 6.614787 5.798076 6.741909 15 H 6.147014 7.334043 7.104661 6.423227 7.222936 16 H 5.512017 6.930589 6.326430 6.191425 7.121727 17 C 3.587519 4.870457 4.897836 4.766023 5.416988 18 H 4.468711 5.641187 5.880235 5.577925 6.128857 19 H 2.751197 3.885706 4.173712 4.095101 4.606272 20 H 3.608854 5.161277 4.952825 5.332605 6.039894 21 C 4.728991 5.348629 5.411295 4.002113 4.676160 22 H 5.407012 5.912609 5.791833 4.116092 4.862920 23 H 4.134657 4.472955 4.769680 3.173499 3.705969 24 H 5.461814 6.076352 6.331412 4.918858 5.463129 11 12 13 14 15 11 H 0.000000 12 H 1.778458 0.000000 13 C 5.263077 6.160230 0.000000 14 H 5.220362 6.152033 1.090019 0.000000 15 H 5.929936 6.994040 1.090480 1.771763 0.000000 16 H 5.895618 6.534538 1.089997 1.766857 1.771758 17 C 4.695609 5.436158 2.508558 3.457683 2.770203 18 H 5.417565 6.345202 2.780319 3.783042 2.595995 19 H 4.190260 4.844242 3.458298 4.292362 3.773061 20 H 5.391946 5.852556 2.742404 3.736193 3.108730 21 C 3.374920 4.760004 2.508427 2.742565 2.770422 22 H 3.287635 4.734588 2.744038 2.526414 3.111975 23 H 2.624241 4.072001 3.458293 3.739726 3.772098 24 H 4.280530 5.756542 2.778150 3.114538 2.593982 16 17 18 19 20 16 H 0.000000 17 C 2.743058 0.000000 18 H 3.118364 1.091166 0.000000 19 H 3.738841 1.091784 1.767023 0.000000 20 H 2.525070 1.090177 1.771760 1.771799 0.000000 21 C 3.457539 2.508442 2.776038 2.739478 3.457535 22 H 3.737075 3.457487 3.780857 3.732634 4.291839 23 H 4.292403 2.737314 3.104498 2.514246 3.732152 24 H 3.781585 2.778162 2.599889 3.111154 3.781470 21 22 23 24 21 C 0.000000 22 H 1.090243 0.000000 23 H 1.091776 1.772241 0.000000 24 H 1.091148 1.771639 1.766733 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535909 0.006191 -0.011064 2 8 0 -0.651197 -0.009742 -1.124159 3 1 0 0.253795 0.035094 -0.785344 4 8 0 1.922866 0.014383 0.095067 5 6 0 2.733165 1.153808 -0.060619 6 1 0 2.092913 2.025185 0.056408 7 1 0 3.522706 1.179878 0.697856 8 1 0 3.194684 1.178126 -1.053608 9 6 0 2.627631 -1.193597 -0.060744 10 1 0 3.409985 -1.291725 0.699214 11 1 0 1.910585 -2.003451 0.053429 12 1 0 3.086691 -1.258168 -1.053025 13 6 0 -2.939426 -0.064915 -0.594225 14 1 0 -3.057678 -0.977773 -1.178046 15 1 0 -3.688957 -0.057064 0.197790 16 1 0 -3.116525 0.786586 -1.251245 17 6 0 -1.345563 1.300975 0.779387 18 1 0 -2.039906 1.356871 1.619272 19 1 0 -0.329559 1.355323 1.175335 20 1 0 -1.512572 2.161758 0.131586 21 6 0 -1.261763 -1.203952 0.882342 22 1 0 -1.365073 -2.123975 0.306569 23 1 0 -0.247216 -1.155279 1.282714 24 1 0 -1.956035 -1.239579 1.723366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1696986 0.8932666 0.8265937 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.2886924964 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 423.2742703545 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.62D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009531 -0.003359 -0.001285 Ang= 1.17 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745211491 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216382 0.000043216 0.000153881 2 8 -0.001090895 -0.000257393 -0.000213342 3 1 0.001370802 0.000396368 0.000125925 4 8 -0.000366136 -0.000206877 -0.000301154 5 6 -0.000108089 0.000005793 0.000049680 6 1 -0.000002771 -0.000043463 0.000026788 7 1 0.000007182 -0.000030219 -0.000032149 8 1 -0.000023180 -0.000012684 0.000001830 9 6 -0.000088011 0.000098750 0.000007747 10 1 0.000013474 -0.000022400 -0.000010220 11 1 0.000058160 -0.000029359 0.000008738 12 1 -0.000003663 -0.000002178 0.000009248 13 6 -0.000015361 -0.000025629 -0.000027826 14 1 -0.000003922 0.000000730 0.000010803 15 1 0.000005733 0.000002903 0.000010310 16 1 0.000006557 0.000000905 -0.000000812 17 6 0.000044114 -0.000064396 0.000011136 18 1 -0.000003406 0.000005574 0.000002549 19 1 0.000084504 0.000079083 0.000037539 20 1 0.000022943 0.000000267 -0.000006131 21 6 -0.000064605 0.000086344 0.000207510 22 1 0.000070936 0.000022522 -0.000039281 23 1 0.000237898 -0.000061108 -0.000003365 24 1 0.000064117 0.000013253 -0.000029405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370802 RMS 0.000232348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229646 RMS 0.000220500 Search for a local minimum. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.25D-05 DEPred=-8.44D-06 R=-5.04D+00 Trust test=-5.04D+00 RLast= 7.86D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00382 0.00384 0.00481 Eigenvalues --- 0.01334 0.01588 0.01595 0.01871 0.02405 Eigenvalues --- 0.04572 0.05251 0.05572 0.05576 0.05668 Eigenvalues --- 0.05684 0.05702 0.05761 0.06079 0.06546 Eigenvalues --- 0.07722 0.07724 0.08129 0.08130 0.12111 Eigenvalues --- 0.15606 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16048 0.16398 0.17747 0.18028 0.20303 Eigenvalues --- 0.29529 0.29532 0.30228 0.34211 0.34216 Eigenvalues --- 0.34229 0.34233 0.34603 0.34658 0.34675 Eigenvalues --- 0.34676 0.34758 0.34788 0.34794 0.34810 Eigenvalues --- 0.34812 0.35083 0.35090 0.42415 0.44421 Eigenvalues --- 0.44493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.11772656D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.11891 0.90596 -0.02487 Iteration 1 RMS(Cart)= 0.04696218 RMS(Int)= 0.00052308 Iteration 2 RMS(Cart)= 0.00118854 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68710 0.00040 0.00025 -0.00023 0.00002 2.68713 R2 2.87524 0.00000 0.00010 -0.00012 -0.00001 2.87522 R3 2.88919 -0.00002 0.00000 -0.00002 -0.00002 2.88917 R4 2.88935 0.00007 0.00001 0.00000 0.00002 2.88937 R5 1.82808 -0.00084 -0.00195 0.00038 -0.00157 1.82651 R6 3.56620 0.00033 0.00076 -0.00059 0.00017 3.56637 R7 2.65848 0.00013 0.00005 0.00001 0.00007 2.65855 R8 2.65921 0.00005 0.00002 0.00003 0.00005 2.65926 R9 2.05530 0.00004 0.00002 -0.00001 0.00001 2.05531 R10 2.06952 -0.00003 -0.00001 -0.00001 -0.00001 2.06951 R11 2.06976 0.00001 -0.00001 0.00001 0.00000 2.06976 R12 2.06944 -0.00002 0.00000 -0.00001 -0.00001 2.06943 R13 2.05542 0.00002 -0.00001 0.00001 0.00001 2.05543 R14 2.06968 -0.00001 -0.00002 0.00002 0.00000 2.06968 R15 2.05984 -0.00001 -0.00002 0.00002 0.00000 2.05984 R16 2.06071 0.00001 0.00004 -0.00004 0.00000 2.06071 R17 2.05980 0.00000 -0.00001 0.00001 0.00000 2.05980 R18 2.06201 0.00000 -0.00003 0.00005 0.00001 2.06202 R19 2.06317 -0.00007 -0.00002 0.00001 -0.00001 2.06316 R20 2.06014 0.00001 0.00000 -0.00001 0.00000 2.06013 R21 2.06026 0.00005 0.00003 -0.00002 0.00001 2.06027 R22 2.06316 -0.00022 -0.00005 -0.00001 -0.00006 2.06310 R23 2.06197 0.00002 -0.00001 0.00003 0.00002 2.06199 A1 1.84770 -0.00017 0.00049 -0.00080 -0.00031 1.84740 A2 1.91425 0.00006 0.00002 0.00016 0.00018 1.91443 A3 1.91450 0.00024 -0.00005 0.00041 0.00037 1.91486 A4 1.93112 0.00004 -0.00021 0.00012 -0.00010 1.93102 A5 1.93089 -0.00010 -0.00010 -0.00007 -0.00017 1.93072 A6 1.92395 -0.00005 -0.00013 0.00015 0.00002 1.92397 A7 1.88323 0.00116 0.00202 -0.00164 0.00038 1.88361 A8 2.03634 0.00010 0.00066 -0.00050 0.00016 2.03649 A9 1.98310 -0.00010 -0.00061 0.00061 0.00000 1.98310 A10 1.97638 0.00008 0.00003 0.00015 0.00018 1.97655 A11 1.87332 0.00003 -0.00010 0.00015 0.00005 1.87337 A12 1.93680 0.00004 0.00015 -0.00015 -0.00001 1.93680 A13 1.94016 0.00002 -0.00002 0.00005 0.00003 1.94018 A14 1.90796 -0.00004 -0.00003 -0.00001 -0.00004 1.90792 A15 1.90479 -0.00001 0.00001 -0.00001 0.00000 1.90478 A16 1.90031 -0.00003 0.00000 -0.00002 -0.00003 1.90029 A17 1.93680 -0.00001 0.00008 -0.00011 -0.00003 1.93676 A18 1.87273 -0.00009 -0.00032 0.00029 -0.00003 1.87271 A19 1.93997 0.00002 -0.00003 0.00006 0.00003 1.94000 A20 1.90859 0.00004 0.00012 -0.00011 0.00001 1.90861 A21 1.90076 0.00001 0.00009 -0.00009 0.00000 1.90076 A22 1.90448 0.00003 0.00006 -0.00004 0.00002 1.90449 A23 1.92250 -0.00001 -0.00013 0.00014 0.00001 1.92251 A24 1.93406 -0.00001 0.00025 -0.00029 -0.00004 1.93402 A25 1.92239 0.00001 -0.00007 0.00010 0.00003 1.92242 A26 1.89702 0.00000 -0.00002 0.00002 0.00000 1.89702 A27 1.88994 0.00000 -0.00001 0.00002 0.00001 1.88995 A28 1.89705 0.00000 -0.00001 0.00001 0.00000 1.89705 A29 1.94132 -0.00001 -0.00015 0.00016 0.00001 1.94133 A30 1.92358 -0.00005 0.00008 -0.00013 -0.00005 1.92353 A31 1.92026 0.00001 0.00010 -0.00008 0.00001 1.92027 A32 1.88648 -0.00001 -0.00017 0.00014 -0.00003 1.88645 A33 1.89594 0.00000 0.00001 0.00000 0.00001 1.89595 A34 1.89521 0.00005 0.00013 -0.00007 0.00006 1.89528 A35 1.92018 -0.00004 0.00001 -0.00004 -0.00003 1.92016 A36 1.92369 0.00001 -0.00012 0.00015 0.00003 1.92372 A37 1.94135 -0.00005 -0.00013 0.00010 -0.00004 1.94131 A38 1.89583 0.00007 0.00015 -0.00006 0.00010 1.89593 A39 1.89569 0.00000 -0.00006 0.00002 -0.00004 1.89565 A40 1.88606 0.00001 0.00016 -0.00018 -0.00002 1.88605 A41 3.06342 0.00093 0.03000 0.01244 0.04244 3.10586 A42 3.02011 0.00123 0.06143 -0.00719 0.05424 3.07435 D1 3.14104 -0.00011 -0.00016 -0.00090 -0.00106 3.13998 D2 1.05710 -0.00008 -0.00020 -0.00066 -0.00086 1.05623 D3 -1.05836 -0.00021 -0.00002 -0.00121 -0.00124 -1.05960 D4 1.04230 0.00005 -0.00008 0.00017 0.00009 1.04240 D5 -3.14106 0.00004 -0.00003 0.00010 0.00007 -3.14099 D6 -1.04127 0.00005 0.00007 -0.00001 0.00006 -1.04121 D7 3.11510 0.00004 0.00013 -0.00005 0.00008 3.11518 D8 -1.06826 0.00003 0.00017 -0.00011 0.00005 -1.06820 D9 1.03152 0.00003 0.00027 -0.00022 0.00005 1.03157 D10 -1.03067 -0.00007 -0.00026 0.00018 -0.00008 -1.03075 D11 1.06916 -0.00008 -0.00022 0.00011 -0.00010 1.06906 D12 -3.11424 -0.00008 -0.00012 0.00001 -0.00011 -3.11436 D13 3.10400 -0.00015 -0.00066 0.00001 -0.00066 3.10335 D14 -1.08714 -0.00020 -0.00092 0.00019 -0.00073 -1.08786 D15 1.00230 -0.00015 -0.00064 -0.00004 -0.00068 1.00163 D16 1.07203 0.00001 -0.00115 0.00082 -0.00033 1.07169 D17 -3.11911 -0.00004 -0.00141 0.00100 -0.00041 -3.11952 D18 -1.02967 0.00001 -0.00113 0.00077 -0.00035 -1.03003 D19 -1.06943 0.00015 -0.00079 0.00072 -0.00007 -1.06950 D20 1.02261 0.00010 -0.00104 0.00090 -0.00014 1.02247 D21 3.11205 0.00014 -0.00076 0.00068 -0.00009 3.11196 D22 -0.99827 0.00009 -0.00044 0.00128 0.00085 -0.99742 D23 1.09196 0.00016 -0.00031 0.00128 0.00097 1.09293 D24 -3.09962 0.00015 -0.00028 0.00122 0.00094 -3.09868 D25 1.03372 -0.00004 0.00008 0.00051 0.00059 1.03431 D26 3.12395 0.00003 0.00020 0.00051 0.00072 3.12466 D27 -1.06764 0.00001 0.00023 0.00046 0.00069 -1.06695 D28 -3.10787 -0.00010 -0.00035 0.00072 0.00037 -3.10750 D29 -1.01764 -0.00003 -0.00023 0.00072 0.00049 -1.01715 D30 1.07396 -0.00004 -0.00020 0.00066 0.00046 1.07443 D31 -1.96345 -0.00020 -0.01140 0.00109 -0.01030 -1.97375 D32 1.93414 0.00012 0.00496 0.00309 0.00804 1.94218 D33 0.76898 -0.00001 -0.00035 0.00018 -0.00017 0.76881 D34 2.85273 -0.00002 -0.00036 0.00017 -0.00019 2.85254 D35 -1.31283 -0.00003 -0.00028 0.00007 -0.00021 -1.31305 D36 3.12043 0.00004 -0.00055 0.00076 0.00020 3.12064 D37 -1.07901 0.00003 -0.00056 0.00075 0.00019 -1.07882 D38 1.03862 0.00002 -0.00048 0.00065 0.00016 1.03878 D39 -2.82568 0.00008 0.00004 0.00018 0.00021 -2.82547 D40 -0.74153 0.00007 0.00003 0.00016 0.00020 -0.74133 D41 1.33945 0.00006 -0.00011 0.00033 0.00021 1.33966 D42 1.08144 -0.00006 -0.00035 0.00012 -0.00022 1.08121 D43 -3.11760 -0.00007 -0.00035 0.00011 -0.00024 -3.11784 D44 -1.03662 -0.00007 -0.00050 0.00027 -0.00022 -1.03684 Item Value Threshold Converged? Maximum Force 0.001230 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.144184 0.000006 NO RMS Displacement 0.046765 0.000004 NO Predicted change in Energy=-5.601204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552689 -0.006031 -0.008764 2 8 0 0.630520 0.004086 -1.091117 3 1 0 -0.262152 -0.024183 -0.721590 4 8 0 -1.956373 -0.012642 0.109778 5 6 0 -2.755418 -1.156721 -0.068616 6 1 0 -2.113971 -2.024455 0.067443 7 1 0 -3.566425 -1.186901 0.666694 8 1 0 -3.187876 -1.184099 -1.074524 9 6 0 -2.662982 1.191423 -0.066833 10 1 0 -3.467560 1.285349 0.670095 11 1 0 -1.954002 2.005228 0.067821 12 1 0 -3.093434 1.253294 -1.072024 13 6 0 2.935936 0.037009 -0.641021 14 1 0 3.045624 0.938861 -1.243328 15 1 0 3.712282 0.031628 0.124749 16 1 0 3.079213 -0.827071 -1.289816 17 6 0 1.373396 -1.285480 0.808758 18 1 0 2.095929 -1.337477 1.624787 19 1 0 0.371271 -1.319773 1.240672 20 1 0 1.506466 -2.158566 0.169621 21 6 0 1.325558 1.221677 0.873817 22 1 0 1.420185 2.130980 0.279802 23 1 0 0.325290 1.192780 1.310316 24 1 0 2.049509 1.261468 1.689253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421966 0.000000 3 H 1.949897 0.966547 0.000000 4 O 3.511070 2.852094 1.887244 0.000000 5 C 4.459536 3.722574 2.815207 1.406845 0.000000 6 H 4.186196 3.604090 2.837761 2.018420 1.087625 7 H 5.296794 4.703477 3.767952 2.069132 1.095136 8 H 4.999665 3.999025 3.166990 2.071589 1.095272 9 C 4.382825 3.647750 2.769547 1.407218 2.349964 10 H 5.227945 4.640879 3.731796 2.069401 2.648876 11 H 4.043255 3.468063 2.757542 2.018308 3.264782 12 H 4.929795 3.927940 3.125845 2.071752 2.632348 13 C 1.521503 2.349173 3.199688 4.949833 5.843299 14 H 2.155417 2.594167 3.484401 5.268418 6.278814 15 H 2.164043 3.313057 4.063930 5.668847 6.578807 16 H 2.155336 2.593531 3.483135 5.289544 5.970169 17 C 1.528882 2.413374 2.570575 3.632637 4.222969 18 H 2.176315 3.365018 3.576418 4.524554 5.141580 19 H 2.163968 2.693892 2.435210 2.899213 3.393671 20 H 2.160409 2.652132 2.911676 4.074288 4.384530 21 C 1.528988 2.413829 2.572608 3.588645 4.816567 22 H 2.160473 2.650786 2.911661 4.003145 5.325977 23 H 2.164169 2.696857 2.440232 2.846106 4.112465 24 H 2.176383 3.365263 3.578944 4.490566 5.659069 6 7 8 9 10 6 H 0.000000 7 H 1.780512 0.000000 8 H 1.778640 1.781895 0.000000 9 C 3.265167 2.647772 2.633260 0.000000 10 H 3.626319 2.474228 3.036460 1.095094 0.000000 11 H 4.032857 3.626051 3.605441 1.087687 1.780960 12 H 3.605741 3.033383 2.439223 1.095228 1.782126 13 C 5.500283 6.744536 6.259401 5.745454 6.654482 14 H 6.092682 7.203210 6.587258 5.834047 6.797265 15 H 6.178671 7.399871 7.108335 6.482732 7.308854 16 H 5.499549 6.936996 6.280941 6.208285 7.152888 17 C 3.641066 4.942847 4.935811 4.816021 5.482996 18 H 4.540981 5.744812 5.935351 5.648375 6.224392 19 H 2.837158 3.981527 4.248066 4.149984 4.674274 20 H 3.624360 5.188972 4.953213 5.353749 6.070581 21 C 4.797704 5.456706 5.473105 4.098071 4.797868 22 H 5.459211 6.002025 5.835938 4.204185 4.975688 23 H 4.224373 4.606797 4.866143 3.290336 3.847618 24 H 5.546361 6.211188 6.406985 5.029544 5.610464 11 12 13 14 15 11 H 0.000000 12 H 1.778470 0.000000 13 C 5.318631 6.165907 0.000000 14 H 5.277548 6.149491 1.090020 0.000000 15 H 6.000426 7.017300 1.090479 1.771761 0.000000 16 H 5.932820 6.517432 1.089998 1.766863 1.771760 17 C 4.738072 5.471315 2.508459 3.457614 2.770023 18 H 5.477203 6.396433 2.780055 3.782819 2.595604 19 H 4.223518 4.896265 3.458198 4.292301 3.772787 20 H 5.415014 5.860166 2.742457 3.736240 3.108792 21 C 3.466857 4.828538 2.508284 2.742428 2.770157 22 H 3.383177 4.792757 2.744109 2.526484 3.112078 23 H 2.720117 4.167358 3.458178 3.739758 3.771678 24 H 4.382958 5.837343 2.777630 3.113896 2.593259 16 17 18 19 20 16 H 0.000000 17 C 2.742984 0.000000 18 H 3.118056 1.091173 0.000000 19 H 3.738860 1.091779 1.767004 0.000000 20 H 2.525147 1.090176 1.771769 1.771833 0.000000 21 C 3.457453 2.508458 2.776094 2.739383 3.457552 22 H 3.737130 3.457482 3.780980 3.732451 4.291828 23 H 4.292386 2.737126 3.104231 2.513939 3.732008 24 H 3.781155 2.778371 2.600159 3.111353 3.781641 21 22 23 24 21 C 0.000000 22 H 1.090248 0.000000 23 H 1.091743 1.772280 0.000000 24 H 1.091157 1.771624 1.766704 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553141 0.005424 -0.011041 2 8 0 -0.629826 -0.004167 -1.092422 3 1 0 0.262449 0.024167 -0.721942 4 8 0 1.955792 0.012707 0.111213 5 6 0 2.754794 1.157002 -0.065977 6 1 0 2.113028 2.024564 0.069676 7 1 0 3.565017 1.187115 0.670199 8 1 0 3.188310 1.184784 -1.071419 9 6 0 2.662831 -1.191161 -0.065029 10 1 0 3.466648 -1.285155 0.672719 11 1 0 1.953873 -2.005151 0.068620 12 1 0 3.094357 -1.252629 -1.069783 13 6 0 -2.935710 -0.037695 -0.644774 14 1 0 -3.044579 -0.939380 -1.247479 15 1 0 -3.712866 -0.032712 0.120177 16 1 0 -3.078476 0.826559 -1.293448 17 6 0 -1.374971 1.284653 0.807072 18 1 0 -2.098376 1.336248 1.622352 19 1 0 -0.373310 1.319013 1.240055 20 1 0 -1.507541 2.157913 0.168068 21 6 0 -1.326695 -1.222515 0.871394 22 1 0 -1.420511 -2.131650 0.276994 23 1 0 -0.326895 -1.193553 1.308960 24 1 0 -2.051500 -1.262708 1.686051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1641334 0.8769264 0.8128892 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.8693686638 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.8551795062 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005694 0.003252 0.000756 Ang= -0.76 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745254918 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053436 0.000009925 -0.000014532 2 8 -0.000242013 -0.000056463 0.000128865 3 1 0.000081729 0.000088998 -0.000133189 4 8 0.000089193 -0.000003792 0.000007478 5 6 0.000009781 0.000015511 -0.000008211 6 1 -0.000008291 -0.000003657 0.000007889 7 1 -0.000007095 -0.000008056 -0.000004842 8 1 0.000002298 -0.000002212 -0.000003235 9 6 -0.000002087 -0.000001360 0.000010140 10 1 -0.000000270 -0.000008046 0.000008054 11 1 0.000007773 -0.000020852 -0.000007452 12 1 0.000003374 -0.000002931 0.000001303 13 6 0.000052416 -0.000010802 0.000026438 14 1 -0.000005898 -0.000001839 0.000008066 15 1 0.000025976 0.000002000 -0.000004507 16 1 -0.000002748 0.000003640 0.000002680 17 6 0.000024612 0.000024086 -0.000027992 18 1 -0.000015368 0.000002929 0.000003010 19 1 -0.000024399 -0.000008071 0.000011600 20 1 -0.000007608 0.000001903 0.000004630 21 6 -0.000010169 -0.000019614 -0.000000442 22 1 -0.000001042 -0.000002124 -0.000002289 23 1 -0.000028626 0.000003319 -0.000009851 24 1 0.000005026 -0.000002494 -0.000003612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242013 RMS 0.000042879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211127 RMS 0.000034826 Search for a local minimum. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-05 DEPred=-5.60D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 7.02D-02 DXNew= 2.5227D-01 2.1059D-01 Trust test= 7.75D-01 RLast= 7.02D-02 DXMaxT set to 2.11D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00230 0.00371 0.00384 0.00481 0.00703 Eigenvalues --- 0.01317 0.01570 0.01595 0.01950 0.02434 Eigenvalues --- 0.04579 0.05324 0.05572 0.05581 0.05668 Eigenvalues --- 0.05683 0.05695 0.05765 0.06482 0.06588 Eigenvalues --- 0.07720 0.07726 0.08124 0.08132 0.12110 Eigenvalues --- 0.15382 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16147 0.16397 0.17096 0.20159 0.29529 Eigenvalues --- 0.29534 0.30315 0.34210 0.34216 0.34229 Eigenvalues --- 0.34234 0.34600 0.34663 0.34675 0.34681 Eigenvalues --- 0.34767 0.34788 0.34794 0.34812 0.34815 Eigenvalues --- 0.35087 0.35090 0.42493 0.44436 0.44490 Eigenvalues --- 0.47378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.11319256D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27810 0.09726 0.65222 -0.02758 Iteration 1 RMS(Cart)= 0.01294867 RMS(Int)= 0.00003620 Iteration 2 RMS(Cart)= 0.00007510 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68713 0.00003 0.00017 -0.00021 -0.00004 2.68708 R2 2.87522 0.00005 0.00008 -0.00008 0.00000 2.87523 R3 2.88917 -0.00002 0.00002 -0.00004 -0.00003 2.88914 R4 2.88937 -0.00002 0.00000 -0.00001 -0.00001 2.88935 R5 1.82651 -0.00021 -0.00011 0.00026 0.00015 1.82666 R6 3.56637 -0.00008 0.00046 -0.00096 -0.00050 3.56588 R7 2.65855 0.00000 -0.00001 0.00002 0.00001 2.65856 R8 2.65926 -0.00003 -0.00003 0.00002 -0.00001 2.65925 R9 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R10 2.06951 0.00000 0.00001 -0.00001 0.00000 2.06951 R11 2.06976 0.00000 -0.00001 0.00001 0.00001 2.06977 R12 2.06943 0.00000 0.00001 0.00000 0.00000 2.06943 R13 2.05543 -0.00001 -0.00001 0.00001 0.00000 2.05543 R14 2.06968 0.00000 -0.00001 0.00002 0.00000 2.06969 R15 2.05984 -0.00001 -0.00001 0.00001 0.00000 2.05984 R16 2.06071 0.00002 0.00003 -0.00003 0.00000 2.06071 R17 2.05980 0.00000 -0.00001 0.00001 0.00000 2.05980 R18 2.06202 -0.00001 -0.00003 0.00004 0.00001 2.06203 R19 2.06316 0.00003 -0.00001 0.00003 0.00002 2.06318 R20 2.06013 -0.00001 0.00000 -0.00001 -0.00001 2.06013 R21 2.06027 0.00000 0.00002 -0.00002 -0.00001 2.06026 R22 2.06310 0.00002 0.00001 -0.00001 0.00000 2.06310 R23 2.06199 0.00000 -0.00002 0.00003 0.00001 2.06200 A1 1.84740 0.00005 0.00058 -0.00076 -0.00018 1.84721 A2 1.91443 -0.00002 -0.00012 0.00013 0.00001 1.91445 A3 1.91486 -0.00003 -0.00030 0.00041 0.00011 1.91497 A4 1.93102 -0.00001 -0.00008 0.00013 0.00005 1.93107 A5 1.93072 0.00000 0.00005 -0.00007 -0.00002 1.93070 A6 1.92397 0.00001 -0.00011 0.00013 0.00002 1.92399 A7 1.88361 -0.00011 0.00119 -0.00186 -0.00068 1.88293 A8 2.03649 0.00000 0.00035 -0.00054 -0.00019 2.03630 A9 1.98310 0.00001 -0.00043 0.00067 0.00024 1.98334 A10 1.97655 -0.00001 -0.00011 0.00015 0.00005 1.97660 A11 1.87337 0.00001 -0.00011 0.00019 0.00008 1.87345 A12 1.93680 0.00001 0.00011 -0.00014 -0.00003 1.93676 A13 1.94018 0.00000 -0.00003 0.00005 0.00002 1.94020 A14 1.90792 -0.00001 0.00001 -0.00004 -0.00003 1.90789 A15 1.90478 0.00000 0.00001 -0.00001 -0.00001 1.90478 A16 1.90029 -0.00001 0.00002 -0.00004 -0.00003 1.90026 A17 1.93676 -0.00001 0.00008 -0.00013 -0.00005 1.93671 A18 1.87271 -0.00003 -0.00021 0.00026 0.00005 1.87276 A19 1.94000 0.00000 -0.00004 0.00007 0.00003 1.94003 A20 1.90861 0.00002 0.00008 -0.00008 -0.00001 1.90860 A21 1.90076 0.00001 0.00006 -0.00007 -0.00001 1.90075 A22 1.90449 0.00001 0.00003 -0.00004 -0.00001 1.90449 A23 1.92251 -0.00002 -0.00010 0.00013 0.00002 1.92253 A24 1.93402 0.00004 0.00021 -0.00025 -0.00004 1.93397 A25 1.92242 -0.00001 -0.00007 0.00010 0.00003 1.92245 A26 1.89702 -0.00001 -0.00001 0.00001 -0.00001 1.89702 A27 1.88995 0.00001 -0.00001 0.00002 0.00000 1.88995 A28 1.89705 -0.00001 -0.00001 0.00001 0.00000 1.89705 A29 1.94133 0.00000 -0.00011 0.00018 0.00007 1.94140 A30 1.92353 0.00001 0.00010 -0.00015 -0.00006 1.92347 A31 1.92027 0.00001 0.00006 -0.00007 -0.00001 1.92026 A32 1.88645 -0.00001 -0.00010 0.00012 0.00002 1.88647 A33 1.89595 0.00000 0.00000 0.00001 0.00002 1.89596 A34 1.89528 -0.00001 0.00005 -0.00009 -0.00004 1.89524 A35 1.92016 -0.00001 0.00003 -0.00007 -0.00004 1.92011 A36 1.92372 -0.00001 -0.00011 0.00016 0.00006 1.92377 A37 1.94131 0.00000 -0.00007 0.00010 0.00003 1.94134 A38 1.89593 0.00000 0.00004 -0.00006 -0.00002 1.89591 A39 1.89565 0.00000 -0.00001 0.00002 0.00000 1.89565 A40 1.88605 0.00001 0.00013 -0.00015 -0.00003 1.88602 A41 3.10586 -0.00021 -0.00936 -0.00388 -0.01324 3.09262 A42 3.07435 0.00001 0.00455 0.00495 0.00950 3.08385 D1 3.13998 -0.00001 0.00065 -0.00137 -0.00072 3.13926 D2 1.05623 -0.00002 0.00048 -0.00116 -0.00068 1.05555 D3 -1.05960 0.00000 0.00088 -0.00167 -0.00079 -1.06038 D4 1.04240 -0.00001 -0.00012 0.00021 0.00009 1.04248 D5 -3.14099 0.00000 -0.00007 0.00014 0.00006 -3.14093 D6 -1.04121 0.00000 0.00000 0.00005 0.00005 -1.04116 D7 3.11518 0.00000 0.00003 -0.00001 0.00002 3.11521 D8 -1.06820 0.00000 0.00008 -0.00008 0.00000 -1.06820 D9 1.03157 0.00000 0.00016 -0.00017 -0.00001 1.03156 D10 -1.03075 0.00000 -0.00013 0.00020 0.00007 -1.03067 D11 1.06906 0.00001 -0.00008 0.00013 0.00005 1.06910 D12 -3.11436 0.00001 0.00000 0.00004 0.00004 -3.11432 D13 3.10335 0.00004 0.00001 0.00018 0.00019 3.10354 D14 -1.08786 0.00003 -0.00012 0.00034 0.00022 -1.08764 D15 1.00163 0.00003 0.00004 0.00009 0.00013 1.00176 D16 1.07169 -0.00001 -0.00058 0.00095 0.00037 1.07206 D17 -3.11952 -0.00001 -0.00071 0.00111 0.00040 -3.11912 D18 -1.03003 -0.00001 -0.00055 0.00086 0.00031 -1.02972 D19 -1.06950 -0.00001 -0.00051 0.00086 0.00035 -1.06915 D20 1.02247 -0.00002 -0.00064 0.00102 0.00038 1.02285 D21 3.11196 -0.00002 -0.00048 0.00077 0.00029 3.11225 D22 -0.99742 -0.00003 -0.00092 0.00125 0.00033 -0.99709 D23 1.09293 -0.00004 -0.00092 0.00123 0.00031 1.09324 D24 -3.09868 -0.00003 -0.00088 0.00122 0.00034 -3.09835 D25 1.03431 0.00002 -0.00037 0.00053 0.00017 1.03448 D26 3.12466 0.00001 -0.00037 0.00051 0.00015 3.12481 D27 -1.06695 0.00002 -0.00033 0.00050 0.00017 -1.06678 D28 -3.10750 0.00001 -0.00051 0.00074 0.00023 -3.10727 D29 -1.01715 0.00000 -0.00051 0.00072 0.00021 -1.01694 D30 1.07443 0.00001 -0.00047 0.00070 0.00023 1.07466 D31 -1.97375 0.00001 -0.00071 0.00051 -0.00021 -1.97396 D32 1.94218 -0.00003 -0.00233 -0.00028 -0.00260 1.93958 D33 0.76881 0.00001 -0.00012 0.00032 0.00020 0.76901 D34 2.85254 0.00001 -0.00012 0.00031 0.00019 2.85273 D35 -1.31305 0.00001 -0.00004 0.00019 0.00015 -1.31290 D36 3.12064 0.00000 -0.00053 0.00095 0.00042 3.12106 D37 -1.07882 0.00000 -0.00053 0.00093 0.00041 -1.07841 D38 1.03878 0.00000 -0.00045 0.00081 0.00037 1.03915 D39 -2.82547 0.00000 -0.00012 0.00027 0.00014 -2.82532 D40 -0.74133 0.00000 -0.00011 0.00025 0.00014 -0.74119 D41 1.33966 0.00000 -0.00023 0.00041 0.00018 1.33984 D42 1.08121 0.00001 -0.00008 0.00022 0.00013 1.08134 D43 -3.11784 0.00001 -0.00008 0.00020 0.00012 -3.11771 D44 -1.03684 0.00000 -0.00019 0.00035 0.00016 -1.03668 Item Value Threshold Converged? Maximum Force 0.000211 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.031411 0.000006 NO RMS Displacement 0.012961 0.000004 NO Predicted change in Energy=-1.701773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551205 -0.003093 -0.010666 2 8 0 0.632861 0.009773 -1.096208 3 1 0 -0.261064 -0.011851 -0.729057 4 8 0 -1.951813 -0.014788 0.108830 5 6 0 -2.745929 -1.161371 -0.075435 6 1 0 -2.099833 -2.027020 0.051603 7 1 0 -3.554051 -1.201132 0.662589 8 1 0 -3.181999 -1.183149 -1.079924 9 6 0 -2.664989 1.187149 -0.055414 10 1 0 -3.466949 1.271299 0.685538 11 1 0 -1.959469 2.003370 0.082730 12 1 0 -3.099925 1.254806 -1.058302 13 6 0 2.936763 0.028414 -0.638528 14 1 0 3.054632 0.927548 -1.243350 15 1 0 3.710526 0.020181 0.129825 16 1 0 3.076240 -0.838717 -1.284072 17 6 0 1.360404 -1.278601 0.810376 18 1 0 2.079618 -1.332816 1.629195 19 1 0 0.356496 -1.304717 1.238735 20 1 0 1.489843 -2.154648 0.174558 21 6 0 1.329650 1.229027 0.867158 22 1 0 1.432284 2.135673 0.270424 23 1 0 0.327862 1.208397 1.300631 24 1 0 2.051310 1.266649 1.684735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421944 0.000000 3 H 1.949483 0.966628 0.000000 4 O 3.505076 2.851888 1.886981 0.000000 5 C 4.450974 3.718841 2.814813 1.406850 0.000000 6 H 4.174953 3.596333 2.837500 2.018481 1.087624 7 H 5.286985 4.699989 3.767603 2.069113 1.095136 8 H 4.993903 3.997060 3.166529 2.071608 1.095276 9 C 4.381207 3.653120 2.769521 1.407212 2.350000 10 H 5.224045 4.644837 3.731655 2.069359 2.648931 11 H 4.044682 3.476277 2.757661 2.018341 3.264831 12 H 4.930807 3.935129 3.126012 2.071768 2.632347 13 C 1.521504 2.348996 3.199362 4.945563 5.833151 14 H 2.155434 2.594019 3.484366 5.270757 6.274880 15 H 2.164011 3.312897 4.063525 5.662486 6.566887 16 H 2.155357 2.593324 3.482722 5.282079 5.955045 17 C 1.528868 2.413357 2.569761 3.613887 4.202425 18 H 2.176356 3.365037 3.575625 4.505680 5.120651 19 H 2.163922 2.693738 2.434151 2.875569 3.372334 20 H 2.160385 2.652166 2.910975 4.053187 4.357851 21 C 1.528980 2.413898 2.572558 3.590284 4.817970 22 H 2.160434 2.650701 2.911744 4.012819 5.333628 23 H 2.164203 2.697140 2.440383 2.848419 4.117955 24 H 2.176403 3.365320 3.578830 4.488936 5.657471 6 7 8 9 10 6 H 0.000000 7 H 1.780490 0.000000 8 H 1.778639 1.781880 0.000000 9 C 3.265231 2.647611 2.633482 0.000000 10 H 3.626264 2.474071 3.036835 1.095094 0.000000 11 H 4.032953 3.625984 3.605585 1.087685 1.780955 12 H 3.605892 3.033039 2.439432 1.095231 1.782121 13 C 5.483465 6.733154 6.253156 5.749984 6.656233 14 H 6.080697 7.199901 6.586145 5.847448 6.809536 15 H 6.160959 7.385765 7.100591 6.484082 7.306864 16 H 5.476114 6.919653 6.271034 6.210913 7.151563 17 C 3.620650 4.917287 4.920952 4.799303 5.460853 18 H 4.520899 5.717508 5.919995 5.630225 6.199702 19 H 2.822154 3.954119 4.232246 4.124754 4.643342 20 H 3.594048 5.156378 4.933928 5.336958 6.047148 21 C 4.798784 5.458760 5.474002 4.100004 4.800222 22 H 5.463675 6.012620 5.842057 4.218236 4.992189 23 H 4.233402 4.613261 4.868845 3.285798 3.844852 24 H 5.545030 6.209250 6.405651 5.027714 5.607993 11 12 13 14 15 11 H 0.000000 12 H 1.778466 0.000000 13 C 5.328579 6.174289 0.000000 14 H 5.296894 6.166028 1.090020 0.000000 15 H 6.007004 7.022691 1.090478 1.771756 0.000000 16 H 5.941715 6.525245 1.089999 1.766866 1.771758 17 C 4.724655 5.459363 2.508490 3.457642 2.770028 18 H 5.462226 6.383267 2.780326 3.783042 2.595875 19 H 4.200415 4.875898 3.458198 4.292282 3.772871 20 H 5.403267 5.848956 2.742343 3.736169 3.108587 21 C 3.468896 4.830031 2.508261 2.742389 2.770115 22 H 3.399518 4.804411 2.744119 2.526477 3.112147 23 H 2.710562 4.161303 3.458188 3.739784 3.771612 24 H 4.381269 5.836061 2.777553 3.113731 2.593150 16 17 18 19 20 16 H 0.000000 17 C 2.743047 0.000000 18 H 3.118415 1.091179 0.000000 19 H 3.738812 1.091790 1.767031 0.000000 20 H 2.525061 1.090173 1.771782 1.771815 0.000000 21 C 3.457446 2.508460 2.776002 2.739518 3.457544 22 H 3.737117 3.457454 3.780968 3.732457 4.291778 23 H 4.292429 2.737089 3.103928 2.514040 3.732065 24 H 3.781119 2.778516 2.600212 3.111789 3.781686 21 22 23 24 21 C 0.000000 22 H 1.090245 0.000000 23 H 1.091743 1.772263 0.000000 24 H 1.091164 1.771629 1.766692 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551102 0.005010 -0.010998 2 8 0 -0.632532 -0.000282 -1.096412 3 1 0 0.261336 0.017389 -0.728910 4 8 0 1.951901 0.011712 0.109335 5 6 0 2.747378 1.158808 -0.065637 6 1 0 2.102252 2.024164 0.068143 7 1 0 3.555381 1.191766 0.672853 8 1 0 3.183697 1.188069 -1.069827 9 6 0 2.663728 -1.189703 -0.064310 10 1 0 3.465425 -1.280667 0.676121 11 1 0 1.957237 -2.006182 0.067189 12 1 0 3.098809 -1.249884 -1.067611 13 6 0 -2.936556 -0.019904 -0.639387 14 1 0 -3.055325 -0.914063 -1.251364 15 1 0 -3.710479 -0.016888 0.128842 16 1 0 -3.074890 0.852493 -1.278044 17 6 0 -1.359014 1.273729 0.820202 18 1 0 -2.078348 1.322260 1.639272 19 1 0 -0.355172 1.295279 1.248969 20 1 0 -1.487302 2.154952 0.191343 21 6 0 -1.331162 -1.234306 0.857048 22 1 0 -1.434708 -2.136059 0.253100 23 1 0 -0.329448 -1.218279 1.290884 24 1 0 -2.053047 -1.277595 1.674145 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1644306 0.8788177 0.8144667 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0289836128 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0147681712 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003763 -0.000384 0.000507 Ang= -0.44 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745255540 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109658 -0.000013939 -0.000039049 2 8 -0.000386162 0.000046917 0.000172610 3 1 0.000180620 -0.000088050 -0.000163717 4 8 0.000057560 0.000101936 -0.000025561 5 6 -0.000004501 -0.000005572 -0.000016111 6 1 0.000012697 0.000012223 0.000003982 7 1 -0.000003878 -0.000001132 -0.000002381 8 1 0.000008417 0.000001356 -0.000000128 9 6 -0.000043010 -0.000032704 0.000025186 10 1 -0.000001374 0.000007932 0.000000709 11 1 0.000007333 -0.000009799 0.000000703 12 1 -0.000000313 -0.000001948 0.000001030 13 6 0.000071929 -0.000001744 0.000053444 14 1 -0.000006710 -0.000001290 0.000006467 15 1 0.000033883 0.000000673 -0.000005917 16 1 -0.000008085 0.000002817 0.000005192 17 6 -0.000011982 0.000002662 0.000009239 18 1 -0.000005279 0.000004853 -0.000008822 19 1 0.000015158 0.000001303 0.000008008 20 1 0.000006091 -0.000005298 -0.000002982 21 6 -0.000000003 -0.000006663 -0.000020846 22 1 -0.000002854 -0.000000791 0.000000469 23 1 -0.000024725 -0.000004654 0.000002623 24 1 -0.000004469 -0.000009086 -0.000004149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386162 RMS 0.000063715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263324 RMS 0.000036935 Search for a local minimum. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.22D-07 DEPred=-1.70D-06 R= 3.66D-01 Trust test= 3.66D-01 RLast= 1.66D-02 DXMaxT set to 2.11D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00231 0.00382 0.00385 0.00481 0.01170 Eigenvalues --- 0.01495 0.01594 0.01614 0.01967 0.02427 Eigenvalues --- 0.04580 0.05275 0.05572 0.05585 0.05668 Eigenvalues --- 0.05688 0.05714 0.05770 0.06518 0.06939 Eigenvalues --- 0.07725 0.07744 0.08128 0.08132 0.11471 Eigenvalues --- 0.15953 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16111 Eigenvalues --- 0.16204 0.16971 0.19795 0.20387 0.29524 Eigenvalues --- 0.29542 0.30506 0.34211 0.34217 0.34229 Eigenvalues --- 0.34234 0.34630 0.34661 0.34675 0.34691 Eigenvalues --- 0.34781 0.34790 0.34800 0.34812 0.34830 Eigenvalues --- 0.35087 0.35090 0.43319 0.44400 0.44488 Eigenvalues --- 0.50671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.09922848D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.44172 0.24291 0.06164 0.23847 0.01526 Iteration 1 RMS(Cart)= 0.00434686 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68708 0.00011 0.00007 0.00010 0.00018 2.68726 R2 2.87523 0.00006 0.00003 0.00009 0.00012 2.87535 R3 2.88914 0.00000 0.00002 -0.00003 -0.00001 2.88913 R4 2.88935 -0.00003 0.00000 -0.00005 -0.00004 2.88931 R5 1.82666 -0.00026 -0.00046 0.00002 -0.00044 1.82622 R6 3.56588 -0.00003 0.00034 -0.00061 -0.00027 3.56561 R7 2.65856 -0.00001 0.00000 0.00000 0.00000 2.65856 R8 2.65925 -0.00002 0.00000 -0.00003 -0.00002 2.65922 R9 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R10 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R11 2.06977 0.00000 -0.00001 0.00000 -0.00001 2.06977 R12 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R13 2.05543 0.00000 0.00000 -0.00001 -0.00001 2.05542 R14 2.06969 0.00000 -0.00001 0.00000 -0.00001 2.06968 R15 2.05984 -0.00001 0.00000 -0.00001 -0.00001 2.05983 R16 2.06071 0.00002 0.00001 0.00002 0.00004 2.06074 R17 2.05980 -0.00001 0.00000 -0.00001 -0.00001 2.05979 R18 2.06203 -0.00001 -0.00002 0.00000 -0.00002 2.06201 R19 2.06318 -0.00001 -0.00001 0.00000 -0.00001 2.06317 R20 2.06013 0.00001 0.00000 0.00000 0.00001 2.06014 R21 2.06026 0.00000 0.00001 0.00000 0.00000 2.06027 R22 2.06310 0.00002 0.00001 0.00002 0.00003 2.06312 R23 2.06200 -0.00001 -0.00001 0.00000 -0.00001 2.06199 A1 1.84721 0.00005 0.00032 0.00012 0.00044 1.84766 A2 1.91445 0.00000 -0.00005 0.00005 -0.00001 1.91444 A3 1.91497 -0.00005 -0.00018 -0.00004 -0.00023 1.91475 A4 1.93107 -0.00003 -0.00006 -0.00002 -0.00008 1.93100 A5 1.93070 0.00001 0.00004 -0.00004 0.00000 1.93070 A6 1.92399 0.00001 -0.00006 -0.00006 -0.00012 1.92388 A7 1.88293 0.00012 0.00077 -0.00012 0.00065 1.88358 A8 2.03630 -0.00006 0.00025 -0.00037 -0.00012 2.03618 A9 1.98334 0.00008 -0.00032 0.00049 0.00017 1.98351 A10 1.97660 -0.00002 -0.00006 0.00002 -0.00004 1.97656 A11 1.87345 -0.00003 -0.00008 -0.00001 -0.00010 1.87335 A12 1.93676 0.00001 0.00006 0.00001 0.00007 1.93684 A13 1.94020 0.00000 -0.00002 0.00001 -0.00001 1.94018 A14 1.90789 0.00001 0.00002 -0.00001 0.00001 1.90790 A15 1.90478 0.00001 0.00001 0.00001 0.00001 1.90479 A16 1.90026 0.00000 0.00002 -0.00001 0.00002 1.90028 A17 1.93671 0.00001 0.00006 0.00000 0.00006 1.93676 A18 1.87276 -0.00002 -0.00011 -0.00003 -0.00014 1.87262 A19 1.94003 0.00000 -0.00003 0.00003 -0.00001 1.94002 A20 1.90860 0.00000 0.00003 0.00000 0.00003 1.90863 A21 1.90075 0.00000 0.00003 0.00000 0.00003 1.90078 A22 1.90449 0.00001 0.00002 0.00001 0.00002 1.90451 A23 1.92253 -0.00002 -0.00005 -0.00004 -0.00009 1.92244 A24 1.93397 0.00005 0.00010 0.00011 0.00022 1.93419 A25 1.92245 -0.00002 -0.00004 -0.00003 -0.00007 1.92237 A26 1.89702 -0.00001 0.00000 -0.00002 -0.00003 1.89699 A27 1.88995 0.00001 -0.00001 0.00000 -0.00001 1.88994 A28 1.89705 -0.00001 0.00000 -0.00002 -0.00002 1.89703 A29 1.94140 -0.00001 -0.00008 0.00001 -0.00007 1.94133 A30 1.92347 0.00001 0.00007 -0.00002 0.00005 1.92352 A31 1.92026 0.00000 0.00003 0.00001 0.00004 1.92029 A32 1.88647 0.00000 -0.00005 -0.00002 -0.00007 1.88641 A33 1.89596 0.00000 -0.00001 0.00001 0.00000 1.89596 A34 1.89524 0.00000 0.00004 0.00001 0.00005 1.89529 A35 1.92011 0.00000 0.00003 -0.00003 0.00001 1.92012 A36 1.92377 -0.00001 -0.00008 0.00002 -0.00006 1.92371 A37 1.94134 -0.00001 -0.00004 0.00000 -0.00004 1.94130 A38 1.89591 0.00000 0.00003 -0.00001 0.00002 1.89593 A39 1.89565 0.00001 -0.00001 0.00003 0.00002 1.89567 A40 1.88602 0.00001 0.00007 -0.00001 0.00006 1.88608 A41 3.09262 0.00003 0.00262 0.00012 0.00274 3.09536 A42 3.08385 -0.00009 -0.00507 0.00021 -0.00486 3.07899 D1 3.13926 0.00001 0.00068 -0.00023 0.00046 3.13971 D2 1.05555 0.00001 0.00059 -0.00029 0.00030 1.05585 D3 -1.06038 0.00003 0.00081 -0.00022 0.00059 -1.05979 D4 1.04248 -0.00002 -0.00010 0.00002 -0.00008 1.04241 D5 -3.14093 -0.00001 -0.00007 0.00004 -0.00003 -3.14096 D6 -1.04116 -0.00001 -0.00003 0.00007 0.00004 -1.04113 D7 3.11521 0.00000 0.00000 0.00014 0.00013 3.11534 D8 -1.06820 0.00001 0.00003 0.00015 0.00018 -1.06802 D9 1.03156 0.00001 0.00007 0.00018 0.00025 1.03181 D10 -1.03067 0.00000 -0.00009 0.00002 -0.00007 -1.03074 D11 1.06910 0.00001 -0.00006 0.00004 -0.00002 1.06908 D12 -3.11432 0.00001 -0.00002 0.00007 0.00005 -3.11427 D13 3.10354 0.00003 -0.00010 0.00013 0.00003 3.10357 D14 -1.08764 0.00003 -0.00017 0.00010 -0.00006 -1.08771 D15 1.00176 0.00004 -0.00006 0.00011 0.00006 1.00181 D16 1.07206 -0.00002 -0.00043 -0.00003 -0.00046 1.07161 D17 -3.11912 -0.00003 -0.00050 -0.00006 -0.00056 -3.11967 D18 -1.02972 -0.00002 -0.00039 -0.00005 -0.00044 -1.03015 D19 -1.06915 -0.00001 -0.00040 0.00007 -0.00033 -1.06948 D20 1.02285 -0.00002 -0.00047 0.00004 -0.00042 1.02243 D21 3.11225 -0.00001 -0.00036 0.00005 -0.00030 3.11195 D22 -0.99709 -0.00002 -0.00057 0.00012 -0.00045 -0.99754 D23 1.09324 -0.00002 -0.00057 0.00011 -0.00046 1.09278 D24 -3.09835 -0.00002 -0.00056 0.00011 -0.00045 -3.09880 D25 1.03448 0.00002 -0.00027 0.00022 -0.00005 1.03444 D26 3.12481 0.00002 -0.00026 0.00021 -0.00005 3.12476 D27 -1.06678 0.00002 -0.00026 0.00021 -0.00005 -1.06682 D28 -3.10727 0.00000 -0.00035 0.00013 -0.00022 -3.10749 D29 -1.01694 0.00000 -0.00035 0.00012 -0.00023 -1.01717 D30 1.07466 -0.00001 -0.00034 0.00012 -0.00023 1.07443 D31 -1.97396 0.00000 0.00023 -0.00059 -0.00037 -1.97433 D32 1.93958 0.00001 0.00044 -0.00072 -0.00028 1.93930 D33 0.76901 -0.00002 -0.00016 0.00018 0.00001 0.76902 D34 2.85273 -0.00002 -0.00016 0.00016 0.00000 2.85273 D35 -1.31290 -0.00001 -0.00010 0.00017 0.00006 -1.31284 D36 3.12106 0.00002 -0.00047 0.00057 0.00010 3.12115 D37 -1.07841 0.00002 -0.00047 0.00056 0.00009 -1.07832 D38 1.03915 0.00003 -0.00041 0.00056 0.00015 1.03930 D39 -2.82532 -0.00001 -0.00015 0.00020 0.00005 -2.82527 D40 -0.74119 -0.00001 -0.00014 0.00018 0.00004 -0.74115 D41 1.33984 -0.00002 -0.00020 0.00018 -0.00002 1.33982 D42 1.08134 0.00002 -0.00011 0.00021 0.00010 1.08144 D43 -3.11771 0.00002 -0.00010 0.00019 0.00009 -3.11762 D44 -1.03668 0.00001 -0.00016 0.00019 0.00003 -1.03665 Item Value Threshold Converged? Maximum Force 0.000263 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.011016 0.000006 NO RMS Displacement 0.004348 0.000004 NO Predicted change in Energy=-5.142686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551291 -0.004324 -0.010617 2 8 0 0.632311 0.007109 -1.095761 3 1 0 -0.261399 -0.016840 -0.728847 4 8 0 -1.952113 -0.014156 0.108795 5 6 0 -2.748491 -1.159590 -0.072817 6 1 0 -2.104068 -2.026155 0.056453 7 1 0 -3.556834 -1.196011 0.665140 8 1 0 -3.184388 -1.182949 -1.077342 9 6 0 -2.662922 1.188763 -0.058377 10 1 0 -3.464732 1.276344 0.682344 11 1 0 -1.955698 2.003830 0.077818 12 1 0 -3.097660 1.254859 -1.061451 13 6 0 2.936781 0.031512 -0.638553 14 1 0 3.052080 0.931528 -1.242547 15 1 0 3.710787 0.024651 0.129597 16 1 0 3.078460 -0.834617 -1.284952 17 6 0 1.364180 -1.281024 0.809415 18 1 0 2.083940 -1.334012 1.627818 19 1 0 0.360594 -1.310105 1.238324 20 1 0 1.495602 -2.156213 0.172816 21 6 0 1.326478 1.226335 0.868387 22 1 0 1.426684 2.133834 0.272533 23 1 0 0.324730 1.202568 1.301828 24 1 0 2.048065 1.265048 1.685968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422038 0.000000 3 H 1.949836 0.966394 0.000000 4 O 3.505452 2.851430 1.886839 0.000000 5 C 4.452711 3.719869 2.814583 1.406848 0.000000 6 H 4.177792 3.598545 2.837158 2.018408 1.087625 7 H 5.288639 4.700766 3.767431 2.069162 1.095137 8 H 4.995369 3.997970 3.166247 2.071594 1.095273 9 C 4.380107 3.651169 2.769535 1.407200 2.349956 10 H 5.223102 4.643099 3.731639 2.069388 2.648970 11 H 4.042212 3.473035 2.757620 2.018227 3.264727 12 H 4.929761 3.933286 3.126055 2.071751 2.632277 13 C 1.521569 2.349515 3.199821 4.945897 5.836190 14 H 2.155420 2.594490 3.484599 5.269002 6.275959 15 H 2.164237 3.313431 4.064100 5.663071 6.570059 16 H 2.155356 2.593828 3.483199 5.284160 5.960557 17 C 1.528864 2.413424 2.570393 3.618511 4.207985 18 H 2.176293 3.365073 3.576232 4.509898 5.125912 19 H 2.163949 2.693851 2.434989 2.881654 3.377596 20 H 2.160411 2.652268 2.911523 4.059463 4.366454 21 C 1.528958 2.413764 2.572547 3.586775 4.814964 22 H 2.160422 2.650701 2.911664 4.007111 5.328977 23 H 2.164151 2.696694 2.440112 2.843898 4.112679 24 H 2.176348 3.365232 3.578854 4.486119 5.655011 6 7 8 9 10 6 H 0.000000 7 H 1.780497 0.000000 8 H 1.778645 1.781889 0.000000 9 C 3.265150 2.647585 2.633483 0.000000 10 H 3.626244 2.474130 3.036973 1.095096 0.000000 11 H 4.032772 3.625958 3.605501 1.087681 1.780975 12 H 3.605827 3.032940 2.439402 1.095228 1.782140 13 C 5.488824 6.735983 6.255891 5.747392 6.653852 14 H 6.084500 7.200238 6.587248 5.842061 6.803891 15 H 6.166335 7.388852 7.103410 6.481872 7.304816 16 H 5.484316 6.925358 6.275962 6.209833 7.151208 17 C 3.626419 4.923862 4.925336 4.803172 5.465773 18 H 4.526330 5.723996 5.924187 5.633858 6.204486 19 H 2.825615 3.960782 4.236198 4.131274 4.651016 20 H 3.603897 5.166379 4.940895 5.341876 6.053675 21 C 4.796517 5.454888 5.471601 4.095805 4.795081 22 H 5.460623 6.006452 5.838253 4.210408 4.982889 23 H 4.227845 4.607070 4.864674 3.282745 3.840473 24 H 5.543243 6.205949 6.403682 5.024138 5.603421 11 12 13 14 15 11 H 0.000000 12 H 1.778474 0.000000 13 C 5.323493 6.171702 0.000000 14 H 5.288765 6.160896 1.090014 0.000000 15 H 6.002406 7.020467 1.090498 1.771750 0.000000 16 H 5.937733 6.523827 1.089993 1.766850 1.771758 17 C 4.727271 5.462496 2.508473 3.457591 2.770109 18 H 5.464647 6.386189 2.780005 3.782718 2.595624 19 H 4.206442 4.881345 3.458229 4.292288 3.772883 20 H 5.406150 5.852938 2.742528 3.736311 3.108872 21 C 3.464416 4.826809 2.508296 2.742381 2.770340 22 H 3.390475 4.798103 2.744126 2.526444 3.112268 23 H 2.709350 4.159396 3.458216 3.739751 3.771868 24 H 4.377450 5.833259 2.777557 3.113757 2.593360 16 17 18 19 20 16 H 0.000000 17 C 2.743066 0.000000 18 H 3.118123 1.091167 0.000000 19 H 3.738958 1.091785 1.766975 0.000000 20 H 2.525301 1.090177 1.771775 1.771849 0.000000 21 C 3.457432 2.508336 2.775944 2.739218 3.457464 22 H 3.737088 3.457370 3.780839 3.732294 4.291760 23 H 4.292386 2.736997 3.104082 2.513731 3.731892 24 H 3.781094 2.778224 2.599958 3.111167 3.781517 21 22 23 24 21 C 0.000000 22 H 1.090247 0.000000 23 H 1.091757 1.772288 0.000000 24 H 1.091158 1.771639 1.766735 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551261 0.005198 -0.011114 2 8 0 -0.631965 -0.000873 -1.096035 3 1 0 0.261651 0.020509 -0.728733 4 8 0 1.952113 0.012184 0.109378 5 6 0 2.749260 1.158096 -0.065728 6 1 0 2.105339 2.024344 0.068092 7 1 0 3.557406 1.189973 0.672654 8 1 0 3.185470 1.186678 -1.069982 9 6 0 2.662221 -1.190247 -0.064164 10 1 0 3.463756 -1.282382 0.676301 11 1 0 1.954448 -2.005605 0.067361 12 1 0 3.097216 -1.251125 -1.067458 13 6 0 -2.936587 -0.026336 -0.639644 14 1 0 -3.052267 -0.922960 -1.248588 15 1 0 -3.710816 -0.023194 0.128304 16 1 0 -3.077532 0.843406 -1.281336 17 6 0 -1.363596 1.277274 0.815946 18 1 0 -2.083567 1.326233 1.634415 19 1 0 -0.360120 1.303380 1.245303 20 1 0 -1.494283 2.156015 0.184108 21 6 0 -1.327477 -1.230393 0.861208 22 1 0 -1.428072 -2.134556 0.260367 23 1 0 -0.325844 -1.209625 1.295066 24 1 0 -2.049331 -1.273128 1.678353 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1647395 0.8786938 0.8143679 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0211348891 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0069204469 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001203 0.000036 -0.000199 Ang= 0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256170 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020260 -0.000001366 0.000005430 2 8 -0.000045590 0.000000750 0.000027116 3 1 0.000012732 -0.000027931 -0.000015726 4 8 0.000036185 0.000052315 -0.000016097 5 6 0.000008892 -0.000009770 -0.000011794 6 1 0.000001366 0.000001180 0.000003821 7 1 -0.000001847 0.000000961 -0.000002727 8 1 0.000003988 0.000000076 -0.000001196 9 6 -0.000018065 -0.000011239 0.000020053 10 1 0.000001203 0.000000690 0.000001175 11 1 0.000001405 -0.000000671 -0.000002532 12 1 -0.000001112 -0.000000885 0.000000966 13 6 0.000001890 -0.000001512 0.000002815 14 1 0.000000081 0.000001619 -0.000000015 15 1 -0.000001777 0.000000241 -0.000000429 16 1 -0.000000503 -0.000000162 -0.000000462 17 6 -0.000004860 -0.000001823 -0.000006557 18 1 -0.000000983 0.000001517 -0.000001799 19 1 0.000001516 -0.000001526 0.000002179 20 1 0.000000896 -0.000002311 0.000000637 21 6 -0.000001132 0.000003668 -0.000002217 22 1 -0.000001307 0.000001162 0.000001233 23 1 -0.000012402 -0.000004238 -0.000003744 24 1 -0.000000837 -0.000000745 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052315 RMS 0.000011964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049530 RMS 0.000010866 Search for a local minimum. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.30D-07 DEPred=-5.14D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.93D-03 DXMaxT set to 2.11D-01 ITU= 0 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00381 0.00384 0.00481 0.01227 Eigenvalues --- 0.01475 0.01506 0.01596 0.01825 0.02413 Eigenvalues --- 0.04586 0.04934 0.05572 0.05585 0.05667 Eigenvalues --- 0.05682 0.05717 0.05775 0.06496 0.06674 Eigenvalues --- 0.07725 0.07739 0.08129 0.08133 0.10352 Eigenvalues --- 0.15959 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16114 Eigenvalues --- 0.16127 0.16805 0.20106 0.21330 0.29531 Eigenvalues --- 0.29560 0.30828 0.34211 0.34217 0.34229 Eigenvalues --- 0.34235 0.34620 0.34650 0.34675 0.34682 Eigenvalues --- 0.34790 0.34793 0.34800 0.34812 0.34878 Eigenvalues --- 0.35089 0.35092 0.44305 0.44482 0.45307 Eigenvalues --- 0.53135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.69196007D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38394 -0.24305 -0.07046 0.01685 -0.08728 Iteration 1 RMS(Cart)= 0.00195014 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68726 0.00000 0.00004 -0.00001 0.00003 2.68729 R2 2.87535 0.00000 0.00004 -0.00003 0.00001 2.87535 R3 2.88913 0.00000 -0.00001 0.00000 0.00000 2.88913 R4 2.88931 0.00000 -0.00002 0.00001 0.00000 2.88931 R5 1.82622 -0.00005 -0.00003 -0.00007 -0.00011 1.82611 R6 3.56561 -0.00003 -0.00022 -0.00051 -0.00074 3.56487 R7 2.65856 0.00000 0.00000 0.00001 0.00001 2.65857 R8 2.65922 0.00000 -0.00001 -0.00001 -0.00002 2.65921 R9 2.05531 0.00000 0.00000 0.00001 0.00000 2.05532 R10 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R11 2.06977 0.00000 0.00000 0.00000 0.00000 2.06976 R12 2.06943 0.00000 0.00000 0.00000 0.00000 2.06943 R13 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R14 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R15 2.05983 0.00000 0.00000 0.00001 0.00000 2.05983 R16 2.06074 0.00000 0.00001 -0.00001 0.00000 2.06074 R17 2.05979 0.00000 0.00000 0.00001 0.00000 2.05979 R18 2.06201 0.00000 0.00000 -0.00001 -0.00001 2.06200 R19 2.06317 0.00000 0.00000 -0.00001 -0.00001 2.06317 R20 2.06014 0.00000 0.00000 0.00000 0.00001 2.06014 R21 2.06027 0.00000 0.00000 0.00001 0.00001 2.06027 R22 2.06312 0.00001 0.00001 0.00001 0.00002 2.06314 R23 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A1 1.84766 0.00001 0.00008 -0.00005 0.00003 1.84769 A2 1.91444 0.00000 0.00001 0.00000 0.00001 1.91445 A3 1.91475 -0.00001 -0.00004 -0.00007 -0.00011 1.91464 A4 1.93100 -0.00001 -0.00001 0.00000 -0.00001 1.93099 A5 1.93070 0.00001 0.00000 0.00008 0.00007 1.93077 A6 1.92388 0.00000 -0.00003 0.00003 0.00001 1.92388 A7 1.88358 -0.00003 -0.00001 -0.00012 -0.00013 1.88345 A8 2.03618 -0.00004 -0.00013 -0.00031 -0.00044 2.03574 A9 1.98351 0.00005 0.00016 0.00046 0.00062 1.98413 A10 1.97656 0.00000 0.00000 0.00003 0.00003 1.97659 A11 1.87335 0.00000 -0.00001 -0.00001 -0.00002 1.87333 A12 1.93684 0.00000 0.00001 0.00001 0.00002 1.93686 A13 1.94018 0.00000 0.00000 -0.00001 -0.00001 1.94017 A14 1.90790 0.00000 0.00000 -0.00001 -0.00001 1.90789 A15 1.90479 0.00000 0.00000 0.00002 0.00002 1.90481 A16 1.90028 0.00000 0.00000 0.00000 0.00000 1.90028 A17 1.93676 0.00000 0.00000 -0.00001 0.00000 1.93676 A18 1.87262 0.00000 -0.00002 -0.00002 -0.00004 1.87259 A19 1.94002 0.00000 0.00001 0.00000 0.00001 1.94003 A20 1.90863 0.00000 0.00000 0.00002 0.00002 1.90865 A21 1.90078 0.00000 0.00000 0.00001 0.00001 1.90079 A22 1.90451 0.00000 0.00000 0.00000 0.00000 1.90451 A23 1.92244 0.00000 -0.00002 0.00001 -0.00001 1.92243 A24 1.93419 0.00000 0.00005 -0.00005 0.00000 1.93419 A25 1.92237 0.00000 -0.00002 0.00001 0.00000 1.92237 A26 1.89699 0.00000 -0.00001 0.00001 0.00000 1.89699 A27 1.88994 0.00000 0.00000 0.00001 0.00000 1.88994 A28 1.89703 0.00000 -0.00001 0.00001 0.00001 1.89704 A29 1.94133 0.00000 0.00000 -0.00005 -0.00005 1.94128 A30 1.92352 0.00000 0.00000 0.00002 0.00002 1.92354 A31 1.92029 0.00000 0.00000 0.00004 0.00005 1.92034 A32 1.88641 0.00000 -0.00001 -0.00003 -0.00004 1.88637 A33 1.89596 0.00000 0.00000 -0.00001 -0.00001 1.89596 A34 1.89529 0.00000 0.00001 0.00002 0.00003 1.89532 A35 1.92012 0.00000 -0.00001 0.00002 0.00001 1.92014 A36 1.92371 -0.00001 0.00000 -0.00011 -0.00011 1.92361 A37 1.94130 0.00000 0.00000 0.00002 0.00002 1.94132 A38 1.89593 0.00000 0.00000 0.00001 0.00001 1.89594 A39 1.89567 0.00000 0.00001 0.00000 0.00001 1.89569 A40 1.88608 0.00001 0.00000 0.00005 0.00005 1.88613 A41 3.09536 -0.00002 -0.00079 0.00005 -0.00074 3.09462 A42 3.07899 -0.00004 -0.00275 0.00045 -0.00230 3.07669 D1 3.13971 0.00001 0.00002 0.00052 0.00054 3.14025 D2 1.05585 0.00001 -0.00002 0.00054 0.00052 1.05637 D3 -1.05979 0.00001 0.00003 0.00055 0.00058 -1.05921 D4 1.04241 0.00000 0.00000 0.00002 0.00002 1.04242 D5 -3.14096 0.00000 0.00001 0.00001 0.00001 -3.14094 D6 -1.04113 0.00000 0.00002 0.00000 0.00002 -1.04111 D7 3.11534 0.00000 0.00005 0.00000 0.00004 3.11538 D8 -1.06802 0.00000 0.00006 -0.00002 0.00004 -1.06799 D9 1.03181 0.00000 0.00007 -0.00003 0.00004 1.03185 D10 -1.03074 0.00000 0.00000 0.00009 0.00009 -1.03065 D11 1.06908 0.00000 0.00001 0.00008 0.00009 1.06917 D12 -3.11427 0.00000 0.00003 0.00007 0.00009 -3.11418 D13 3.10357 0.00001 0.00006 -0.00012 -0.00006 3.10351 D14 -1.08771 0.00001 0.00005 -0.00017 -0.00013 -1.08784 D15 1.00181 0.00001 0.00006 -0.00011 -0.00005 1.00176 D16 1.07161 0.00000 -0.00003 -0.00007 -0.00010 1.07151 D17 -3.11967 0.00000 -0.00005 -0.00012 -0.00017 -3.11984 D18 -1.03015 0.00000 -0.00004 -0.00005 -0.00009 -1.03024 D19 -1.06948 -0.00001 0.00000 -0.00018 -0.00019 -1.06967 D20 1.02243 -0.00001 -0.00002 -0.00024 -0.00025 1.02217 D21 3.11195 -0.00001 -0.00001 -0.00017 -0.00018 3.11177 D22 -0.99754 0.00000 -0.00002 -0.00010 -0.00012 -0.99766 D23 1.09278 -0.00001 -0.00003 -0.00014 -0.00017 1.09261 D24 -3.09880 -0.00001 -0.00003 -0.00013 -0.00016 -3.09896 D25 1.03444 0.00000 0.00004 -0.00015 -0.00011 1.03433 D26 3.12476 0.00000 0.00003 -0.00019 -0.00016 3.12460 D27 -1.06682 0.00000 0.00003 -0.00018 -0.00015 -1.06697 D28 -3.10749 0.00000 0.00001 -0.00007 -0.00006 -3.10756 D29 -1.01717 0.00000 0.00000 -0.00011 -0.00011 -1.01728 D30 1.07443 0.00000 0.00000 -0.00010 -0.00010 1.07433 D31 -1.97433 0.00001 0.00022 -0.00065 -0.00043 -1.97477 D32 1.93930 0.00000 -0.00041 -0.00080 -0.00121 1.93809 D33 0.76902 -0.00001 0.00006 0.00008 0.00014 0.76916 D34 2.85273 -0.00001 0.00005 0.00007 0.00012 2.85285 D35 -1.31284 -0.00001 0.00006 0.00007 0.00013 -1.31271 D36 3.12115 0.00001 0.00017 0.00049 0.00066 3.12181 D37 -1.07832 0.00001 0.00016 0.00048 0.00065 -1.07767 D38 1.03930 0.00001 0.00017 0.00048 0.00065 1.03995 D39 -2.82527 -0.00001 0.00005 0.00021 0.00026 -2.82501 D40 -0.74115 -0.00001 0.00005 0.00021 0.00026 -0.74089 D41 1.33982 -0.00001 0.00004 0.00020 0.00025 1.34007 D42 1.08144 0.00001 0.00008 0.00016 0.00024 1.08168 D43 -3.11762 0.00001 0.00007 0.00017 0.00023 -3.11739 D44 -1.03665 0.00001 0.00007 0.00015 0.00022 -1.03643 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006648 0.000006 NO RMS Displacement 0.001951 0.000004 NO Predicted change in Energy=-1.124264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550781 -0.004890 -0.011121 2 8 0 0.632710 0.005668 -1.097064 3 1 0 -0.261200 -0.018658 -0.730809 4 8 0 -1.950685 -0.013841 0.108422 5 6 0 -2.747873 -1.158917 -0.071935 6 1 0 -2.103841 -2.025774 0.057349 7 1 0 -3.555678 -1.194471 0.666650 8 1 0 -3.184540 -1.182583 -1.076117 9 6 0 -2.661071 1.189414 -0.058062 10 1 0 -3.461725 1.277668 0.683827 11 1 0 -1.953162 2.004104 0.076831 12 1 0 -3.097259 1.255455 -1.060509 13 6 0 2.936795 0.032296 -0.637829 14 1 0 3.051758 0.932443 -1.241694 15 1 0 3.710123 0.026161 0.131005 16 1 0 3.079874 -0.833680 -1.284128 17 6 0 1.364201 -1.281766 0.808754 18 1 0 2.083373 -1.334042 1.627715 19 1 0 0.360329 -1.311769 1.236922 20 1 0 1.496951 -2.156861 0.172296 21 6 0 1.323858 1.225556 0.867637 22 1 0 1.423762 2.133156 0.271880 23 1 0 0.321649 1.200725 1.299975 24 1 0 2.044548 1.264993 1.685974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422054 0.000000 3 H 1.949721 0.966337 0.000000 4 O 3.503517 2.850877 1.886449 0.000000 5 C 4.451281 3.719609 2.813868 1.406854 0.000000 6 H 4.176712 3.598352 2.836377 2.018401 1.087627 7 H 5.286814 4.700384 3.766831 2.069181 1.095135 8 H 4.994441 3.997971 3.165419 2.071591 1.095272 9 C 4.378158 3.650996 2.769731 1.407191 2.349976 10 H 5.220452 4.642623 3.731624 2.069379 2.649095 11 H 4.039977 3.472536 2.758004 2.018194 3.264721 12 H 4.928890 3.933951 3.126548 2.071749 2.632213 13 C 1.521572 2.349556 3.199752 4.944337 5.835638 14 H 2.155420 2.594538 3.484435 5.267134 6.275177 15 H 2.164237 3.313465 4.064005 5.660994 6.568966 16 H 2.155357 2.593861 3.483274 5.283735 5.961361 17 C 1.528862 2.413444 2.570530 3.617536 4.207120 18 H 2.176254 3.365065 3.576295 4.508303 5.124491 19 H 2.163959 2.693942 2.435241 2.880783 3.376002 20 H 2.160444 2.652305 2.911804 4.059902 4.367387 21 C 1.528956 2.413682 2.572062 3.582616 4.811185 22 H 2.160432 2.650656 2.911149 4.002900 5.325270 23 H 2.164080 2.696426 2.439404 2.838744 4.107556 24 H 2.176359 3.365187 3.578418 4.481737 5.650918 6 7 8 9 10 6 H 0.000000 7 H 1.780490 0.000000 8 H 1.778659 1.781887 0.000000 9 C 3.265158 2.647345 2.633785 0.000000 10 H 3.626162 2.473983 3.037609 1.095095 0.000000 11 H 4.032742 3.625855 3.605628 1.087682 1.780987 12 H 3.605961 3.032386 2.439650 1.095226 1.782144 13 C 5.488801 6.734896 6.256098 5.745534 6.651224 14 H 6.084305 7.198872 6.587273 5.839815 6.800902 15 H 6.165877 7.387065 7.103139 6.479277 7.301184 16 H 5.485577 6.925768 6.277570 6.209235 7.150046 17 C 3.625669 4.922705 4.924796 4.802178 5.464052 18 H 4.525185 5.722064 5.923221 5.632000 6.201617 19 H 2.823709 3.959051 4.234730 4.130588 4.649644 20 H 3.605010 5.167169 4.942075 5.342262 6.053604 21 C 4.793416 5.450394 5.468360 4.091196 4.789395 22 H 5.457720 6.001981 5.835038 4.205399 4.976901 23 H 4.223437 4.601275 4.859972 3.277349 3.833990 24 H 5.539918 6.200848 6.400245 5.018986 5.596740 11 12 13 14 15 11 H 0.000000 12 H 1.778475 0.000000 13 C 5.320756 6.171271 0.000000 14 H 5.285470 6.160161 1.090016 0.000000 15 H 5.999000 7.019354 1.090495 1.771749 0.000000 16 H 5.936050 6.524681 1.089994 1.766856 1.771762 17 C 4.726262 5.462258 2.508468 3.457587 2.770084 18 H 5.462790 6.385216 2.779909 3.782621 2.595497 19 H 4.206313 4.880957 3.458233 4.292297 3.772828 20 H 5.406110 5.854099 2.742601 3.736388 3.108926 21 C 3.459823 4.823372 2.508358 2.742413 2.770458 22 H 3.385014 4.794294 2.744167 2.526458 3.112350 23 H 2.704860 4.154975 3.458222 3.739726 3.771982 24 H 4.372335 5.829360 2.777716 3.113889 2.593603 16 17 18 19 20 16 H 0.000000 17 C 2.743077 0.000000 18 H 3.118044 1.091163 0.000000 19 H 3.739009 1.091782 1.766945 0.000000 20 H 2.525396 1.090180 1.771769 1.771868 0.000000 21 C 3.457475 2.508337 2.775990 2.739119 3.457485 22 H 3.737109 3.457380 3.780851 3.732252 4.291797 23 H 4.292341 2.736964 3.104210 2.513582 3.731806 24 H 3.781248 2.778195 2.599977 3.110939 3.781556 21 22 23 24 21 C 0.000000 22 H 1.090250 0.000000 23 H 1.091767 1.772304 0.000000 24 H 1.091158 1.771651 1.766778 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550612 0.005233 -0.011102 2 8 0 -0.632464 -0.000123 -1.097018 3 1 0 0.261427 0.022016 -0.730580 4 8 0 1.950847 0.012317 0.108739 5 6 0 2.748460 1.158011 -0.065725 6 1 0 2.104730 2.024430 0.067927 7 1 0 3.556223 1.189512 0.673090 8 1 0 3.185210 1.186635 -1.069742 9 6 0 2.660815 -1.190329 -0.063821 10 1 0 3.461382 -1.282648 0.677667 11 1 0 1.952604 -2.005441 0.066869 12 1 0 3.097053 -1.251420 -1.066560 13 6 0 -2.936593 -0.028262 -0.638092 14 1 0 -3.051834 -0.925280 -1.246543 15 1 0 -3.709976 -0.025766 0.130707 16 1 0 -3.079313 0.841046 -1.279982 17 6 0 -1.363635 1.277849 0.815280 18 1 0 -2.082849 1.326210 1.634444 19 1 0 -0.359784 1.305309 1.243668 20 1 0 -1.496023 2.156222 0.183279 21 6 0 -1.324196 -1.229755 0.861392 22 1 0 -1.424381 -2.134273 0.261012 23 1 0 -0.322011 -1.207486 1.293925 24 1 0 -2.044961 -1.273101 1.679466 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1649408 0.8793255 0.8148975 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0773216153 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0630984570 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000103 -0.000103 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256354 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009309 0.000005000 -0.000008046 2 8 0.000015649 -0.000017036 -0.000001301 3 1 -0.000028262 -0.000007620 0.000008595 4 8 0.000016211 0.000031531 -0.000013023 5 6 0.000006171 -0.000008814 -0.000008531 6 1 -0.000000076 0.000000501 0.000001155 7 1 -0.000000309 0.000001144 -0.000001414 8 1 0.000002142 0.000000240 -0.000000812 9 6 -0.000014905 -0.000005920 0.000014734 10 1 0.000001780 -0.000000139 0.000000365 11 1 -0.000000072 0.000001078 -0.000002230 12 1 -0.000000845 -0.000000411 0.000000518 13 6 -0.000004825 0.000002265 0.000002420 14 1 0.000000123 0.000000051 0.000000097 15 1 -0.000000818 -0.000000025 0.000000895 16 1 -0.000000024 0.000000420 0.000000316 17 6 -0.000001091 -0.000001723 -0.000002579 18 1 0.000001710 -0.000000787 0.000001749 19 1 0.000000400 -0.000001312 -0.000000050 20 1 -0.000000039 0.000002365 -0.000000051 21 6 -0.000001980 0.000002457 0.000009364 22 1 0.000001359 -0.000000591 0.000000670 23 1 -0.000000878 -0.000003550 -0.000002874 24 1 -0.000000731 0.000000875 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031531 RMS 0.000007396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033970 RMS 0.000005629 Search for a local minimum. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.84D-07 DEPred=-1.12D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 3.41D-03 DXMaxT set to 2.11D-01 ITU= 0 0 0 1 -1 1 0 Eigenvalues --- 0.00225 0.00381 0.00384 0.00481 0.00993 Eigenvalues --- 0.01282 0.01450 0.01598 0.01724 0.02379 Eigenvalues --- 0.04204 0.04644 0.05574 0.05583 0.05667 Eigenvalues --- 0.05683 0.05709 0.05772 0.06468 0.06769 Eigenvalues --- 0.07724 0.07743 0.08129 0.08132 0.08943 Eigenvalues --- 0.15923 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16036 0.16103 Eigenvalues --- 0.16217 0.17189 0.19985 0.20679 0.29533 Eigenvalues --- 0.29580 0.30993 0.34211 0.34216 0.34229 Eigenvalues --- 0.34236 0.34628 0.34659 0.34675 0.34712 Eigenvalues --- 0.34788 0.34794 0.34809 0.34812 0.34902 Eigenvalues --- 0.35090 0.35097 0.44261 0.44470 0.45263 Eigenvalues --- 0.57766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.66158010D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73746 -0.76827 0.03836 -0.00419 -0.00335 Iteration 1 RMS(Cart)= 0.00123176 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68729 0.00000 0.00002 0.00003 0.00005 2.68734 R2 2.87535 -0.00001 0.00000 -0.00001 -0.00001 2.87534 R3 2.88913 0.00000 0.00000 0.00000 -0.00001 2.88912 R4 2.88931 0.00000 0.00000 0.00001 0.00000 2.88931 R5 1.82611 0.00002 -0.00007 0.00008 0.00001 1.82613 R6 3.56487 -0.00001 -0.00054 -0.00032 -0.00086 3.56402 R7 2.65857 0.00000 0.00001 0.00001 0.00001 2.65858 R8 2.65921 0.00000 -0.00001 0.00000 -0.00001 2.65920 R9 2.05532 0.00000 0.00000 0.00000 0.00000 2.05532 R10 2.06951 0.00000 0.00000 0.00000 0.00000 2.06950 R11 2.06976 0.00000 0.00000 0.00000 0.00000 2.06976 R12 2.06943 0.00000 0.00000 0.00000 -0.00001 2.06942 R13 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R14 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06074 0.00000 0.00000 0.00001 0.00000 2.06074 R17 2.05979 0.00000 0.00000 0.00000 0.00000 2.05979 R18 2.06200 0.00000 -0.00001 0.00001 0.00001 2.06201 R19 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R20 2.06014 0.00000 0.00000 -0.00001 -0.00001 2.06014 R21 2.06027 0.00000 0.00000 0.00000 0.00000 2.06028 R22 2.06314 0.00000 0.00001 -0.00001 0.00001 2.06315 R23 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A1 1.84769 0.00000 0.00001 0.00003 0.00003 1.84772 A2 1.91445 0.00000 0.00001 0.00000 0.00001 1.91446 A3 1.91464 0.00000 -0.00007 0.00004 -0.00003 1.91461 A4 1.93099 0.00000 0.00000 -0.00002 -0.00003 1.93096 A5 1.93077 0.00000 0.00005 0.00000 0.00005 1.93082 A6 1.92388 0.00000 0.00001 -0.00004 -0.00003 1.92385 A7 1.88345 0.00000 -0.00012 0.00006 -0.00006 1.88340 A8 2.03574 -0.00003 -0.00032 -0.00032 -0.00064 2.03510 A9 1.98413 0.00003 0.00046 0.00048 0.00094 1.98507 A10 1.97659 -0.00001 0.00002 -0.00001 0.00002 1.97660 A11 1.87333 0.00000 -0.00001 0.00000 -0.00001 1.87332 A12 1.93686 0.00000 0.00001 -0.00001 0.00000 1.93686 A13 1.94017 0.00000 -0.00001 -0.00001 -0.00001 1.94016 A14 1.90789 0.00000 -0.00001 0.00000 -0.00001 1.90788 A15 1.90481 0.00000 0.00001 0.00001 0.00002 1.90484 A16 1.90028 0.00000 0.00000 0.00001 0.00001 1.90028 A17 1.93676 0.00000 0.00000 -0.00001 -0.00001 1.93675 A18 1.87259 0.00000 -0.00002 0.00002 0.00000 1.87258 A19 1.94003 0.00000 0.00001 0.00000 0.00001 1.94004 A20 1.90865 0.00000 0.00001 0.00000 0.00001 1.90867 A21 1.90079 0.00000 0.00001 0.00000 0.00000 1.90079 A22 1.90451 0.00000 0.00000 -0.00001 -0.00001 1.90450 A23 1.92243 0.00000 0.00000 0.00000 0.00000 1.92243 A24 1.93419 0.00000 -0.00001 0.00002 0.00001 1.93420 A25 1.92237 0.00000 0.00000 -0.00001 -0.00001 1.92236 A26 1.89699 0.00000 0.00000 0.00000 0.00000 1.89699 A27 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A28 1.89704 0.00000 0.00001 0.00000 0.00000 1.89704 A29 1.94128 0.00000 -0.00003 0.00002 -0.00001 1.94127 A30 1.92354 0.00000 0.00001 0.00001 0.00002 1.92356 A31 1.92034 0.00000 0.00003 -0.00004 -0.00001 1.92033 A32 1.88637 0.00000 -0.00003 0.00001 -0.00002 1.88635 A33 1.89596 0.00000 -0.00001 0.00000 0.00000 1.89595 A34 1.89532 0.00000 0.00002 0.00000 0.00002 1.89534 A35 1.92014 0.00000 0.00001 -0.00002 -0.00001 1.92013 A36 1.92361 -0.00001 -0.00008 -0.00004 -0.00011 1.92349 A37 1.94132 0.00000 0.00002 0.00003 0.00004 1.94136 A38 1.89594 0.00000 0.00001 0.00002 0.00003 1.89596 A39 1.89569 0.00000 0.00001 0.00000 0.00001 1.89569 A40 1.88613 0.00000 0.00004 0.00001 0.00005 1.88618 A41 3.09462 0.00000 -0.00059 -0.00025 -0.00084 3.09378 A42 3.07669 0.00000 -0.00129 0.00057 -0.00072 3.07597 D1 3.14025 0.00001 0.00037 0.00069 0.00107 3.14132 D2 1.05637 0.00001 0.00037 0.00070 0.00107 1.05745 D3 -1.05921 0.00001 0.00040 0.00073 0.00113 -1.05808 D4 1.04242 0.00000 0.00002 -0.00001 0.00001 1.04243 D5 -3.14094 0.00000 0.00001 0.00000 0.00001 -3.14093 D6 -1.04111 0.00000 0.00001 0.00000 0.00001 -1.04109 D7 3.11538 0.00000 0.00003 -0.00001 0.00002 3.11540 D8 -1.06799 0.00000 0.00002 0.00001 0.00003 -1.06795 D9 1.03185 0.00000 0.00002 0.00000 0.00003 1.03188 D10 -1.03065 0.00000 0.00007 -0.00008 0.00000 -1.03065 D11 1.06917 0.00000 0.00007 -0.00006 0.00000 1.06918 D12 -3.11418 0.00000 0.00007 -0.00007 0.00000 -3.11418 D13 3.10351 0.00000 -0.00005 -0.00002 -0.00006 3.10344 D14 -1.08784 0.00000 -0.00009 0.00002 -0.00008 -1.08791 D15 1.00176 0.00000 -0.00004 -0.00001 -0.00005 1.00171 D16 1.07151 0.00000 -0.00006 -0.00004 -0.00009 1.07141 D17 -3.11984 0.00000 -0.00010 -0.00001 -0.00011 -3.11995 D18 -1.03024 0.00000 -0.00005 -0.00003 -0.00008 -1.03032 D19 -1.06967 0.00000 -0.00013 0.00001 -0.00011 -1.06978 D20 1.02217 0.00000 -0.00017 0.00004 -0.00013 1.02204 D21 3.11177 0.00000 -0.00012 0.00002 -0.00010 3.11167 D22 -0.99766 0.00000 -0.00007 -0.00008 -0.00015 -0.99781 D23 1.09261 0.00000 -0.00010 -0.00009 -0.00019 1.09242 D24 -3.09896 0.00000 -0.00010 -0.00008 -0.00018 -3.09914 D25 1.03433 0.00000 -0.00007 -0.00002 -0.00010 1.03423 D26 3.12460 0.00000 -0.00011 -0.00003 -0.00014 3.12446 D27 -1.06697 0.00000 -0.00010 -0.00003 -0.00013 -1.06710 D28 -3.10756 0.00000 -0.00004 -0.00008 -0.00012 -3.10768 D29 -1.01728 0.00000 -0.00007 -0.00009 -0.00016 -1.01745 D30 1.07433 0.00000 -0.00007 -0.00008 -0.00015 1.07418 D31 -1.97477 0.00000 -0.00035 -0.00008 -0.00042 -1.97519 D32 1.93809 0.00000 -0.00088 -0.00026 -0.00114 1.93695 D33 0.76916 -0.00001 0.00010 -0.00002 0.00008 0.76923 D34 2.85285 -0.00001 0.00009 -0.00003 0.00006 2.85292 D35 -1.31271 -0.00001 0.00009 -0.00003 0.00006 -1.31265 D36 3.12181 0.00001 0.00049 0.00037 0.00086 3.12268 D37 -1.07767 0.00001 0.00048 0.00037 0.00085 -1.07683 D38 1.03995 0.00001 0.00048 0.00037 0.00085 1.04080 D39 -2.82501 0.00000 0.00019 0.00018 0.00037 -2.82464 D40 -0.74089 0.00000 0.00019 0.00018 0.00038 -0.74051 D41 1.34007 0.00000 0.00018 0.00019 0.00037 1.34044 D42 1.08168 0.00001 0.00017 0.00016 0.00033 1.08201 D43 -3.11739 0.00001 0.00017 0.00016 0.00033 -3.11706 D44 -1.03643 0.00001 0.00016 0.00016 0.00033 -1.03611 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004231 0.000006 NO RMS Displacement 0.001232 0.000004 NO Predicted change in Energy=-5.707263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550447 -0.005396 -0.011448 2 8 0 0.632926 0.004374 -1.097897 3 1 0 -0.261165 -0.019436 -0.732033 4 8 0 -1.949728 -0.013279 0.108024 5 6 0 -2.747023 -1.158372 -0.071816 6 1 0 -2.102983 -2.025218 0.057507 7 1 0 -3.554609 -1.193710 0.667015 8 1 0 -3.183981 -1.182254 -1.075865 9 6 0 -2.660336 1.189976 -0.057472 10 1 0 -3.460043 1.278154 0.685441 11 1 0 -1.952261 2.004664 0.076578 12 1 0 -3.097796 1.256096 -1.059359 13 6 0 2.936784 0.032493 -0.637383 14 1 0 3.051545 0.932583 -1.241371 15 1 0 3.709693 0.026975 0.131880 16 1 0 3.080732 -0.833531 -1.283423 17 6 0 1.364222 -1.282207 0.808602 18 1 0 2.083045 -1.333885 1.627913 19 1 0 0.360178 -1.312719 1.236325 20 1 0 1.497798 -2.157351 0.172389 21 6 0 1.322224 1.225070 0.866948 22 1 0 1.421998 2.132621 0.271093 23 1 0 0.319702 1.199647 1.298534 24 1 0 2.042309 1.265089 1.685789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422080 0.000000 3 H 1.949712 0.966345 0.000000 4 O 3.502222 2.850379 1.885996 0.000000 5 C 4.449858 3.718719 2.812925 1.406862 0.000000 6 H 4.175163 3.597138 2.835282 2.018400 1.087627 7 H 5.285262 4.699550 3.766036 2.069186 1.095133 8 H 4.993273 3.997168 3.164367 2.071588 1.095270 9 C 4.377410 3.651535 2.770150 1.407187 2.349992 10 H 5.219020 4.642758 3.731728 2.069362 2.649245 11 H 4.039437 3.473290 2.758739 2.018189 3.264730 12 H 4.929060 3.935299 3.127395 2.071752 2.632098 13 C 1.521566 2.349602 3.199771 4.943251 5.834697 14 H 2.155414 2.594586 3.484223 5.265762 6.274021 15 H 2.164240 3.313511 4.064014 5.659614 6.567778 16 H 2.155342 2.593889 3.483540 5.283414 5.961227 17 C 1.528859 2.413468 2.570998 3.617079 4.206282 18 H 2.176247 3.365089 3.576652 4.507474 5.123421 19 H 2.163970 2.694015 2.435791 2.880499 3.374871 20 H 2.160435 2.652299 2.912492 4.060372 4.367619 21 C 1.528958 2.413679 2.571509 3.579825 4.808414 22 H 2.160427 2.650698 2.910438 4.000002 5.322495 23 H 2.164004 2.696232 2.438601 2.835281 4.104012 24 H 2.176391 3.365215 3.577969 4.478831 5.648012 6 7 8 9 10 6 H 0.000000 7 H 1.780484 0.000000 8 H 1.778672 1.781888 0.000000 9 C 3.265170 2.646992 2.634161 0.000000 10 H 3.626042 2.473741 3.038423 1.095093 0.000000 11 H 4.032745 3.625704 3.605788 1.087683 1.780993 12 H 3.606115 3.031600 2.439929 1.095226 1.782143 13 C 5.487832 6.733737 6.255529 5.744895 6.649882 14 H 6.083159 7.197522 6.586479 5.838959 6.799471 15 H 6.164757 7.385561 7.102367 6.478093 7.299109 16 H 5.485354 6.925437 6.277843 6.209460 7.149642 17 C 3.624600 4.921664 4.924161 4.801963 5.462981 18 H 4.524041 5.720674 5.922412 5.631169 6.199744 19 H 2.822132 3.957757 4.233711 4.130484 4.648676 20 H 3.605035 5.167211 4.942469 5.342987 6.053603 21 C 4.790784 5.447382 5.465859 4.088590 4.786005 22 H 5.455156 5.998987 5.832472 4.202616 4.973542 23 H 4.220107 4.597527 4.856647 3.274061 3.829951 24 H 5.537226 6.197506 6.397681 5.015921 5.592561 11 12 13 14 15 11 H 0.000000 12 H 1.778470 0.000000 13 C 5.319959 6.171825 0.000000 14 H 5.284356 6.160534 1.090015 0.000000 15 H 5.997669 7.019379 1.090497 1.771752 0.000000 16 H 5.935990 6.526174 1.089994 1.766856 1.771764 17 C 4.726356 5.462771 2.508438 3.457563 2.770044 18 H 5.462256 6.385182 2.779825 3.782547 2.595387 19 H 4.206830 4.881246 3.458218 4.292296 3.772774 20 H 5.406890 5.855622 2.742596 3.736381 3.108923 21 C 3.457558 4.821639 2.508397 2.742464 2.770516 22 H 3.382282 4.792383 2.744165 2.526472 3.112342 23 H 2.702415 4.152365 3.458199 3.739706 3.772038 24 H 4.369567 5.827228 2.777860 3.114062 2.593787 16 17 18 19 20 16 H 0.000000 17 C 2.743042 0.000000 18 H 3.117949 1.091168 0.000000 19 H 3.739005 1.091779 1.766935 0.000000 20 H 2.525384 1.090177 1.771767 1.771875 0.000000 21 C 3.457497 2.508308 2.775998 2.739040 3.457457 22 H 3.737108 3.457355 3.780821 3.732224 4.291777 23 H 4.292272 2.736906 3.104296 2.513461 3.731695 24 H 3.781369 2.778125 2.599938 3.110735 3.781530 21 22 23 24 21 C 0.000000 22 H 1.090251 0.000000 23 H 1.091771 1.772324 0.000000 24 H 1.091157 1.771655 1.766811 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550187 0.005181 -0.011110 2 8 0 -0.632721 0.000961 -1.097640 3 1 0 0.261389 0.022839 -0.731703 4 8 0 1.949994 0.012263 0.108227 5 6 0 2.747340 1.158226 -0.065750 6 1 0 2.103353 2.024428 0.068070 7 1 0 3.554965 1.189714 0.673213 8 1 0 3.184250 1.187259 -1.069684 9 6 0 2.660529 -1.190161 -0.063504 10 1 0 3.460269 -1.282208 0.678905 11 1 0 1.952418 -2.005491 0.066383 12 1 0 3.097936 -1.251140 -1.065739 13 6 0 -2.936558 -0.029409 -0.637162 14 1 0 -3.051396 -0.926369 -1.245774 15 1 0 -3.709428 -0.027815 0.132159 16 1 0 -3.080492 0.839940 -1.278723 17 6 0 -1.363855 1.277739 0.815500 18 1 0 -2.082634 1.325232 1.635103 19 1 0 -0.359788 1.305993 1.243324 20 1 0 -1.497415 2.156157 0.183812 21 6 0 -1.321986 -1.229808 0.860923 22 1 0 -1.421838 -2.134271 0.260404 23 1 0 -0.319441 -1.206661 1.292584 24 1 0 -2.042032 -1.274008 1.679583 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1650448 0.8797355 0.8152427 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.1134555117 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0992269292 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000060 -0.000120 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256443 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002167 0.000008174 -0.000010793 2 8 0.000032401 -0.000019198 0.000003670 3 1 -0.000016514 -0.000001681 0.000012004 4 8 0.000000652 0.000021632 -0.000008053 5 6 0.000003048 -0.000006767 -0.000004928 6 1 0.000000317 0.000000404 -0.000002336 7 1 0.000000868 -0.000000221 -0.000000073 8 1 0.000000158 0.000000564 -0.000000181 9 6 -0.000011725 -0.000004200 0.000007208 10 1 0.000000770 0.000000023 0.000000101 11 1 -0.000000284 0.000000497 -0.000000221 12 1 -0.000000567 -0.000000320 -0.000000012 13 6 -0.000006966 0.000004551 -0.000001290 14 1 0.000000466 -0.000000023 -0.000000115 15 1 -0.000002405 -0.000000504 0.000000839 16 1 0.000001604 0.000000170 -0.000000511 17 6 0.000000624 -0.000004799 0.000000302 18 1 0.000000669 -0.000000966 0.000000417 19 1 -0.000000529 -0.000000656 -0.000001513 20 1 -0.000001015 0.000000429 -0.000000563 21 6 -0.000006024 0.000001188 0.000005600 22 1 0.000001330 0.000001646 0.000001275 23 1 0.000005771 0.000001003 0.000000710 24 1 -0.000000481 -0.000000946 -0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032401 RMS 0.000006552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025399 RMS 0.000005474 Search for a local minimum. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.90D-08 DEPred=-5.71D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.40D-03 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00222 0.00377 0.00384 0.00480 0.00603 Eigenvalues --- 0.01409 0.01438 0.01607 0.01728 0.02306 Eigenvalues --- 0.03969 0.04643 0.05573 0.05586 0.05667 Eigenvalues --- 0.05703 0.05708 0.05772 0.06438 0.06841 Eigenvalues --- 0.07721 0.07732 0.08115 0.08131 0.08313 Eigenvalues --- 0.15887 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16026 0.16065 0.16104 Eigenvalues --- 0.16340 0.17618 0.19985 0.20526 0.29542 Eigenvalues --- 0.29597 0.31151 0.34210 0.34216 0.34229 Eigenvalues --- 0.34236 0.34631 0.34670 0.34684 0.34726 Eigenvalues --- 0.34790 0.34797 0.34811 0.34813 0.34931 Eigenvalues --- 0.35090 0.35100 0.44286 0.44469 0.46160 Eigenvalues --- 0.56769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.11973322D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.27307 -2.01823 0.70227 0.02274 0.02016 Iteration 1 RMS(Cart)= 0.00112757 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68734 -0.00001 0.00003 -0.00006 -0.00002 2.68732 R2 2.87534 -0.00001 -0.00002 0.00001 -0.00001 2.87533 R3 2.88912 0.00000 0.00000 0.00003 0.00002 2.88915 R4 2.88931 0.00000 0.00001 0.00000 0.00001 2.88933 R5 1.82613 0.00002 0.00011 -0.00006 0.00005 1.82618 R6 3.56402 0.00000 -0.00052 -0.00024 -0.00076 3.56325 R7 2.65858 0.00000 0.00001 0.00001 0.00002 2.65860 R8 2.65920 0.00000 0.00000 -0.00001 -0.00001 2.65919 R9 2.05532 0.00000 0.00000 0.00000 0.00000 2.05531 R10 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R11 2.06976 0.00000 0.00000 0.00000 -0.00001 2.06975 R12 2.06942 0.00000 -0.00001 0.00000 0.00000 2.06942 R13 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R14 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06074 0.00000 0.00001 -0.00001 0.00000 2.06074 R17 2.05979 0.00000 0.00000 0.00001 0.00000 2.05979 R18 2.06201 0.00000 0.00002 -0.00001 0.00000 2.06201 R19 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R20 2.06014 0.00000 -0.00001 0.00001 0.00000 2.06014 R21 2.06028 0.00000 0.00000 0.00001 0.00001 2.06028 R22 2.06315 -0.00001 -0.00001 0.00000 0.00000 2.06314 R23 2.06199 0.00000 0.00000 -0.00001 -0.00001 2.06198 A1 1.84772 0.00000 0.00001 -0.00001 0.00000 1.84772 A2 1.91446 0.00000 0.00000 -0.00005 -0.00005 1.91441 A3 1.91461 0.00001 0.00005 -0.00005 0.00001 1.91462 A4 1.93096 0.00000 -0.00003 0.00003 0.00001 1.93097 A5 1.93082 0.00000 0.00001 0.00002 0.00003 1.93085 A6 1.92385 0.00000 -0.00004 0.00005 0.00001 1.92386 A7 1.88340 0.00002 0.00001 0.00002 0.00003 1.88343 A8 2.03510 -0.00002 -0.00048 -0.00036 -0.00085 2.03425 A9 1.98507 0.00003 0.00072 0.00050 0.00122 1.98629 A10 1.97660 -0.00001 0.00000 -0.00001 -0.00001 1.97659 A11 1.87332 0.00000 0.00000 -0.00003 -0.00002 1.87329 A12 1.93686 0.00000 -0.00002 0.00002 0.00000 1.93686 A13 1.94016 0.00000 -0.00001 -0.00001 -0.00001 1.94015 A14 1.90788 0.00000 0.00000 0.00001 0.00001 1.90789 A15 1.90484 0.00000 0.00001 0.00000 0.00001 1.90485 A16 1.90028 0.00000 0.00001 0.00001 0.00002 1.90030 A17 1.93675 0.00000 -0.00002 0.00001 -0.00001 1.93674 A18 1.87258 0.00000 0.00003 -0.00003 0.00000 1.87258 A19 1.94004 0.00000 0.00001 0.00000 0.00001 1.94005 A20 1.90867 0.00000 0.00000 0.00000 0.00000 1.90866 A21 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A22 1.90450 0.00000 -0.00001 0.00001 0.00000 1.90450 A23 1.92243 0.00000 0.00001 0.00000 0.00001 1.92244 A24 1.93420 0.00000 0.00000 -0.00001 -0.00001 1.93419 A25 1.92236 0.00000 -0.00001 0.00002 0.00001 1.92237 A26 1.89699 0.00000 0.00001 0.00000 0.00001 1.89700 A27 1.88995 0.00000 0.00000 0.00000 -0.00001 1.88994 A28 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89703 A29 1.94127 0.00000 0.00002 -0.00001 0.00001 1.94128 A30 1.92356 0.00000 0.00001 -0.00001 0.00000 1.92356 A31 1.92033 0.00000 -0.00004 0.00004 0.00000 1.92033 A32 1.88635 0.00000 0.00001 -0.00001 0.00000 1.88635 A33 1.89595 0.00000 0.00000 0.00000 0.00000 1.89595 A34 1.89534 0.00000 0.00000 -0.00001 -0.00002 1.89532 A35 1.92013 0.00000 -0.00002 0.00004 0.00002 1.92015 A36 1.92349 0.00000 -0.00006 0.00005 -0.00001 1.92349 A37 1.94136 0.00000 0.00004 -0.00007 -0.00003 1.94133 A38 1.89596 0.00000 0.00003 -0.00001 0.00001 1.89598 A39 1.89569 0.00000 0.00000 -0.00001 -0.00001 1.89569 A40 1.88618 0.00000 0.00002 -0.00001 0.00001 1.88619 A41 3.09378 0.00001 -0.00037 -0.00002 -0.00039 3.09339 A42 3.07597 0.00001 0.00082 0.00085 0.00166 3.07764 D1 3.14132 0.00000 0.00095 0.00032 0.00127 -3.14060 D2 1.05745 0.00000 0.00098 0.00031 0.00129 1.05873 D3 -1.05808 0.00000 0.00099 0.00031 0.00130 -1.05678 D4 1.04243 0.00000 0.00000 0.00006 0.00006 1.04248 D5 -3.14093 0.00000 0.00001 0.00006 0.00007 -3.14086 D6 -1.04109 0.00000 0.00000 0.00005 0.00005 -1.04104 D7 3.11540 0.00000 -0.00001 0.00001 0.00000 3.11540 D8 -1.06795 0.00000 0.00000 0.00000 0.00001 -1.06795 D9 1.03188 0.00000 -0.00001 0.00000 0.00000 1.03188 D10 -1.03065 0.00000 -0.00008 0.00011 0.00004 -1.03062 D11 1.06918 0.00000 -0.00006 0.00011 0.00005 1.06922 D12 -3.11418 0.00000 -0.00007 0.00011 0.00004 -3.11414 D13 3.10344 0.00000 -0.00004 -0.00001 -0.00005 3.10339 D14 -1.08791 0.00000 -0.00001 -0.00004 -0.00004 -1.08796 D15 1.00171 0.00000 -0.00003 -0.00003 -0.00006 1.00165 D16 1.07141 0.00000 -0.00003 0.00001 -0.00002 1.07139 D17 -3.11995 0.00000 0.00000 -0.00001 -0.00001 -3.11996 D18 -1.03032 0.00000 -0.00002 -0.00001 -0.00003 -1.03035 D19 -1.06978 0.00000 0.00000 -0.00007 -0.00007 -1.06985 D20 1.02204 0.00000 0.00003 -0.00009 -0.00006 1.02198 D21 3.11167 0.00000 0.00001 -0.00009 -0.00008 3.11159 D22 -0.99781 0.00000 -0.00009 -0.00001 -0.00010 -0.99791 D23 1.09242 0.00000 -0.00011 0.00004 -0.00007 1.09234 D24 -3.09914 0.00000 -0.00010 0.00002 -0.00008 -3.09922 D25 1.03423 0.00000 -0.00005 -0.00004 -0.00009 1.03414 D26 3.12446 0.00000 -0.00006 0.00000 -0.00006 3.12440 D27 -1.06710 0.00000 -0.00006 -0.00001 -0.00007 -1.06717 D28 -3.10768 0.00000 -0.00010 0.00005 -0.00005 -3.10772 D29 -1.01745 0.00000 -0.00012 0.00010 -0.00002 -1.01747 D30 1.07418 0.00000 -0.00011 0.00008 -0.00003 1.07415 D31 -1.97519 0.00000 -0.00019 -0.00011 -0.00031 -1.97549 D32 1.93695 0.00000 -0.00048 -0.00016 -0.00064 1.93631 D33 0.76923 -0.00001 -0.00001 -0.00018 -0.00019 0.76904 D34 2.85292 -0.00001 -0.00002 -0.00018 -0.00020 2.85272 D35 -1.31265 -0.00001 -0.00002 -0.00016 -0.00018 -1.31283 D36 3.12268 0.00001 0.00059 0.00019 0.00078 3.12346 D37 -1.07683 0.00001 0.00058 0.00019 0.00078 -1.07605 D38 1.04080 0.00001 0.00058 0.00021 0.00079 1.04159 D39 -2.82464 0.00000 0.00027 0.00010 0.00038 -2.82426 D40 -0.74051 0.00000 0.00028 0.00009 0.00037 -0.74014 D41 1.34044 0.00000 0.00029 0.00009 0.00037 1.34081 D42 1.08201 0.00000 0.00024 0.00013 0.00037 1.08237 D43 -3.11706 0.00000 0.00024 0.00012 0.00036 -3.11669 D44 -1.03611 0.00000 0.00025 0.00012 0.00036 -1.03574 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003365 0.000006 NO RMS Displacement 0.001128 0.000004 NO Predicted change in Energy=-2.777261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550490 -0.005650 -0.011339 2 8 0 0.632782 0.003730 -1.097618 3 1 0 -0.261303 -0.018618 -0.731574 4 8 0 -1.949775 -0.012527 0.107763 5 6 0 -2.746078 -1.158188 -0.072923 6 1 0 -2.101401 -2.024557 0.056404 7 1 0 -3.554011 -1.194449 0.665483 8 1 0 -3.182490 -1.182022 -1.077207 9 6 0 -2.661480 1.190221 -0.056655 10 1 0 -3.460932 1.277236 0.686668 11 1 0 -1.954042 2.005427 0.077609 12 1 0 -3.099438 1.256617 -1.058306 13 6 0 2.936712 0.031752 -0.637546 14 1 0 3.051511 0.931564 -1.241939 15 1 0 3.709758 0.026426 0.131580 16 1 0 3.080411 -0.834569 -1.283246 17 6 0 1.364199 -1.282090 0.809294 18 1 0 2.083174 -1.333561 1.628487 19 1 0 0.360234 -1.312247 1.237225 20 1 0 1.497481 -2.157525 0.173421 21 6 0 1.322572 1.225245 0.866548 22 1 0 1.422436 2.132534 0.270305 23 1 0 0.320099 1.200161 1.298265 24 1 0 2.042768 1.265474 1.685271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422068 0.000000 3 H 1.949744 0.966373 0.000000 4 O 3.502297 2.850054 1.885592 0.000000 5 C 4.448891 3.717089 2.811858 1.406871 0.000000 6 H 4.173354 3.594645 2.833842 2.018389 1.087625 7 H 5.284625 4.698234 3.765139 2.069195 1.095132 8 H 4.992096 3.995338 3.163274 2.071584 1.095267 9 C 4.378681 3.652880 2.770858 1.407182 2.349989 10 H 5.219900 4.643704 3.732060 2.069351 2.649393 11 H 4.041545 3.475573 2.759873 2.018184 3.264727 12 H 4.930648 3.937098 3.128576 2.071755 2.631944 13 C 1.521560 2.349584 3.199794 4.943197 5.833426 14 H 2.155414 2.594601 3.483971 5.265535 6.272615 15 H 2.164231 3.313491 4.064036 5.659717 6.566807 16 H 2.155345 2.593856 3.483844 5.283316 5.959663 17 C 1.528870 2.413425 2.571555 3.617507 4.205715 18 H 2.176265 3.365060 3.577085 4.508038 5.123205 19 H 2.163982 2.693988 2.436381 2.881162 3.374817 20 H 2.160443 2.652220 2.913291 4.060653 4.366595 21 C 1.528965 2.413681 2.570962 3.579956 4.808042 22 H 2.160452 2.650768 2.909672 3.999939 5.321952 23 H 2.164002 2.696196 2.437970 2.835531 4.104072 24 H 2.176369 3.365194 3.577538 4.479087 5.647870 6 7 8 9 10 6 H 0.000000 7 H 1.780487 0.000000 8 H 1.778676 1.781895 0.000000 9 C 3.265160 2.646649 2.634486 0.000000 10 H 3.625934 2.473528 3.039200 1.095091 0.000000 11 H 4.032733 3.625563 3.605900 1.087684 1.780992 12 H 3.606211 3.030810 2.440127 1.095226 1.782144 13 C 5.485668 6.732826 6.253894 5.746237 6.650911 14 H 6.080859 7.196605 6.584615 5.840383 6.800803 15 H 6.162934 7.384980 7.101028 6.479392 7.300099 16 H 5.482874 6.924061 6.275915 6.210766 7.150486 17 C 3.623326 4.921093 4.923544 4.802945 5.463248 18 H 4.523228 5.720541 5.922074 5.632133 6.200032 19 H 2.821590 3.957534 4.233727 4.131250 4.648639 20 H 3.603238 5.165967 4.941437 5.343903 6.053665 21 C 4.789690 5.447606 5.465226 4.089767 4.787167 22 H 5.453860 5.999168 5.831588 4.203954 4.975156 23 H 4.219561 4.598185 4.856521 3.275015 3.830951 24 H 5.536394 6.197995 6.397253 5.016963 5.593573 11 12 13 14 15 11 H 0.000000 12 H 1.778469 0.000000 13 C 5.322247 6.173528 0.000000 14 H 5.286771 6.162269 1.090015 0.000000 15 H 5.999832 7.020994 1.090496 1.771755 0.000000 16 H 5.938285 6.527955 1.089996 1.766853 1.771758 17 C 4.727987 5.464158 2.508450 3.457578 2.770047 18 H 5.463806 6.386497 2.779840 3.782567 2.595394 19 H 4.208033 4.882402 3.458228 4.292309 3.772772 20 H 5.408545 5.857063 2.742624 3.736406 3.108949 21 C 3.459379 4.822885 2.508420 2.742480 2.770560 22 H 3.384360 4.793724 2.744177 2.526478 3.112358 23 H 2.703733 4.153294 3.458208 3.739704 3.772081 24 H 4.371110 5.828343 2.777892 3.114100 2.593849 16 17 18 19 20 16 H 0.000000 17 C 2.743061 0.000000 18 H 3.117959 1.091170 0.000000 19 H 3.739026 1.091779 1.766936 0.000000 20 H 2.525423 1.090177 1.771771 1.771864 0.000000 21 C 3.457521 2.508334 2.776068 2.739044 3.457477 22 H 3.737125 3.457392 3.780879 3.732255 4.291809 23 H 4.292278 2.736934 3.104388 2.513471 3.731696 24 H 3.781400 2.778107 2.599969 3.110678 3.781528 21 22 23 24 21 C 0.000000 22 H 1.090254 0.000000 23 H 1.091769 1.772334 0.000000 24 H 1.091151 1.771648 1.766813 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550244 0.005025 -0.011095 2 8 0 -0.632518 0.002194 -1.097396 3 1 0 0.261557 0.022588 -0.731214 4 8 0 1.950018 0.011941 0.108100 5 6 0 2.746082 1.158807 -0.065867 6 1 0 2.101221 2.024269 0.068517 7 1 0 3.553998 1.190917 0.672751 8 1 0 3.182504 1.188610 -1.069987 9 6 0 2.661978 -1.189675 -0.063342 10 1 0 3.461438 -1.280869 0.679472 11 1 0 1.954710 -2.005801 0.066139 12 1 0 3.099965 -1.250116 -1.065357 13 6 0 -2.936449 -0.029004 -0.637532 14 1 0 -3.051050 -0.925289 -1.247181 15 1 0 -3.709507 -0.028342 0.131600 16 1 0 -3.080321 0.841050 -1.278154 17 6 0 -1.364234 1.276680 0.816996 18 1 0 -2.083231 1.323205 1.636465 19 1 0 -0.360280 1.304545 1.245111 20 1 0 -1.497690 2.155793 0.186254 21 6 0 -1.322079 -1.230938 0.859578 22 1 0 -1.421744 -2.134743 0.258034 23 1 0 -0.319618 -1.208170 1.291450 24 1 0 -2.042279 -1.276109 1.678041 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1649752 0.8797029 0.8152095 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.1105061848 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0962787750 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000371 0.000023 -0.000105 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256501 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012835 0.000004270 -0.000012829 2 8 0.000013231 -0.000004622 0.000004968 3 1 0.000004153 -0.000013630 -0.000000252 4 8 -0.000010387 0.000022234 0.000001507 5 6 0.000006134 -0.000007350 -0.000003388 6 1 0.000000678 -0.000000782 -0.000005417 7 1 0.000002502 -0.000000770 0.000001429 8 1 -0.000001910 0.000001380 0.000000238 9 6 -0.000005264 -0.000003422 0.000001086 10 1 -0.000000603 -0.000000054 -0.000000505 11 1 -0.000001822 0.000001709 0.000001625 12 1 0.000000016 -0.000000040 -0.000000217 13 6 -0.000002559 0.000003475 0.000001598 14 1 -0.000000286 0.000000291 0.000000613 15 1 -0.000000790 -0.000000485 0.000000901 16 1 0.000000199 0.000000391 0.000000267 17 6 0.000004072 -0.000000397 0.000004637 18 1 0.000000459 -0.000002021 0.000001244 19 1 -0.000001257 0.000000593 -0.000002163 20 1 -0.000000245 0.000001912 -0.000001344 21 6 0.000001420 -0.000004734 -0.000000110 22 1 -0.000000096 -0.000000983 0.000001067 23 1 0.000004827 0.000002598 0.000002354 24 1 0.000000363 0.000000437 0.000002691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022234 RMS 0.000004893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020709 RMS 0.000004270 Search for a local minimum. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.87D-08 DEPred=-2.78D-08 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.74D-03 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00232 0.00352 0.00383 0.00389 0.00484 Eigenvalues --- 0.01365 0.01461 0.01618 0.01686 0.02191 Eigenvalues --- 0.03688 0.04721 0.05573 0.05586 0.05667 Eigenvalues --- 0.05696 0.05723 0.05773 0.06346 0.06745 Eigenvalues --- 0.07467 0.07726 0.07827 0.08130 0.08148 Eigenvalues --- 0.15903 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16024 0.16051 0.16055 0.16111 Eigenvalues --- 0.16452 0.17190 0.20091 0.20202 0.29533 Eigenvalues --- 0.29605 0.31231 0.34210 0.34217 0.34229 Eigenvalues --- 0.34237 0.34632 0.34648 0.34686 0.34724 Eigenvalues --- 0.34792 0.34796 0.34811 0.34821 0.34940 Eigenvalues --- 0.35091 0.35100 0.44332 0.44472 0.47312 Eigenvalues --- 0.55325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.94261804D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.70815 -0.38429 -0.55590 0.25248 -0.02044 Iteration 1 RMS(Cart)= 0.00144305 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68732 -0.00001 0.00000 -0.00002 -0.00002 2.68730 R2 2.87533 0.00000 -0.00001 -0.00001 -0.00001 2.87532 R3 2.88915 0.00000 0.00001 0.00000 0.00002 2.88916 R4 2.88933 0.00000 0.00001 -0.00001 0.00000 2.88932 R5 1.82618 0.00001 0.00006 -0.00002 0.00004 1.82622 R6 3.56325 0.00001 -0.00065 -0.00002 -0.00067 3.56258 R7 2.65860 0.00000 0.00001 0.00001 0.00002 2.65862 R8 2.65919 0.00000 -0.00001 0.00000 -0.00001 2.65918 R9 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R10 2.06950 0.00000 0.00000 0.00000 0.00000 2.06950 R11 2.06975 0.00000 0.00000 0.00000 -0.00001 2.06975 R12 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R13 2.05542 0.00000 0.00000 0.00000 0.00000 2.05543 R14 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05979 0.00000 0.00000 0.00000 0.00000 2.05980 R18 2.06201 0.00000 0.00001 0.00000 0.00001 2.06202 R19 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R20 2.06014 0.00000 0.00000 0.00000 0.00000 2.06013 R21 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R22 2.06314 0.00000 0.00000 0.00000 -0.00001 2.06314 R23 2.06198 0.00000 -0.00001 0.00001 0.00000 2.06198 A1 1.84772 0.00000 0.00001 0.00000 0.00001 1.84772 A2 1.91441 0.00000 -0.00004 0.00001 -0.00003 1.91438 A3 1.91462 0.00001 0.00002 0.00006 0.00007 1.91469 A4 1.93097 0.00000 0.00000 -0.00001 -0.00001 1.93096 A5 1.93085 0.00000 0.00002 -0.00004 -0.00003 1.93082 A6 1.92386 0.00000 -0.00001 -0.00001 -0.00001 1.92385 A7 1.88343 0.00001 0.00005 0.00003 0.00008 1.88351 A8 2.03425 -0.00002 -0.00071 -0.00038 -0.00109 2.03316 A9 1.98629 0.00002 0.00103 0.00046 0.00149 1.98778 A10 1.97659 0.00000 -0.00001 0.00001 0.00000 1.97659 A11 1.87329 0.00000 -0.00002 0.00001 -0.00001 1.87328 A12 1.93686 0.00000 0.00000 -0.00001 -0.00001 1.93685 A13 1.94015 0.00000 -0.00001 -0.00001 -0.00002 1.94013 A14 1.90789 0.00000 0.00001 0.00001 0.00002 1.90790 A15 1.90485 0.00000 0.00001 -0.00001 0.00000 1.90485 A16 1.90030 0.00000 0.00001 0.00001 0.00002 1.90032 A17 1.93674 0.00000 -0.00001 0.00000 -0.00001 1.93673 A18 1.87258 0.00000 0.00000 0.00002 0.00002 1.87261 A19 1.94005 0.00000 0.00001 0.00000 0.00001 1.94006 A20 1.90866 0.00000 0.00000 -0.00001 -0.00001 1.90865 A21 1.90079 0.00000 0.00000 -0.00001 -0.00001 1.90079 A22 1.90450 0.00000 -0.00001 0.00001 0.00000 1.90450 A23 1.92244 0.00000 0.00000 -0.00001 0.00000 1.92244 A24 1.93419 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92237 0.00000 0.00000 0.00000 0.00000 1.92236 A26 1.89700 0.00000 0.00001 0.00001 0.00001 1.89701 A27 1.88994 0.00000 -0.00001 0.00000 0.00000 1.88994 A28 1.89703 0.00000 -0.00001 0.00000 -0.00001 1.89701 A29 1.94128 0.00000 0.00001 0.00003 0.00005 1.94133 A30 1.92356 0.00000 0.00001 -0.00003 -0.00002 1.92354 A31 1.92033 0.00000 -0.00001 -0.00002 -0.00003 1.92030 A32 1.88635 0.00000 0.00000 0.00001 0.00001 1.88636 A33 1.89595 0.00000 0.00000 0.00001 0.00001 1.89596 A34 1.89532 0.00000 -0.00001 0.00000 -0.00001 1.89531 A35 1.92015 0.00000 0.00001 -0.00001 0.00000 1.92015 A36 1.92349 0.00001 -0.00002 0.00005 0.00003 1.92351 A37 1.94133 0.00000 -0.00001 0.00000 -0.00002 1.94131 A38 1.89598 0.00000 0.00002 -0.00001 0.00001 1.89598 A39 1.89569 0.00000 -0.00001 0.00000 -0.00001 1.89568 A40 1.88619 0.00000 0.00001 -0.00002 -0.00001 1.88619 A41 3.09339 0.00000 -0.00032 -0.00026 -0.00058 3.09280 A42 3.07764 0.00001 0.00138 0.00037 0.00175 3.07939 D1 -3.14060 0.00000 0.00113 -0.00001 0.00112 -3.13948 D2 1.05873 0.00000 0.00114 0.00000 0.00114 1.05987 D3 -1.05678 0.00000 0.00116 -0.00004 0.00113 -1.05566 D4 1.04248 0.00000 0.00004 0.00006 0.00010 1.04258 D5 -3.14086 0.00000 0.00005 0.00007 0.00011 -3.14075 D6 -1.04104 0.00000 0.00004 0.00006 0.00010 -1.04094 D7 3.11540 0.00000 0.00000 0.00006 0.00006 3.11546 D8 -1.06795 0.00000 0.00001 0.00007 0.00008 -1.06787 D9 1.03188 0.00000 0.00000 0.00007 0.00007 1.03194 D10 -1.03062 0.00000 0.00000 0.00002 0.00002 -1.03059 D11 1.06922 0.00000 0.00001 0.00003 0.00004 1.06926 D12 -3.11414 0.00000 0.00000 0.00002 0.00003 -3.11411 D13 3.10339 0.00000 -0.00004 0.00001 -0.00003 3.10336 D14 -1.08796 0.00000 -0.00003 0.00003 0.00000 -1.08796 D15 1.00165 0.00000 -0.00005 0.00000 -0.00005 1.00160 D16 1.07139 0.00000 -0.00003 0.00002 -0.00001 1.07138 D17 -3.11996 0.00000 -0.00002 0.00003 0.00002 -3.11994 D18 -1.03035 0.00000 -0.00004 0.00000 -0.00003 -1.03038 D19 -1.06985 0.00000 -0.00005 0.00008 0.00003 -1.06982 D20 1.02198 0.00001 -0.00003 0.00010 0.00006 1.02205 D21 3.11159 0.00000 -0.00005 0.00007 0.00001 3.11161 D22 -0.99791 0.00000 -0.00010 0.00007 -0.00003 -0.99794 D23 1.09234 0.00000 -0.00008 0.00008 0.00000 1.09234 D24 -3.09922 0.00000 -0.00009 0.00008 -0.00001 -3.09923 D25 1.03414 0.00000 -0.00007 0.00007 0.00000 1.03415 D26 3.12440 0.00000 -0.00005 0.00008 0.00003 3.12443 D27 -1.06717 0.00000 -0.00006 0.00008 0.00002 -1.06714 D28 -3.10772 0.00000 -0.00006 0.00003 -0.00003 -3.10776 D29 -1.01747 0.00000 -0.00005 0.00004 -0.00001 -1.01748 D30 1.07415 0.00000 -0.00005 0.00004 -0.00001 1.07414 D31 -1.97549 0.00000 -0.00026 0.00037 0.00011 -1.97539 D32 1.93631 0.00000 -0.00055 0.00022 -0.00032 1.93598 D33 0.76904 -0.00001 -0.00014 -0.00036 -0.00051 0.76854 D34 2.85272 -0.00001 -0.00015 -0.00035 -0.00050 2.85222 D35 -1.31283 -0.00001 -0.00014 -0.00035 -0.00049 -1.31332 D36 3.12346 0.00000 0.00068 -0.00005 0.00063 3.12409 D37 -1.07605 0.00000 0.00068 -0.00004 0.00064 -1.07541 D38 1.04159 0.00000 0.00068 -0.00004 0.00065 1.04223 D39 -2.82426 -0.00001 0.00033 -0.00003 0.00030 -2.82396 D40 -0.74014 -0.00001 0.00032 -0.00004 0.00029 -0.73986 D41 1.34081 0.00000 0.00033 -0.00002 0.00031 1.34111 D42 1.08237 0.00000 0.00031 0.00004 0.00036 1.08273 D43 -3.11669 0.00000 0.00031 0.00004 0.00035 -3.11635 D44 -1.03574 0.00000 0.00031 0.00006 0.00037 -1.03538 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004878 0.000006 NO RMS Displacement 0.001443 0.000004 NO Predicted change in Energy=-3.619135D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550521 -0.005826 -0.011251 2 8 0 0.632672 0.003396 -1.097395 3 1 0 -0.261432 -0.017401 -0.731256 4 8 0 -1.949825 -0.011535 0.107442 5 6 0 -2.744706 -1.158068 -0.074076 6 1 0 -2.099023 -2.023721 0.055021 7 1 0 -3.552829 -1.195656 0.664053 8 1 0 -3.180750 -1.181909 -1.078516 9 6 0 -2.663099 1.190439 -0.055798 10 1 0 -3.462279 1.275948 0.687990 11 1 0 -1.956623 2.006447 0.078671 12 1 0 -3.101656 1.256976 -1.057178 13 6 0 2.936666 0.030735 -0.637659 14 1 0 3.051768 0.930263 -1.242415 15 1 0 3.709819 0.025356 0.131359 16 1 0 3.079897 -0.835897 -1.283048 17 6 0 1.363837 -1.281837 0.809976 18 1 0 2.082898 -1.333285 1.629099 19 1 0 0.359909 -1.311395 1.238038 20 1 0 1.496653 -2.157584 0.174437 21 6 0 1.323281 1.225536 0.866156 22 1 0 1.423454 2.132532 0.269519 23 1 0 0.320882 1.201086 1.298068 24 1 0 2.043642 1.265785 1.684733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422055 0.000000 3 H 1.949799 0.966392 0.000000 4 O 3.502363 2.849763 1.885237 0.000000 5 C 4.447537 3.715221 2.810633 1.406883 0.000000 6 H 4.170787 3.591578 2.832012 2.018390 1.087625 7 H 5.283551 4.696685 3.764103 2.069198 1.095130 8 H 4.990707 3.993432 3.162134 2.071581 1.095264 9 C 4.380368 3.654600 2.771845 1.407178 2.349995 10 H 5.221116 4.644956 3.732617 2.069339 2.649544 11 H 4.044427 3.478476 2.761451 2.018198 3.264745 12 H 4.932685 3.939326 3.130037 2.071756 2.631794 13 C 1.521552 2.349573 3.199829 4.943153 5.831712 14 H 2.155405 2.594636 3.483769 5.265456 6.270985 15 H 2.164227 3.313481 4.064083 5.659815 6.565333 16 H 2.155337 2.593798 3.484091 5.283100 5.957467 17 C 1.528878 2.413398 2.572099 3.617676 4.204402 18 H 2.176309 3.365063 3.577529 4.508361 5.122233 19 H 2.163975 2.693942 2.436925 2.881450 3.373987 20 H 2.160426 2.652141 2.914022 4.060569 4.364621 21 C 1.528964 2.413731 2.570589 3.580393 4.807714 22 H 2.160453 2.650851 2.909055 4.000288 5.321622 23 H 2.164017 2.696279 2.437613 2.836222 4.104414 24 H 2.176356 3.365219 3.577280 4.479640 5.647721 6 7 8 9 10 6 H 0.000000 7 H 1.780495 0.000000 8 H 1.778676 1.781903 0.000000 9 C 3.265162 2.646367 2.634758 0.000000 10 H 3.625869 2.473378 3.039878 1.095090 0.000000 11 H 4.032752 3.625467 3.605992 1.087684 1.780982 12 H 3.606276 3.030115 2.440260 1.095227 1.782139 13 C 5.482587 6.731422 6.252011 5.748116 6.652398 14 H 6.077830 7.195475 6.582736 5.842555 6.802850 15 H 6.160130 7.383813 7.099383 6.481244 7.301562 16 H 5.479286 6.921972 6.273537 6.212422 7.151570 17 C 3.621015 4.919586 4.922364 4.803949 5.463382 18 H 4.521382 5.719413 5.921157 5.633165 6.200224 19 H 2.820157 3.956308 4.233138 4.131799 4.648227 20 H 3.600148 5.163555 4.939629 5.344698 6.053419 21 C 4.788295 5.447886 5.464781 4.091754 4.789140 22 H 5.452366 5.999657 5.831073 4.206338 4.977875 23 H 4.219062 4.599129 4.856773 3.276768 3.832767 24 H 5.535204 6.198465 6.396954 5.018818 5.595424 11 12 13 14 15 11 H 0.000000 12 H 1.778470 0.000000 13 C 5.325490 6.175839 0.000000 14 H 5.290314 6.164874 1.090014 0.000000 15 H 6.003005 7.023226 1.090497 1.771764 0.000000 16 H 5.941358 6.530140 1.089997 1.766851 1.771752 17 C 4.730018 5.465570 2.508442 3.457572 2.770001 18 H 5.465836 6.387890 2.779867 3.782586 2.595381 19 H 4.209338 4.883336 3.458212 4.292294 3.772736 20 H 5.410493 5.858373 2.742604 3.736395 3.108888 21 C 3.462329 4.824962 2.508390 2.742431 2.770546 22 H 3.387807 4.796180 2.744146 2.526421 3.112354 23 H 2.706024 4.155006 3.458192 3.739671 3.772062 24 H 4.373801 5.830286 2.777831 3.114015 2.593797 16 17 18 19 20 16 H 0.000000 17 C 2.743077 0.000000 18 H 3.118013 1.091173 0.000000 19 H 3.739025 1.091780 1.766947 0.000000 20 H 2.525427 1.090175 1.771777 1.771854 0.000000 21 C 3.457497 2.508330 2.776088 2.739051 3.457460 22 H 3.737090 3.457393 3.780901 3.732264 4.291794 23 H 4.292276 2.736951 3.104403 2.513502 3.731708 24 H 3.781351 2.778078 2.599962 3.110684 3.781487 21 22 23 24 21 C 0.000000 22 H 1.090254 0.000000 23 H 1.091764 1.772334 0.000000 24 H 1.091151 1.771642 1.766804 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550286 0.004813 -0.011102 2 8 0 -0.632340 0.003247 -1.097202 3 1 0 0.261723 0.022058 -0.730854 4 8 0 1.950047 0.011466 0.107936 5 6 0 2.744376 1.159570 -0.065905 6 1 0 2.098253 2.024029 0.068873 7 1 0 3.552417 1.192663 0.672528 8 1 0 3.180494 1.190287 -1.070126 9 6 0 2.663930 -1.189046 -0.063208 10 1 0 3.463089 -1.279090 0.680067 11 1 0 1.957847 -2.006277 0.065784 12 1 0 3.102605 -1.248724 -1.064968 13 6 0 -2.936359 -0.028279 -0.637861 14 1 0 -3.050964 -0.923834 -1.248579 15 1 0 -3.709581 -0.028382 0.131108 16 1 0 -3.079965 0.842543 -1.277501 17 6 0 -1.364304 1.275442 0.818585 18 1 0 -2.083460 1.321101 1.637968 19 1 0 -0.360427 1.302658 1.246922 20 1 0 -1.497499 2.155318 0.188856 21 6 0 -1.322510 -1.232227 0.858140 22 1 0 -1.422183 -2.135297 0.255494 23 1 0 -0.320160 -1.210147 1.290294 24 1 0 -2.042921 -1.278261 1.676369 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1648833 0.8796589 0.8151677 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.1061555811 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0919295913 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000408 0.000024 -0.000114 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256531 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012925 -0.000002116 -0.000004562 2 8 0.000004868 0.000011643 0.000006438 3 1 0.000019085 -0.000023144 -0.000004021 4 8 -0.000017901 0.000023153 0.000008617 5 6 0.000007414 -0.000004643 -0.000001735 6 1 0.000001665 -0.000000469 -0.000007387 7 1 0.000003363 -0.000002528 0.000002583 8 1 -0.000004069 0.000002019 0.000000679 9 6 -0.000001561 -0.000004951 -0.000003813 10 1 -0.000002140 -0.000000174 -0.000001187 11 1 -0.000001710 0.000000330 0.000003396 12 1 0.000000895 0.000000651 -0.000000740 13 6 0.000001700 0.000000274 -0.000001308 14 1 0.000000453 0.000000655 0.000000475 15 1 -0.000001003 0.000000041 0.000000507 16 1 0.000000293 0.000000493 -0.000000130 17 6 0.000000613 0.000000200 0.000004140 18 1 -0.000000709 -0.000000662 -0.000000685 19 1 -0.000000661 0.000000495 -0.000000824 20 1 0.000000494 -0.000000219 -0.000001039 21 6 0.000002141 -0.000003501 -0.000005243 22 1 -0.000001469 -0.000000311 0.000001211 23 1 0.000001176 0.000003152 0.000002575 24 1 -0.000000011 -0.000000387 0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023153 RMS 0.000005992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017449 RMS 0.000003722 Search for a local minimum. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.97D-08 DEPred=-3.62D-08 R= 8.21D-01 Trust test= 8.21D-01 RLast= 3.73D-03 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00231 0.00293 0.00383 0.00386 0.00485 Eigenvalues --- 0.01400 0.01517 0.01591 0.01818 0.02163 Eigenvalues --- 0.03626 0.04725 0.05571 0.05584 0.05666 Eigenvalues --- 0.05677 0.05729 0.05774 0.06231 0.06793 Eigenvalues --- 0.06870 0.07726 0.07756 0.08130 0.08138 Eigenvalues --- 0.15754 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16018 0.16026 0.16095 0.16168 Eigenvalues --- 0.16281 0.16753 0.20085 0.20266 0.29534 Eigenvalues --- 0.29615 0.31223 0.34211 0.34217 0.34229 Eigenvalues --- 0.34238 0.34629 0.34641 0.34689 0.34719 Eigenvalues --- 0.34795 0.34797 0.34812 0.34827 0.34927 Eigenvalues --- 0.35092 0.35100 0.44383 0.44480 0.47339 Eigenvalues --- 0.54322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.76134420D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.03985 -1.18133 -0.50175 1.01949 -0.37626 Iteration 1 RMS(Cart)= 0.00168559 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68730 -0.00001 -0.00004 -0.00001 -0.00005 2.68725 R2 2.87532 0.00000 0.00000 0.00001 0.00001 2.87533 R3 2.88916 0.00000 0.00002 0.00000 0.00002 2.88918 R4 2.88932 0.00000 -0.00001 0.00000 -0.00001 2.88932 R5 1.82622 0.00000 -0.00002 0.00003 0.00001 1.82623 R6 3.56258 0.00001 -0.00032 0.00006 -0.00026 3.56233 R7 2.65862 0.00000 0.00002 0.00000 0.00002 2.65864 R8 2.65918 0.00000 -0.00001 -0.00001 -0.00002 2.65916 R9 2.05531 0.00000 0.00000 0.00000 0.00000 2.05531 R10 2.06950 0.00000 0.00000 0.00000 0.00000 2.06949 R11 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R12 2.06942 0.00000 0.00000 0.00000 0.00000 2.06942 R13 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 R14 2.06968 0.00000 0.00000 0.00000 0.00000 2.06968 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05980 0.00000 0.00000 0.00000 0.00000 2.05980 R18 2.06202 0.00000 0.00000 0.00000 0.00000 2.06202 R19 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R20 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R21 2.06028 0.00000 0.00000 0.00000 0.00000 2.06028 R22 2.06314 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A1 1.84772 0.00000 0.00000 0.00001 0.00000 1.84772 A2 1.91438 0.00000 -0.00002 0.00001 -0.00001 1.91437 A3 1.91469 0.00000 0.00005 -0.00002 0.00003 1.91472 A4 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A5 1.93082 0.00000 -0.00004 0.00001 -0.00002 1.93080 A6 1.92385 0.00000 0.00001 -0.00001 0.00000 1.92385 A7 1.88351 0.00000 0.00006 -0.00002 0.00004 1.88355 A8 2.03316 -0.00002 -0.00076 -0.00038 -0.00114 2.03202 A9 1.98778 0.00002 0.00101 0.00046 0.00146 1.98925 A10 1.97659 0.00000 0.00000 0.00000 0.00000 1.97660 A11 1.87328 0.00000 -0.00001 -0.00001 -0.00002 1.87326 A12 1.93685 0.00000 0.00000 0.00000 0.00000 1.93685 A13 1.94013 0.00000 -0.00001 0.00000 -0.00001 1.94012 A14 1.90790 0.00000 0.00002 0.00000 0.00002 1.90792 A15 1.90485 0.00000 -0.00001 0.00000 -0.00001 1.90484 A16 1.90032 0.00000 0.00001 0.00000 0.00002 1.90034 A17 1.93673 0.00000 0.00000 0.00000 0.00000 1.93673 A18 1.87261 0.00000 0.00001 0.00000 0.00002 1.87262 A19 1.94006 0.00000 0.00000 0.00000 0.00001 1.94006 A20 1.90865 0.00000 -0.00002 -0.00001 -0.00002 1.90863 A21 1.90079 0.00000 -0.00001 -0.00001 -0.00001 1.90078 A22 1.90450 0.00000 0.00001 0.00000 0.00001 1.90451 A23 1.92244 0.00000 0.00000 0.00001 0.00000 1.92244 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93419 A25 1.92236 0.00000 0.00000 0.00000 0.00000 1.92236 A26 1.89701 0.00000 0.00001 0.00000 0.00001 1.89702 A27 1.88994 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89701 0.00000 -0.00001 0.00000 -0.00001 1.89701 A29 1.94133 0.00000 0.00004 -0.00001 0.00003 1.94136 A30 1.92354 0.00000 -0.00003 0.00001 -0.00002 1.92353 A31 1.92030 0.00000 -0.00001 -0.00001 -0.00002 1.92028 A32 1.88636 0.00000 0.00001 0.00000 0.00000 1.88636 A33 1.89596 0.00000 0.00001 0.00000 0.00000 1.89597 A34 1.89531 0.00000 -0.00001 0.00001 0.00000 1.89531 A35 1.92015 0.00000 0.00001 0.00000 0.00001 1.92016 A36 1.92351 0.00001 0.00006 -0.00001 0.00005 1.92356 A37 1.94131 0.00000 -0.00003 0.00001 -0.00002 1.94129 A38 1.89598 0.00000 -0.00001 -0.00001 -0.00002 1.89597 A39 1.89568 0.00000 -0.00001 0.00000 0.00000 1.89567 A40 1.88619 0.00000 -0.00002 0.00001 -0.00001 1.88617 A41 3.09280 0.00000 -0.00029 -0.00016 -0.00045 3.09235 A42 3.07939 0.00000 0.00118 0.00035 0.00153 3.08092 D1 -3.13948 0.00000 0.00050 -0.00005 0.00045 -3.13904 D2 1.05987 -0.00001 0.00051 -0.00006 0.00045 1.06032 D3 -1.05566 -0.00001 0.00048 -0.00004 0.00044 -1.05522 D4 1.04258 0.00000 0.00010 0.00000 0.00009 1.04267 D5 -3.14075 0.00000 0.00011 0.00000 0.00011 -3.14064 D6 -1.04094 0.00000 0.00010 0.00000 0.00010 -1.04084 D7 3.11546 0.00000 0.00007 0.00001 0.00008 3.11554 D8 -1.06787 0.00000 0.00008 0.00001 0.00009 -1.06778 D9 1.03194 0.00000 0.00007 0.00001 0.00008 1.03203 D10 -1.03059 0.00000 0.00006 0.00001 0.00006 -1.03053 D11 1.06926 0.00000 0.00007 0.00001 0.00008 1.06934 D12 -3.11411 0.00000 0.00006 0.00001 0.00007 -3.11405 D13 3.10336 0.00000 -0.00001 -0.00001 -0.00001 3.10335 D14 -1.08796 0.00000 0.00001 -0.00001 0.00000 -1.08796 D15 1.00160 0.00000 -0.00003 0.00001 -0.00003 1.00158 D16 1.07138 0.00000 0.00001 -0.00002 -0.00001 1.07137 D17 -3.11994 0.00000 0.00003 -0.00002 0.00000 -3.11994 D18 -1.03038 0.00000 -0.00001 -0.00001 -0.00002 -1.03040 D19 -1.06982 0.00000 0.00005 -0.00003 0.00002 -1.06980 D20 1.02205 0.00000 0.00006 -0.00003 0.00003 1.02208 D21 3.11161 0.00000 0.00002 -0.00002 0.00001 3.11162 D22 -0.99794 0.00000 0.00003 -0.00003 0.00000 -0.99794 D23 1.09234 0.00000 0.00007 -0.00005 0.00002 1.09236 D24 -3.09923 0.00000 0.00006 -0.00004 0.00002 -3.09921 D25 1.03415 0.00000 0.00004 -0.00003 0.00001 1.03416 D26 3.12443 0.00000 0.00007 -0.00004 0.00003 3.12446 D27 -1.06714 0.00000 0.00006 -0.00003 0.00003 -1.06711 D28 -3.10776 0.00000 0.00002 -0.00003 0.00000 -3.10776 D29 -1.01748 0.00000 0.00006 -0.00004 0.00001 -1.01747 D30 1.07414 0.00000 0.00005 -0.00003 0.00001 1.07415 D31 -1.97539 0.00000 0.00026 0.00017 0.00043 -1.97496 D32 1.93598 0.00000 0.00003 0.00006 0.00009 1.93607 D33 0.76854 -0.00001 -0.00050 -0.00043 -0.00093 0.76761 D34 2.85222 -0.00001 -0.00049 -0.00043 -0.00092 2.85130 D35 -1.31332 -0.00001 -0.00048 -0.00042 -0.00090 -1.31423 D36 3.12409 0.00000 0.00024 -0.00012 0.00012 3.12421 D37 -1.07541 0.00000 0.00025 -0.00012 0.00013 -1.07528 D38 1.04223 0.00000 0.00026 -0.00012 0.00014 1.04238 D39 -2.82396 -0.00001 0.00011 -0.00009 0.00002 -2.82395 D40 -0.73986 -0.00001 0.00010 -0.00010 0.00000 -0.73985 D41 1.34111 -0.00001 0.00012 -0.00009 0.00003 1.34114 D42 1.08273 0.00000 0.00020 -0.00001 0.00018 1.08291 D43 -3.11635 0.00000 0.00018 -0.00002 0.00017 -3.11618 D44 -1.03538 0.00000 0.00020 -0.00001 0.00019 -1.03518 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005696 0.000006 NO RMS Displacement 0.001686 0.000004 NO Predicted change in Energy=-1.827125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550603 -0.005816 -0.011165 2 8 0 0.632646 0.003603 -1.097183 3 1 0 -0.261456 -0.015997 -0.730954 4 8 0 -1.949966 -0.010601 0.107206 5 6 0 -2.743223 -1.158126 -0.075218 6 1 0 -2.096291 -2.022949 0.053191 7 1 0 -3.551290 -1.197443 0.662879 8 1 0 -3.179215 -1.181794 -1.079683 9 6 0 -2.664977 1.190482 -0.054924 10 1 0 -3.464084 1.274290 0.689137 11 1 0 -1.959637 2.007395 0.080002 12 1 0 -3.103900 1.257170 -1.056134 13 6 0 2.936703 0.029503 -0.637754 14 1 0 3.052407 0.928743 -1.242823 15 1 0 3.709944 0.023789 0.131173 16 1 0 3.079209 -0.837450 -1.282876 17 6 0 1.363102 -1.281368 0.810606 18 1 0 2.082215 -1.333030 1.629669 19 1 0 0.359197 -1.310020 1.238787 20 1 0 1.495197 -2.157456 0.175386 21 6 0 1.324388 1.226059 0.865778 22 1 0 1.425140 2.132747 0.268771 23 1 0 0.322050 1.202557 1.297881 24 1 0 2.044916 1.266096 1.684221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422030 0.000000 3 H 1.949810 0.966399 0.000000 4 O 3.502573 2.849674 1.885102 0.000000 5 C 4.446218 3.713559 2.809558 1.406893 0.000000 6 H 4.168070 3.588506 2.830081 2.018384 1.087625 7 H 5.282388 4.695280 3.763189 2.069204 1.095128 8 H 4.989572 3.991961 3.161330 2.071582 1.095263 9 C 4.382254 3.656405 2.772998 1.407169 2.349999 10 H 5.222660 4.646373 3.733407 2.069333 2.649627 11 H 4.047606 3.481505 2.763257 2.018203 3.264755 12 H 4.934723 3.941432 3.131482 2.071754 2.631718 13 C 1.521557 2.349558 3.199840 4.943289 5.829962 14 H 2.155411 2.594674 3.483709 5.265803 6.269581 15 H 2.164229 3.313461 4.064094 5.660065 6.563755 16 H 2.155342 2.593746 3.484170 5.282860 5.954996 17 C 1.528887 2.413374 2.572306 3.617463 4.202591 18 H 2.176338 3.365050 3.577697 4.508348 5.120750 19 H 2.163972 2.693907 2.437126 2.881180 3.372637 20 H 2.160422 2.652094 2.914297 4.059900 4.361842 21 C 1.528960 2.413736 2.570440 3.581363 4.807834 22 H 2.160453 2.650873 2.908807 4.001423 5.321975 23 H 2.164050 2.696348 2.437525 2.837520 4.105377 24 H 2.176336 3.365204 3.577176 4.480627 5.647898 6 7 8 9 10 6 H 0.000000 7 H 1.780507 0.000000 8 H 1.778670 1.781911 0.000000 9 C 3.265154 2.646314 2.634818 0.000000 10 H 3.625889 2.473409 3.040102 1.095091 0.000000 11 H 4.032750 3.625478 3.605991 1.087684 1.780969 12 H 3.606252 3.029899 2.440240 1.095227 1.782133 13 C 5.479141 6.729866 6.250359 5.750337 6.654338 14 H 6.074638 7.194524 6.581344 5.845347 6.805625 15 H 6.156913 7.382387 7.097894 6.483472 7.303544 16 H 5.475060 6.919470 6.271182 6.214180 7.152829 17 C 3.618152 4.917328 4.920950 4.804644 5.463320 18 H 4.518981 5.717469 5.919975 5.633986 6.200335 19 H 2.818391 3.954270 4.232269 4.131806 4.647392 20 H 3.596083 5.160069 4.937331 5.344977 6.052709 21 C 4.787213 5.448557 5.464890 4.094385 4.791972 22 H 5.451308 6.000862 5.831346 4.209714 4.981784 23 H 4.219185 4.600651 4.857653 3.279109 3.835430 24 H 5.534228 6.199168 6.397099 5.021298 5.598155 11 12 13 14 15 11 H 0.000000 12 H 1.778477 0.000000 13 C 5.329294 6.178275 0.000000 14 H 5.294709 6.167887 1.090013 0.000000 15 H 6.006784 7.025624 1.090497 1.771768 0.000000 16 H 5.944791 6.532202 1.089998 1.766850 1.771749 17 C 4.731843 5.466534 2.508455 3.457587 2.769969 18 H 5.467768 6.388933 2.779902 3.782605 2.595371 19 H 4.210109 4.883663 3.458217 4.292299 3.772713 20 H 5.412113 5.859010 2.742612 3.736421 3.108840 21 C 3.465942 4.827468 2.508369 2.742380 2.770555 22 H 3.392353 4.799397 2.744130 2.526369 3.112389 23 H 2.708706 4.157102 3.458201 3.739653 3.772072 24 H 4.377155 5.832661 2.777771 3.113909 2.593762 16 17 18 19 20 16 H 0.000000 17 C 2.743128 0.000000 18 H 3.118095 1.091173 0.000000 19 H 3.739060 1.091781 1.766950 0.000000 20 H 2.525477 1.090176 1.771781 1.771854 0.000000 21 C 3.457482 2.508333 2.776107 2.739056 3.457455 22 H 3.737060 3.457400 3.780927 3.732266 4.291791 23 H 4.292302 2.736990 3.104428 2.513547 3.731750 24 H 3.781313 2.778065 2.599967 3.110697 3.781465 21 22 23 24 21 C 0.000000 22 H 1.090253 0.000000 23 H 1.091764 1.772323 0.000000 24 H 1.091151 1.771639 1.766795 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550378 0.004591 -0.011103 2 8 0 -0.632257 0.003914 -1.097023 3 1 0 0.261778 0.021410 -0.730523 4 8 0 1.950170 0.010946 0.107828 5 6 0 2.742647 1.160355 -0.065913 6 1 0 2.095090 2.023743 0.068843 7 1 0 3.550579 1.194732 0.672578 8 1 0 3.178769 1.191818 -1.070109 9 6 0 2.666046 -1.188394 -0.063145 10 1 0 3.465104 -1.277187 0.680390 11 1 0 1.961260 -2.006784 0.065579 12 1 0 3.105162 -1.247305 -1.064759 13 6 0 -2.936362 -0.027024 -0.638147 14 1 0 -3.051346 -0.921808 -1.249923 15 1 0 -3.709718 -0.027587 0.130684 16 1 0 -3.079382 0.844614 -1.276808 17 6 0 -1.363892 1.274111 0.820184 18 1 0 -2.083161 1.319161 1.639502 19 1 0 -0.360069 1.300273 1.248719 20 1 0 -1.496509 2.154819 0.191496 21 6 0 -1.323427 -1.233630 0.856664 22 1 0 -1.423455 -2.135911 0.252897 23 1 0 -0.321168 -1.212649 1.289081 24 1 0 -2.044046 -1.280274 1.674676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1647988 0.8795716 0.8150875 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0978293301 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0836051373 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000421 0.000020 -0.000083 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256564 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006209 -0.000006441 0.000003704 2 8 -0.000005178 0.000018551 -0.000000491 3 1 0.000022049 -0.000025542 -0.000007234 4 8 -0.000020816 0.000021735 0.000010874 5 6 0.000009122 -0.000003045 -0.000000824 6 1 0.000001613 -0.000000713 -0.000007640 7 1 0.000003353 -0.000003278 0.000003147 8 1 -0.000004976 0.000002486 0.000001053 9 6 0.000000860 -0.000005356 -0.000004998 10 1 -0.000002891 -0.000000669 -0.000001778 11 1 -0.000001815 0.000000381 0.000003851 12 1 0.000001925 0.000001192 -0.000001115 13 6 0.000001711 -0.000002716 -0.000000767 14 1 0.000000245 0.000000685 0.000000710 15 1 -0.000000385 0.000000750 0.000000545 16 1 -0.000000311 0.000000495 0.000000357 17 6 -0.000001131 0.000001872 0.000001742 18 1 -0.000000324 -0.000000122 -0.000000777 19 1 0.000000416 0.000000375 0.000000044 20 1 0.000001020 -0.000000838 -0.000000508 21 6 0.000004717 -0.000000297 -0.000004056 22 1 -0.000001719 -0.000000714 0.000000943 23 1 -0.000000799 0.000001135 0.000001018 24 1 -0.000000477 0.000000075 0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025542 RMS 0.000006524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015730 RMS 0.000003481 Search for a local minimum. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.31D-08 DEPred=-1.83D-08 R= 1.81D+00 Trust test= 1.81D+00 RLast= 3.10D-03 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00143 0.00247 0.00382 0.00385 0.00484 Eigenvalues --- 0.01313 0.01509 0.01543 0.01858 0.02051 Eigenvalues --- 0.03159 0.04767 0.04945 0.05576 0.05593 Eigenvalues --- 0.05668 0.05713 0.05771 0.05775 0.06476 Eigenvalues --- 0.06947 0.07725 0.07753 0.08129 0.08133 Eigenvalues --- 0.15941 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16020 0.16060 0.16129 0.16143 Eigenvalues --- 0.16402 0.17159 0.19776 0.20258 0.29552 Eigenvalues --- 0.29611 0.31158 0.34211 0.34217 0.34229 Eigenvalues --- 0.34237 0.34635 0.34656 0.34681 0.34728 Eigenvalues --- 0.34793 0.34797 0.34812 0.34830 0.34919 Eigenvalues --- 0.35092 0.35101 0.44354 0.44479 0.46622 Eigenvalues --- 0.54452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.00197683D-08. DidBck=F Rises=F RFO-DIIS coefs: 6.23353 -6.00936 -0.32544 1.27289 -0.17161 Iteration 1 RMS(Cart)= 0.00790395 RMS(Int)= 0.00001618 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68725 0.00000 -0.00020 0.00007 -0.00013 2.68712 R2 2.87533 0.00000 0.00006 -0.00004 0.00003 2.87535 R3 2.88918 0.00000 0.00006 -0.00001 0.00005 2.88923 R4 2.88932 0.00000 -0.00005 0.00004 -0.00002 2.88930 R5 1.82623 -0.00001 -0.00002 0.00002 0.00000 1.82623 R6 3.56233 0.00001 -0.00013 0.00010 -0.00003 3.56230 R7 2.65864 0.00000 0.00006 0.00000 0.00006 2.65870 R8 2.65916 0.00000 -0.00006 -0.00002 -0.00008 2.65908 R9 2.05531 0.00000 0.00001 0.00000 0.00001 2.05532 R10 2.06949 0.00000 -0.00001 0.00000 -0.00001 2.06948 R11 2.06975 0.00000 0.00000 0.00000 -0.00001 2.06974 R12 2.06942 0.00000 0.00001 0.00000 0.00001 2.06944 R13 2.05542 0.00000 -0.00001 0.00000 -0.00001 2.05542 R14 2.06968 0.00000 0.00001 0.00000 0.00001 2.06969 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06074 0.00000 -0.00001 0.00000 -0.00001 2.06073 R17 2.05980 0.00000 0.00001 0.00000 0.00001 2.05980 R18 2.06202 0.00000 -0.00001 0.00000 -0.00001 2.06201 R19 2.06317 0.00000 0.00001 -0.00001 0.00000 2.06317 R20 2.06013 0.00000 0.00001 0.00001 0.00002 2.06015 R21 2.06028 0.00000 -0.00001 0.00000 -0.00001 2.06027 R22 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R23 2.06198 0.00000 0.00002 -0.00001 0.00001 2.06199 A1 1.84772 0.00000 0.00002 -0.00002 -0.00001 1.84772 A2 1.91437 0.00000 0.00001 0.00003 0.00004 1.91440 A3 1.91472 0.00000 0.00012 -0.00003 0.00008 1.91480 A4 1.93096 0.00000 0.00000 -0.00004 -0.00004 1.93092 A5 1.93080 0.00000 -0.00012 0.00004 -0.00008 1.93072 A6 1.92385 0.00000 -0.00002 0.00003 0.00001 1.92386 A7 1.88355 0.00000 0.00012 0.00003 0.00015 1.88370 A8 2.03202 -0.00002 -0.00429 -0.00066 -0.00496 2.02706 A9 1.98925 0.00001 0.00532 0.00081 0.00614 1.99538 A10 1.97660 0.00000 0.00003 0.00002 0.00005 1.97665 A11 1.87326 0.00000 -0.00007 0.00000 -0.00007 1.87319 A12 1.93685 0.00000 0.00000 0.00001 0.00000 1.93685 A13 1.94012 0.00000 -0.00002 0.00000 -0.00003 1.94010 A14 1.90792 0.00000 0.00009 0.00000 0.00008 1.90801 A15 1.90484 0.00000 -0.00005 0.00000 -0.00005 1.90480 A16 1.90034 0.00000 0.00006 0.00000 0.00006 1.90039 A17 1.93673 0.00000 0.00002 0.00001 0.00002 1.93675 A18 1.87262 0.00000 0.00007 0.00002 0.00009 1.87271 A19 1.94006 0.00000 0.00002 -0.00001 0.00001 1.94007 A20 1.90863 0.00000 -0.00010 0.00000 -0.00010 1.90853 A21 1.90078 0.00000 -0.00006 0.00000 -0.00006 1.90071 A22 1.90451 0.00000 0.00006 -0.00001 0.00005 1.90455 A23 1.92244 0.00000 0.00001 0.00000 0.00001 1.92245 A24 1.93419 0.00000 0.00000 0.00000 -0.00001 1.93419 A25 1.92236 0.00000 -0.00001 -0.00001 -0.00002 1.92235 A26 1.89702 0.00000 0.00002 -0.00001 0.00002 1.89704 A27 1.88993 0.00000 -0.00001 0.00001 0.00000 1.88993 A28 1.89701 0.00000 -0.00001 0.00001 0.00000 1.89701 A29 1.94136 0.00000 0.00011 -0.00005 0.00005 1.94141 A30 1.92353 0.00000 -0.00007 0.00004 -0.00004 1.92349 A31 1.92028 0.00000 -0.00007 0.00004 -0.00003 1.92025 A32 1.88636 0.00000 0.00001 -0.00002 -0.00001 1.88636 A33 1.89597 0.00000 0.00001 -0.00002 -0.00001 1.89596 A34 1.89531 0.00000 0.00001 0.00002 0.00003 1.89534 A35 1.92016 0.00000 0.00000 0.00002 0.00002 1.92018 A36 1.92356 0.00000 0.00024 -0.00011 0.00013 1.92369 A37 1.94129 0.00000 -0.00007 0.00004 -0.00003 1.94126 A38 1.89597 0.00000 -0.00010 0.00001 -0.00009 1.89587 A39 1.89567 0.00000 0.00000 0.00002 0.00001 1.89569 A40 1.88617 0.00000 -0.00008 0.00003 -0.00005 1.88612 A41 3.09235 0.00000 -0.00163 -0.00067 -0.00230 3.09005 A42 3.08092 0.00000 0.00471 0.00091 0.00562 3.08654 D1 -3.13904 -0.00001 0.00025 -0.00007 0.00018 -3.13886 D2 1.06032 -0.00001 0.00023 -0.00002 0.00021 1.06053 D3 -1.05522 -0.00001 0.00018 -0.00005 0.00012 -1.05510 D4 1.04267 0.00000 0.00036 -0.00016 0.00020 1.04287 D5 -3.14064 0.00000 0.00039 -0.00017 0.00022 -3.14042 D6 -1.04084 0.00000 0.00037 -0.00016 0.00021 -1.04064 D7 3.11554 0.00000 0.00038 -0.00016 0.00022 3.11576 D8 -1.06778 0.00000 0.00041 -0.00017 0.00024 -1.06754 D9 1.03203 0.00000 0.00039 -0.00016 0.00023 1.03225 D10 -1.03053 0.00000 0.00027 -0.00013 0.00014 -1.03038 D11 1.06934 0.00000 0.00031 -0.00014 0.00017 1.06951 D12 -3.11405 0.00000 0.00029 -0.00013 0.00015 -3.11389 D13 3.10335 0.00000 0.00000 -0.00019 -0.00018 3.10317 D14 -1.08796 0.00000 0.00004 -0.00022 -0.00018 -1.08814 D15 1.00158 0.00000 -0.00004 -0.00015 -0.00019 1.00139 D16 1.07137 0.00000 -0.00003 -0.00015 -0.00018 1.07119 D17 -3.11994 0.00000 0.00001 -0.00018 -0.00018 -3.12012 D18 -1.03040 0.00000 -0.00007 -0.00011 -0.00018 -1.03058 D19 -1.06980 0.00000 0.00014 -0.00019 -0.00005 -1.06985 D20 1.02208 0.00000 0.00017 -0.00022 -0.00005 1.02203 D21 3.11162 0.00000 0.00010 -0.00015 -0.00005 3.11156 D22 -0.99794 0.00000 0.00012 -0.00008 0.00004 -0.99790 D23 1.09236 0.00000 0.00015 -0.00013 0.00002 1.09238 D24 -3.09921 0.00000 0.00017 -0.00014 0.00003 -3.09918 D25 1.03416 0.00000 0.00014 -0.00010 0.00003 1.03420 D26 3.12446 0.00000 0.00017 -0.00015 0.00001 3.12447 D27 -1.06711 0.00000 0.00019 -0.00016 0.00002 -1.06709 D28 -3.10776 0.00000 0.00005 -0.00011 -0.00006 -3.10783 D29 -1.01747 0.00000 0.00008 -0.00016 -0.00009 -1.01755 D30 1.07415 0.00000 0.00010 -0.00017 -0.00008 1.07407 D31 -1.97496 0.00000 0.00242 0.00073 0.00314 -1.97181 D32 1.93607 0.00000 0.00123 0.00046 0.00170 1.93777 D33 0.76761 -0.00001 -0.00424 -0.00082 -0.00506 0.76255 D34 2.85130 -0.00001 -0.00418 -0.00082 -0.00500 2.84630 D35 -1.31423 -0.00001 -0.00412 -0.00082 -0.00494 -1.31917 D36 3.12421 0.00000 -0.00059 -0.00026 -0.00085 3.12336 D37 -1.07528 0.00000 -0.00053 -0.00026 -0.00079 -1.07607 D38 1.04238 0.00000 -0.00047 -0.00026 -0.00074 1.04164 D39 -2.82395 -0.00001 -0.00049 -0.00031 -0.00079 -2.82474 D40 -0.73985 -0.00001 -0.00056 -0.00030 -0.00085 -0.74070 D41 1.34114 -0.00001 -0.00043 -0.00030 -0.00073 1.34041 D42 1.08291 0.00000 0.00033 -0.00018 0.00014 1.08306 D43 -3.11618 0.00000 0.00026 -0.00017 0.00009 -3.11609 D44 -1.03518 0.00000 0.00038 -0.00018 0.00020 -1.03498 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.026205 0.000006 NO RMS Displacement 0.007905 0.000004 NO Predicted change in Energy=-3.313010D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550940 -0.005262 -0.010968 2 8 0 0.632901 0.006104 -1.096807 3 1 0 -0.261270 -0.009280 -0.730542 4 8 0 -1.950430 -0.006603 0.106288 5 6 0 -2.736152 -1.158780 -0.079624 6 1 0 -2.083142 -2.019652 0.044536 7 1 0 -3.542980 -1.206454 0.659329 8 1 0 -3.173210 -1.181484 -1.083644 9 6 0 -2.673455 1.190238 -0.051218 10 1 0 -3.472542 1.266260 0.693712 11 1 0 -1.973504 2.011387 0.086008 12 1 0 -3.113629 1.257412 -1.051851 13 6 0 2.937078 0.023689 -0.637832 14 1 0 3.056276 0.921651 -1.244119 15 1 0 3.710411 0.015890 0.130981 16 1 0 3.075997 -0.844686 -1.281826 17 6 0 1.358650 -1.278856 0.812782 18 1 0 2.077796 -1.332196 1.631704 19 1 0 0.354772 -1.302854 1.241311 20 1 0 1.487069 -2.156395 0.178799 21 6 0 1.329829 1.228808 0.864172 22 1 0 1.434041 2.134199 0.265803 23 1 0 0.327523 1.210075 1.296586 24 1 0 2.050706 1.267176 1.682393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421961 0.000000 3 H 1.949849 0.966400 0.000000 4 O 3.503333 2.849772 1.885087 0.000000 5 C 4.440099 3.707039 2.805368 1.406924 0.000000 6 H 4.155406 3.575366 2.821623 2.018364 1.087630 7 H 5.276380 4.689595 3.759600 2.069230 1.095123 8 H 4.985151 3.987107 3.158819 2.071588 1.095259 9 C 4.390485 3.664345 2.778302 1.407126 2.350027 10 H 5.229600 4.652807 3.737348 2.069317 2.649743 11 H 4.061771 3.494790 2.771568 2.018223 3.264816 12 H 4.943277 3.950225 3.137467 2.071727 2.631672 13 C 1.521570 2.349511 3.199862 4.943922 5.821974 14 H 2.155427 2.594739 3.483749 5.268051 6.263902 15 H 2.164234 3.313401 4.064124 5.660939 6.556095 16 H 2.155345 2.593607 3.484132 5.281497 5.943486 17 C 1.528915 2.413372 2.572512 3.614937 4.192638 18 H 2.176396 3.365047 3.577925 4.506739 5.112027 19 H 2.163970 2.693980 2.437427 2.877933 3.364438 20 H 2.160432 2.652014 2.914395 4.055029 4.347139 21 C 1.528950 2.413743 2.570520 3.586185 4.808693 22 H 2.160454 2.650909 2.908829 4.007882 5.324805 23 H 2.164137 2.696503 2.437776 2.843622 4.109932 24 H 2.176313 3.365179 3.577266 4.485054 5.648361 6 7 8 9 10 6 H 0.000000 7 H 1.780559 0.000000 8 H 1.778641 1.781939 0.000000 9 C 3.265124 2.646712 2.634526 0.000000 10 H 3.626166 2.473956 3.039744 1.095098 0.000000 11 H 4.032742 3.625804 3.605801 1.087679 1.780908 12 H 3.605983 3.030365 2.439831 1.095231 1.782102 13 C 5.462919 6.722131 6.243942 5.760472 6.663349 14 H 6.060158 7.190420 6.576886 5.858752 6.819048 15 H 6.141348 7.374616 7.091774 6.493538 7.312654 16 H 5.454952 6.907230 6.261414 6.221858 7.158366 17 C 3.603459 4.904567 4.913621 4.806329 5.461887 18 H 4.506119 5.705651 5.913451 5.636425 6.199843 19 H 2.808825 3.942141 4.226915 4.129927 4.642041 20 H 3.575350 5.141468 4.925689 5.344420 6.047929 21 C 4.782537 5.451305 5.466338 4.106788 4.805541 22 H 5.447386 6.007126 5.834511 4.226474 5.001098 23 H 4.220198 4.607223 4.862117 3.289808 3.848001 24 H 5.529423 6.201196 6.398140 5.032795 5.611039 11 12 13 14 15 11 H 0.000000 12 H 1.778506 0.000000 13 C 5.346841 6.189066 0.000000 14 H 5.315586 6.182025 1.090013 0.000000 15 H 6.024195 7.036191 1.090494 1.771778 0.000000 16 H 5.960334 6.540885 1.090001 1.766849 1.771749 17 C 4.738897 5.469076 2.508453 3.457601 2.769837 18 H 5.475560 6.392060 2.779853 3.782540 2.595176 19 H 4.211863 4.882966 3.458208 4.292308 3.772563 20 H 5.417987 5.859607 2.742660 3.736506 3.108755 21 C 3.482812 4.839037 2.508302 2.742236 2.770544 22 H 3.414494 4.815212 2.744072 2.526220 3.112438 23 H 2.720722 4.166404 3.458216 3.739580 3.772087 24 H 4.392786 5.843504 2.777654 3.113685 2.593688 16 17 18 19 20 16 H 0.000000 17 C 2.743204 0.000000 18 H 3.118129 1.091169 0.000000 19 H 3.739145 1.091781 1.766941 0.000000 20 H 2.525609 1.090184 1.771778 1.771880 0.000000 21 C 3.457426 2.508356 2.776203 2.739029 3.457465 22 H 3.736969 3.457428 3.781005 3.732261 4.291804 23 H 4.292361 2.737163 3.104658 2.513684 3.731905 24 H 3.781241 2.778029 2.600007 3.110595 3.781445 21 22 23 24 21 C 0.000000 22 H 1.090247 0.000000 23 H 1.091764 1.772258 0.000000 24 H 1.091156 1.771647 1.766767 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550717 0.003582 -0.011108 2 8 0 -0.632320 0.005385 -1.096703 3 1 0 0.261714 0.018019 -0.729996 4 8 0 1.950611 0.008562 0.107314 5 6 0 2.734768 1.163807 -0.065723 6 1 0 2.080506 2.022350 0.067630 7 1 0 3.541295 1.204528 0.673973 8 1 0 3.172110 1.198107 -1.069290 9 6 0 2.675372 -1.185467 -0.063036 10 1 0 3.474330 -1.268510 0.681282 11 1 0 1.976535 -2.009051 0.064967 12 1 0 3.115956 -1.241072 -1.064198 13 6 0 -2.936614 -0.020458 -0.638710 14 1 0 -3.054356 -0.911900 -1.254824 15 1 0 -3.710200 -0.022157 0.129886 16 1 0 -3.076554 0.854714 -1.273213 17 6 0 -1.360481 1.268357 0.826588 18 1 0 -2.079960 1.311725 1.645806 19 1 0 -0.356773 1.289077 1.255686 20 1 0 -1.489936 2.152598 0.202200 21 6 0 -1.328142 -1.239675 0.850553 22 1 0 -1.430890 -2.138612 0.242281 23 1 0 -0.326001 -1.224265 1.283477 24 1 0 -2.049223 -1.288005 1.668067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1644766 0.8792440 0.8147827 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0646635012 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0504455515 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001745 0.000047 -0.000290 Ang= -0.20 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256717 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022603 -0.000014695 0.000028726 2 8 -0.000026857 0.000024844 -0.000020358 3 1 0.000018610 -0.000018828 -0.000006772 4 8 -0.000015270 0.000011771 0.000008380 5 6 0.000008590 0.000003651 0.000002373 6 1 0.000000827 -0.000000546 -0.000005554 7 1 0.000001873 -0.000003784 0.000003112 8 1 -0.000005436 0.000002278 0.000001218 9 6 0.000002787 -0.000007009 -0.000003776 10 1 -0.000003945 -0.000001986 -0.000003469 11 1 -0.000002865 -0.000000186 0.000003638 12 1 0.000004320 0.000003152 -0.000002516 13 6 -0.000000374 -0.000008229 -0.000002388 14 1 0.000000243 0.000000169 0.000000561 15 1 0.000001486 0.000002533 0.000000400 16 1 0.000000182 0.000000518 0.000001341 17 6 -0.000009524 0.000007436 -0.000006863 18 1 0.000001406 0.000001362 -0.000000772 19 1 0.000003019 -0.000001398 0.000003587 20 1 0.000001686 -0.000000773 0.000000738 21 6 0.000002190 0.000007078 0.000001494 22 1 -0.000000629 -0.000002741 0.000000012 23 1 -0.000003740 -0.000003823 -0.000003149 24 1 -0.000001184 -0.000000793 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028726 RMS 0.000008545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027624 RMS 0.000004388 Search for a local minimum. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.53D-07 DEPred=-3.31D-09 R= 4.61D+01 Trust test= 4.61D+01 RLast= 1.38D-02 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00059 0.00275 0.00383 0.00388 0.00485 Eigenvalues --- 0.01075 0.01535 0.01687 0.01867 0.01931 Eigenvalues --- 0.03241 0.04758 0.04855 0.05575 0.05591 Eigenvalues --- 0.05668 0.05711 0.05776 0.05822 0.06486 Eigenvalues --- 0.07053 0.07725 0.07757 0.08131 0.08139 Eigenvalues --- 0.15959 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16024 0.16078 0.16120 0.16156 Eigenvalues --- 0.16793 0.17549 0.19278 0.20156 0.29602 Eigenvalues --- 0.29631 0.31164 0.34211 0.34217 0.34231 Eigenvalues --- 0.34236 0.34637 0.34660 0.34684 0.34731 Eigenvalues --- 0.34791 0.34797 0.34812 0.34831 0.34922 Eigenvalues --- 0.35091 0.35103 0.44366 0.44470 0.48347 Eigenvalues --- 0.53166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.37265404D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.98002 0.85347 -2.46486 0.12388 0.50750 Iteration 1 RMS(Cart)= 0.01116795 RMS(Int)= 0.00003269 Iteration 2 RMS(Cart)= 0.00005683 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68712 0.00003 -0.00019 0.00010 -0.00009 2.68703 R2 2.87535 0.00000 0.00005 -0.00002 0.00004 2.87539 R3 2.88923 -0.00001 0.00006 -0.00003 0.00004 2.88927 R4 2.88930 0.00000 -0.00004 0.00001 -0.00003 2.88927 R5 1.82623 -0.00001 -0.00002 0.00001 -0.00001 1.82622 R6 3.56230 0.00001 0.00031 0.00003 0.00035 3.56264 R7 2.65870 0.00000 0.00007 -0.00001 0.00006 2.65876 R8 2.65908 0.00000 -0.00010 -0.00002 -0.00012 2.65896 R9 2.05532 0.00000 0.00001 0.00000 0.00001 2.05533 R10 2.06948 0.00000 -0.00001 0.00001 -0.00001 2.06948 R11 2.06974 0.00000 -0.00001 0.00000 -0.00001 2.06973 R12 2.06944 0.00000 0.00002 0.00000 0.00002 2.06946 R13 2.05542 0.00000 -0.00001 -0.00001 -0.00002 2.05540 R14 2.06969 0.00000 0.00001 0.00000 0.00001 2.06970 R15 2.05983 0.00000 0.00000 0.00000 0.00000 2.05982 R16 2.06073 0.00000 -0.00001 0.00000 0.00000 2.06073 R17 2.05980 0.00000 0.00001 0.00000 0.00001 2.05981 R18 2.06201 0.00000 -0.00002 0.00001 -0.00001 2.06200 R19 2.06317 0.00000 0.00000 -0.00001 -0.00001 2.06316 R20 2.06015 0.00000 0.00002 0.00000 0.00002 2.06017 R21 2.06027 0.00000 -0.00002 -0.00001 -0.00002 2.06024 R22 2.06313 0.00000 0.00000 0.00000 0.00001 2.06314 R23 2.06199 0.00000 0.00002 -0.00001 0.00001 2.06199 A1 1.84772 0.00000 0.00000 -0.00001 -0.00001 1.84771 A2 1.91440 0.00000 0.00005 0.00002 0.00008 1.91448 A3 1.91480 -0.00001 0.00010 -0.00007 0.00002 1.91483 A4 1.93092 0.00000 -0.00003 -0.00002 -0.00005 1.93087 A5 1.93072 0.00001 -0.00012 0.00007 -0.00004 1.93067 A6 1.92386 0.00000 0.00001 0.00000 0.00000 1.92386 A7 1.88370 -0.00001 0.00016 0.00001 0.00017 1.88387 A8 2.02706 -0.00001 -0.00583 -0.00080 -0.00665 2.02042 A9 1.99538 0.00001 0.00714 0.00100 0.00814 2.00353 A10 1.97665 0.00000 0.00006 -0.00002 0.00006 1.97671 A11 1.87319 0.00000 -0.00008 0.00000 -0.00009 1.87310 A12 1.93685 0.00000 0.00001 0.00000 0.00001 1.93686 A13 1.94010 0.00000 -0.00002 0.00000 -0.00002 1.94007 A14 1.90801 0.00000 0.00010 0.00000 0.00010 1.90811 A15 1.90480 0.00000 -0.00007 0.00000 -0.00007 1.90473 A16 1.90039 0.00000 0.00007 0.00000 0.00006 1.90045 A17 1.93675 0.00000 0.00003 0.00001 0.00004 1.93679 A18 1.87271 0.00000 0.00010 0.00004 0.00014 1.87285 A19 1.94007 0.00000 0.00001 0.00000 0.00001 1.94008 A20 1.90853 0.00000 -0.00013 -0.00001 -0.00014 1.90839 A21 1.90071 0.00000 -0.00008 -0.00001 -0.00009 1.90062 A22 1.90455 0.00000 0.00007 -0.00002 0.00004 1.90460 A23 1.92245 0.00000 0.00001 0.00000 0.00001 1.92246 A24 1.93419 0.00000 -0.00001 0.00001 0.00000 1.93418 A25 1.92235 0.00000 -0.00002 0.00000 -0.00001 1.92234 A26 1.89704 0.00000 0.00002 -0.00001 0.00001 1.89704 A27 1.88993 0.00000 -0.00001 0.00000 0.00000 1.88993 A28 1.89701 0.00000 0.00000 0.00001 0.00001 1.89701 A29 1.94141 -0.00001 0.00007 -0.00006 0.00001 1.94142 A30 1.92349 0.00001 -0.00006 0.00008 0.00002 1.92351 A31 1.92025 0.00000 -0.00004 0.00001 -0.00003 1.92023 A32 1.88636 0.00000 -0.00001 -0.00003 -0.00003 1.88632 A33 1.89596 0.00000 -0.00001 -0.00003 -0.00003 1.89592 A34 1.89534 0.00000 0.00004 0.00003 0.00007 1.89541 A35 1.92018 0.00000 0.00002 -0.00001 0.00001 1.92018 A36 1.92369 -0.00001 0.00021 -0.00011 0.00011 1.92380 A37 1.94126 0.00000 -0.00004 0.00003 -0.00001 1.94125 A38 1.89587 0.00000 -0.00013 0.00001 -0.00012 1.89575 A39 1.89569 0.00000 0.00001 0.00003 0.00005 1.89573 A40 1.88612 0.00000 -0.00008 0.00004 -0.00003 1.88609 A41 3.09005 0.00000 -0.00252 -0.00070 -0.00323 3.08681 A42 3.08654 0.00000 0.00638 0.00128 0.00765 3.09419 D1 -3.13886 -0.00001 -0.00036 -0.00006 -0.00041 -3.13927 D2 1.06053 -0.00001 -0.00034 -0.00004 -0.00039 1.06015 D3 -1.05510 0.00000 -0.00045 -0.00001 -0.00046 -1.05556 D4 1.04287 0.00000 0.00028 -0.00027 0.00001 1.04288 D5 -3.14042 0.00000 0.00030 -0.00028 0.00002 -3.14040 D6 -1.04064 0.00000 0.00029 -0.00027 0.00002 -1.04062 D7 3.11576 0.00000 0.00032 -0.00025 0.00007 3.11583 D8 -1.06754 0.00000 0.00035 -0.00027 0.00008 -1.06746 D9 1.03225 0.00000 0.00033 -0.00026 0.00008 1.03233 D10 -1.03038 0.00000 0.00023 -0.00022 0.00001 -1.03038 D11 1.06951 0.00000 0.00025 -0.00023 0.00002 1.06953 D12 -3.11389 0.00000 0.00024 -0.00022 0.00002 -3.11387 D13 3.10317 0.00000 -0.00016 -0.00026 -0.00042 3.10275 D14 -1.08814 0.00000 -0.00016 -0.00028 -0.00044 -1.08858 D15 1.00139 0.00000 -0.00017 -0.00019 -0.00036 1.00103 D16 1.07119 0.00000 -0.00017 -0.00025 -0.00042 1.07077 D17 -3.12012 0.00000 -0.00017 -0.00028 -0.00044 -3.12056 D18 -1.03058 0.00000 -0.00018 -0.00019 -0.00036 -1.03095 D19 -1.06985 0.00000 0.00000 -0.00033 -0.00033 -1.07018 D20 1.02203 -0.00001 0.00000 -0.00036 -0.00036 1.02167 D21 3.11156 0.00000 -0.00001 -0.00027 -0.00028 3.11128 D22 -0.99790 0.00000 0.00011 -0.00021 -0.00010 -0.99800 D23 1.09238 0.00000 0.00009 -0.00027 -0.00018 1.09220 D24 -3.09918 0.00000 0.00011 -0.00026 -0.00016 -3.09934 D25 1.03420 0.00000 0.00010 -0.00022 -0.00012 1.03407 D26 3.12447 0.00000 0.00008 -0.00028 -0.00020 3.12427 D27 -1.06709 0.00000 0.00009 -0.00027 -0.00018 -1.06727 D28 -3.10783 0.00000 -0.00002 -0.00019 -0.00021 -3.10804 D29 -1.01755 0.00000 -0.00004 -0.00025 -0.00029 -1.01784 D30 1.07407 0.00000 -0.00002 -0.00025 -0.00027 1.07380 D31 -1.97181 0.00000 0.00395 0.00212 0.00604 -1.96577 D32 1.93777 0.00000 0.00236 0.00188 0.00427 1.94205 D33 0.76255 -0.00001 -0.00624 -0.00095 -0.00719 0.75536 D34 2.84630 -0.00001 -0.00616 -0.00095 -0.00711 2.83919 D35 -1.31917 -0.00001 -0.00609 -0.00095 -0.00704 -1.32621 D36 3.12336 0.00000 -0.00142 -0.00029 -0.00170 3.12165 D37 -1.07607 0.00000 -0.00134 -0.00029 -0.00163 -1.07770 D38 1.04164 0.00000 -0.00127 -0.00029 -0.00156 1.04008 D39 -2.82474 -0.00001 -0.00112 -0.00046 -0.00157 -2.82631 D40 -0.74070 -0.00001 -0.00120 -0.00044 -0.00163 -0.74233 D41 1.34041 -0.00001 -0.00105 -0.00045 -0.00149 1.33892 D42 1.08306 0.00000 0.00006 -0.00029 -0.00023 1.08282 D43 -3.11609 0.00000 -0.00001 -0.00027 -0.00029 -3.11638 D44 -1.03498 0.00000 0.00013 -0.00028 -0.00015 -1.03513 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.038252 0.000006 NO RMS Displacement 0.011169 0.000004 NO Predicted change in Energy=-1.396845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551435 -0.004199 -0.010703 2 8 0 0.633300 0.010967 -1.096353 3 1 0 -0.260930 0.001050 -0.730060 4 8 0 -1.951094 -0.000676 0.105157 5 6 0 -2.725797 -1.159698 -0.084661 6 1 0 -2.063942 -2.014593 0.033897 7 1 0 -3.530515 -1.218921 0.655750 8 1 0 -3.164709 -1.181913 -1.087878 9 6 0 -2.685697 1.189705 -0.047066 10 1 0 -3.485036 1.255034 0.698623 11 1 0 -1.993746 2.017098 0.093113 12 1 0 -3.127198 1.256648 -1.047138 13 6 0 2.937609 0.015603 -0.637890 14 1 0 3.062005 0.911931 -1.245547 15 1 0 3.711036 0.004364 0.130783 16 1 0 3.071235 -0.854545 -1.280614 17 6 0 1.351878 -1.275389 0.815063 18 1 0 2.071152 -1.331890 1.633655 19 1 0 0.348135 -1.292652 1.244226 20 1 0 1.474655 -2.154628 0.182300 21 6 0 1.337875 1.232484 0.862595 22 1 0 1.447461 2.136324 0.262867 23 1 0 0.335521 1.220581 1.295146 24 1 0 2.059045 1.267700 1.680706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421913 0.000000 3 H 1.949915 0.966393 0.000000 4 O 3.504447 2.850062 1.885270 0.000000 5 C 4.431181 3.698312 2.799902 1.406957 0.000000 6 H 4.136983 3.557453 2.810214 2.018334 1.087636 7 H 5.267441 4.681864 3.754863 2.069262 1.095120 8 H 4.978889 3.980943 3.155847 2.071597 1.095254 9 C 4.402275 3.675074 2.785476 1.407062 2.350046 10 H 5.239738 4.661581 3.742789 2.069297 2.649700 11 H 4.082246 3.512942 2.782933 2.018261 3.264895 12 H 4.955153 3.961753 3.145243 2.071682 2.631770 13 C 1.521589 2.349478 3.199899 4.944876 5.810470 14 H 2.155447 2.594726 3.483866 5.271471 6.256034 15 H 2.164247 3.313361 4.064182 5.662190 6.544790 16 H 2.155355 2.593566 3.484031 5.279511 5.926972 17 C 1.528933 2.413415 2.572518 3.610883 4.177358 18 H 2.176415 3.365059 3.578056 4.504098 5.098331 19 H 2.163998 2.694262 2.437710 2.872826 3.351518 20 H 2.160438 2.651910 2.914036 4.047371 4.324922 21 C 1.528935 2.413712 2.570827 3.593287 4.809704 22 H 2.160437 2.650939 2.909277 4.017688 5.329223 23 H 2.164203 2.696499 2.438128 2.852394 4.115977 24 H 2.176295 3.365142 3.577496 4.491363 5.648318 6 7 8 9 10 6 H 0.000000 7 H 1.780627 0.000000 8 H 1.778601 1.781972 0.000000 9 C 3.265066 2.647480 2.633878 0.000000 10 H 3.626545 2.474745 3.038570 1.095109 0.000000 11 H 4.032736 3.626299 3.605491 1.087670 1.780823 12 H 3.605573 3.031655 2.439189 1.095238 1.782058 13 C 5.439532 6.710752 6.234968 5.774873 6.676288 14 H 6.039607 7.184482 6.571226 5.877890 6.838221 15 H 6.118492 7.362886 7.082955 6.508061 7.325986 16 H 5.426204 6.889513 6.247504 6.232405 7.166058 17 C 3.581127 4.885318 4.901987 4.808530 5.460067 18 H 4.486013 5.687507 5.902836 5.640114 6.199813 19 H 2.793602 3.923731 4.217943 4.127186 4.634823 20 H 3.544475 5.113847 4.907466 5.342818 6.040771 21 C 4.775207 5.454667 5.468722 4.125342 4.825750 22 H 5.441736 6.016002 5.840147 4.251487 5.029521 23 H 4.220725 4.615868 4.868510 3.306093 3.866999 24 H 5.521272 6.202983 6.399474 5.050134 5.630406 11 12 13 14 15 11 H 0.000000 12 H 1.778530 0.000000 13 C 5.372021 6.203995 0.000000 14 H 5.345467 6.201969 1.090012 0.000000 15 H 6.049550 7.051039 1.090492 1.771779 0.000000 16 H 5.982265 6.552268 1.090004 1.766848 1.771754 17 C 4.749197 5.471847 2.508441 3.457603 2.769772 18 H 5.487475 6.396094 2.779640 3.782370 2.594883 19 H 4.214725 4.881312 3.458217 4.292347 3.772414 20 H 5.425961 5.858785 2.742781 3.736604 3.108906 21 C 3.508193 4.856391 2.508267 2.742197 2.770509 22 H 3.447453 4.839157 2.743968 2.526104 3.112310 23 H 2.739491 4.180672 3.458245 3.739532 3.772138 24 H 4.416691 5.859894 2.777680 3.113752 2.593715 16 17 18 19 20 16 H 0.000000 17 C 2.743203 0.000000 18 H 3.117850 1.091165 0.000000 19 H 3.739255 1.091777 1.766914 0.000000 20 H 2.525747 1.090195 1.771761 1.771930 0.000000 21 C 3.457394 2.508362 2.776372 2.738893 3.457461 22 H 3.736880 3.457433 3.781079 3.732219 4.291794 23 H 4.292414 2.737394 3.105175 2.513780 3.732035 24 H 3.781253 2.777899 2.600044 3.110165 3.781410 21 22 23 24 21 C 0.000000 22 H 1.090234 0.000000 23 H 1.091766 1.772173 0.000000 24 H 1.091160 1.771669 1.766751 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551209 0.002109 -0.011099 2 8 0 -0.632478 0.005483 -1.096345 3 1 0 0.261536 0.011970 -0.729449 4 8 0 1.951258 0.005060 0.106635 5 6 0 2.723328 1.168630 -0.065243 6 1 0 2.059400 2.020082 0.065833 7 1 0 3.527521 1.218562 0.676423 8 1 0 3.162707 1.207011 -1.067768 9 6 0 2.688743 -1.181161 -0.063125 10 1 0 3.487846 -1.255858 0.681937 11 1 0 1.998669 -2.012197 0.064171 12 1 0 3.130918 -1.231969 -1.063848 13 6 0 -2.937006 -0.011480 -0.639281 14 1 0 -3.058976 -0.898826 -1.260462 15 1 0 -3.710856 -0.013657 0.129045 16 1 0 -3.072348 0.867952 -1.268877 17 6 0 -1.355074 1.261158 0.833864 18 1 0 -2.074904 1.303612 1.652817 19 1 0 -0.351597 1.274299 1.263794 20 1 0 -1.479594 2.149555 0.214372 21 6 0 -1.335189 -1.247106 0.843558 22 1 0 -1.442335 -2.142048 0.230200 23 1 0 -0.333091 -1.239379 1.276795 24 1 0 -2.056698 -1.296356 1.660644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1641749 0.8787844 0.8143657 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0198959340 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0056858803 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002044 0.000054 -0.000389 Ang= -0.24 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256912 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041544 -0.000016335 0.000045356 2 8 -0.000037841 0.000022742 -0.000035287 3 1 0.000007731 -0.000007326 -0.000004178 4 8 -0.000000179 0.000001219 0.000002389 5 6 0.000002420 0.000007938 0.000005437 6 1 0.000001448 -0.000001051 -0.000002265 7 1 0.000000016 -0.000002559 0.000001977 8 1 -0.000003637 0.000001136 0.000000831 9 6 0.000000752 -0.000006357 -0.000001549 10 1 -0.000004320 -0.000003187 -0.000004745 11 1 -0.000004990 -0.000001172 0.000002690 12 1 0.000005846 0.000004272 -0.000003543 13 6 -0.000005509 -0.000010717 -0.000002515 14 1 -0.000000816 -0.000000487 0.000000764 15 1 0.000002472 0.000003146 0.000000498 16 1 0.000001017 0.000000087 0.000001940 17 6 -0.000011420 0.000008158 -0.000013445 18 1 0.000002167 0.000001378 -0.000000453 19 1 0.000004742 -0.000001284 0.000006234 20 1 0.000001629 -0.000001657 0.000001369 21 6 -0.000001332 0.000011872 0.000007051 22 1 0.000001098 -0.000002587 0.000000008 23 1 -0.000002470 -0.000006135 -0.000007129 24 1 -0.000000367 -0.000001093 -0.000001433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045356 RMS 0.000010951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048917 RMS 0.000006087 Search for a local minimum. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.96D-07 DEPred=-1.40D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.01D-02 DXMaxT set to 2.11D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00005 0.00339 0.00384 0.00444 0.00501 Eigenvalues --- 0.00740 0.01538 0.01687 0.01856 0.02271 Eigenvalues --- 0.03717 0.04739 0.05004 0.05575 0.05591 Eigenvalues --- 0.05669 0.05710 0.05777 0.05858 0.06503 Eigenvalues --- 0.07264 0.07725 0.07776 0.08133 0.08149 Eigenvalues --- 0.15972 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16017 0.16039 0.16084 0.16152 0.16195 Eigenvalues --- 0.17102 0.17483 0.19527 0.20346 0.29613 Eigenvalues --- 0.29635 0.31283 0.34211 0.34217 0.34231 Eigenvalues --- 0.34237 0.34634 0.34674 0.34686 0.34751 Eigenvalues --- 0.34789 0.34800 0.34812 0.34833 0.34951 Eigenvalues --- 0.35100 0.35108 0.44460 0.44501 0.50669 Eigenvalues --- 0.51562 Eigenvalue 1 is 5.09D-05 Eigenvector: A9 A42 D33 D31 D34 1 0.39717 0.39651 -0.33963 0.33770 -0.33600 D35 A8 D32 A41 D40 1 -0.33256 -0.32248 0.25455 -0.16522 -0.07496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.55650442D-08. DidBck=T Rises=F RFO-DIIS coefs: -1.29990 5.32872 -4.93427 0.55322 1.35223 Iteration 1 RMS(Cart)= 0.00612352 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001893 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68703 0.00005 -0.00006 0.00011 0.00004 2.68707 R2 2.87539 0.00000 0.00000 0.00001 0.00000 2.87539 R3 2.88927 -0.00001 0.00002 -0.00006 -0.00004 2.88923 R4 2.88927 0.00000 0.00003 -0.00002 0.00001 2.88928 R5 1.82622 0.00000 -0.00003 0.00000 -0.00003 1.82619 R6 3.56264 0.00000 0.00052 0.00007 0.00059 3.56323 R7 2.65876 -0.00001 -0.00003 -0.00001 -0.00004 2.65872 R8 2.65896 0.00000 0.00007 -0.00002 0.00005 2.65901 R9 2.05533 0.00000 0.00000 -0.00001 -0.00001 2.05533 R10 2.06948 0.00000 0.00000 0.00001 0.00001 2.06948 R11 2.06973 0.00000 0.00001 0.00000 0.00001 2.06974 R12 2.06946 0.00000 0.00000 0.00000 -0.00001 2.06945 R13 2.05540 0.00000 0.00002 0.00000 0.00001 2.05541 R14 2.06970 0.00000 -0.00001 0.00000 -0.00001 2.06969 R15 2.05982 0.00000 0.00000 0.00000 0.00000 2.05983 R16 2.06073 0.00000 -0.00001 0.00001 0.00000 2.06073 R17 2.05981 0.00000 0.00000 0.00000 -0.00001 2.05980 R18 2.06200 0.00000 -0.00002 0.00002 0.00000 2.06200 R19 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R20 2.06017 0.00000 0.00000 -0.00001 -0.00001 2.06016 R21 2.06024 0.00000 0.00002 -0.00002 0.00001 2.06025 R22 2.06314 0.00000 0.00000 0.00000 0.00001 2.06315 R23 2.06199 0.00000 0.00001 -0.00001 0.00000 2.06199 A1 1.84771 0.00000 0.00000 0.00002 0.00002 1.84773 A2 1.91448 0.00000 -0.00001 0.00002 0.00001 1.91449 A3 1.91483 -0.00001 0.00003 -0.00010 -0.00008 1.91475 A4 1.93087 -0.00001 0.00000 0.00003 0.00003 1.93090 A5 1.93067 0.00001 -0.00006 0.00010 0.00004 1.93071 A6 1.92386 0.00000 0.00004 -0.00006 -0.00002 1.92384 A7 1.88387 0.00000 -0.00013 -0.00001 -0.00013 1.88373 A8 2.02042 0.00000 0.00390 -0.00061 0.00328 2.02369 A9 2.00353 0.00000 -0.00495 0.00079 -0.00415 1.99938 A10 1.97671 -0.00001 0.00001 -0.00002 0.00001 1.97672 A11 1.87310 0.00000 0.00004 0.00002 0.00006 1.87317 A12 1.93686 0.00000 0.00001 0.00000 0.00000 1.93687 A13 1.94007 0.00000 0.00001 0.00001 0.00002 1.94009 A14 1.90811 0.00000 -0.00005 -0.00001 -0.00006 1.90805 A15 1.90473 0.00000 0.00002 0.00000 0.00002 1.90475 A16 1.90045 0.00000 -0.00003 -0.00001 -0.00004 1.90041 A17 1.93679 0.00000 -0.00001 0.00000 -0.00001 1.93679 A18 1.87285 0.00000 -0.00012 0.00004 -0.00008 1.87277 A19 1.94008 0.00000 -0.00001 0.00000 -0.00001 1.94008 A20 1.90839 0.00000 0.00007 -0.00001 0.00006 1.90845 A21 1.90062 0.00000 0.00005 -0.00001 0.00004 1.90066 A22 1.90460 0.00000 0.00002 -0.00003 -0.00001 1.90459 A23 1.92246 0.00000 0.00000 0.00001 0.00001 1.92246 A24 1.93418 0.00000 -0.00002 0.00001 0.00000 1.93418 A25 1.92234 0.00000 -0.00001 0.00001 0.00000 1.92233 A26 1.89704 0.00000 0.00001 -0.00003 -0.00002 1.89703 A27 1.88993 0.00000 0.00001 -0.00001 0.00000 1.88993 A28 1.89701 0.00000 0.00001 0.00000 0.00001 1.89703 A29 1.94142 -0.00001 0.00002 -0.00007 -0.00004 1.94137 A30 1.92351 0.00001 -0.00009 0.00011 0.00002 1.92353 A31 1.92023 0.00000 0.00005 -0.00003 0.00002 1.92024 A32 1.88632 0.00000 0.00003 -0.00001 0.00001 1.88634 A33 1.89592 0.00000 0.00003 -0.00002 0.00001 1.89593 A34 1.89541 0.00000 -0.00003 0.00002 -0.00001 1.89539 A35 1.92018 0.00000 0.00002 -0.00005 -0.00002 1.92016 A36 1.92380 -0.00001 0.00002 -0.00010 -0.00007 1.92373 A37 1.94125 0.00000 0.00002 0.00002 0.00004 1.94129 A38 1.89575 0.00000 0.00001 0.00004 0.00005 1.89580 A39 1.89573 0.00000 -0.00004 0.00004 0.00000 1.89573 A40 1.88609 0.00001 -0.00003 0.00004 0.00001 1.88610 A41 3.08681 0.00000 0.00211 -0.00010 0.00200 3.08882 A42 3.09419 0.00001 -0.00584 0.00074 -0.00511 3.08908 D1 -3.13927 -0.00001 -0.00087 0.00019 -0.00068 -3.13995 D2 1.06015 -0.00001 -0.00087 0.00014 -0.00073 1.05942 D3 -1.05556 0.00000 -0.00093 0.00027 -0.00066 -1.05622 D4 1.04288 0.00000 0.00027 -0.00035 -0.00009 1.04279 D5 -3.14040 0.00000 0.00027 -0.00037 -0.00010 -3.14051 D6 -1.04062 0.00000 0.00026 -0.00035 -0.00009 -1.04071 D7 3.11583 0.00000 0.00026 -0.00030 -0.00004 3.11578 D8 -1.06746 0.00000 0.00026 -0.00032 -0.00006 -1.06752 D9 1.03233 0.00000 0.00026 -0.00031 -0.00005 1.03228 D10 -1.03038 0.00000 0.00027 -0.00029 -0.00003 -1.03040 D11 1.06953 0.00000 0.00027 -0.00031 -0.00004 1.06948 D12 -3.11387 0.00000 0.00026 -0.00030 -0.00003 -3.11391 D13 3.10275 0.00000 0.00047 -0.00016 0.00030 3.10305 D14 -1.08858 0.00000 0.00045 -0.00015 0.00030 -1.08828 D15 1.00103 0.00000 0.00038 -0.00007 0.00031 1.00134 D16 1.07077 0.00000 0.00047 -0.00021 0.00025 1.07103 D17 -3.12056 0.00000 0.00046 -0.00020 0.00025 -3.12030 D18 -1.03095 0.00000 0.00038 -0.00012 0.00026 -1.03069 D19 -1.07018 0.00000 0.00052 -0.00032 0.00020 -1.06998 D20 1.02167 -0.00001 0.00051 -0.00031 0.00020 1.02187 D21 3.11128 0.00000 0.00044 -0.00023 0.00021 3.11149 D22 -0.99800 0.00000 0.00038 -0.00022 0.00016 -0.99783 D23 1.09220 0.00000 0.00043 -0.00026 0.00016 1.09237 D24 -3.09934 0.00000 0.00041 -0.00026 0.00016 -3.09918 D25 1.03407 0.00000 0.00036 -0.00020 0.00017 1.03424 D26 3.12427 0.00000 0.00041 -0.00024 0.00017 3.12443 D27 -1.06727 0.00000 0.00039 -0.00024 0.00016 -1.06712 D28 -3.10804 0.00000 0.00035 -0.00014 0.00021 -3.10783 D29 -1.01784 0.00000 0.00039 -0.00018 0.00021 -1.01763 D30 1.07380 0.00000 0.00038 -0.00017 0.00020 1.07401 D31 -1.96577 0.00000 -0.00533 0.00028 -0.00509 -1.97086 D32 1.94205 0.00001 -0.00442 0.00018 -0.00420 1.93785 D33 0.75536 0.00000 0.00367 -0.00083 0.00284 0.75820 D34 2.83919 0.00000 0.00364 -0.00083 0.00281 2.84200 D35 -1.32621 0.00000 0.00361 -0.00084 0.00277 -1.32345 D36 3.12165 0.00000 0.00026 -0.00029 -0.00002 3.12163 D37 -1.07770 0.00000 0.00023 -0.00029 -0.00006 -1.07776 D38 1.04008 0.00000 0.00021 -0.00030 -0.00010 1.03998 D39 -2.82631 -0.00001 0.00079 -0.00042 0.00038 -2.82593 D40 -0.74233 -0.00001 0.00079 -0.00040 0.00040 -0.74193 D41 1.33892 -0.00001 0.00074 -0.00041 0.00034 1.33926 D42 1.08282 -0.00001 0.00015 -0.00031 -0.00018 1.08265 D43 -3.11638 0.00000 0.00015 -0.00029 -0.00015 -3.11654 D44 -1.03513 -0.00001 0.00009 -0.00030 -0.00022 -1.03535 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.022736 0.000006 NO RMS Displacement 0.006128 0.000004 NO Predicted change in Energy=-1.760371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551224 -0.004776 -0.010940 2 8 0 0.633326 0.007571 -1.096857 3 1 0 -0.260899 -0.005961 -0.730709 4 8 0 -1.950780 -0.004741 0.105779 5 6 0 -2.732092 -1.159429 -0.083207 6 1 0 -2.075281 -2.018059 0.036366 7 1 0 -3.537367 -1.213325 0.657010 8 1 0 -3.170864 -1.180036 -1.086524 9 6 0 -2.678435 1.189750 -0.047842 10 1 0 -3.477753 1.260329 0.697387 11 1 0 -1.981715 2.013203 0.091969 12 1 0 -3.118999 1.258392 -1.048207 13 6 0 2.937512 0.019675 -0.637717 14 1 0 3.059127 0.916467 -1.245256 15 1 0 3.710743 0.010940 0.131185 16 1 0 3.074207 -0.849966 -1.280478 17 6 0 1.355570 -1.276700 0.814596 18 1 0 2.074628 -1.330786 1.633542 19 1 0 0.351673 -1.297438 1.243244 20 1 0 1.481671 -2.155462 0.181835 21 6 0 1.333276 1.231075 0.862459 22 1 0 1.439880 2.135339 0.262827 23 1 0 0.330873 1.215623 1.294793 24 1 0 2.054151 1.268698 1.680719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421937 0.000000 3 H 1.949835 0.966378 0.000000 4 O 3.503949 2.850279 1.885580 0.000000 5 C 4.436805 3.703433 2.802953 1.406935 0.000000 6 H 4.148142 3.567061 2.815835 2.018357 1.087632 7 H 5.272619 4.686291 3.757491 2.069248 1.095122 8 H 4.983596 3.985271 3.157999 2.071596 1.095258 9 C 4.395256 3.669570 2.782178 1.407086 2.350057 10 H 5.233817 4.657219 3.740468 2.069312 2.649635 11 H 4.069950 3.503471 2.777595 2.018229 3.264865 12 H 4.947980 3.955612 3.141358 2.071696 2.631878 13 C 1.521591 2.349516 3.199865 4.944571 5.817403 14 H 2.155457 2.594730 3.483992 5.270018 6.260824 15 H 2.164248 3.313396 4.064122 5.661602 6.551783 16 H 2.155353 2.593643 3.483894 5.280777 5.936525 17 C 1.528914 2.413429 2.572103 3.612790 4.186739 18 H 2.176367 3.365060 3.577643 4.505148 5.106970 19 H 2.163995 2.694151 2.437139 2.875097 3.359781 20 H 2.160428 2.652066 2.913699 4.051309 4.337987 21 C 1.528939 2.413671 2.570959 3.589544 4.809990 22 H 2.160426 2.650786 2.909455 4.012628 5.327343 23 H 2.164157 2.696453 2.438262 2.847628 4.113576 24 H 2.176324 3.365132 3.577596 4.487935 5.649368 6 7 8 9 10 6 H 0.000000 7 H 1.780587 0.000000 8 H 1.778613 1.781949 0.000000 9 C 3.265106 2.647517 2.633863 0.000000 10 H 3.626528 2.474702 3.038404 1.095106 0.000000 11 H 4.032731 3.626267 3.605510 1.087677 1.780865 12 H 3.605659 3.031861 2.439281 1.095235 1.782079 13 C 5.452966 6.717192 6.241233 5.766792 6.669134 14 H 6.051128 7.188071 6.575204 5.867546 6.828097 15 H 6.132202 7.369561 7.089271 6.499480 7.318200 16 H 5.442035 6.899188 6.256794 6.226774 7.161946 17 C 3.595274 4.895885 4.910418 4.806285 5.459970 18 H 4.499451 5.697534 5.910725 5.636644 6.198322 19 H 2.804631 3.933876 4.224911 4.127295 4.637310 20 H 3.562577 5.128758 4.919987 5.343190 6.043949 21 C 4.780957 5.453481 5.468022 4.113900 4.813949 22 H 5.445949 6.011815 5.837073 4.236883 5.013741 23 H 4.222548 4.611923 4.865389 3.295341 3.855454 24 H 5.528008 6.202701 6.399587 5.039001 5.618628 11 12 13 14 15 11 H 0.000000 12 H 1.778527 0.000000 13 C 5.357741 6.195502 0.000000 14 H 5.329267 6.190718 1.090014 0.000000 15 H 6.034457 7.042193 1.090492 1.771771 0.000000 16 H 5.970234 6.546367 1.090001 1.766849 1.771759 17 C 4.741637 5.469780 2.508454 3.457611 2.769821 18 H 5.478378 6.392916 2.779736 3.782441 2.595030 19 H 4.210758 4.881453 3.458231 4.292355 3.772517 20 H 5.420415 5.859486 2.742692 3.736537 3.108799 21 C 3.492068 4.845012 2.508304 2.742262 2.770531 22 H 3.428035 4.824026 2.744069 2.526247 3.112430 23 H 2.725983 4.170503 3.458244 3.739614 3.772105 24 H 4.400753 5.848814 2.777685 3.113739 2.593706 16 17 18 19 20 16 H 0.000000 17 C 2.743200 0.000000 18 H 3.117989 1.091165 0.000000 19 H 3.739196 1.091777 1.766923 0.000000 20 H 2.525638 1.090189 1.771762 1.771917 0.000000 21 C 3.457419 2.508330 2.776203 2.738963 3.457442 22 H 3.736959 3.457393 3.780978 3.732208 4.291770 23 H 4.292384 2.737201 3.104776 2.513677 3.731921 24 H 3.781262 2.777991 2.599993 3.110446 3.781437 21 22 23 24 21 C 0.000000 22 H 1.090238 0.000000 23 H 1.091771 1.772210 0.000000 24 H 1.091159 1.771670 1.766761 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550981 0.003023 -0.011113 2 8 0 -0.632659 0.007206 -1.096733 3 1 0 0.261406 0.017186 -0.730079 4 8 0 1.950975 0.007264 0.106981 5 6 0 2.730409 1.165761 -0.065743 6 1 0 2.072107 2.021553 0.065408 7 1 0 3.535317 1.210790 0.675466 8 1 0 3.169520 1.200950 -1.068506 9 6 0 2.680700 -1.183769 -0.062820 10 1 0 3.479859 -1.263282 0.681680 11 1 0 1.985317 -2.010244 0.065338 12 1 0 3.121752 -1.237859 -1.063862 13 6 0 -2.936991 -0.015106 -0.638716 14 1 0 -3.056868 -0.903632 -1.258620 15 1 0 -3.710523 -0.018283 0.129927 16 1 0 -3.074912 0.863091 -1.269469 17 6 0 -1.357779 1.263760 0.831975 18 1 0 -2.077232 1.305331 1.651304 19 1 0 -0.354078 1.280269 1.261265 20 1 0 -1.485126 2.150958 0.211350 21 6 0 -1.331274 -1.244395 0.845235 22 1 0 -1.436130 -2.140477 0.233140 23 1 0 -0.329060 -1.233227 1.278139 24 1 0 -2.052390 -1.294519 1.662613 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1643690 0.8790012 0.8145631 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0408725830 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0266580113 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000599 -0.000048 0.000273 Ang= 0.08 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256802 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037109 -0.000008956 0.000040246 2 8 -0.000025762 0.000003673 -0.000032782 3 1 -0.000002274 0.000006753 -0.000001233 4 8 0.000007660 -0.000003817 -0.000002700 5 6 -0.000001380 0.000008154 0.000004448 6 1 0.000002567 -0.000000061 -0.000000143 7 1 -0.000001072 -0.000001562 0.000001136 8 1 -0.000002480 0.000000991 0.000000258 9 6 -0.000002167 -0.000006236 0.000001251 10 1 -0.000002993 -0.000002717 -0.000003519 11 1 -0.000004107 -0.000000929 0.000001047 12 1 0.000005003 0.000003768 -0.000002961 13 6 -0.000010138 -0.000006179 -0.000001214 14 1 -0.000001615 -0.000000616 0.000000807 15 1 0.000001742 0.000002244 0.000000785 16 1 0.000001494 -0.000000371 0.000001733 17 6 -0.000007905 0.000004544 -0.000012829 18 1 0.000002472 0.000000247 -0.000000103 19 1 0.000003075 -0.000001547 0.000002138 20 1 0.000000551 -0.000002972 0.000001576 21 6 -0.000001178 0.000012653 0.000007964 22 1 0.000001783 -0.000000258 0.000000309 23 1 0.000000154 -0.000005989 -0.000004895 24 1 -0.000000538 -0.000000814 -0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040246 RMS 0.000009085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042769 RMS 0.000005239 Search for a local minimum. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.10D-07 DEPred=-1.76D-07 R=-6.27D-01 Trust test=-6.27D-01 RLast= 1.13D-02 DXMaxT set to 1.05D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00002 0.00074 0.00362 0.00384 0.00473 Eigenvalues --- 0.00607 0.01556 0.01613 0.01966 0.02125 Eigenvalues --- 0.03515 0.04716 0.04965 0.05576 0.05586 Eigenvalues --- 0.05668 0.05713 0.05778 0.05815 0.06513 Eigenvalues --- 0.07236 0.07723 0.07757 0.08133 0.08143 Eigenvalues --- 0.15901 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16019 0.16064 0.16107 0.16163 0.16335 Eigenvalues --- 0.17027 0.17244 0.19902 0.20160 0.29584 Eigenvalues --- 0.29700 0.31307 0.34210 0.34216 0.34230 Eigenvalues --- 0.34236 0.34625 0.34663 0.34685 0.34734 Eigenvalues --- 0.34789 0.34805 0.34811 0.34848 0.34919 Eigenvalues --- 0.35088 0.35110 0.44365 0.44453 0.48328 Eigenvalues --- 0.51310 Eigenvalue 1 is 2.32D-05 Eigenvector: D31 D32 A42 A9 A8 1 0.50035 0.42761 0.37521 0.32620 -0.26278 D33 D34 D35 A41 D40 1 -0.25937 -0.25605 -0.25292 -0.17347 -0.05921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.62764678D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71911 -3.34581 5.55493 -6.34315 3.41492 Iteration 1 RMS(Cart)= 0.01578603 RMS(Int)= 0.00006525 Iteration 2 RMS(Cart)= 0.00012156 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68707 0.00004 0.00005 0.00006 0.00011 2.68719 R2 2.87539 -0.00001 -0.00004 0.00001 -0.00003 2.87536 R3 2.88923 -0.00001 -0.00003 -0.00003 -0.00006 2.88917 R4 2.88928 0.00001 0.00005 0.00000 0.00005 2.88933 R5 1.82619 0.00000 -0.00002 0.00001 -0.00001 1.82618 R6 3.56323 0.00000 0.00030 0.00016 0.00046 3.56369 R7 2.65872 -0.00001 -0.00008 -0.00002 -0.00010 2.65862 R8 2.65901 0.00000 0.00016 -0.00002 0.00014 2.65914 R9 2.05533 0.00000 -0.00001 -0.00001 -0.00002 2.05531 R10 2.06948 0.00000 0.00001 0.00001 0.00001 2.06949 R11 2.06974 0.00000 0.00001 0.00000 0.00002 2.06975 R12 2.06945 0.00000 -0.00002 0.00000 -0.00002 2.06943 R13 2.05541 0.00000 0.00004 0.00000 0.00003 2.05545 R14 2.06969 0.00000 -0.00002 0.00000 -0.00002 2.06968 R15 2.05983 0.00000 0.00001 0.00000 0.00001 2.05983 R16 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R17 2.05980 0.00000 -0.00001 0.00000 -0.00001 2.05979 R18 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 R19 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R20 2.06016 0.00000 -0.00002 0.00000 -0.00003 2.06013 R21 2.06025 0.00000 0.00004 -0.00001 0.00003 2.06028 R22 2.06315 0.00000 0.00000 0.00001 0.00001 2.06315 R23 2.06199 0.00000 0.00000 -0.00002 -0.00002 2.06198 A1 1.84773 0.00000 0.00002 0.00000 0.00002 1.84775 A2 1.91449 0.00000 -0.00004 -0.00003 -0.00008 1.91442 A3 1.91475 0.00000 0.00000 -0.00008 -0.00008 1.91467 A4 1.93090 0.00000 0.00003 0.00006 0.00008 1.93099 A5 1.93071 0.00000 -0.00002 0.00007 0.00005 1.93076 A6 1.92384 0.00000 0.00001 -0.00001 0.00000 1.92384 A7 1.88373 0.00000 -0.00025 -0.00004 -0.00029 1.88344 A8 2.02369 0.00001 0.00918 -0.00037 0.00878 2.03247 A9 1.99938 0.00000 -0.01140 0.00053 -0.01086 1.98851 A10 1.97672 -0.00001 -0.00001 -0.00003 0.00001 1.97673 A11 1.87317 0.00000 0.00013 -0.00003 0.00011 1.87327 A12 1.93687 0.00000 0.00000 0.00001 0.00001 1.93687 A13 1.94009 0.00000 0.00003 0.00002 0.00005 1.94014 A14 1.90805 0.00000 -0.00014 0.00000 -0.00015 1.90790 A15 1.90475 0.00000 0.00007 0.00001 0.00009 1.90484 A16 1.90041 0.00000 -0.00009 -0.00001 -0.00010 1.90031 A17 1.93679 0.00000 -0.00004 0.00001 -0.00003 1.93676 A18 1.87277 0.00000 -0.00022 0.00001 -0.00022 1.87255 A19 1.94008 0.00000 -0.00002 0.00001 -0.00001 1.94007 A20 1.90845 0.00000 0.00018 0.00000 0.00018 1.90863 A21 1.90066 0.00000 0.00012 0.00000 0.00012 1.90078 A22 1.90459 0.00000 -0.00002 -0.00003 -0.00005 1.90454 A23 1.92246 0.00000 0.00000 0.00001 0.00000 1.92247 A24 1.93418 0.00000 -0.00001 0.00001 0.00000 1.93418 A25 1.92233 0.00000 -0.00001 0.00002 0.00001 1.92234 A26 1.89703 0.00000 0.00000 -0.00002 -0.00002 1.89701 A27 1.88993 0.00000 0.00002 -0.00001 0.00001 1.88993 A28 1.89703 0.00000 0.00001 -0.00001 0.00000 1.89703 A29 1.94137 0.00000 0.00000 -0.00005 -0.00005 1.94132 A30 1.92353 0.00000 -0.00009 0.00008 -0.00001 1.92352 A31 1.92024 0.00000 0.00005 0.00000 0.00005 1.92029 A32 1.88634 0.00000 0.00006 0.00001 0.00007 1.88641 A33 1.89593 0.00000 0.00005 -0.00002 0.00003 1.89596 A34 1.89539 0.00000 -0.00008 -0.00001 -0.00010 1.89530 A35 1.92016 0.00000 0.00000 -0.00001 -0.00001 1.92015 A36 1.92373 -0.00001 -0.00012 -0.00004 -0.00016 1.92357 A37 1.94129 0.00000 0.00006 -0.00002 0.00004 1.94133 A38 1.89580 0.00000 0.00013 0.00004 0.00017 1.89597 A39 1.89573 0.00000 -0.00007 0.00003 -0.00004 1.89570 A40 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A41 3.08882 0.00000 0.00473 -0.00043 0.00427 3.09309 A42 3.08908 0.00001 -0.01253 0.00054 -0.01200 3.07708 D1 -3.13995 0.00000 -0.00040 0.00041 0.00001 -3.13993 D2 1.05942 0.00000 -0.00042 0.00036 -0.00006 1.05936 D3 -1.05622 0.00000 -0.00041 0.00045 0.00004 -1.05617 D4 1.04279 0.00000 0.00017 -0.00029 -0.00012 1.04268 D5 -3.14051 0.00000 0.00016 -0.00030 -0.00014 -3.14065 D6 -1.04071 0.00000 0.00016 -0.00029 -0.00013 -1.04084 D7 3.11578 0.00000 0.00015 -0.00030 -0.00015 3.11563 D8 -1.06752 0.00000 0.00014 -0.00032 -0.00018 -1.06769 D9 1.03228 0.00000 0.00014 -0.00031 -0.00017 1.03211 D10 -1.03040 0.00000 0.00016 -0.00022 -0.00006 -1.03047 D11 1.06948 0.00000 0.00015 -0.00024 -0.00009 1.06939 D12 -3.11391 0.00000 0.00015 -0.00023 -0.00008 -3.11398 D13 3.10305 0.00000 0.00082 0.00006 0.00088 3.10393 D14 -1.08828 0.00000 0.00083 0.00009 0.00093 -1.08735 D15 1.00134 0.00000 0.00071 0.00012 0.00083 1.00217 D16 1.07103 0.00000 0.00080 0.00005 0.00085 1.07187 D17 -3.12030 0.00000 0.00082 0.00008 0.00090 -3.11941 D18 -1.03069 0.00000 0.00069 0.00011 0.00080 -1.02988 D19 -1.06998 0.00000 0.00080 -0.00007 0.00072 -1.06926 D20 1.02187 0.00000 0.00081 -0.00004 0.00078 1.02265 D21 3.11149 0.00000 0.00069 -0.00001 0.00068 3.11218 D22 -0.99783 0.00000 0.00049 -0.00001 0.00048 -0.99736 D23 1.09237 0.00000 0.00057 0.00000 0.00057 1.09294 D24 -3.09918 0.00000 0.00053 -0.00003 0.00050 -3.09868 D25 1.03424 0.00000 0.00051 -0.00002 0.00048 1.03472 D26 3.12443 0.00000 0.00059 -0.00001 0.00058 3.12501 D27 -1.06712 0.00000 0.00055 -0.00004 0.00051 -1.06660 D28 -3.10783 0.00000 0.00053 0.00009 0.00062 -3.10720 D29 -1.01763 0.00000 0.00062 0.00010 0.00072 -1.01691 D30 1.07401 0.00000 0.00058 0.00007 0.00065 1.07466 D31 -1.97086 0.00000 -0.01178 0.00067 -0.01120 -1.98206 D32 1.93785 0.00001 -0.00957 0.00049 -0.00899 1.92886 D33 0.75820 0.00000 0.00929 -0.00067 0.00861 0.76681 D34 2.84200 0.00000 0.00919 -0.00069 0.00850 2.85050 D35 -1.32345 0.00000 0.00910 -0.00068 0.00841 -1.31503 D36 3.12163 0.00000 0.00157 -0.00029 0.00128 3.12291 D37 -1.07776 0.00000 0.00147 -0.00031 0.00117 -1.07659 D38 1.03998 0.00000 0.00138 -0.00030 0.00108 1.04106 D39 -2.82593 0.00000 0.00202 -0.00029 0.00176 -2.82417 D40 -0.74193 0.00000 0.00208 -0.00028 0.00182 -0.74011 D41 1.33926 0.00000 0.00191 -0.00031 0.00163 1.34089 D42 1.08265 -0.00001 0.00029 -0.00026 0.00000 1.08265 D43 -3.11654 0.00000 0.00034 -0.00025 0.00007 -3.11647 D44 -1.03535 -0.00001 0.00017 -0.00027 -0.00013 -1.03548 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.057110 0.000006 NO RMS Displacement 0.015820 0.000004 NO Predicted change in Energy=-4.066451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550438 -0.006453 -0.011539 2 8 0 0.633206 -0.000790 -1.098153 3 1 0 -0.261021 -0.022443 -0.732411 4 8 0 -1.949601 -0.014051 0.107206 5 6 0 -2.747200 -1.158128 -0.077843 6 1 0 -2.103171 -2.025672 0.046713 7 1 0 -3.554308 -1.197059 0.661325 8 1 0 -3.184788 -1.176910 -1.081722 9 6 0 -2.660039 1.190190 -0.051458 10 1 0 -3.458680 1.275025 0.692993 11 1 0 -1.951493 2.003980 0.085613 12 1 0 -3.098881 1.261336 -1.052395 13 6 0 2.936909 0.030665 -0.637247 14 1 0 3.051194 0.929104 -1.243781 15 1 0 3.709617 0.027872 0.132228 16 1 0 3.081630 -0.837098 -1.280780 17 6 0 1.365023 -1.280912 0.812389 18 1 0 2.083349 -1.329325 1.632337 19 1 0 0.360701 -1.311144 1.239472 20 1 0 1.499913 -2.157871 0.178960 21 6 0 1.321086 1.226514 0.863062 22 1 0 1.419806 2.132322 0.264379 23 1 0 0.318702 1.201426 1.294995 24 1 0 2.041285 1.269807 1.681627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421997 0.000000 3 H 1.949690 0.966374 0.000000 4 O 3.502060 2.850256 1.885823 0.000000 5 C 4.449768 3.715859 2.810574 1.406882 0.000000 6 H 4.174865 3.591466 2.830809 2.018381 1.087621 7 H 5.284763 4.697031 3.764035 2.069212 1.095130 8 H 4.993759 3.995073 3.162788 2.071588 1.095267 9 C 4.377404 3.655061 2.772989 1.407158 2.350082 10 H 5.218220 4.645368 3.733662 2.069345 2.649646 11 H 4.039159 3.478660 2.762834 2.018148 3.264780 12 H 4.930196 3.939991 3.131123 2.071746 2.631964 13 C 1.521574 2.349568 3.199786 4.943094 5.833974 14 H 2.155448 2.594721 3.483921 5.265231 6.271947 15 H 2.164233 3.313452 4.064000 5.659428 6.568197 16 H 2.155341 2.593751 3.483918 5.283673 5.960317 17 C 1.528883 2.413388 2.571803 3.617865 4.209271 18 H 2.176308 3.365040 3.577155 4.507843 5.127204 19 H 2.163960 2.693655 2.436311 2.881314 3.379020 20 H 2.160427 2.652395 2.914024 4.062050 4.370743 21 C 1.528966 2.413674 2.570698 3.578786 4.808613 22 H 2.160452 2.650547 2.908913 3.998064 5.320536 23 H 2.164065 2.696553 2.438095 2.834329 4.105110 24 H 2.176369 3.365157 3.577443 4.478198 5.649795 6 7 8 9 10 6 H 0.000000 7 H 1.780490 0.000000 8 H 1.778667 1.781899 0.000000 9 C 3.265196 2.647023 2.634382 0.000000 10 H 3.626250 2.474136 3.039180 1.095095 0.000000 11 H 4.032693 3.625894 3.605794 1.087695 1.780982 12 H 3.606091 3.031164 2.439935 1.095225 1.782140 13 C 5.486231 6.732717 6.255475 5.745735 6.649927 14 H 6.079767 7.196017 6.583999 5.840204 6.800678 15 H 6.165458 7.385459 7.103380 6.477441 7.297557 16 H 5.482437 6.923656 6.278782 6.211916 7.150700 17 C 3.628953 4.922364 4.929428 4.801427 5.460329 18 H 4.530569 5.722196 5.928121 5.628752 6.195087 19 H 2.829115 3.959111 4.239865 4.128927 4.644845 20 H 3.607933 5.167299 4.949548 5.344886 6.052822 21 C 4.792565 5.448290 5.464571 4.084975 4.783037 22 H 5.454141 5.998678 5.827974 4.199107 4.971749 23 H 4.223487 4.599399 4.855894 3.268938 3.825760 24 H 5.541628 6.199766 6.397997 5.011224 5.588116 11 12 13 14 15 11 H 0.000000 12 H 1.778505 0.000000 13 C 5.320994 6.173950 0.000000 14 H 5.286732 6.162015 1.090017 0.000000 15 H 5.996278 7.020001 1.090494 1.771762 0.000000 16 H 5.938947 6.531026 1.089996 1.766851 1.771759 17 C 4.724193 5.465060 2.508486 3.457626 2.769956 18 H 5.457402 6.385516 2.780134 3.782761 2.595585 19 H 4.203294 4.882521 3.458232 4.292320 3.772823 20 H 5.407580 5.861409 2.742415 3.736319 3.108448 21 C 3.452341 4.817291 2.508359 2.742356 2.770549 22 H 3.378474 4.786547 2.744356 2.526600 3.112782 23 H 2.694529 4.146528 3.458215 3.739794 3.771945 24 H 4.362173 5.822049 2.777551 3.113520 2.593525 16 17 18 19 20 16 H 0.000000 17 C 2.743185 0.000000 18 H 3.118510 1.091169 0.000000 19 H 3.738963 1.091777 1.766972 0.000000 20 H 2.525295 1.090176 1.771776 1.771845 0.000000 21 C 3.457466 2.508323 2.775814 2.739294 3.457461 22 H 3.737195 3.457381 3.780820 3.732287 4.291790 23 H 4.292316 2.736732 3.103624 2.513535 3.731711 24 H 3.781167 2.778322 2.599940 3.111458 3.781543 21 22 23 24 21 C 0.000000 22 H 1.090255 0.000000 23 H 1.091774 1.772334 0.000000 24 H 1.091151 1.771655 1.766763 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550145 0.005242 -0.011128 2 8 0 -0.632921 0.009931 -1.097753 3 1 0 0.261304 0.028387 -0.731830 4 8 0 1.949892 0.012572 0.107663 5 6 0 2.747216 1.158515 -0.066716 6 1 0 2.102981 2.024706 0.065926 7 1 0 3.554320 1.190747 0.672779 8 1 0 3.184792 1.186761 -1.070378 9 6 0 2.660618 -1.189967 -0.062226 10 1 0 3.459286 -1.281548 0.681398 11 1 0 1.952269 -2.005170 0.067256 12 1 0 3.099469 -1.251673 -1.063785 13 6 0 -2.936612 -0.026373 -0.637146 14 1 0 -3.050687 -0.919145 -1.252030 15 1 0 -3.709315 -0.030939 0.132325 16 1 0 -3.081547 0.847318 -1.272560 17 6 0 -1.365029 1.272009 0.824645 18 1 0 -2.083360 1.312603 1.645013 19 1 0 -0.360711 1.298499 1.251986 20 1 0 -1.500134 2.154803 0.199422 21 6 0 -1.320491 -1.235770 0.851939 22 1 0 -1.418998 -2.135980 0.244837 23 1 0 -0.318109 -1.214470 1.284081 24 1 0 -2.040673 -1.286865 1.670069 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1650606 0.8797636 0.8152552 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.1164873397 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.1022578026 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.65D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002143 -0.000124 0.000596 Ang= 0.26 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256410 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017875 0.000000707 0.000021779 2 8 -0.000016662 -0.000011278 -0.000019965 3 1 0.000006640 0.000012213 -0.000000749 4 8 0.000007163 -0.000001338 -0.000005275 5 6 -0.000004089 0.000005272 0.000002309 6 1 0.000002536 -0.000001626 -0.000001797 7 1 -0.000000212 -0.000000239 0.000000911 8 1 -0.000001964 0.000001627 0.000000147 9 6 -0.000004292 -0.000006946 0.000004058 10 1 -0.000000900 -0.000001860 -0.000001538 11 1 -0.000008651 0.000000590 -0.000003853 12 1 0.000002842 0.000002316 -0.000001539 13 6 -0.000008529 -0.000000687 -0.000000271 14 1 -0.000001467 -0.000000156 0.000001284 15 1 0.000000531 0.000000265 0.000000836 16 1 0.000001353 0.000000051 0.000000768 17 6 -0.000000256 0.000002124 -0.000006634 18 1 0.000001391 -0.000001358 0.000000759 19 1 0.000000012 0.000000669 -0.000000593 20 1 0.000000016 -0.000001475 0.000000474 21 6 -0.000001095 0.000004163 0.000010964 22 1 0.000002210 -0.000000511 -0.000000038 23 1 0.000004078 -0.000002257 -0.000001567 24 1 0.000001467 -0.000000267 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021779 RMS 0.000005827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029952 RMS 0.000005882 Search for a local minimum. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 3.92D-07 DEPred=-4.07D-07 R=-9.64D-01 Trust test=-9.64D-01 RLast= 2.84D-02 DXMaxT set to 5.26D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00018 0.00051 0.00319 0.00384 0.00431 Eigenvalues --- 0.00486 0.00639 0.01490 0.01682 0.01935 Eigenvalues --- 0.02997 0.04703 0.04825 0.05576 0.05579 Eigenvalues --- 0.05668 0.05709 0.05758 0.05790 0.06452 Eigenvalues --- 0.07278 0.07724 0.07777 0.08131 0.08134 Eigenvalues --- 0.15918 0.15977 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16012 Eigenvalues --- 0.16021 0.16027 0.16065 0.16141 0.16235 Eigenvalues --- 0.16591 0.17775 0.19422 0.20398 0.29561 Eigenvalues --- 0.29681 0.31384 0.34210 0.34216 0.34229 Eigenvalues --- 0.34236 0.34626 0.34645 0.34682 0.34733 Eigenvalues --- 0.34788 0.34801 0.34811 0.34844 0.34946 Eigenvalues --- 0.35084 0.35112 0.44218 0.44465 0.47045 Eigenvalues --- 0.51296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.60433349D-08. DidBck=T Rises=F RFO-DIIS coefs: -1.30790 3.29222 -0.90416 -1.04652 0.96637 Iteration 1 RMS(Cart)= 0.02484467 RMS(Int)= 0.00015942 Iteration 2 RMS(Cart)= 0.00029120 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68719 0.00003 -0.00010 0.00006 -0.00005 2.68714 R2 2.87536 -0.00001 0.00006 -0.00006 0.00000 2.87536 R3 2.88917 0.00000 0.00006 0.00002 0.00008 2.88925 R4 2.88933 0.00000 -0.00009 0.00005 -0.00005 2.88928 R5 1.82618 0.00000 -0.00001 -0.00001 -0.00002 1.82616 R6 3.56369 0.00001 -0.00043 0.00009 -0.00035 3.56334 R7 2.65862 0.00000 0.00014 -0.00001 0.00013 2.65875 R8 2.65914 0.00000 -0.00020 -0.00002 -0.00022 2.65893 R9 2.05531 0.00000 0.00003 0.00000 0.00004 2.05534 R10 2.06949 0.00000 -0.00002 0.00001 -0.00001 2.06948 R11 2.06975 0.00000 -0.00002 0.00000 -0.00002 2.06973 R12 2.06943 0.00000 0.00003 0.00000 0.00003 2.06946 R13 2.05545 -0.00001 -0.00006 0.00000 -0.00005 2.05539 R14 2.06968 0.00000 0.00003 0.00000 0.00003 2.06971 R15 2.05983 0.00000 -0.00001 0.00000 -0.00001 2.05982 R16 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R17 2.05979 0.00000 0.00001 0.00000 0.00001 2.05981 R18 2.06201 0.00000 -0.00001 0.00000 -0.00001 2.06200 R19 2.06316 0.00000 0.00000 -0.00002 -0.00001 2.06315 R20 2.06013 0.00000 0.00003 0.00002 0.00005 2.06018 R21 2.06028 0.00000 -0.00006 0.00001 -0.00005 2.06023 R22 2.06315 0.00000 -0.00001 -0.00001 -0.00002 2.06314 R23 2.06198 0.00000 0.00002 -0.00001 0.00002 2.06199 A1 1.84775 0.00000 -0.00002 -0.00004 -0.00006 1.84768 A2 1.91442 0.00000 0.00016 -0.00002 0.00014 1.91455 A3 1.91467 0.00001 0.00003 -0.00003 0.00001 1.91468 A4 1.93099 0.00000 -0.00013 -0.00003 -0.00016 1.93083 A5 1.93076 0.00000 -0.00001 0.00000 -0.00002 1.93075 A6 1.92384 0.00000 -0.00002 0.00011 0.00009 1.92392 A7 1.88344 0.00002 0.00041 0.00005 0.00046 1.88390 A8 2.03247 0.00000 -0.01278 -0.00060 -0.01338 2.01909 A9 1.98851 0.00002 0.01571 0.00066 0.01637 2.00489 A10 1.97673 -0.00002 -0.00006 0.00004 0.00001 1.97674 A11 1.87327 0.00000 -0.00012 -0.00009 -0.00022 1.87305 A12 1.93687 0.00000 -0.00001 0.00003 0.00001 1.93688 A13 1.94014 0.00000 -0.00006 0.00002 -0.00004 1.94010 A14 1.90790 0.00000 0.00021 0.00002 0.00023 1.90813 A15 1.90484 0.00000 -0.00014 0.00001 -0.00013 1.90471 A16 1.90031 0.00000 0.00014 0.00001 0.00015 1.90045 A17 1.93676 0.00000 0.00005 0.00003 0.00008 1.93683 A18 1.87255 0.00001 0.00035 -0.00005 0.00029 1.87284 A19 1.94007 0.00000 0.00000 0.00001 0.00001 1.94008 A20 1.90863 0.00000 -0.00026 -0.00001 -0.00027 1.90836 A21 1.90078 0.00000 -0.00019 0.00000 -0.00018 1.90060 A22 1.90454 -0.00001 0.00005 0.00001 0.00007 1.90461 A23 1.92247 0.00000 -0.00001 -0.00003 -0.00003 1.92243 A24 1.93418 0.00000 0.00001 0.00000 0.00001 1.93419 A25 1.92234 0.00000 -0.00001 0.00001 0.00001 1.92235 A26 1.89701 0.00000 0.00001 0.00000 0.00002 1.89702 A27 1.88993 0.00000 -0.00001 0.00001 0.00000 1.88994 A28 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A29 1.94132 0.00000 0.00002 -0.00003 -0.00001 1.94131 A30 1.92352 0.00000 0.00008 0.00003 0.00010 1.92362 A31 1.92029 0.00000 -0.00007 0.00005 -0.00002 1.92027 A32 1.88641 0.00000 -0.00015 0.00001 -0.00014 1.88627 A33 1.89596 0.00000 -0.00006 -0.00004 -0.00009 1.89587 A34 1.89530 0.00000 0.00018 -0.00002 0.00016 1.89546 A35 1.92015 0.00000 -0.00001 0.00007 0.00006 1.92021 A36 1.92357 0.00000 0.00018 -0.00006 0.00012 1.92369 A37 1.94133 0.00000 -0.00003 0.00000 -0.00003 1.94130 A38 1.89597 0.00000 -0.00026 0.00000 -0.00025 1.89572 A39 1.89570 0.00000 0.00007 0.00000 0.00008 1.89577 A40 1.88611 0.00000 0.00003 -0.00002 0.00001 1.88612 A41 3.09309 0.00000 -0.00593 -0.00162 -0.00757 3.08552 A42 3.07708 0.00002 0.01785 -0.00047 0.01737 3.09445 D1 -3.13993 0.00000 -0.00090 0.00011 -0.00078 -3.14072 D2 1.05936 0.00000 -0.00081 0.00018 -0.00063 1.05873 D3 -1.05617 0.00000 -0.00091 0.00008 -0.00083 -1.05700 D4 1.04268 0.00000 0.00000 -0.00034 -0.00034 1.04233 D5 -3.14065 0.00000 0.00002 -0.00036 -0.00034 -3.14099 D6 -1.04084 0.00000 0.00002 -0.00035 -0.00033 -1.04117 D7 3.11563 0.00000 0.00010 -0.00041 -0.00030 3.11533 D8 -1.06769 0.00000 0.00012 -0.00042 -0.00030 -1.06799 D9 1.03211 0.00000 0.00012 -0.00041 -0.00029 1.03182 D10 -1.03047 0.00000 -0.00002 -0.00029 -0.00031 -1.03078 D11 1.06939 0.00000 0.00000 -0.00030 -0.00031 1.06909 D12 -3.11398 0.00000 0.00000 -0.00029 -0.00029 -3.11428 D13 3.10393 0.00000 -0.00158 -0.00012 -0.00170 3.10223 D14 -1.08735 -0.00001 -0.00170 -0.00011 -0.00181 -1.08916 D15 1.00217 -0.00001 -0.00147 -0.00009 -0.00156 1.00062 D16 1.07187 0.00000 -0.00157 -0.00004 -0.00161 1.07026 D17 -3.11941 0.00000 -0.00169 -0.00004 -0.00172 -3.12113 D18 -1.02988 0.00000 -0.00146 -0.00001 -0.00147 -1.03135 D19 -1.06926 0.00000 -0.00145 -0.00010 -0.00155 -1.07080 D20 1.02265 0.00000 -0.00157 -0.00009 -0.00166 1.02099 D21 3.11218 0.00000 -0.00134 -0.00006 -0.00140 3.11077 D22 -0.99736 0.00000 -0.00098 -0.00007 -0.00105 -0.99840 D23 1.09294 0.00000 -0.00119 -0.00005 -0.00124 1.09170 D24 -3.09868 0.00000 -0.00105 -0.00012 -0.00117 -3.09985 D25 1.03472 0.00000 -0.00100 -0.00013 -0.00113 1.03359 D26 3.12501 0.00000 -0.00121 -0.00012 -0.00132 3.12369 D27 -1.06660 0.00000 -0.00107 -0.00018 -0.00125 -1.06785 D28 -3.10720 0.00000 -0.00119 -0.00009 -0.00128 -3.10848 D29 -1.01691 0.00000 -0.00139 -0.00008 -0.00147 -1.01838 D30 1.07466 0.00000 -0.00125 -0.00015 -0.00140 1.07326 D31 -1.98206 0.00001 0.01830 0.00227 0.02051 -1.96155 D32 1.92886 0.00002 0.01531 0.00160 0.01698 1.94584 D33 0.76681 0.00000 -0.01276 -0.00079 -0.01356 0.75325 D34 2.85050 0.00000 -0.01259 -0.00082 -0.01341 2.83709 D35 -1.31503 0.00000 -0.01247 -0.00077 -0.01324 -1.32828 D36 3.12291 0.00000 -0.00229 -0.00037 -0.00265 3.12025 D37 -1.07659 0.00000 -0.00211 -0.00039 -0.00250 -1.07909 D38 1.04106 0.00000 -0.00200 -0.00035 -0.00234 1.03872 D39 -2.82417 0.00000 -0.00305 -0.00061 -0.00364 -2.82781 D40 -0.74011 0.00000 -0.00313 -0.00063 -0.00374 -0.74385 D41 1.34089 0.00000 -0.00284 -0.00064 -0.00347 1.33742 D42 1.08265 0.00000 -0.00034 -0.00045 -0.00080 1.08185 D43 -3.11647 0.00000 -0.00041 -0.00047 -0.00090 -3.11737 D44 -1.03548 0.00000 -0.00013 -0.00048 -0.00063 -1.03611 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.090031 0.000006 NO RMS Displacement 0.024842 0.000004 NO Predicted change in Energy=-7.327979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551412 -0.003546 -0.010881 2 8 0 0.633755 0.014125 -1.096975 3 1 0 -0.260636 0.004425 -0.731152 4 8 0 -1.950734 0.001296 0.105030 5 6 0 -2.722299 -1.159994 -0.083651 6 1 0 -2.057663 -2.012901 0.033693 7 1 0 -3.525612 -1.221726 0.658086 8 1 0 -3.162798 -1.183427 -1.086146 9 6 0 -2.688676 1.189542 -0.047556 10 1 0 -3.488442 1.252716 0.697867 11 1 0 -1.999136 2.018919 0.092750 12 1 0 -3.130061 1.255104 -1.047774 13 6 0 2.937873 0.013900 -0.637464 14 1 0 3.064082 0.910091 -1.244945 15 1 0 3.710953 0.001240 0.131538 16 1 0 3.070258 -0.856398 -1.280241 17 6 0 1.349071 -1.274834 0.814038 18 1 0 2.068283 -1.333367 1.632542 19 1 0 0.345354 -1.290248 1.243311 20 1 0 1.469994 -2.153954 0.180741 21 6 0 1.339753 1.233084 0.862966 22 1 0 1.451776 2.137050 0.263889 23 1 0 0.336953 1.223018 1.294523 24 1 0 2.060216 1.266270 1.681783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421973 0.000000 3 H 1.949967 0.966362 0.000000 4 O 3.504066 2.850361 1.885641 0.000000 5 C 4.428010 3.697091 2.799092 1.406950 0.000000 6 H 4.130971 3.554009 2.807828 2.018294 1.087640 7 H 5.263806 4.680588 3.754131 2.069275 1.095124 8 H 4.977156 3.980962 3.155877 2.071610 1.095255 9 C 4.404901 3.677150 2.786967 1.407043 2.350053 10 H 5.242199 4.663483 3.744204 2.069313 2.649323 11 H 4.087480 3.516640 2.785567 2.018241 3.264900 12 H 4.957372 3.963427 3.146116 2.071667 2.632205 13 C 1.521573 2.349492 3.199895 4.944687 5.807089 14 H 2.155416 2.594444 3.483958 5.272259 6.254284 15 H 2.164238 3.313391 4.064205 5.661749 6.540757 16 H 2.155348 2.593829 3.483873 5.278728 5.922645 17 C 1.528923 2.413517 2.572017 3.608311 4.170742 18 H 2.176332 3.365096 3.577793 4.501901 5.091665 19 H 2.164064 2.694718 2.437602 2.869806 3.344890 20 H 2.160464 2.651872 2.912941 4.043787 4.316617 21 C 1.528942 2.413642 2.571393 3.594311 4.808656 22 H 2.160457 2.651023 2.910421 4.020417 5.330496 23 H 2.164128 2.696067 2.438328 2.853245 4.115474 24 H 2.176332 3.365138 3.577829 4.491550 5.645880 6 7 8 9 10 6 H 0.000000 7 H 1.780645 0.000000 8 H 1.778592 1.781978 0.000000 9 C 3.265029 2.648132 2.633333 0.000000 10 H 3.626638 2.475041 3.037028 1.095113 0.000000 11 H 4.032677 3.626502 3.605403 1.087667 1.780806 12 H 3.605477 3.033333 2.439053 1.095243 1.782051 13 C 5.432656 6.706852 6.233225 5.778251 6.679469 14 H 6.034159 7.182635 6.571307 5.882692 6.843061 15 H 6.110914 7.358042 7.080582 6.511482 7.329271 16 H 5.418441 6.884481 6.244646 6.234638 7.167833 17 C 3.572047 4.877466 4.896531 4.808211 5.459261 18 H 4.476775 5.679233 5.897283 5.640608 6.199890 19 H 2.785659 3.915554 4.212471 4.125655 4.632728 20 H 3.533537 5.104213 4.899967 5.340938 6.038121 21 C 4.771431 5.453425 5.469143 4.130277 4.831057 22 H 5.439784 6.017571 5.843155 4.258887 5.037474 23 H 4.218418 4.615326 4.868965 3.310095 3.871760 24 H 5.515985 6.199964 6.398618 5.054550 5.635236 11 12 13 14 15 11 H 0.000000 12 H 1.778539 0.000000 13 C 5.378417 6.207154 0.000000 14 H 5.353046 6.206877 1.090010 0.000000 15 H 6.056207 7.054249 1.090494 1.771767 0.000000 16 H 5.987596 6.554116 1.090003 1.766852 1.771766 17 C 4.751795 5.470791 2.508382 3.457538 2.769956 18 H 5.491145 6.395863 2.779252 3.782149 2.594717 19 H 4.215567 4.879180 3.458217 4.292364 3.772431 20 H 5.427290 5.855889 2.742940 3.736585 3.109531 21 C 3.515529 4.861137 2.508324 2.742431 2.770383 22 H 3.457172 4.846805 2.743845 2.526171 3.111765 23 H 2.745000 4.184205 3.458226 3.739526 3.772155 24 H 4.423781 5.864263 2.778060 3.114538 2.593934 16 17 18 19 20 16 H 0.000000 17 C 2.742914 0.000000 18 H 3.117011 1.091165 0.000000 19 H 3.739203 1.091770 1.766874 0.000000 20 H 2.525662 1.090202 1.771733 1.771964 0.000000 21 C 3.457445 2.508412 2.776630 2.738739 3.457517 22 H 3.736917 3.457479 3.781149 3.732265 4.291848 23 H 4.292358 2.737610 3.105940 2.513801 3.732054 24 H 3.781466 2.777753 2.600116 3.109467 3.781457 21 22 23 24 21 C 0.000000 22 H 1.090228 0.000000 23 H 1.091765 1.772144 0.000000 24 H 1.091159 1.771688 1.766770 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551115 0.001666 -0.011065 2 8 0 -0.632958 0.002423 -1.096880 3 1 0 0.261251 0.008967 -0.730543 4 8 0 1.950982 0.003985 0.106370 5 6 0 2.719673 1.169897 -0.064722 6 1 0 2.052822 2.019283 0.064946 7 1 0 3.522514 1.222664 0.678217 8 1 0 3.160533 1.209305 -1.066558 9 6 0 2.692007 -1.179993 -0.063473 10 1 0 3.491617 -1.252182 0.681299 11 1 0 2.004518 -2.013105 0.064207 12 1 0 3.133979 -1.229602 -1.064351 13 6 0 -2.937263 -0.010004 -0.638474 14 1 0 -3.060938 -0.897409 -1.259230 15 1 0 -3.710697 -0.010706 0.130276 16 1 0 -3.071589 0.869387 -1.268341 17 6 0 -1.352354 1.261094 0.832700 18 1 0 -2.072057 1.305665 1.651652 19 1 0 -0.348861 1.272688 1.262616 20 1 0 -1.475244 2.149197 0.212448 21 6 0 -1.336682 -1.247242 0.844454 22 1 0 -1.446154 -2.142508 0.231992 23 1 0 -0.334092 -1.241031 1.276573 24 1 0 -2.057403 -1.294388 1.662357 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1641604 0.8789050 0.8144569 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0276092108 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0133973166 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002548 0.000124 -0.000949 Ang= -0.31 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257054 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006770 -0.000000141 0.000020647 2 8 -0.000000437 -0.000003905 -0.000037675 3 1 -0.000007416 0.000009329 0.000019830 4 8 0.000005794 -0.000002018 -0.000005710 5 6 -0.000002778 0.000003033 0.000004432 6 1 -0.000000709 -0.000004381 0.000000111 7 1 0.000000061 0.000000901 -0.000001434 8 1 -0.000000309 -0.000000004 -0.000000137 9 6 -0.000001127 -0.000000917 0.000001318 10 1 -0.000001565 -0.000003768 -0.000003326 11 1 -0.000005799 0.000000195 0.000000857 12 1 0.000004007 0.000002312 -0.000001257 13 6 -0.000001507 -0.000003704 -0.000003969 14 1 -0.000000476 -0.000000174 0.000000392 15 1 0.000000916 0.000000683 0.000000258 16 1 0.000002660 0.000000439 0.000000253 17 6 -0.000001010 0.000006315 -0.000004295 18 1 0.000000279 -0.000000615 0.000001147 19 1 0.000000309 0.000003072 0.000004460 20 1 0.000000793 0.000002984 -0.000001317 21 6 -0.000004888 -0.000002469 0.000011553 22 1 0.000002943 -0.000003875 -0.000001592 23 1 0.000000278 -0.000002663 -0.000003982 24 1 0.000003212 -0.000000627 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037675 RMS 0.000006484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027524 RMS 0.000004950 Search for a local minimum. Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.44D-07 DEPred=-7.33D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 4.64D-02 DXMaxT set to 5.26D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00026 0.00153 0.00302 0.00330 0.00385 Eigenvalues --- 0.00484 0.00726 0.01372 0.01675 0.02471 Eigenvalues --- 0.03500 0.04549 0.04829 0.05575 0.05577 Eigenvalues --- 0.05671 0.05679 0.05775 0.05802 0.06460 Eigenvalues --- 0.06853 0.07722 0.07777 0.08133 0.08136 Eigenvalues --- 0.13427 0.15898 0.15961 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16013 Eigenvalues --- 0.16024 0.16048 0.16053 0.16145 0.16193 Eigenvalues --- 0.16435 0.17178 0.18555 0.20094 0.29550 Eigenvalues --- 0.29801 0.31636 0.34210 0.34215 0.34233 Eigenvalues --- 0.34249 0.34606 0.34649 0.34688 0.34736 Eigenvalues --- 0.34780 0.34802 0.34811 0.34875 0.34933 Eigenvalues --- 0.35107 0.35116 0.43891 0.44468 0.44711 Eigenvalues --- 0.47609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00536421D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80583 -0.88057 2.34636 -2.13542 0.86380 Iteration 1 RMS(Cart)= 0.00441911 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68714 0.00002 0.00002 0.00006 0.00008 2.68723 R2 2.87536 0.00000 0.00001 0.00000 0.00001 2.87536 R3 2.88925 -0.00001 -0.00003 -0.00002 -0.00005 2.88919 R4 2.88928 -0.00001 -0.00001 0.00000 -0.00001 2.88927 R5 1.82616 0.00002 -0.00001 0.00008 0.00007 1.82623 R6 3.56334 0.00000 0.00002 -0.00030 -0.00028 3.56307 R7 2.65875 0.00000 -0.00002 0.00000 -0.00003 2.65872 R8 2.65893 0.00000 0.00006 -0.00002 0.00004 2.65896 R9 2.05534 0.00000 -0.00001 0.00000 0.00000 2.05534 R10 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R11 2.06973 0.00000 0.00000 0.00000 0.00000 2.06974 R12 2.06946 0.00000 -0.00001 0.00000 -0.00001 2.06945 R13 2.05539 0.00000 0.00001 0.00000 0.00001 2.05540 R14 2.06971 0.00000 -0.00001 0.00000 -0.00001 2.06970 R15 2.05982 0.00000 0.00000 0.00000 0.00000 2.05982 R16 2.06073 0.00000 0.00000 0.00001 0.00001 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05980 R18 2.06200 0.00000 0.00000 0.00001 0.00001 2.06201 R19 2.06315 0.00000 0.00001 -0.00001 0.00000 2.06315 R20 2.06018 0.00000 -0.00001 0.00000 -0.00001 2.06017 R21 2.06023 0.00000 0.00000 0.00000 0.00000 2.06023 R22 2.06314 0.00000 0.00000 0.00001 0.00001 2.06315 R23 2.06199 0.00000 0.00000 0.00000 0.00000 2.06199 A1 1.84768 -0.00001 0.00003 -0.00002 0.00000 1.84769 A2 1.91455 0.00000 0.00000 0.00001 0.00002 1.91457 A3 1.91468 0.00001 -0.00003 -0.00004 -0.00007 1.91461 A4 1.93083 0.00000 0.00002 0.00000 0.00003 1.93086 A5 1.93075 0.00000 0.00003 0.00004 0.00007 1.93081 A6 1.92392 -0.00001 -0.00005 0.00000 -0.00004 1.92388 A7 1.88390 0.00000 -0.00009 -0.00021 -0.00030 1.88360 A8 2.01909 0.00000 0.00307 -0.00054 0.00252 2.02161 A9 2.00489 0.00000 -0.00381 0.00065 -0.00316 2.00173 A10 1.97674 -0.00001 -0.00005 0.00003 0.00000 1.97675 A11 1.87305 0.00001 0.00008 -0.00002 0.00006 1.87312 A12 1.93688 0.00000 -0.00001 0.00000 -0.00001 1.93687 A13 1.94010 0.00000 0.00000 0.00001 0.00001 1.94011 A14 1.90813 0.00000 -0.00005 0.00000 -0.00006 1.90807 A15 1.90471 0.00000 0.00001 0.00001 0.00003 1.90473 A16 1.90045 0.00000 -0.00003 -0.00001 -0.00004 1.90042 A17 1.93683 0.00000 -0.00002 0.00000 -0.00003 1.93681 A18 1.87284 0.00001 -0.00005 -0.00001 -0.00006 1.87279 A19 1.94008 0.00000 -0.00001 0.00001 0.00000 1.94009 A20 1.90836 0.00000 0.00006 0.00000 0.00006 1.90842 A21 1.90060 0.00000 0.00003 0.00000 0.00003 1.90063 A22 1.90461 0.00000 -0.00001 0.00000 -0.00001 1.90460 A23 1.92243 0.00000 0.00001 -0.00002 -0.00001 1.92242 A24 1.93419 0.00000 0.00000 0.00001 0.00001 1.93420 A25 1.92235 0.00000 0.00000 0.00002 0.00002 1.92236 A26 1.89702 0.00000 -0.00001 -0.00001 -0.00002 1.89701 A27 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A28 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A29 1.94131 0.00000 -0.00001 -0.00002 -0.00002 1.94129 A30 1.92362 0.00000 0.00000 0.00002 0.00001 1.92363 A31 1.92027 0.00000 -0.00001 0.00001 0.00000 1.92027 A32 1.88627 0.00000 0.00000 0.00000 -0.00001 1.88626 A33 1.89587 0.00000 0.00003 -0.00001 0.00001 1.89588 A34 1.89546 0.00000 -0.00001 0.00001 0.00001 1.89547 A35 1.92021 -0.00001 -0.00003 0.00000 -0.00004 1.92018 A36 1.92369 0.00000 -0.00004 -0.00007 -0.00011 1.92359 A37 1.94130 0.00000 0.00002 0.00002 0.00004 1.94134 A38 1.89572 0.00000 0.00004 0.00001 0.00005 1.89577 A39 1.89577 0.00000 -0.00002 0.00002 0.00001 1.89578 A40 1.88612 0.00000 0.00003 0.00002 0.00005 1.88617 A41 3.08552 0.00001 0.00222 -0.00043 0.00177 3.08729 A42 3.09445 0.00003 -0.00358 0.00064 -0.00294 3.09151 D1 -3.14072 0.00000 -0.00036 0.00016 -0.00020 -3.14092 D2 1.05873 -0.00001 -0.00041 0.00016 -0.00025 1.05848 D3 -1.05700 0.00000 -0.00033 0.00017 -0.00016 -1.05717 D4 1.04233 0.00000 0.00008 -0.00023 -0.00015 1.04218 D5 -3.14099 0.00000 0.00007 -0.00025 -0.00017 -3.14116 D6 -1.04117 0.00000 0.00007 -0.00023 -0.00016 -1.04133 D7 3.11533 0.00000 0.00011 -0.00022 -0.00012 3.11521 D8 -1.06799 0.00000 0.00010 -0.00024 -0.00014 -1.06813 D9 1.03182 0.00000 0.00010 -0.00023 -0.00012 1.03170 D10 -1.03078 0.00000 0.00008 -0.00019 -0.00011 -1.03088 D11 1.06909 0.00000 0.00008 -0.00021 -0.00013 1.06896 D12 -3.11428 0.00000 0.00008 -0.00019 -0.00011 -3.11439 D13 3.10223 0.00000 0.00013 -0.00011 0.00002 3.10225 D14 -1.08916 0.00000 0.00012 -0.00012 0.00001 -1.08916 D15 1.00062 0.00000 0.00011 -0.00009 0.00002 1.00064 D16 1.07026 0.00000 0.00009 -0.00009 -0.00001 1.07025 D17 -3.12113 0.00000 0.00008 -0.00010 -0.00003 -3.12116 D18 -1.03135 0.00000 0.00006 -0.00007 -0.00001 -1.03136 D19 -1.07080 0.00000 0.00007 -0.00015 -0.00008 -1.07088 D20 1.02099 0.00000 0.00006 -0.00015 -0.00010 1.02089 D21 3.11077 0.00000 0.00004 -0.00012 -0.00008 3.11069 D22 -0.99840 0.00000 -0.00001 -0.00007 -0.00009 -0.99849 D23 1.09170 0.00000 -0.00001 -0.00010 -0.00011 1.09158 D24 -3.09985 0.00000 0.00002 -0.00011 -0.00010 -3.09994 D25 1.03359 0.00000 0.00002 -0.00010 -0.00008 1.03350 D26 3.12369 0.00000 0.00002 -0.00013 -0.00011 3.12358 D27 -1.06785 0.00000 0.00005 -0.00014 -0.00010 -1.06795 D28 -3.10848 0.00000 0.00003 -0.00007 -0.00003 -3.10852 D29 -1.01838 0.00000 0.00003 -0.00009 -0.00006 -1.01845 D30 1.07326 0.00000 0.00006 -0.00011 -0.00005 1.07322 D31 -1.96155 0.00000 -0.00363 -0.00003 -0.00370 -1.96525 D32 1.94584 0.00001 -0.00267 -0.00024 -0.00287 1.94297 D33 0.75325 0.00000 0.00321 -0.00034 0.00286 0.75611 D34 2.83709 0.00000 0.00319 -0.00036 0.00282 2.83991 D35 -1.32828 0.00000 0.00314 -0.00036 0.00278 -1.32550 D36 3.12025 0.00000 0.00058 0.00012 0.00070 3.12096 D37 -1.07909 0.00000 0.00056 0.00010 0.00067 -1.07843 D38 1.03872 0.00000 0.00052 0.00010 0.00062 1.03935 D39 -2.82781 0.00000 0.00066 -0.00036 0.00030 -2.82751 D40 -0.74385 0.00000 0.00068 -0.00037 0.00032 -0.74352 D41 1.33742 0.00000 0.00063 -0.00037 0.00028 1.33769 D42 1.08185 -0.00001 0.00013 -0.00027 -0.00015 1.08170 D43 -3.11737 0.00000 0.00016 -0.00028 -0.00014 -3.11751 D44 -1.03611 0.00000 0.00011 -0.00028 -0.00018 -1.03629 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.016270 0.000006 NO RMS Displacement 0.004421 0.000004 NO Predicted change in Energy=-1.278921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551235 -0.003953 -0.010977 2 8 0 0.633498 0.011745 -1.097093 3 1 0 -0.260787 -0.000309 -0.730984 4 8 0 -1.950539 -0.001647 0.105571 5 6 0 -2.726828 -1.159838 -0.082679 6 1 0 -2.066007 -2.015478 0.036296 7 1 0 -3.531168 -1.217353 0.658283 8 1 0 -3.166416 -1.182466 -1.085595 9 6 0 -2.683463 1.189569 -0.048216 10 1 0 -3.483415 1.256495 0.696672 11 1 0 -1.990526 2.016132 0.092002 12 1 0 -3.123924 1.256356 -1.048758 13 6 0 2.937650 0.016853 -0.637566 14 1 0 3.061687 0.913366 -1.245021 15 1 0 3.710771 0.006058 0.131428 16 1 0 3.072149 -0.853102 -1.280365 17 6 0 1.351869 -1.275789 0.813770 18 1 0 2.071227 -1.332721 1.632263 19 1 0 0.348198 -1.293606 1.243061 20 1 0 1.474845 -2.154542 0.180368 21 6 0 1.336562 1.232028 0.863043 22 1 0 1.446507 2.136331 0.264088 23 1 0 0.333711 1.219430 1.294428 24 1 0 2.056842 1.266825 1.681954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422018 0.000000 3 H 1.949832 0.966399 0.000000 4 O 3.503713 2.850232 1.885494 0.000000 5 C 4.432046 3.700463 2.801100 1.406936 0.000000 6 H 4.139192 3.561113 2.812196 2.018329 1.087639 7 H 5.267928 4.683638 3.755882 2.069257 1.095124 8 H 4.979952 3.983167 3.156885 2.071610 1.095258 9 C 4.399835 3.672825 2.784123 1.407062 2.350060 10 H 5.238053 4.660040 3.742070 2.069307 2.649241 11 H 4.078653 3.509560 2.781247 2.018221 3.264880 12 H 4.952018 3.958486 3.142888 2.071686 2.632297 13 C 1.521576 2.349534 3.199847 4.944389 5.811954 14 H 2.155413 2.594399 3.483945 5.271030 6.257485 15 H 2.164250 3.313443 4.064119 5.661374 6.545825 16 H 2.155361 2.593948 3.483897 5.279506 5.929305 17 C 1.528896 2.413544 2.571726 3.609831 4.177658 18 H 2.176293 3.365120 3.577505 4.503015 5.098259 19 H 2.164051 2.694746 2.437280 2.871799 3.351308 20 H 2.160436 2.651899 2.912679 4.046456 4.325816 21 C 1.528935 2.413612 2.571206 3.591761 4.809007 22 H 2.160426 2.650974 2.910369 4.016964 5.329324 23 H 2.164049 2.695876 2.437926 2.849949 4.113908 24 H 2.176357 3.365150 3.577611 4.489220 5.646779 6 7 8 9 10 6 H 0.000000 7 H 1.780609 0.000000 8 H 1.778609 1.781957 0.000000 9 C 3.265077 2.647833 2.633619 0.000000 10 H 3.626425 2.474607 3.037350 1.095108 0.000000 11 H 4.032702 3.626249 3.605618 1.087672 1.780841 12 H 3.605750 3.032998 2.439470 1.095240 1.782067 13 C 5.442522 6.711788 6.236884 5.772306 6.674353 14 H 6.042611 7.185282 6.573218 5.874980 6.835662 15 H 6.121015 7.363423 7.084450 6.505321 7.323893 16 H 5.430042 6.891649 6.250288 6.230390 7.164809 17 C 3.582385 4.885861 4.902162 4.806758 5.459501 18 H 4.486644 5.687599 5.902731 5.638532 6.199470 19 H 2.793880 3.923934 4.217523 4.126079 4.634956 20 H 3.546509 5.115358 4.908044 5.341054 6.040371 21 C 4.775697 5.453091 5.468435 4.122232 4.822910 22 H 5.443084 6.014968 5.840814 4.248593 5.026468 23 H 4.219736 4.613013 4.866673 3.302564 3.863825 24 H 5.520832 6.200395 6.398498 5.046776 5.627196 11 12 13 14 15 11 H 0.000000 12 H 1.778535 0.000000 13 C 5.368082 6.200656 0.000000 14 H 5.341215 6.198222 1.090010 0.000000 15 H 6.045390 7.047634 1.090497 1.771758 0.000000 16 H 5.978843 6.549410 1.090001 1.766852 1.771765 17 C 4.746504 5.469323 2.508386 3.457528 2.770044 18 H 5.484985 6.393809 2.779237 3.782153 2.594791 19 H 4.212948 4.879588 3.458226 4.292354 3.772500 20 H 5.423202 5.856078 2.742949 3.736557 3.109654 21 C 3.504117 4.852990 2.508378 2.742542 2.770403 22 H 3.443437 4.835986 2.743843 2.526234 3.111680 23 H 2.735442 4.176976 3.458221 3.739563 3.772184 24 H 4.412549 5.856384 2.778206 3.114776 2.594061 16 17 18 19 20 16 H 0.000000 17 C 2.742887 0.000000 18 H 3.116934 1.091168 0.000000 19 H 3.739202 1.091771 1.766872 0.000000 20 H 2.525642 1.090196 1.771739 1.771965 0.000000 21 C 3.457488 2.508348 2.776575 2.738632 3.457459 22 H 3.736944 3.457408 3.781071 3.732176 4.291783 23 H 4.292317 2.737480 3.105892 2.513602 3.731889 24 H 3.781570 2.777700 2.600061 3.109324 3.781432 21 22 23 24 21 C 0.000000 22 H 1.090229 0.000000 23 H 1.091770 1.772181 0.000000 24 H 1.091160 1.771693 1.766805 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550952 0.002322 -0.011068 2 8 0 -0.632812 0.003581 -1.096957 3 1 0 0.261321 0.012386 -0.730384 4 8 0 1.950779 0.005579 0.106737 5 6 0 2.724750 1.167861 -0.065135 6 1 0 2.062131 2.020411 0.065457 7 1 0 3.528717 1.216737 0.676853 8 1 0 3.164635 1.205306 -1.067476 9 6 0 2.686203 -1.181883 -0.063295 10 1 0 3.486036 -1.257499 0.680890 11 1 0 1.994918 -2.011731 0.065182 12 1 0 3.127144 -1.233874 -1.064503 13 6 0 -2.937107 -0.012629 -0.638401 14 1 0 -3.059092 -0.900878 -1.258285 15 1 0 -3.710512 -0.014092 0.130381 16 1 0 -3.073172 0.865885 -1.269116 17 6 0 -1.354483 1.262996 0.831322 18 1 0 -2.074238 1.307088 1.650259 19 1 0 -0.350998 1.276911 1.261193 20 1 0 -1.479048 2.150200 0.210131 21 6 0 -1.334039 -1.245227 0.845794 22 1 0 -1.441919 -2.141354 0.234307 23 1 0 -0.331364 -1.236560 1.277686 24 1 0 -2.054526 -1.292862 1.663877 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1642606 0.8790706 0.8146114 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0439814541 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 422.0297667462 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000446 -0.000018 0.000197 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745256955 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011540 0.000004478 -0.000002655 2 8 -0.000020234 -0.000014017 0.000014507 3 1 0.000012537 0.000010288 -0.000016156 4 8 0.000006235 -0.000003756 0.000001512 5 6 -0.000004780 0.000001177 0.000001943 6 1 -0.000000116 -0.000000223 -0.000001816 7 1 0.000000164 0.000000834 -0.000000149 8 1 0.000000151 0.000000819 -0.000000183 9 6 -0.000003078 -0.000001651 -0.000000609 10 1 -0.000001352 -0.000001751 -0.000002001 11 1 -0.000006765 0.000000729 -0.000000764 12 1 0.000003747 0.000001537 -0.000000845 13 6 -0.000002522 0.000002411 0.000001872 14 1 -0.000000678 0.000000007 -0.000000179 15 1 -0.000000589 -0.000000289 0.000000066 16 1 0.000001345 -0.000000139 0.000000121 17 6 -0.000000517 -0.000001241 -0.000000716 18 1 0.000000347 -0.000000726 -0.000000324 19 1 -0.000000944 0.000000022 -0.000000752 20 1 -0.000000587 0.000000396 -0.000000183 21 6 -0.000002408 0.000000234 0.000006019 22 1 0.000001582 0.000000765 0.000000432 23 1 0.000006464 0.000000806 0.000001870 24 1 0.000000458 -0.000000712 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020234 RMS 0.000004987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044918 RMS 0.000006011 Search for a local minimum. Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 9.84D-08 DEPred=-1.28D-07 R=-7.69D-01 Trust test=-7.69D-01 RLast= 8.73D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00014 0.00160 0.00243 0.00366 0.00385 Eigenvalues --- 0.00504 0.01028 0.01182 0.01730 0.02025 Eigenvalues --- 0.03007 0.04520 0.04788 0.05574 0.05580 Eigenvalues --- 0.05668 0.05718 0.05758 0.05780 0.06486 Eigenvalues --- 0.07188 0.07723 0.07771 0.08135 0.08137 Eigenvalues --- 0.15837 0.15958 0.15966 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16019 Eigenvalues --- 0.16045 0.16055 0.16110 0.16151 0.16448 Eigenvalues --- 0.16549 0.17819 0.20047 0.25516 0.29528 Eigenvalues --- 0.30126 0.31430 0.34211 0.34220 0.34234 Eigenvalues --- 0.34239 0.34631 0.34675 0.34719 0.34737 Eigenvalues --- 0.34796 0.34805 0.34814 0.34892 0.34936 Eigenvalues --- 0.35102 0.35158 0.44213 0.44453 0.45541 Eigenvalues --- 0.49563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.67735934D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46277 0.10951 -1.07229 1.10083 -0.60082 Iteration 1 RMS(Cart)= 0.01663951 RMS(Int)= 0.00007311 Iteration 2 RMS(Cart)= 0.00012953 RMS(Int)= 0.00001953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68723 0.00001 -0.00002 0.00002 0.00001 2.68723 R2 2.87536 0.00000 0.00002 -0.00001 0.00001 2.87537 R3 2.88919 0.00000 0.00003 0.00000 0.00002 2.88922 R4 2.88927 0.00000 -0.00005 0.00001 -0.00004 2.88923 R5 1.82623 -0.00001 0.00001 0.00000 0.00001 1.82624 R6 3.56307 0.00001 -0.00020 0.00000 -0.00021 3.56286 R7 2.65872 0.00000 0.00009 -0.00001 0.00008 2.65880 R8 2.65896 0.00000 -0.00015 0.00001 -0.00014 2.65882 R9 2.05534 0.00000 0.00003 0.00000 0.00002 2.05537 R10 2.06948 0.00000 -0.00001 0.00000 -0.00001 2.06948 R11 2.06974 0.00000 -0.00001 0.00000 -0.00001 2.06972 R12 2.06945 0.00000 0.00002 0.00000 0.00002 2.06947 R13 2.05540 0.00000 -0.00003 0.00000 -0.00004 2.05536 R14 2.06970 0.00000 0.00002 0.00000 0.00002 2.06972 R15 2.05982 0.00000 -0.00001 0.00000 -0.00001 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05980 0.00000 0.00001 0.00000 0.00001 2.05981 R18 2.06201 0.00000 -0.00001 0.00000 0.00000 2.06200 R19 2.06315 0.00000 -0.00001 0.00000 -0.00001 2.06314 R20 2.06017 0.00000 0.00003 0.00000 0.00003 2.06020 R21 2.06023 0.00000 -0.00004 0.00000 -0.00004 2.06019 R22 2.06315 -0.00001 0.00000 -0.00001 -0.00001 2.06314 R23 2.06199 0.00000 0.00002 -0.00001 0.00001 2.06200 A1 1.84769 0.00000 -0.00003 0.00001 -0.00002 1.84767 A2 1.91457 0.00000 0.00013 -0.00005 0.00008 1.91465 A3 1.91461 0.00001 -0.00003 -0.00001 -0.00004 1.91457 A4 1.93086 0.00000 -0.00010 0.00002 -0.00008 1.93078 A5 1.93081 -0.00001 0.00002 0.00002 0.00003 1.93085 A6 1.92388 0.00000 0.00002 0.00001 0.00003 1.92391 A7 1.88360 0.00004 0.00019 0.00015 0.00034 1.88394 A8 2.02161 0.00000 -0.00892 0.00023 -0.00871 2.01290 A9 2.00173 0.00001 0.01085 -0.00038 0.01047 2.01220 A10 1.97675 -0.00001 0.00001 -0.00004 0.00004 1.97678 A11 1.87312 0.00000 -0.00011 -0.00001 -0.00012 1.87300 A12 1.93687 0.00000 0.00000 0.00000 0.00000 1.93687 A13 1.94011 0.00000 -0.00003 0.00000 -0.00003 1.94008 A14 1.90807 0.00000 0.00014 0.00001 0.00015 1.90822 A15 1.90473 0.00000 -0.00009 0.00000 -0.00009 1.90464 A16 1.90042 0.00000 0.00009 0.00000 0.00009 1.90051 A17 1.93681 0.00000 0.00004 0.00000 0.00005 1.93685 A18 1.87279 0.00001 0.00020 0.00001 0.00021 1.87300 A19 1.94009 0.00000 0.00001 -0.00001 -0.00001 1.94008 A20 1.90842 0.00000 -0.00018 0.00000 -0.00017 1.90824 A21 1.90063 0.00000 -0.00013 0.00001 -0.00012 1.90051 A22 1.90460 0.00000 0.00005 -0.00001 0.00004 1.90464 A23 1.92242 0.00000 -0.00002 -0.00001 -0.00003 1.92239 A24 1.93420 0.00000 0.00001 0.00000 0.00001 1.93421 A25 1.92236 0.00000 0.00000 0.00002 0.00003 1.92239 A26 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A27 1.88994 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89703 0.00000 0.00000 -0.00001 0.00000 1.89703 A29 1.94129 0.00000 -0.00002 -0.00001 -0.00003 1.94126 A30 1.92363 0.00000 0.00008 0.00003 0.00011 1.92374 A31 1.92027 0.00000 -0.00003 -0.00001 -0.00004 1.92023 A32 1.88626 0.00000 -0.00011 0.00000 -0.00011 1.88616 A33 1.89588 0.00000 -0.00006 0.00000 -0.00006 1.89582 A34 1.89547 0.00000 0.00014 -0.00001 0.00013 1.89560 A35 1.92018 0.00000 0.00001 0.00002 0.00003 1.92021 A36 1.92359 0.00000 0.00006 -0.00001 0.00005 1.92364 A37 1.94134 0.00000 0.00001 -0.00002 -0.00002 1.94132 A38 1.89577 0.00000 -0.00018 0.00002 -0.00016 1.89560 A39 1.89578 0.00000 0.00006 -0.00001 0.00006 1.89584 A40 1.88617 0.00000 0.00003 0.00000 0.00003 1.88620 A41 3.08729 0.00001 -0.00444 0.00007 -0.00441 3.08289 A42 3.09151 0.00002 0.01152 0.00068 0.01218 3.10369 D1 -3.14092 0.00000 -0.00095 0.00016 -0.00079 3.14147 D2 1.05848 0.00000 -0.00088 0.00016 -0.00073 1.05775 D3 -1.05717 0.00000 -0.00097 0.00018 -0.00079 -1.05795 D4 1.04218 0.00000 -0.00026 -0.00020 -0.00046 1.04172 D5 -3.14116 0.00000 -0.00027 -0.00021 -0.00047 3.14155 D6 -1.04133 0.00000 -0.00025 -0.00020 -0.00045 -1.04179 D7 3.11521 0.00000 -0.00018 -0.00025 -0.00043 3.11479 D8 -1.06813 0.00000 -0.00018 -0.00026 -0.00044 -1.06857 D9 1.03170 0.00000 -0.00017 -0.00025 -0.00042 1.03129 D10 -1.03088 0.00000 -0.00021 -0.00021 -0.00042 -1.03130 D11 1.06896 0.00000 -0.00022 -0.00022 -0.00043 1.06853 D12 -3.11439 0.00000 -0.00020 -0.00021 -0.00041 -3.11480 D13 3.10225 0.00000 -0.00122 -0.00013 -0.00135 3.10090 D14 -1.08916 0.00000 -0.00132 -0.00012 -0.00143 -1.09059 D15 1.00064 0.00000 -0.00111 -0.00012 -0.00123 0.99941 D16 1.07025 0.00000 -0.00120 -0.00013 -0.00132 1.06893 D17 -3.12116 0.00000 -0.00129 -0.00011 -0.00140 -3.12256 D18 -1.03136 0.00000 -0.00109 -0.00011 -0.00120 -1.03256 D19 -1.07088 0.00000 -0.00116 -0.00017 -0.00133 -1.07221 D20 1.02089 0.00000 -0.00126 -0.00015 -0.00141 1.01948 D21 3.11069 0.00000 -0.00106 -0.00015 -0.00121 3.10948 D22 -0.99849 0.00000 -0.00078 -0.00017 -0.00095 -0.99944 D23 1.09158 0.00000 -0.00095 -0.00015 -0.00110 1.09048 D24 -3.09994 0.00000 -0.00087 -0.00016 -0.00103 -3.10098 D25 1.03350 0.00000 -0.00083 -0.00015 -0.00098 1.03252 D26 3.12358 0.00000 -0.00100 -0.00013 -0.00113 3.12245 D27 -1.06795 0.00000 -0.00092 -0.00014 -0.00107 -1.06901 D28 -3.10852 0.00000 -0.00093 -0.00011 -0.00104 -3.10956 D29 -1.01845 0.00000 -0.00110 -0.00008 -0.00119 -1.01963 D30 1.07322 0.00000 -0.00102 -0.00010 -0.00112 1.07209 D31 -1.96525 0.00000 0.01257 0.00077 0.01322 -1.95203 D32 1.94297 0.00001 0.01036 0.00113 0.01161 1.95458 D33 0.75611 0.00000 -0.00903 0.00028 -0.00876 0.74735 D34 2.83991 0.00000 -0.00893 0.00028 -0.00865 2.83126 D35 -1.32550 0.00000 -0.00883 0.00028 -0.00856 -1.33406 D36 3.12096 0.00000 -0.00185 -0.00011 -0.00195 3.11900 D37 -1.07843 0.00000 -0.00174 -0.00011 -0.00184 -1.08027 D38 1.03935 0.00000 -0.00165 -0.00011 -0.00175 1.03760 D39 -2.82751 0.00000 -0.00260 -0.00048 -0.00305 -2.83056 D40 -0.74352 0.00000 -0.00266 -0.00047 -0.00310 -0.74663 D41 1.33769 0.00000 -0.00247 -0.00048 -0.00292 1.33477 D42 1.08170 0.00000 -0.00064 -0.00037 -0.00104 1.08066 D43 -3.11751 0.00000 -0.00070 -0.00036 -0.00110 -3.11860 D44 -1.03629 0.00000 -0.00051 -0.00037 -0.00092 -1.03720 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.060576 0.000006 NO RMS Displacement 0.016632 0.000004 NO Predicted change in Energy=-3.658385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551966 -0.001863 -0.010298 2 8 0 0.633460 0.021963 -1.095620 3 1 0 -0.260707 0.017764 -0.729036 4 8 0 -1.951848 0.008244 0.104404 5 6 0 -2.710655 -1.161027 -0.086921 6 1 0 -2.036444 -2.006804 0.027479 7 1 0 -3.512639 -1.233710 0.655256 8 1 0 -3.151610 -1.186574 -1.089158 9 6 0 -2.702630 1.188662 -0.045779 10 1 0 -3.503936 1.240965 0.698841 11 1 0 -2.022581 2.025287 0.097674 12 1 0 -3.143609 1.252095 -1.046322 13 6 0 2.937952 0.005616 -0.638143 14 1 0 3.069661 0.900420 -1.246495 15 1 0 3.711639 -0.011610 0.130164 16 1 0 3.063879 -0.866096 -1.280304 17 6 0 1.341525 -1.271413 0.815244 18 1 0 2.061954 -1.335303 1.632277 19 1 0 0.338656 -1.279097 1.246700 20 1 0 1.454516 -2.151525 0.181845 21 6 0 1.349646 1.236480 0.863286 22 1 0 1.468495 2.139437 0.264038 23 1 0 0.346723 1.234110 1.294668 24 1 0 2.070265 1.264363 1.682169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422021 0.000000 3 H 1.950065 0.966404 0.000000 4 O 3.505705 2.850275 1.885383 0.000000 5 C 4.418084 3.687824 2.793583 1.406978 0.000000 6 H 4.110705 3.536331 2.797219 2.018289 1.087652 7 H 5.254582 4.672517 3.749335 2.069288 1.095120 8 H 4.969014 3.973331 3.152370 2.071620 1.095250 9 C 4.418166 3.686848 2.792996 1.406988 2.350063 10 H 5.254488 4.671627 3.748811 2.069283 2.648826 11 H 4.110764 3.534376 2.796032 2.018295 3.264984 12 H 4.969324 3.972644 3.152041 2.071625 2.632690 13 C 1.521579 2.349518 3.199974 4.945860 5.794107 14 H 2.155388 2.594133 3.483992 5.276027 6.245497 15 H 2.164258 3.313436 4.064310 5.663580 6.527951 16 H 2.155387 2.594165 3.483960 5.276306 5.903930 17 C 1.528909 2.413624 2.571755 3.604042 4.152861 18 H 2.176282 3.365143 3.577896 4.500013 5.075806 19 H 2.164137 2.695575 2.438158 2.865047 3.330283 20 H 2.160431 2.651434 2.911617 4.034094 4.289752 21 C 1.528913 2.413563 2.571768 3.603378 4.810092 22 H 2.160415 2.651349 2.911671 4.033140 5.336809 23 H 2.164064 2.695366 2.438000 2.864072 4.122261 24 H 2.176329 3.365127 3.577897 4.499397 5.645299 6 7 8 9 10 6 H 0.000000 7 H 1.780711 0.000000 8 H 1.778553 1.782006 0.000000 9 C 3.264993 2.648670 2.632864 0.000000 10 H 3.626605 2.475074 3.035460 1.095119 0.000000 11 H 4.032726 3.626601 3.605458 1.087651 1.780723 12 H 3.605453 3.034927 2.439058 1.095250 1.782008 13 C 5.407172 6.694695 6.221535 5.793674 6.694142 14 H 6.012260 7.176200 6.563880 5.902893 6.863853 15 H 6.085376 7.345709 7.069051 6.527974 7.345533 16 H 5.387467 6.865284 6.226681 6.244895 7.175856 17 C 3.545708 4.856946 4.880800 4.811291 5.459312 18 H 4.452320 5.660475 5.882990 5.646904 6.203837 19 H 2.767157 3.896709 4.200804 4.124289 4.627783 20 H 3.497367 5.073375 4.874729 5.337652 6.030134 21 C 4.762675 5.457741 5.472160 4.153267 4.856369 22 H 5.434324 6.028505 5.851398 4.289317 5.071624 23 H 4.217675 4.625328 4.876543 3.331279 3.896490 24 H 5.504870 6.201914 6.399635 5.076619 5.660318 11 12 13 14 15 11 H 0.000000 12 H 1.778554 0.000000 13 C 5.406236 6.221391 0.000000 14 H 5.385448 6.226433 1.090006 0.000000 15 H 6.085333 7.069334 1.090497 1.771757 0.000000 16 H 6.010907 6.563108 1.090005 1.766850 1.771767 17 C 4.764488 5.472654 2.508330 3.457468 2.770177 18 H 5.507450 6.400578 2.778533 3.781701 2.594219 19 H 4.220741 4.877607 3.458245 4.292400 3.772292 20 H 5.435352 5.851135 2.743396 3.736739 3.110709 21 C 3.546871 4.882231 2.508392 2.742729 2.770236 22 H 3.496901 4.876056 2.743433 2.525986 3.110727 23 H 2.769903 4.202734 3.458240 3.739418 3.772339 24 H 4.454326 5.884666 2.778700 3.115818 2.594405 16 17 18 19 20 16 H 0.000000 17 C 2.742646 0.000000 18 H 3.115627 1.091166 0.000000 19 H 3.739405 1.091768 1.766800 0.000000 20 H 2.525917 1.090210 1.771708 1.772058 0.000000 21 C 3.457513 2.508367 2.777193 2.738108 3.457447 22 H 3.736773 3.457434 3.781282 3.732095 4.291772 23 H 4.292351 2.738088 3.107713 2.513677 3.732037 24 H 3.781848 2.777190 2.600158 3.107618 3.781324 21 22 23 24 21 C 0.000000 22 H 1.090208 0.000000 23 H 1.091765 1.772057 0.000000 24 H 1.091165 1.771716 1.766825 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551761 -0.000025 -0.011028 2 8 0 -0.632406 -0.001525 -1.095892 3 1 0 0.261480 -0.000708 -0.728599 4 8 0 1.951984 -0.000056 0.106185 5 6 0 2.706870 1.175022 -0.063894 6 1 0 2.029650 2.016316 0.064889 7 1 0 3.508068 1.237366 0.680069 8 1 0 3.148447 1.219772 -1.065183 9 6 0 2.706959 -1.175041 -0.064220 10 1 0 3.507912 -1.237708 0.679979 11 1 0 2.029712 -2.016410 0.063924 12 1 0 3.148867 -1.219286 -1.065386 13 6 0 -2.937266 -0.001210 -0.639978 14 1 0 -3.065440 -0.885589 -1.264124 15 1 0 -3.711555 -0.000215 0.127915 16 1 0 -3.065757 0.881258 -1.266756 17 6 0 -1.346309 1.255479 0.836946 18 1 0 -2.067537 1.302455 1.654422 19 1 0 -0.343781 1.259011 1.269245 20 1 0 -1.461900 2.146235 0.219087 21 6 0 -1.345772 -1.252884 0.840728 22 1 0 -1.461064 -2.145532 0.225551 23 1 0 -0.343171 -1.254664 1.272860 24 1 0 -2.066873 -1.297701 1.658435 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639768 0.8783308 0.8139667 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.9769059436 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9627029993 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001743 0.000128 -0.000583 Ang= -0.21 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257201 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011891 0.000004784 -0.000009551 2 8 -0.000007958 -0.000008605 0.000012964 3 1 0.000011145 0.000002876 -0.000013323 4 8 0.000020140 0.000000141 0.000010744 5 6 -0.000009683 0.000000791 -0.000003312 6 1 0.000003791 0.000000578 0.000001911 7 1 -0.000000642 0.000002961 -0.000000926 8 1 0.000001369 -0.000000694 -0.000001022 9 6 -0.000008924 -0.000003204 -0.000003370 10 1 -0.000001463 -0.000002349 -0.000001746 11 1 0.000004566 -0.000001881 0.000003442 12 1 0.000002647 0.000001548 -0.000001044 13 6 -0.000001565 0.000004042 0.000000353 14 1 -0.000000393 -0.000000170 0.000000061 15 1 -0.000000991 -0.000000841 0.000000332 16 1 0.000000342 -0.000000103 0.000000088 17 6 0.000004885 -0.000002664 0.000004695 18 1 -0.000000632 -0.000001792 0.000000339 19 1 -0.000005017 0.000001935 -0.000002751 20 1 -0.000000477 0.000000232 -0.000000731 21 6 0.000003551 -0.000003860 0.000002425 22 1 0.000000706 0.000001748 0.000000133 23 1 -0.000004202 0.000004136 0.000000225 24 1 0.000000698 0.000000390 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020140 RMS 0.000005104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024577 RMS 0.000004695 Search for a local minimum. Step number 18 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.45D-07 DEPred=-3.66D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 3.10D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00054 0.00137 0.00240 0.00321 0.00384 Eigenvalues --- 0.00492 0.00905 0.01130 0.01764 0.01891 Eigenvalues --- 0.03099 0.04559 0.04797 0.05575 0.05579 Eigenvalues --- 0.05667 0.05712 0.05758 0.05778 0.06505 Eigenvalues --- 0.07364 0.07723 0.07778 0.08136 0.08136 Eigenvalues --- 0.15854 0.15954 0.15979 0.15991 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16014 0.16018 Eigenvalues --- 0.16048 0.16088 0.16101 0.16194 0.16443 Eigenvalues --- 0.16581 0.17715 0.19979 0.22024 0.29499 Eigenvalues --- 0.29844 0.31470 0.34210 0.34218 0.34232 Eigenvalues --- 0.34236 0.34627 0.34672 0.34703 0.34747 Eigenvalues --- 0.34791 0.34806 0.34812 0.34869 0.34952 Eigenvalues --- 0.35111 0.35119 0.44180 0.44468 0.45671 Eigenvalues --- 0.52298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.37036385D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66420 0.69466 -0.10954 -0.19531 -0.05401 Iteration 1 RMS(Cart)= 0.00134180 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68723 -0.00001 0.00002 -0.00001 0.00002 2.68725 R2 2.87537 0.00000 0.00000 -0.00001 -0.00001 2.87536 R3 2.88922 0.00000 -0.00001 0.00000 -0.00001 2.88921 R4 2.88923 0.00000 0.00000 0.00001 0.00001 2.88924 R5 1.82624 -0.00002 0.00002 -0.00005 -0.00004 1.82620 R6 3.56286 -0.00001 -0.00009 0.00000 -0.00009 3.56276 R7 2.65880 0.00000 -0.00001 0.00000 -0.00001 2.65879 R8 2.65882 0.00000 0.00001 0.00000 0.00001 2.65883 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.05536 0.00000 0.00000 0.00000 0.00001 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 R19 2.06314 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06019 0.00000 0.00000 0.00000 0.00001 2.06020 R22 2.06314 0.00000 0.00000 0.00000 0.00001 2.06314 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84767 0.00000 -0.00001 -0.00001 -0.00001 1.84765 A2 1.91465 0.00000 0.00001 -0.00003 -0.00002 1.91463 A3 1.91457 0.00000 -0.00001 0.00003 0.00002 1.91459 A4 1.93078 0.00000 0.00000 0.00002 0.00002 1.93080 A5 1.93085 0.00000 0.00001 -0.00002 -0.00001 1.93084 A6 1.92391 0.00000 0.00000 0.00001 0.00000 1.92391 A7 1.88394 -0.00002 -0.00012 0.00005 -0.00007 1.88387 A8 2.01290 0.00000 0.00097 -0.00019 0.00077 2.01367 A9 2.01220 0.00000 -0.00115 0.00014 -0.00102 2.01119 A10 1.97678 -0.00001 -0.00001 -0.00004 -0.00004 1.97674 A11 1.87300 0.00000 0.00001 -0.00002 -0.00001 1.87299 A12 1.93687 0.00000 0.00000 -0.00001 -0.00001 1.93686 A13 1.94008 0.00000 0.00001 0.00000 0.00001 1.94010 A14 1.90822 0.00000 -0.00002 0.00002 0.00000 1.90822 A15 1.90464 0.00000 0.00001 0.00000 0.00002 1.90466 A16 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A17 1.93685 0.00000 -0.00001 0.00000 0.00000 1.93685 A18 1.87300 -0.00001 -0.00003 -0.00001 -0.00004 1.87295 A19 1.94008 0.00000 0.00001 0.00000 0.00001 1.94009 A20 1.90824 0.00000 0.00002 0.00000 0.00002 1.90827 A21 1.90051 0.00000 0.00001 0.00000 0.00002 1.90053 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00001 0.00001 1.92240 A26 1.89701 0.00000 0.00000 0.00001 0.00000 1.89701 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A29 1.94126 0.00000 0.00000 0.00001 0.00001 1.94127 A30 1.92374 -0.00001 -0.00001 -0.00001 -0.00002 1.92372 A31 1.92023 0.00000 0.00001 -0.00001 0.00000 1.92023 A32 1.88616 0.00000 0.00000 0.00002 0.00002 1.88617 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89560 0.00000 -0.00001 0.00000 -0.00001 1.89559 A35 1.92021 0.00000 -0.00001 0.00000 0.00000 1.92020 A36 1.92364 0.00000 -0.00003 0.00002 -0.00001 1.92363 A37 1.94132 0.00000 0.00002 -0.00001 0.00000 1.94132 A38 1.89560 0.00000 0.00002 -0.00001 0.00001 1.89562 A39 1.89584 0.00000 0.00000 -0.00001 -0.00001 1.89583 A40 1.88620 0.00000 0.00001 0.00000 0.00001 1.88621 A41 3.08289 -0.00002 0.00046 -0.00050 -0.00004 3.08284 A42 3.10369 -0.00001 -0.00146 0.00054 -0.00093 3.10276 D1 3.14147 0.00000 0.00000 -0.00010 -0.00010 3.14137 D2 1.05775 0.00000 -0.00001 -0.00010 -0.00010 1.05765 D3 -1.05795 0.00000 0.00000 -0.00011 -0.00011 -1.05806 D4 1.04172 0.00000 0.00001 -0.00007 -0.00006 1.04165 D5 3.14155 0.00000 0.00000 -0.00007 -0.00006 3.14148 D6 -1.04179 0.00000 0.00001 -0.00007 -0.00006 -1.04185 D7 3.11479 0.00000 0.00002 -0.00010 -0.00008 3.11471 D8 -1.06857 0.00000 0.00001 -0.00010 -0.00008 -1.06865 D9 1.03129 0.00000 0.00002 -0.00010 -0.00008 1.03120 D10 -1.03130 0.00000 0.00002 -0.00009 -0.00007 -1.03137 D11 1.06853 0.00000 0.00002 -0.00009 -0.00007 1.06846 D12 -3.11480 0.00000 0.00002 -0.00009 -0.00007 -3.11487 D13 3.10090 0.00000 0.00009 -0.00004 0.00004 3.10094 D14 -1.09059 0.00000 0.00008 -0.00002 0.00006 -1.09053 D15 0.99941 0.00000 0.00008 -0.00004 0.00004 0.99945 D16 1.06893 0.00000 0.00009 -0.00003 0.00006 1.06899 D17 -3.12256 0.00000 0.00008 -0.00001 0.00007 -3.12249 D18 -1.03256 0.00000 0.00008 -0.00002 0.00005 -1.03251 D19 -1.07221 0.00000 0.00007 -0.00002 0.00005 -1.07216 D20 1.01948 0.00000 0.00007 0.00000 0.00007 1.01955 D21 3.10948 0.00000 0.00006 -0.00002 0.00005 3.10953 D22 -0.99944 0.00000 0.00005 -0.00011 -0.00006 -0.99950 D23 1.09048 0.00000 0.00005 -0.00010 -0.00005 1.09043 D24 -3.10098 0.00000 0.00005 -0.00010 -0.00005 -3.10102 D25 1.03252 0.00000 0.00004 -0.00011 -0.00007 1.03245 D26 3.12245 0.00000 0.00004 -0.00010 -0.00006 3.12239 D27 -1.06901 0.00000 0.00004 -0.00010 -0.00006 -1.06907 D28 -3.10956 0.00000 0.00005 -0.00010 -0.00005 -3.10961 D29 -1.01963 0.00000 0.00005 -0.00009 -0.00004 -1.01967 D30 1.07209 0.00000 0.00005 -0.00008 -0.00004 1.07205 D31 -1.95203 0.00000 -0.00126 -0.00026 -0.00154 -1.95357 D32 1.95458 0.00000 -0.00118 -0.00018 -0.00134 1.95325 D33 0.74735 0.00000 0.00105 -0.00008 0.00097 0.74832 D34 2.83126 0.00000 0.00103 -0.00008 0.00095 2.83221 D35 -1.33406 0.00000 0.00102 -0.00008 0.00095 -1.33311 D36 3.11900 0.00000 0.00032 -0.00013 0.00018 3.11918 D37 -1.08027 0.00000 0.00030 -0.00013 0.00017 -1.08010 D38 1.03760 0.00000 0.00029 -0.00013 0.00016 1.03776 D39 -2.83056 0.00000 0.00032 -0.00047 -0.00015 -2.83070 D40 -0.74663 0.00000 0.00032 -0.00048 -0.00015 -0.74678 D41 1.33477 0.00000 0.00030 -0.00048 -0.00017 1.33460 D42 1.08066 0.00000 0.00009 -0.00027 -0.00018 1.08048 D43 -3.11860 0.00000 0.00010 -0.00027 -0.00018 -3.11878 D44 -1.03720 0.00000 0.00008 -0.00028 -0.00020 -1.03741 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005627 0.000006 NO RMS Displacement 0.001342 0.000004 NO Predicted change in Energy=-2.293885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551802 -0.001929 -0.010438 2 8 0 0.633488 0.021144 -1.095952 3 1 0 -0.260704 0.016346 -0.729487 4 8 0 -1.951486 0.007093 0.104573 5 6 0 -2.711862 -1.161126 -0.086906 6 1 0 -2.038808 -2.007823 0.027520 7 1 0 -3.514014 -1.232758 0.655192 8 1 0 -3.152762 -1.186012 -1.089185 9 6 0 -2.700743 1.188512 -0.045403 10 1 0 -3.502063 1.241651 0.699140 11 1 0 -2.019603 2.024203 0.098339 12 1 0 -3.141511 1.252773 -1.045985 13 6 0 2.937895 0.006327 -0.638027 14 1 0 3.069124 0.901089 -1.246546 15 1 0 3.711449 -0.010222 0.130428 16 1 0 3.064520 -0.865439 -1.279977 17 6 0 1.341976 -1.271483 0.815248 18 1 0 2.062245 -1.334792 1.632468 19 1 0 0.338997 -1.279732 1.246441 20 1 0 1.455680 -2.151617 0.182010 21 6 0 1.348551 1.236428 0.862921 22 1 0 1.467015 2.139367 0.263566 23 1 0 0.345525 1.233523 1.294068 24 1 0 2.068966 1.264861 1.681965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422031 0.000000 3 H 1.950011 0.966385 0.000000 4 O 3.505186 2.850184 1.885334 0.000000 5 C 4.419096 3.688808 2.794195 1.406973 0.000000 6 H 4.113092 3.538370 2.798566 2.018278 1.087653 7 H 5.255520 4.673387 3.749882 2.069276 1.095120 8 H 4.969775 3.974036 3.152625 2.071623 1.095251 9 C 4.416164 3.685579 2.792084 1.406993 2.350031 10 H 5.252765 4.670629 3.748166 2.069283 2.648702 11 H 4.107551 3.532346 2.794729 2.018269 3.264944 12 H 4.967275 3.971149 3.150868 2.071633 2.632744 13 C 1.521575 2.349512 3.199922 4.945452 5.795380 14 H 2.155382 2.594090 3.483945 5.275535 6.246382 15 H 2.164252 3.313432 4.064254 5.663020 6.529222 16 H 2.155387 2.594188 3.483920 5.276230 5.905712 17 C 1.528905 2.413613 2.571632 3.603707 4.154475 18 H 2.176285 3.365143 3.577778 4.499461 5.077254 19 H 2.164121 2.695517 2.437981 2.864628 3.331610 20 H 2.160424 2.651429 2.911505 4.034204 4.292061 21 C 1.528920 2.413589 2.571783 3.602305 4.810135 22 H 2.160420 2.651400 2.911767 4.032123 5.336582 23 H 2.164066 2.695363 2.437993 2.862742 4.121778 24 H 2.176337 3.365152 3.577884 4.498241 5.645408 6 7 8 9 10 6 H 0.000000 7 H 1.780710 0.000000 8 H 1.778566 1.782004 0.000000 9 C 3.264970 2.648544 2.632900 0.000000 10 H 3.626468 2.474828 3.035402 1.095117 0.000000 11 H 4.032693 3.626450 3.605515 1.087655 1.780740 12 H 3.605531 3.034901 2.439194 1.095249 1.782016 13 C 5.409928 6.695884 6.222645 5.791632 6.692316 14 H 6.014647 7.176880 6.564496 5.900569 6.861645 15 H 6.088222 7.346923 7.070172 6.525648 7.343390 16 H 5.390598 6.867088 6.228464 6.243488 7.174729 17 C 3.548578 4.858781 4.882298 4.809976 5.458391 18 H 4.455049 5.662168 5.884372 5.645208 6.202474 19 H 2.769448 3.898394 4.201942 4.123240 4.627165 20 H 3.500855 5.076028 4.877096 5.337043 6.030000 21 C 4.764164 5.457524 5.471815 4.150197 4.853381 22 H 5.435595 6.027872 5.850677 4.286000 5.068269 23 H 4.218473 4.624581 4.875660 3.328057 3.893320 24 H 5.506492 6.201776 6.399413 5.073436 5.657106 11 12 13 14 15 11 H 0.000000 12 H 1.778555 0.000000 13 C 5.402855 6.219263 0.000000 14 H 5.381937 6.223816 1.090007 0.000000 15 H 6.081519 7.066977 1.090496 1.771758 0.000000 16 H 6.008169 6.561737 1.090005 1.766850 1.771766 17 C 4.761902 5.471536 2.508339 3.457471 2.770227 18 H 5.504352 6.399116 2.778580 3.781757 2.594317 19 H 4.218663 4.876755 3.458242 4.292383 3.772343 20 H 5.433421 5.850812 2.743382 3.736708 3.110744 21 C 3.542547 4.879021 2.508387 2.742750 2.770193 22 H 3.492431 4.872318 2.743394 2.525970 3.110618 23 H 2.765642 4.199482 3.458234 3.739415 3.772321 24 H 4.449817 5.881405 2.778724 3.115898 2.594389 16 17 18 19 20 16 H 0.000000 17 C 2.742626 0.000000 18 H 3.115635 1.091166 0.000000 19 H 3.739372 1.091770 1.766814 0.000000 20 H 2.525871 1.090209 1.771709 1.772055 0.000000 21 C 3.457514 2.508373 2.777181 2.738128 3.457451 22 H 3.736764 3.457439 3.781266 3.732118 4.291774 23 H 4.292351 2.738108 3.107714 2.513715 3.732063 24 H 3.781852 2.777184 2.600133 3.107639 3.781310 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091768 1.772069 0.000000 24 H 1.091164 1.771712 1.766831 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551571 0.000199 -0.011026 2 8 0 -0.632500 -0.000693 -1.096144 3 1 0 0.261440 0.000514 -0.729034 4 8 0 1.951653 0.000479 0.106227 5 6 0 2.708353 1.174358 -0.064030 6 1 0 2.032481 2.016714 0.064893 7 1 0 3.509798 1.235442 0.679773 8 1 0 3.149805 1.218400 -1.065406 9 6 0 2.704838 -1.175670 -0.064110 10 1 0 3.505855 -1.239382 0.679930 11 1 0 2.026326 -2.015974 0.064355 12 1 0 3.146446 -1.220791 -1.065367 13 6 0 -2.937232 -0.001437 -0.639620 14 1 0 -3.065170 -0.885711 -1.263964 15 1 0 -3.711323 -0.000990 0.128473 16 1 0 -3.066281 0.881137 -1.266133 17 6 0 -1.346392 1.255616 0.837136 18 1 0 -2.067381 1.302125 1.654850 19 1 0 -0.343719 1.259480 1.269100 20 1 0 -1.462553 2.146444 0.219489 21 6 0 -1.344853 -1.252754 0.840428 22 1 0 -1.460005 -2.145325 0.225110 23 1 0 -0.342115 -1.254232 1.272252 24 1 0 -2.065690 -1.298005 1.658343 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1640157 0.8785084 0.8141199 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 421.9927084122 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9785030014 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000029 0.000087 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257226 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010911 0.000003493 -0.000014064 2 8 0.000009184 -0.000004344 0.000012278 3 1 -0.000004314 -0.000000409 -0.000007426 4 8 0.000008859 0.000002852 0.000009257 5 6 -0.000003885 -0.000005255 -0.000002437 6 1 0.000001022 -0.000000048 0.000000988 7 1 -0.000000468 0.000001854 -0.000001316 8 1 0.000001743 -0.000000492 -0.000000756 9 6 -0.000003253 0.000001783 -0.000002002 10 1 -0.000000948 -0.000001191 -0.000001421 11 1 0.000000573 0.000000693 0.000002039 12 1 0.000001858 0.000000774 -0.000000808 13 6 0.000001018 0.000004095 0.000001434 14 1 -0.000000081 -0.000000202 0.000000293 15 1 -0.000000373 -0.000000884 0.000000342 16 1 -0.000000001 -0.000000065 -0.000000002 17 6 0.000003308 -0.000002983 0.000006374 18 1 -0.000000758 -0.000001158 0.000000036 19 1 -0.000002880 0.000001045 -0.000002937 20 1 -0.000000357 0.000000274 -0.000000574 21 6 0.000000996 -0.000003830 -0.000001971 22 1 -0.000000254 0.000001336 0.000000484 23 1 -0.000000198 0.000002988 0.000001990 24 1 0.000000119 -0.000000328 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014064 RMS 0.000003833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014782 RMS 0.000002331 Search for a local minimum. Step number 19 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -2.57D-08 DEPred=-2.29D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.13D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00061 0.00155 0.00238 0.00344 0.00383 Eigenvalues --- 0.00499 0.00709 0.01153 0.01641 0.01906 Eigenvalues --- 0.02929 0.04609 0.04844 0.05538 0.05577 Eigenvalues --- 0.05667 0.05693 0.05728 0.05780 0.06486 Eigenvalues --- 0.07421 0.07725 0.07803 0.08136 0.08139 Eigenvalues --- 0.15313 0.15928 0.15973 0.15989 0.15996 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16018 Eigenvalues --- 0.16048 0.16088 0.16119 0.16139 0.16428 Eigenvalues --- 0.16493 0.17839 0.20070 0.22350 0.29522 Eigenvalues --- 0.29786 0.31545 0.34211 0.34219 0.34232 Eigenvalues --- 0.34236 0.34620 0.34675 0.34705 0.34745 Eigenvalues --- 0.34790 0.34806 0.34811 0.34864 0.34954 Eigenvalues --- 0.35109 0.35121 0.44045 0.44480 0.45265 Eigenvalues --- 0.51804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.80003122D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52181 -0.56147 0.10729 0.03698 -0.10461 Iteration 1 RMS(Cart)= 0.00122712 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68725 -0.00001 0.00001 -0.00003 -0.00002 2.68723 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88921 0.00000 0.00000 0.00001 0.00001 2.88922 R4 2.88924 0.00000 0.00000 -0.00001 0.00000 2.88924 R5 1.82620 0.00000 -0.00002 0.00001 0.00000 1.82620 R6 3.56276 0.00000 -0.00010 -0.00008 -0.00018 3.56259 R7 2.65879 0.00000 0.00000 0.00002 0.00002 2.65881 R8 2.65883 0.00000 -0.00001 0.00001 0.00000 2.65883 R9 2.05537 0.00000 0.00000 0.00000 0.00001 2.05537 R10 2.06948 0.00000 0.00000 0.00000 0.00000 2.06947 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06201 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06314 0.00000 0.00000 0.00000 0.00000 2.06314 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84765 0.00000 -0.00001 0.00001 0.00000 1.84766 A2 1.91463 0.00000 0.00000 -0.00001 -0.00001 1.91462 A3 1.91459 0.00000 0.00001 0.00001 0.00001 1.91460 A4 1.93080 0.00000 0.00000 0.00001 0.00001 1.93081 A5 1.93084 0.00000 0.00000 -0.00002 -0.00002 1.93082 A6 1.92391 0.00000 0.00001 -0.00001 0.00000 1.92392 A7 1.88387 -0.00001 -0.00002 0.00000 -0.00002 1.88385 A8 2.01367 0.00000 -0.00048 -0.00014 -0.00063 2.01304 A9 2.01119 0.00000 0.00055 0.00004 0.00060 2.01179 A10 1.97674 0.00000 -0.00002 0.00000 -0.00001 1.97673 A11 1.87299 0.00000 -0.00002 0.00000 -0.00002 1.87298 A12 1.93686 0.00000 -0.00001 -0.00001 -0.00001 1.93685 A13 1.94010 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90822 0.00000 0.00001 0.00001 0.00002 1.90824 A15 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A16 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A17 1.93685 0.00000 0.00000 -0.00001 0.00000 1.93685 A18 1.87295 0.00000 0.00000 0.00001 0.00001 1.87296 A19 1.94009 0.00000 0.00001 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 -0.00001 1.90826 A21 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A22 1.90464 0.00000 0.00000 0.00000 0.00001 1.90465 A23 1.92239 0.00000 0.00000 0.00000 -0.00001 1.92238 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93421 A25 1.92240 0.00000 0.00000 0.00000 0.00000 1.92240 A26 1.89701 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94127 0.00000 0.00000 0.00002 0.00002 1.94129 A30 1.92372 0.00000 0.00000 -0.00002 -0.00002 1.92370 A31 1.92023 0.00000 0.00000 -0.00001 -0.00002 1.92021 A32 1.88617 0.00000 0.00000 0.00001 0.00001 1.88619 A33 1.89582 0.00000 -0.00001 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00001 0.00000 0.00001 1.89560 A35 1.92020 0.00000 0.00000 0.00001 0.00001 1.92021 A36 1.92363 0.00001 0.00000 0.00003 0.00003 1.92366 A37 1.94132 0.00000 0.00000 -0.00002 -0.00002 1.94131 A38 1.89562 0.00000 -0.00001 -0.00001 -0.00002 1.89560 A39 1.89583 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88621 0.00000 0.00001 -0.00001 0.00000 1.88621 A41 3.08284 -0.00001 -0.00052 -0.00013 -0.00065 3.08219 A42 3.10276 0.00000 0.00065 0.00009 0.00074 3.10350 D1 3.14137 0.00000 -0.00012 -0.00002 -0.00013 3.14124 D2 1.05765 0.00000 -0.00011 -0.00003 -0.00014 1.05751 D3 -1.05806 0.00000 -0.00012 -0.00003 -0.00015 -1.05821 D4 1.04165 0.00000 -0.00006 0.00001 -0.00005 1.04161 D5 3.14148 0.00000 -0.00006 0.00002 -0.00004 3.14144 D6 -1.04185 0.00000 -0.00006 0.00002 -0.00004 -1.04189 D7 3.11471 0.00000 -0.00007 0.00002 -0.00005 3.11466 D8 -1.06865 0.00000 -0.00007 0.00003 -0.00004 -1.06869 D9 1.03120 0.00000 -0.00007 0.00002 -0.00004 1.03116 D10 -1.03137 0.00000 -0.00006 0.00001 -0.00005 -1.03142 D11 1.06846 0.00000 -0.00006 0.00001 -0.00005 1.06841 D12 -3.11487 0.00000 -0.00006 0.00001 -0.00005 -3.11492 D13 3.10094 0.00000 -0.00010 0.00005 -0.00005 3.10089 D14 -1.09053 0.00000 -0.00010 0.00006 -0.00004 -1.09057 D15 0.99945 0.00000 -0.00009 0.00004 -0.00005 0.99939 D16 1.06899 0.00000 -0.00009 0.00003 -0.00006 1.06893 D17 -3.12249 0.00000 -0.00009 0.00005 -0.00004 -3.12253 D18 -1.03251 0.00000 -0.00008 0.00002 -0.00006 -1.03256 D19 -1.07216 0.00000 -0.00009 0.00005 -0.00004 -1.07220 D20 1.01955 0.00000 -0.00009 0.00007 -0.00002 1.01953 D21 3.10953 0.00000 -0.00008 0.00004 -0.00004 3.10949 D22 -0.99950 0.00000 -0.00011 0.00000 -0.00010 -0.99961 D23 1.09043 0.00000 -0.00012 0.00002 -0.00010 1.09033 D24 -3.10102 0.00000 -0.00011 0.00002 -0.00010 -3.10112 D25 1.03245 0.00000 -0.00012 0.00001 -0.00011 1.03235 D26 3.12239 0.00000 -0.00013 0.00003 -0.00010 3.12228 D27 -1.06907 0.00000 -0.00012 0.00003 -0.00010 -1.06917 D28 -3.10961 0.00000 -0.00012 0.00001 -0.00011 -3.10972 D29 -1.01967 0.00000 -0.00013 0.00003 -0.00011 -1.01978 D30 1.07205 0.00000 -0.00012 0.00002 -0.00010 1.07196 D31 -1.95357 0.00000 0.00057 0.00019 0.00074 -1.95284 D32 1.95325 0.00000 0.00042 0.00028 0.00072 1.95397 D33 0.74832 0.00000 -0.00037 0.00017 -0.00021 0.74811 D34 2.83221 0.00000 -0.00037 0.00017 -0.00020 2.83201 D35 -1.33311 0.00000 -0.00036 0.00017 -0.00020 -1.33330 D36 3.11918 0.00000 -0.00006 0.00008 0.00003 3.11921 D37 -1.08010 0.00000 -0.00006 0.00009 0.00004 -1.08007 D38 1.03776 0.00000 -0.00005 0.00009 0.00004 1.03780 D39 -2.83070 0.00000 -0.00032 -0.00029 -0.00060 -2.83130 D40 -0.74678 0.00000 -0.00032 -0.00029 -0.00061 -0.74738 D41 1.33460 0.00000 -0.00032 -0.00028 -0.00059 1.33401 D42 1.08048 0.00000 -0.00015 -0.00012 -0.00027 1.08020 D43 -3.11878 0.00000 -0.00015 -0.00012 -0.00028 -3.11906 D44 -1.03741 0.00000 -0.00015 -0.00011 -0.00027 -1.03767 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004206 0.000006 NO RMS Displacement 0.001227 0.000004 NO Predicted change in Energy=-4.232027D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551716 -0.001735 -0.010498 2 8 0 0.633498 0.021887 -1.096070 3 1 0 -0.260714 0.017634 -0.729650 4 8 0 -1.951297 0.007643 0.104592 5 6 0 -2.710511 -1.161292 -0.087213 6 1 0 -2.036582 -2.007336 0.026919 7 1 0 -3.512550 -1.233949 0.654904 8 1 0 -3.151427 -1.186316 -1.089480 9 6 0 -2.701772 1.188346 -0.044945 10 1 0 -3.503259 1.240291 0.699501 11 1 0 -2.021540 2.024691 0.099300 12 1 0 -3.142461 1.252613 -1.045562 13 6 0 2.937858 0.005482 -0.637992 14 1 0 3.069740 0.900072 -1.246620 15 1 0 3.711350 -0.011501 0.130517 16 1 0 3.063929 -0.866455 -1.279819 17 6 0 1.340920 -1.271063 0.815298 18 1 0 2.061108 -1.334860 1.632551 19 1 0 0.337913 -1.278510 1.246442 20 1 0 1.453986 -2.151329 0.182125 21 6 0 1.349316 1.236851 0.862730 22 1 0 1.468577 2.139653 0.263326 23 1 0 0.346232 1.234796 1.293749 24 1 0 2.069647 1.264771 1.681866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422023 0.000000 3 H 1.949990 0.966384 0.000000 4 O 3.504916 2.850081 1.885240 0.000000 5 C 4.417809 3.687832 2.793581 1.406984 0.000000 6 H 4.110927 3.536690 2.797608 2.018278 1.087657 7 H 5.254323 4.672553 3.749385 2.069276 1.095118 8 H 4.968601 3.973092 3.152014 2.071631 1.095250 9 C 4.416972 3.686396 2.792516 1.406994 2.350034 10 H 5.253523 4.671332 3.748528 2.069281 2.648579 11 H 4.109334 3.534029 2.795701 2.018278 3.264959 12 H 4.967902 3.971789 3.151101 2.071636 2.632860 13 C 1.521575 2.349506 3.199909 4.945228 5.793858 14 H 2.155377 2.594060 3.483946 5.275701 6.245378 15 H 2.164255 3.313428 4.064238 5.662739 6.527613 16 H 2.155390 2.594207 3.483899 5.275712 5.903677 17 C 1.528911 2.413606 2.571544 3.602622 4.152188 18 H 2.176307 3.365145 3.577722 4.498486 5.075043 19 H 2.164110 2.695508 2.437885 2.863301 3.329454 20 H 2.160418 2.651386 2.911345 4.032756 4.289026 21 C 1.528918 2.413593 2.571840 3.602745 4.809956 22 H 2.160425 2.651461 2.911943 4.033138 5.337030 23 H 2.164085 2.695349 2.438034 2.863327 4.122132 24 H 2.176324 3.365147 3.577896 4.498462 5.644939 6 7 8 9 10 6 H 0.000000 7 H 1.780724 0.000000 8 H 1.778567 1.782009 0.000000 9 C 3.264969 2.648520 2.632919 0.000000 10 H 3.626374 2.474659 3.035236 1.095117 0.000000 11 H 4.032705 3.626367 3.605608 1.087656 1.780735 12 H 3.605614 3.035052 2.439341 1.095249 1.782013 13 C 5.407273 6.694441 6.221223 5.792780 6.693402 14 H 6.012441 7.176098 6.563583 5.902327 6.863487 15 H 6.085460 7.345345 7.068684 6.526757 7.344475 16 H 5.387429 6.865005 6.226491 6.244232 7.175239 17 C 3.545583 4.856261 4.880220 4.809581 5.457690 18 H 4.452117 5.659650 5.882350 5.644961 6.201949 19 H 2.767065 3.895891 4.200062 4.122225 4.625808 20 H 3.496983 5.072631 4.874224 5.336226 6.028685 21 C 4.763154 5.457635 5.471704 4.151811 4.855321 22 H 5.435030 6.028776 5.851204 4.288569 5.071317 23 H 4.218303 4.625259 4.875980 3.329352 3.895092 24 H 5.505148 6.201546 6.399047 5.074855 5.658880 11 12 13 14 15 11 H 0.000000 12 H 1.778560 0.000000 13 C 5.405223 6.220268 0.000000 14 H 5.384923 6.225443 1.090006 0.000000 15 H 6.083838 7.067947 1.090497 1.771761 0.000000 16 H 6.010216 6.562363 1.090005 1.766849 1.771764 17 C 4.762436 5.471055 2.508353 3.457478 2.770264 18 H 5.505040 6.398784 2.778592 3.781783 2.594356 19 H 4.218304 4.875742 3.458243 4.292372 3.772357 20 H 5.433717 5.849902 2.743411 3.736713 3.110823 21 C 3.544882 4.880357 2.508367 2.742743 2.770149 22 H 3.495860 4.874597 2.743328 2.525910 3.110488 23 H 2.767126 4.200436 3.458231 3.739386 3.772319 24 H 4.451944 5.882608 2.778730 3.115962 2.594368 16 17 18 19 20 16 H 0.000000 17 C 2.742624 0.000000 18 H 3.115598 1.091166 0.000000 19 H 3.739378 1.091771 1.766821 0.000000 20 H 2.525886 1.090211 1.771709 1.772061 0.000000 21 C 3.457501 2.508377 2.777224 2.738103 3.457447 22 H 3.736728 3.457449 3.781284 3.732124 4.291775 23 H 4.292364 2.738184 3.107849 2.513765 3.732113 24 H 3.781838 2.777128 2.600113 3.107535 3.781269 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091769 1.772059 0.000000 24 H 1.091164 1.771711 1.766832 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551472 0.000054 -0.011029 2 8 0 -0.632528 -0.000924 -1.096243 3 1 0 0.261445 -0.000356 -0.729214 4 8 0 1.951484 0.000110 0.106190 5 6 0 2.706953 1.174809 -0.063953 6 1 0 2.030169 2.016433 0.065005 7 1 0 3.508302 1.236675 0.679886 8 1 0 3.148388 1.219395 -1.065312 9 6 0 2.705938 -1.175225 -0.064166 10 1 0 3.507144 -1.237984 0.679750 11 1 0 2.028381 -2.016272 0.064489 12 1 0 3.147439 -1.219945 -1.065489 13 6 0 -2.937205 -0.000375 -0.639467 14 1 0 -3.065769 -0.884246 -1.264253 15 1 0 -3.711211 0.000171 0.128710 16 1 0 -3.065764 0.882602 -1.265514 17 6 0 -1.345360 1.254933 0.837714 18 1 0 -2.066247 1.301580 1.655509 19 1 0 -0.342643 1.257881 1.269585 20 1 0 -1.460947 2.146124 0.220480 21 6 0 -1.345513 -1.253443 0.839804 22 1 0 -1.461436 -2.145649 0.224102 23 1 0 -0.342701 -1.255883 1.271453 24 1 0 -2.066242 -1.298532 1.657825 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1640261 0.8785955 0.8141930 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0003011431 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9860946309 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 -0.000012 -0.000022 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257234 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006564 0.000002635 -0.000010754 2 8 0.000008516 -0.000001918 0.000008852 3 1 -0.000004874 -0.000002139 -0.000006868 4 8 0.000001601 0.000003719 0.000010649 5 6 -0.000000200 -0.000003436 -0.000003198 6 1 -0.000000428 0.000000912 0.000000586 7 1 -0.000000273 0.000001056 -0.000001109 8 1 0.000001566 -0.000000376 -0.000000665 9 6 -0.000001244 0.000001129 -0.000002430 10 1 -0.000000648 -0.000000561 -0.000001099 11 1 0.000000076 -0.000000510 0.000001504 12 1 0.000001312 0.000000364 -0.000000610 13 6 0.000001598 0.000001456 0.000001453 14 1 0.000000292 0.000000040 0.000000378 15 1 -0.000000535 -0.000000589 0.000000229 16 1 -0.000000112 -0.000000070 -0.000000131 17 6 0.000001427 -0.000001982 0.000003873 18 1 -0.000000636 -0.000000037 -0.000000230 19 1 -0.000000512 0.000000501 -0.000001473 20 1 -0.000000059 -0.000000420 -0.000000146 21 6 0.000000641 -0.000001128 -0.000000732 22 1 -0.000000519 0.000000311 0.000000314 23 1 -0.000000197 0.000000830 0.000001134 24 1 -0.000000228 0.000000213 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010754 RMS 0.000002903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009382 RMS 0.000001432 Search for a local minimum. Step number 20 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.78D-09 DEPred=-4.23D-09 R= 1.84D+00 Trust test= 1.84D+00 RLast= 2.11D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00065 0.00158 0.00224 0.00355 0.00376 Eigenvalues --- 0.00420 0.00504 0.01192 0.01748 0.01922 Eigenvalues --- 0.02719 0.04715 0.04962 0.05571 0.05605 Eigenvalues --- 0.05656 0.05680 0.05745 0.05778 0.06510 Eigenvalues --- 0.07442 0.07725 0.07817 0.08134 0.08140 Eigenvalues --- 0.15128 0.15948 0.15974 0.15988 0.15996 Eigenvalues --- 0.16002 0.16002 0.16009 0.16017 0.16020 Eigenvalues --- 0.16045 0.16103 0.16129 0.16257 0.16453 Eigenvalues --- 0.16485 0.17828 0.19977 0.23032 0.29441 Eigenvalues --- 0.29754 0.31579 0.34211 0.34218 0.34231 Eigenvalues --- 0.34235 0.34632 0.34679 0.34727 0.34757 Eigenvalues --- 0.34792 0.34806 0.34811 0.34857 0.34953 Eigenvalues --- 0.35110 0.35221 0.43736 0.44452 0.44863 Eigenvalues --- 0.52932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.64732013D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62620 -0.58321 -0.16651 0.14372 -0.02019 Iteration 1 RMS(Cart)= 0.00142046 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68723 -0.00001 -0.00001 -0.00001 -0.00001 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88922 0.00000 0.00000 0.00000 0.00001 2.88923 R4 2.88924 0.00000 0.00000 0.00000 0.00001 2.88924 R5 1.82620 0.00000 0.00000 0.00000 0.00000 1.82620 R6 3.56259 0.00000 -0.00009 -0.00001 -0.00010 3.56249 R7 2.65881 0.00000 0.00000 0.00001 0.00001 2.65882 R8 2.65883 0.00000 0.00002 0.00000 0.00002 2.65885 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.05537 0.00000 0.00001 0.00000 0.00000 2.05538 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00001 0.00000 0.00000 2.06020 R22 2.06314 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84766 0.00000 0.00000 0.00001 0.00001 1.84767 A2 1.91462 0.00000 -0.00001 0.00000 -0.00002 1.91461 A3 1.91460 0.00000 0.00001 0.00000 0.00001 1.91462 A4 1.93081 0.00000 0.00002 0.00000 0.00002 1.93082 A5 1.93082 0.00000 -0.00002 0.00000 -0.00002 1.93080 A6 1.92392 0.00000 0.00000 -0.00001 -0.00001 1.92391 A7 1.88385 0.00000 -0.00006 0.00003 -0.00004 1.88381 A8 2.01304 0.00000 0.00077 -0.00022 0.00055 2.01359 A9 2.01179 0.00000 -0.00103 0.00009 -0.00093 2.01086 A10 1.97673 0.00000 -0.00001 -0.00002 -0.00003 1.97670 A11 1.87298 0.00000 0.00001 0.00000 0.00000 1.87298 A12 1.93685 0.00000 -0.00001 0.00000 -0.00001 1.93684 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90824 0.00000 -0.00001 0.00000 0.00000 1.90824 A15 1.90466 0.00000 0.00001 0.00000 0.00001 1.90467 A16 1.90052 0.00000 -0.00001 0.00000 0.00000 1.90052 A17 1.93685 0.00000 -0.00001 0.00000 -0.00001 1.93684 A18 1.87296 0.00000 -0.00002 0.00000 -0.00002 1.87294 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00002 0.00000 0.00002 1.90828 A21 1.90053 0.00000 0.00001 0.00000 0.00002 1.90054 A22 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A23 1.92238 0.00000 0.00000 0.00000 0.00000 1.92238 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A25 1.92240 0.00000 0.00000 0.00000 0.00000 1.92240 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94129 0.00000 0.00002 0.00000 0.00002 1.94131 A30 1.92370 0.00000 -0.00003 -0.00001 -0.00004 1.92366 A31 1.92021 0.00000 -0.00001 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00002 0.00000 0.00003 1.88621 A33 1.89582 0.00000 0.00001 0.00000 0.00001 1.89583 A34 1.89560 0.00000 -0.00001 0.00000 -0.00001 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92022 A36 1.92366 0.00000 0.00001 0.00000 0.00000 1.92366 A37 1.94131 0.00000 -0.00001 0.00000 -0.00001 1.94130 A38 1.89560 0.00000 0.00001 0.00000 0.00001 1.89561 A39 1.89582 0.00000 -0.00001 0.00000 -0.00001 1.89582 A40 1.88621 0.00000 0.00000 0.00000 -0.00001 1.88620 A41 3.08219 0.00000 0.00017 0.00002 0.00019 3.08238 A42 3.10350 0.00000 -0.00114 0.00005 -0.00109 3.10241 D1 3.14124 0.00000 0.00001 0.00004 0.00005 3.14129 D2 1.05751 0.00000 -0.00001 0.00004 0.00003 1.05754 D3 -1.05821 0.00000 0.00000 0.00005 0.00005 -1.05816 D4 1.04161 0.00000 0.00002 0.00000 0.00002 1.04163 D5 3.14144 0.00000 0.00003 0.00000 0.00002 3.14147 D6 -1.04189 0.00000 0.00002 0.00000 0.00002 -1.04187 D7 3.11466 0.00000 0.00002 0.00000 0.00002 3.11468 D8 -1.06869 0.00000 0.00002 0.00000 0.00002 -1.06867 D9 1.03116 0.00000 0.00002 0.00000 0.00002 1.03118 D10 -1.03142 0.00000 0.00001 -0.00001 0.00001 -1.03142 D11 1.06841 0.00000 0.00002 -0.00001 0.00001 1.06842 D12 -3.11492 0.00000 0.00002 -0.00001 0.00001 -3.11491 D13 3.10089 0.00000 0.00014 0.00001 0.00015 3.10104 D14 -1.09057 0.00000 0.00016 0.00001 0.00017 -1.09040 D15 0.99939 0.00000 0.00012 0.00001 0.00013 0.99953 D16 1.06893 0.00000 0.00013 0.00000 0.00013 1.06907 D17 -3.12253 0.00000 0.00015 0.00000 0.00015 -3.12237 D18 -1.03256 0.00000 0.00011 0.00000 0.00012 -1.03245 D19 -1.07220 0.00000 0.00014 0.00001 0.00015 -1.07205 D20 1.01953 0.00000 0.00016 0.00001 0.00017 1.01970 D21 3.10949 0.00000 0.00013 0.00001 0.00013 3.10962 D22 -0.99961 0.00000 0.00005 0.00002 0.00007 -0.99954 D23 1.09033 0.00000 0.00007 0.00002 0.00008 1.09041 D24 -3.10112 0.00000 0.00006 0.00001 0.00008 -3.10104 D25 1.03235 0.00000 0.00005 0.00003 0.00008 1.03243 D26 3.12228 0.00000 0.00007 0.00003 0.00010 3.12238 D27 -1.06917 0.00000 0.00007 0.00003 0.00009 -1.06908 D28 -3.10972 0.00000 0.00006 0.00002 0.00008 -3.10963 D29 -1.01978 0.00000 0.00008 0.00002 0.00010 -1.01968 D30 1.07196 0.00000 0.00007 0.00002 0.00009 1.07205 D31 -1.95284 0.00000 -0.00131 -0.00026 -0.00157 -1.95441 D32 1.95397 0.00000 -0.00110 -0.00008 -0.00118 1.95279 D33 0.74811 0.00000 0.00105 0.00011 0.00116 0.74927 D34 2.83201 0.00000 0.00104 0.00011 0.00115 2.83316 D35 -1.33330 0.00000 0.00103 0.00011 0.00114 -1.33216 D36 3.11921 0.00000 0.00028 -0.00001 0.00027 3.11949 D37 -1.08007 0.00000 0.00027 -0.00001 0.00026 -1.07980 D38 1.03780 0.00000 0.00026 -0.00001 0.00025 1.03806 D39 -2.83130 0.00000 0.00000 -0.00040 -0.00040 -2.83170 D40 -0.74738 0.00000 0.00000 -0.00040 -0.00040 -0.74778 D41 1.33401 0.00000 -0.00001 -0.00040 -0.00042 1.33359 D42 1.08020 0.00000 -0.00005 -0.00014 -0.00019 1.08001 D43 -3.11906 0.00000 -0.00005 -0.00014 -0.00019 -3.11926 D44 -1.03767 0.00000 -0.00007 -0.00014 -0.00021 -1.03788 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.005372 0.000006 NO RMS Displacement 0.001421 0.000004 NO Predicted change in Energy=-7.345085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551573 -0.001917 -0.010614 2 8 0 0.633440 0.020868 -1.096266 3 1 0 -0.260788 0.015988 -0.729893 4 8 0 -1.951047 0.006692 0.104891 5 6 0 -2.711782 -1.161237 -0.087044 6 1 0 -2.039059 -2.008185 0.027486 7 1 0 -3.514209 -1.232678 0.654770 8 1 0 -3.152343 -1.185801 -1.089478 9 6 0 -2.699969 1.188374 -0.044793 10 1 0 -3.501639 1.241264 0.699387 11 1 0 -2.018698 2.023822 0.099765 12 1 0 -3.140220 1.253303 -1.045558 13 6 0 2.937774 0.006339 -0.637966 14 1 0 3.069014 0.900984 -1.246652 15 1 0 3.711199 -0.009979 0.130624 16 1 0 3.064597 -0.865550 -1.279711 17 6 0 1.341675 -1.271327 0.815291 18 1 0 2.061728 -1.334428 1.632715 19 1 0 0.338564 -1.279551 1.246180 20 1 0 1.455614 -2.151569 0.182242 21 6 0 1.348129 1.236594 0.862484 22 1 0 1.466666 2.139437 0.262993 23 1 0 0.345039 1.233754 1.293490 24 1 0 2.068421 1.265190 1.681630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422015 0.000000 3 H 1.949958 0.966384 0.000000 4 O 3.504535 2.850010 1.885186 0.000000 5 C 4.418830 3.688688 2.794009 1.406987 0.000000 6 H 4.113296 3.538662 2.798776 2.018283 1.087655 7 H 5.255441 4.673383 3.749827 2.069270 1.095117 8 H 4.969140 3.973443 3.151934 2.071635 1.095250 9 C 4.415152 3.685143 2.791675 1.407004 2.350020 10 H 5.252099 4.670397 3.747966 2.069281 2.648462 11 H 4.106414 3.532159 2.794633 2.018270 3.264944 12 H 4.965844 3.970136 3.149877 2.071643 2.632928 13 C 1.521575 2.349511 3.199897 4.944937 5.795190 14 H 2.155376 2.594078 3.483940 5.275172 6.246203 15 H 2.164255 3.313429 4.064215 5.662329 6.528971 16 H 2.155391 2.594207 3.483905 5.275852 5.905628 17 C 1.528914 2.413590 2.571509 3.602779 4.154135 18 H 2.176322 3.365141 3.577655 4.498356 5.076807 19 H 2.164087 2.695384 2.437726 2.863438 3.331081 20 H 2.160418 2.651422 2.911414 4.033536 4.291907 21 C 1.528921 2.413602 2.571800 3.601551 4.809789 22 H 2.160432 2.651449 2.911865 4.031670 5.336328 23 H 2.164092 2.695404 2.438044 2.861898 4.121409 24 H 2.176323 3.365147 3.577871 4.497338 5.645006 6 7 8 9 10 6 H 0.000000 7 H 1.780720 0.000000 8 H 1.778573 1.782007 0.000000 9 C 3.264967 2.648371 2.633005 0.000000 10 H 3.626224 2.474376 3.035241 1.095115 0.000000 11 H 4.032705 3.626207 3.605708 1.087658 1.780746 12 H 3.605729 3.034977 2.439530 1.095247 1.782021 13 C 5.410175 6.695850 6.222104 5.790785 6.691755 14 H 6.014907 7.176820 6.563890 5.899849 6.861219 15 H 6.088427 7.346853 7.069612 6.524560 7.342624 16 H 5.390889 6.867146 6.228089 6.242903 7.174325 17 C 3.548656 4.858690 4.881767 4.808820 5.457493 18 H 4.455016 5.661961 5.883788 5.643785 6.201317 19 H 2.769335 3.898182 4.201252 4.121886 4.626083 20 H 3.501036 5.076099 4.876807 5.336256 6.029353 21 C 4.764332 5.457360 5.471051 4.148803 4.852511 22 H 5.435838 6.027749 5.849926 4.284868 5.067662 23 H 4.218632 4.624397 4.874881 3.326429 3.892293 24 H 5.506593 6.201576 6.398654 5.071881 5.656053 11 12 13 14 15 11 H 0.000000 12 H 1.778560 0.000000 13 C 5.401953 6.217963 0.000000 14 H 5.381302 6.222472 1.090006 0.000000 15 H 6.080215 7.065496 1.090497 1.771762 0.000000 16 H 6.007604 6.560802 1.090005 1.766849 1.771762 17 C 4.760471 5.470274 2.508369 3.457491 2.770273 18 H 5.502513 6.397637 2.778687 3.781857 2.594455 19 H 4.217016 4.875382 3.458238 4.292354 3.772393 20 H 5.432452 5.849986 2.743375 3.736693 3.110746 21 C 3.540761 4.877108 2.508356 2.742724 2.770138 22 H 3.491099 4.870415 2.743354 2.525929 3.110537 23 H 2.763411 4.197447 3.458228 3.739398 3.772289 24 H 4.447737 5.879425 2.778669 3.115873 2.594300 16 17 18 19 20 16 H 0.000000 17 C 2.742654 0.000000 18 H 3.115737 1.091165 0.000000 19 H 3.739355 1.091771 1.766837 0.000000 20 H 2.525862 1.090211 1.771712 1.772055 0.000000 21 C 3.457496 2.508374 2.777163 2.738143 3.457446 22 H 3.736746 3.457451 3.781266 3.732124 4.291780 23 H 4.292370 2.738136 3.107676 2.513758 3.732112 24 H 3.781793 2.777160 2.600086 3.107688 3.781261 21 22 23 24 21 C 0.000000 22 H 1.090213 0.000000 23 H 1.091770 1.772070 0.000000 24 H 1.091164 1.771708 1.766830 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551319 0.000265 -0.011043 2 8 0 -0.632541 -0.000130 -1.096388 3 1 0 0.261473 0.000986 -0.729458 4 8 0 1.951249 0.000613 0.106354 5 6 0 2.708393 1.174189 -0.064132 6 1 0 2.032937 2.016822 0.065191 7 1 0 3.510195 1.234824 0.679319 8 1 0 3.149407 1.218138 -1.065704 9 6 0 2.703979 -1.175826 -0.064083 10 1 0 3.505415 -1.239547 0.679500 11 1 0 2.025274 -2.015876 0.065049 12 1 0 3.144967 -1.221388 -1.065592 13 6 0 -2.937152 -0.001088 -0.639258 14 1 0 -3.065242 -0.885067 -1.263987 15 1 0 -3.711035 -0.001010 0.129045 16 1 0 -3.066387 0.881780 -1.265319 17 6 0 -1.345871 1.255294 0.837646 18 1 0 -2.066556 1.301439 1.655647 19 1 0 -0.343022 1.258938 1.269204 20 1 0 -1.462253 2.146399 0.220437 21 6 0 -1.344428 -1.253078 0.839797 22 1 0 -1.459794 -2.145378 0.224122 23 1 0 -0.341583 -1.254819 1.271375 24 1 0 -2.065063 -1.298646 1.657873 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1640486 0.8787350 0.8143138 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0126080002 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9983995830 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000020 0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257244 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001615 0.000001053 -0.000004892 2 8 0.000006451 -0.000001242 0.000004380 3 1 -0.000002882 -0.000000832 -0.000005432 4 8 -0.000008608 0.000001962 0.000010885 5 6 0.000004448 -0.000002151 -0.000003436 6 1 -0.000001086 0.000000428 0.000000047 7 1 -0.000000365 -0.000000083 -0.000000836 8 1 0.000000887 -0.000000459 -0.000000676 9 6 0.000003383 0.000001745 -0.000002680 10 1 -0.000000417 0.000000276 -0.000000588 11 1 -0.000001869 0.000000346 0.000000070 12 1 0.000000386 0.000000114 -0.000000459 13 6 0.000000736 -0.000000127 0.000000695 14 1 0.000000737 0.000000430 0.000000278 15 1 -0.000000472 -0.000000284 0.000000401 16 1 -0.000000354 0.000000104 -0.000000026 17 6 -0.000000084 -0.000001080 -0.000000034 18 1 -0.000000482 0.000000660 0.000000060 19 1 0.000000972 -0.000000935 0.000000118 20 1 -0.000000144 -0.000000021 0.000000672 21 6 -0.000000955 0.000000317 -0.000000356 22 1 -0.000000453 -0.000000242 0.000000038 23 1 0.000002195 -0.000000278 0.000001249 24 1 -0.000000410 0.000000299 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010885 RMS 0.000002375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012394 RMS 0.000001993 Search for a local minimum. Step number 21 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.89D-09 DEPred=-7.35D-09 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.37D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00065 0.00142 0.00185 0.00328 0.00378 Eigenvalues --- 0.00405 0.00499 0.01209 0.01662 0.02094 Eigenvalues --- 0.02484 0.04733 0.04785 0.05573 0.05604 Eigenvalues --- 0.05664 0.05696 0.05777 0.05796 0.06520 Eigenvalues --- 0.07566 0.07728 0.07857 0.08133 0.08143 Eigenvalues --- 0.15236 0.15960 0.15974 0.15995 0.15997 Eigenvalues --- 0.16002 0.16004 0.16009 0.16021 0.16022 Eigenvalues --- 0.16048 0.16103 0.16135 0.16303 0.16482 Eigenvalues --- 0.16516 0.17925 0.19937 0.22276 0.29399 Eigenvalues --- 0.29735 0.31526 0.34210 0.34218 0.34230 Eigenvalues --- 0.34235 0.34632 0.34675 0.34714 0.34767 Eigenvalues --- 0.34792 0.34806 0.34814 0.34856 0.34979 Eigenvalues --- 0.35110 0.35224 0.43803 0.44461 0.45066 Eigenvalues --- 0.52044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.20461342D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.25056 -1.06297 -0.52629 0.54392 -0.20522 Iteration 1 RMS(Cart)= 0.00239385 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 -0.00003 0.00000 -0.00003 2.68719 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00002 0.00000 0.00002 2.88925 R4 2.88924 0.00000 -0.00001 0.00000 0.00000 2.88924 R5 1.82620 0.00001 0.00001 -0.00001 0.00000 1.82621 R6 3.56249 0.00001 -0.00017 -0.00001 -0.00018 3.56230 R7 2.65882 0.00000 0.00003 0.00000 0.00003 2.65885 R8 2.65885 0.00000 -0.00001 0.00000 -0.00001 2.65884 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06947 0.00000 -0.00001 0.00000 -0.00001 2.06947 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.05538 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 -0.00001 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00001 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84767 0.00000 0.00001 0.00000 0.00001 1.84768 A2 1.91461 0.00000 0.00000 0.00000 0.00000 1.91461 A3 1.91462 0.00000 0.00001 0.00000 0.00001 1.91462 A4 1.93082 0.00000 0.00000 -0.00001 -0.00001 1.93082 A5 1.93080 0.00000 -0.00001 0.00000 -0.00001 1.93079 A6 1.92391 0.00000 -0.00001 0.00000 0.00000 1.92390 A7 1.88381 0.00001 0.00004 0.00000 0.00004 1.88385 A8 2.01359 -0.00001 -0.00148 -0.00014 -0.00162 2.01197 A9 2.01086 0.00000 0.00144 -0.00009 0.00135 2.01220 A10 1.97670 0.00001 -0.00002 0.00000 -0.00001 1.97669 A11 1.87298 0.00000 -0.00002 -0.00002 -0.00004 1.87294 A12 1.93684 0.00000 -0.00001 0.00000 -0.00001 1.93683 A13 1.94009 0.00000 -0.00001 0.00001 0.00000 1.94009 A14 1.90824 0.00000 0.00003 0.00000 0.00003 1.90827 A15 1.90467 0.00000 -0.00001 0.00000 -0.00001 1.90466 A16 1.90052 0.00000 0.00002 0.00000 0.00002 1.90054 A17 1.93684 0.00000 0.00000 0.00000 0.00000 1.93684 A18 1.87294 0.00000 0.00003 -0.00001 0.00002 1.87296 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90828 0.00000 -0.00002 0.00000 -0.00002 1.90826 A21 1.90054 0.00000 -0.00001 0.00000 -0.00001 1.90054 A22 1.90465 0.00000 0.00001 0.00000 0.00001 1.90466 A23 1.92238 0.00000 -0.00001 0.00000 0.00000 1.92238 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A25 1.92240 0.00000 0.00001 0.00000 0.00000 1.92240 A26 1.89702 0.00000 0.00001 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00002 -0.00001 0.00001 1.94132 A30 1.92366 0.00000 -0.00002 0.00001 -0.00001 1.92365 A31 1.92021 0.00000 -0.00001 0.00000 -0.00001 1.92020 A32 1.88621 0.00000 0.00001 -0.00001 0.00000 1.88621 A33 1.89583 0.00000 -0.00001 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00002 0.00000 0.00002 1.89561 A35 1.92022 0.00000 0.00001 -0.00001 0.00001 1.92022 A36 1.92366 0.00000 0.00002 0.00000 0.00003 1.92369 A37 1.94130 0.00000 -0.00001 0.00001 -0.00001 1.94129 A38 1.89561 0.00000 -0.00003 0.00000 -0.00003 1.89558 A39 1.89582 0.00000 0.00001 0.00000 0.00000 1.89582 A40 1.88620 0.00000 0.00000 0.00000 0.00000 1.88620 A41 3.08238 0.00001 -0.00077 0.00007 -0.00071 3.08168 A42 3.10241 0.00000 0.00159 0.00011 0.00170 3.10411 D1 3.14129 0.00000 -0.00009 0.00004 -0.00005 3.14124 D2 1.05754 0.00000 -0.00010 0.00005 -0.00005 1.05749 D3 -1.05816 0.00000 -0.00010 0.00004 -0.00006 -1.05822 D4 1.04163 0.00000 -0.00006 0.00004 -0.00001 1.04162 D5 3.14147 0.00000 -0.00005 0.00004 -0.00001 3.14146 D6 -1.04187 0.00000 -0.00005 0.00004 -0.00001 -1.04188 D7 3.11468 0.00000 -0.00005 0.00004 -0.00001 3.11467 D8 -1.06867 0.00000 -0.00004 0.00004 0.00000 -1.06867 D9 1.03118 0.00000 -0.00004 0.00004 0.00000 1.03118 D10 -1.03142 0.00000 -0.00007 0.00004 -0.00002 -1.03144 D11 1.06842 0.00000 -0.00006 0.00004 -0.00002 1.06840 D12 -3.11491 0.00000 -0.00006 0.00004 -0.00002 -3.11494 D13 3.10104 0.00000 -0.00012 0.00001 -0.00010 3.10094 D14 -1.09040 0.00000 -0.00011 0.00001 -0.00010 -1.09050 D15 0.99953 0.00000 -0.00011 0.00002 -0.00010 0.99943 D16 1.06907 0.00000 -0.00014 0.00002 -0.00012 1.06895 D17 -3.12237 0.00000 -0.00013 0.00001 -0.00012 -3.12249 D18 -1.03245 0.00000 -0.00013 0.00002 -0.00011 -1.03256 D19 -1.07205 0.00000 -0.00011 0.00002 -0.00009 -1.07214 D20 1.01970 0.00000 -0.00011 0.00002 -0.00009 1.01961 D21 3.10962 0.00000 -0.00011 0.00002 -0.00008 3.10954 D22 -0.99954 0.00000 -0.00011 0.00001 -0.00010 -0.99964 D23 1.09041 0.00000 -0.00012 0.00001 -0.00011 1.09030 D24 -3.10104 0.00000 -0.00012 0.00001 -0.00010 -3.10115 D25 1.03243 0.00000 -0.00010 0.00001 -0.00009 1.03234 D26 3.12238 0.00000 -0.00011 0.00001 -0.00010 3.12228 D27 -1.06908 0.00000 -0.00010 0.00001 -0.00009 -1.06917 D28 -3.10963 0.00000 -0.00011 0.00001 -0.00011 -3.10974 D29 -1.01968 0.00000 -0.00012 0.00000 -0.00012 -1.01980 D30 1.07205 0.00000 -0.00012 0.00001 -0.00011 1.07194 D31 -1.95441 0.00000 0.00141 -0.00017 0.00124 -1.95317 D32 1.95279 0.00000 0.00150 0.00013 0.00164 1.95443 D33 0.74927 0.00000 -0.00071 0.00033 -0.00039 0.74888 D34 2.83316 0.00000 -0.00070 0.00032 -0.00038 2.83279 D35 -1.33216 0.00000 -0.00069 0.00033 -0.00036 -1.33252 D36 3.11949 0.00000 -0.00012 0.00003 -0.00008 3.11940 D37 -1.07980 0.00000 -0.00010 0.00003 -0.00007 -1.07987 D38 1.03806 0.00000 -0.00009 0.00004 -0.00005 1.03801 D39 -2.83170 0.00000 -0.00119 -0.00035 -0.00154 -2.83325 D40 -0.74778 0.00000 -0.00120 -0.00036 -0.00156 -0.74934 D41 1.33359 0.00000 -0.00117 -0.00036 -0.00153 1.33206 D42 1.08001 0.00000 -0.00045 -0.00004 -0.00049 1.07952 D43 -3.11926 0.00000 -0.00046 -0.00005 -0.00051 -3.11976 D44 -1.03788 0.00000 -0.00043 -0.00005 -0.00048 -1.03836 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.008517 0.000006 NO RMS Displacement 0.002394 0.000004 NO Predicted change in Energy=-4.594758D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551559 -0.001663 -0.010547 2 8 0 0.633221 0.022088 -1.095984 3 1 0 -0.260948 0.018388 -0.729444 4 8 0 -1.951173 0.008041 0.105177 5 6 0 -2.709373 -1.161380 -0.087821 6 1 0 -2.034877 -2.006958 0.026432 7 1 0 -3.511941 -1.234982 0.653624 8 1 0 -3.149455 -1.186237 -1.090456 9 6 0 -2.702519 1.188224 -0.044144 10 1 0 -3.504951 1.238734 0.699380 11 1 0 -2.023205 2.025030 0.101745 12 1 0 -3.142045 1.253062 -1.045233 13 6 0 2.937636 0.004679 -0.638198 14 1 0 3.069890 0.899026 -1.247103 15 1 0 3.711206 -0.012471 0.130227 16 1 0 3.063204 -0.867507 -1.279788 17 6 0 1.340214 -1.270642 0.815672 18 1 0 2.060431 -1.334565 1.632884 19 1 0 0.337227 -1.277427 1.246871 20 1 0 1.452782 -2.151152 0.182745 21 6 0 1.349924 1.237283 0.862352 22 1 0 1.469592 2.139857 0.262683 23 1 0 0.346898 1.235913 1.293514 24 1 0 2.070381 1.265044 1.681384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421999 0.000000 3 H 1.949973 0.966386 0.000000 4 O 3.504656 2.849925 1.885089 0.000000 5 C 4.416611 3.686451 2.792547 1.407004 0.000000 6 H 4.109148 3.534910 2.796462 2.018273 1.087657 7 H 5.253687 4.671586 3.748703 2.069275 1.095114 8 H 4.966784 3.970984 3.150384 2.071646 1.095248 9 C 4.417481 3.686923 2.792744 1.407000 2.350020 10 H 5.254605 4.672047 3.748912 2.069278 2.648241 11 H 4.110843 3.535948 2.796969 2.018278 3.264961 12 H 4.967377 3.971210 3.150375 2.071642 2.633130 13 C 1.521577 2.349511 3.199915 4.945005 5.792350 14 H 2.155374 2.594073 3.483960 5.275754 6.244124 15 H 2.164258 3.313425 4.064234 5.662471 6.526206 16 H 2.155395 2.594220 3.483916 5.275290 5.901676 17 C 1.528925 2.413590 2.571517 3.601813 4.150589 18 H 2.176337 3.365138 3.577692 4.497715 5.073642 19 H 2.164088 2.695426 2.437780 2.862283 3.328158 20 H 2.160421 2.651377 2.911333 4.031753 4.286768 21 C 1.528921 2.413596 2.571854 3.602998 4.809814 22 H 2.160435 2.651497 2.911995 4.033742 5.337112 23 H 2.164112 2.695376 2.438074 2.863728 4.122607 24 H 2.176317 3.365137 3.577896 4.498597 5.644791 6 7 8 9 10 6 H 0.000000 7 H 1.780740 0.000000 8 H 1.778568 1.782018 0.000000 9 C 3.264952 2.648390 2.632980 0.000000 10 H 3.626085 2.474149 3.034860 1.095115 0.000000 11 H 4.032708 3.626097 3.605831 1.087656 1.780730 12 H 3.605830 3.035342 2.439729 1.095248 1.782016 13 C 5.405026 6.693475 6.218962 5.793533 6.694695 14 H 6.010431 7.175462 6.561486 5.903511 6.865328 15 H 6.083274 7.344544 7.066573 6.527476 7.345909 16 H 5.384699 6.863356 6.223709 6.244710 7.175933 17 C 3.543487 4.854991 4.878276 4.809261 5.457666 18 H 4.450208 5.658639 5.880603 5.644694 6.202159 19 H 2.765604 3.894847 4.198614 4.121432 4.625272 20 H 3.494137 5.070460 4.871620 5.335675 6.028047 21 C 4.762430 5.458333 5.470952 4.152883 4.857610 22 H 5.434444 6.029763 5.850596 4.290251 5.074328 23 H 4.218360 4.626599 4.875921 3.330246 3.897402 24 H 5.504363 6.202317 6.398325 5.075817 5.661215 11 12 13 14 15 11 H 0.000000 12 H 1.778567 0.000000 13 C 5.407336 6.219861 0.000000 14 H 5.387661 6.225290 1.090005 0.000000 15 H 6.085696 7.067555 1.090496 1.771765 0.000000 16 H 6.012234 6.561779 1.090007 1.766848 1.771761 17 C 4.762744 5.470164 2.508374 3.457495 2.770276 18 H 5.505211 6.397960 2.778647 3.781833 2.594411 19 H 4.217721 4.874674 3.458238 4.292354 3.772366 20 H 5.434109 5.848849 2.743419 3.736722 3.110819 21 C 3.546416 4.880258 2.508345 2.742717 2.770116 22 H 3.498387 4.874859 2.743306 2.525880 3.110449 23 H 2.767743 4.200328 3.458233 3.739373 3.772303 24 H 4.453120 5.882514 2.778689 3.115931 2.594309 16 17 18 19 20 16 H 0.000000 17 C 2.742656 0.000000 18 H 3.115663 1.091162 0.000000 19 H 3.739384 1.091771 1.766835 0.000000 20 H 2.525907 1.090213 1.771709 1.772067 0.000000 21 C 3.457490 2.508379 2.777219 2.738097 3.457447 22 H 3.736717 3.457461 3.781289 3.732118 4.291786 23 H 4.292386 2.738217 3.107850 2.513791 3.732157 24 H 3.781801 2.777104 2.600081 3.107537 3.781236 21 22 23 24 21 C 0.000000 22 H 1.090212 0.000000 23 H 1.091771 1.772052 0.000000 24 H 1.091165 1.771710 1.766829 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551337 -0.000060 -0.011056 2 8 0 -0.632333 -0.000474 -1.096188 3 1 0 0.261618 -0.000615 -0.729100 4 8 0 1.951344 -0.000173 0.106595 5 6 0 2.705709 1.175183 -0.064092 6 1 0 2.028311 2.016214 0.065506 7 1 0 3.507622 1.237629 0.679085 8 1 0 3.146251 1.220218 -1.065821 9 6 0 2.706738 -1.174837 -0.064261 10 1 0 3.508931 -1.236519 0.678678 11 1 0 2.030164 -2.016493 0.065579 12 1 0 3.147026 -1.219511 -1.066119 13 6 0 -2.937043 0.000661 -0.639557 14 1 0 -3.065955 -0.882608 -1.265121 15 1 0 -3.711085 0.000876 0.128584 16 1 0 -3.065195 0.884240 -1.264841 17 6 0 -1.344714 1.253985 0.838822 18 1 0 -2.065587 1.300233 1.656647 19 1 0 -0.341990 1.256087 1.270682 20 1 0 -1.459899 2.145768 0.222364 21 6 0 -1.346010 -1.254394 0.838700 22 1 0 -1.462313 -2.146018 0.222225 23 1 0 -0.343229 -1.257704 1.270422 24 1 0 -2.066815 -1.299848 1.656634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1640054 0.8787083 0.8142929 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0102807987 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9960729904 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 0.000016 -0.000085 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257253 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001698 -0.000000790 0.000004341 2 8 0.000004516 0.000000351 -0.000003864 3 1 -0.000000737 -0.000000540 -0.000003414 4 8 -0.000014615 0.000000716 0.000014784 5 6 0.000009048 0.000000389 -0.000005131 6 1 -0.000002635 -0.000000356 -0.000000451 7 1 -0.000000558 -0.000000524 -0.000000454 8 1 0.000000371 -0.000000390 -0.000000548 9 6 0.000006518 0.000001174 -0.000003868 10 1 -0.000000042 0.000000660 -0.000000009 11 1 -0.000001513 0.000000287 -0.000000829 12 1 -0.000000705 -0.000000361 -0.000000188 13 6 -0.000000399 -0.000001514 -0.000000852 14 1 0.000001032 0.000000304 0.000000436 15 1 -0.000000605 0.000000082 0.000000454 16 1 -0.000000477 0.000000205 0.000000155 17 6 -0.000001263 0.000001494 -0.000003659 18 1 0.000000201 0.000000927 0.000000808 19 1 0.000001625 -0.000001249 0.000001253 20 1 -0.000000085 -0.000000265 0.000000910 21 6 -0.000001064 0.000001350 0.000000384 22 1 -0.000000349 -0.000000864 -0.000000166 23 1 0.000000623 -0.000001571 -0.000000376 24 1 -0.000000586 0.000000486 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014784 RMS 0.000003165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006773 RMS 0.000001823 Search for a local minimum. Step number 22 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -9.53D-09 DEPred=-4.59D-10 R= 2.07D+01 Trust test= 2.07D+01 RLast= 4.54D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00072 0.00090 0.00172 0.00324 0.00382 Eigenvalues --- 0.00408 0.00499 0.01262 0.01656 0.02146 Eigenvalues --- 0.02339 0.04565 0.04794 0.05575 0.05609 Eigenvalues --- 0.05666 0.05706 0.05777 0.05926 0.06584 Eigenvalues --- 0.07536 0.07726 0.07894 0.08132 0.08145 Eigenvalues --- 0.15638 0.15965 0.15987 0.15995 0.16001 Eigenvalues --- 0.16002 0.16004 0.16015 0.16022 0.16038 Eigenvalues --- 0.16053 0.16103 0.16146 0.16470 0.16550 Eigenvalues --- 0.16899 0.18001 0.19766 0.22413 0.29485 Eigenvalues --- 0.29796 0.31540 0.34211 0.34219 0.34231 Eigenvalues --- 0.34238 0.34638 0.34672 0.34704 0.34766 Eigenvalues --- 0.34797 0.34806 0.34814 0.34876 0.34997 Eigenvalues --- 0.35112 0.35293 0.43989 0.44532 0.45499 Eigenvalues --- 0.52431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.08851199D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.86759 0.04094 -1.82543 0.96368 -0.04678 Iteration 1 RMS(Cart)= 0.00080660 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68719 0.00000 -0.00002 0.00000 -0.00002 2.68717 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88925 0.00000 0.00001 0.00000 0.00001 2.88926 R4 2.88924 0.00000 0.00001 0.00000 0.00000 2.88925 R5 1.82621 0.00001 0.00000 0.00000 0.00000 1.82621 R6 3.56230 0.00001 -0.00009 0.00005 -0.00004 3.56226 R7 2.65885 0.00000 0.00002 0.00000 0.00002 2.65887 R8 2.65884 0.00000 0.00001 0.00001 0.00002 2.65886 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06947 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06021 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00002 0.00000 0.00002 1.84770 A2 1.91461 0.00000 -0.00001 0.00000 -0.00001 1.91461 A3 1.91462 0.00000 0.00001 0.00000 0.00000 1.91463 A4 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A5 1.93079 0.00000 -0.00001 0.00000 -0.00001 1.93078 A6 1.92390 0.00000 -0.00001 0.00000 -0.00001 1.92389 A7 1.88385 0.00000 0.00002 -0.00001 0.00001 1.88386 A8 2.01197 -0.00001 -0.00029 -0.00006 -0.00035 2.01162 A9 2.01220 0.00000 -0.00027 -0.00025 -0.00053 2.01168 A10 1.97669 0.00001 -0.00004 0.00000 -0.00004 1.97665 A11 1.87294 0.00000 -0.00001 0.00002 0.00000 1.87295 A12 1.93683 0.00000 -0.00001 0.00000 -0.00001 1.93681 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00001 0.00000 0.00000 1.90827 A15 1.90466 0.00000 0.00001 -0.00001 0.00000 1.90466 A16 1.90054 0.00000 0.00001 0.00000 0.00001 1.90055 A17 1.93684 0.00000 -0.00001 0.00000 -0.00001 1.93683 A18 1.87296 0.00000 -0.00002 0.00002 0.00000 1.87295 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00001 0.00000 0.00000 1.90826 A21 1.90054 0.00000 0.00001 0.00000 0.00001 1.90054 A22 1.90466 0.00000 0.00001 0.00000 0.00000 1.90466 A23 1.92238 0.00000 0.00000 0.00000 0.00001 1.92238 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A25 1.92240 0.00000 0.00000 -0.00001 -0.00001 1.92240 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89703 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94132 0.00000 0.00000 0.00000 0.00001 1.94133 A30 1.92365 0.00000 -0.00002 0.00000 -0.00002 1.92363 A31 1.92020 0.00000 0.00000 0.00000 0.00000 1.92020 A32 1.88621 0.00000 0.00001 0.00000 0.00001 1.88622 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89583 A34 1.89561 0.00000 0.00000 -0.00001 -0.00001 1.89560 A35 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A36 1.92369 0.00000 0.00000 0.00001 0.00001 1.92369 A37 1.94129 0.00000 0.00000 -0.00001 0.00000 1.94129 A38 1.89558 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88620 0.00000 -0.00001 0.00000 0.00000 1.88619 A41 3.08168 0.00000 0.00016 0.00005 0.00020 3.08188 A42 3.10411 0.00000 -0.00024 0.00006 -0.00018 3.10393 D1 3.14124 0.00000 0.00012 0.00007 0.00019 3.14143 D2 1.05749 0.00000 0.00011 0.00007 0.00018 1.05767 D3 -1.05822 0.00000 0.00012 0.00007 0.00019 -1.05803 D4 1.04162 0.00000 0.00005 0.00003 0.00008 1.04169 D5 3.14146 0.00000 0.00005 0.00003 0.00008 3.14154 D6 -1.04188 0.00000 0.00005 0.00003 0.00008 -1.04180 D7 3.11467 0.00000 0.00005 0.00003 0.00008 3.11475 D8 -1.06867 0.00000 0.00005 0.00003 0.00009 -1.06859 D9 1.03118 0.00000 0.00005 0.00003 0.00008 1.03126 D10 -1.03144 0.00000 0.00003 0.00004 0.00007 -1.03137 D11 1.06840 0.00000 0.00003 0.00004 0.00007 1.06847 D12 -3.11494 0.00000 0.00003 0.00004 0.00007 -3.11487 D13 3.10094 0.00000 0.00010 0.00003 0.00012 3.10106 D14 -1.09050 0.00000 0.00010 0.00003 0.00013 -1.09037 D15 0.99943 0.00000 0.00009 0.00002 0.00011 0.99954 D16 1.06895 0.00000 0.00007 0.00003 0.00010 1.06905 D17 -3.12249 0.00000 0.00008 0.00003 0.00011 -3.12238 D18 -1.03256 0.00000 0.00007 0.00003 0.00009 -1.03247 D19 -1.07214 0.00000 0.00009 0.00002 0.00012 -1.07202 D20 1.01961 0.00000 0.00010 0.00002 0.00012 1.01973 D21 3.10954 0.00000 0.00008 0.00002 0.00011 3.10964 D22 -0.99964 0.00000 0.00007 0.00000 0.00007 -0.99957 D23 1.09030 0.00000 0.00007 0.00001 0.00008 1.09038 D24 -3.10115 0.00000 0.00007 0.00001 0.00008 -3.10107 D25 1.03234 0.00000 0.00009 0.00000 0.00009 1.03243 D26 3.12228 0.00000 0.00010 0.00000 0.00010 3.12238 D27 -1.06917 0.00000 0.00009 0.00000 0.00009 -1.06907 D28 -3.10974 0.00000 0.00008 0.00000 0.00008 -3.10966 D29 -1.01980 0.00000 0.00008 0.00001 0.00009 -1.01971 D30 1.07194 0.00000 0.00008 0.00001 0.00009 1.07203 D31 -1.95317 0.00000 -0.00110 -0.00015 -0.00125 -1.95442 D32 1.95443 0.00000 -0.00037 0.00024 -0.00014 1.95429 D33 0.74888 0.00000 0.00095 0.00046 0.00141 0.75029 D34 2.83279 0.00000 0.00095 0.00047 0.00141 2.83420 D35 -1.33252 0.00000 0.00095 0.00046 0.00141 -1.33111 D36 3.11940 0.00000 0.00016 0.00000 0.00016 3.11956 D37 -1.07987 0.00000 0.00015 0.00000 0.00016 -1.07972 D38 1.03801 0.00000 0.00016 -0.00001 0.00015 1.03816 D39 -2.83325 0.00000 -0.00116 -0.00037 -0.00153 -2.83477 D40 -0.74934 0.00000 -0.00117 -0.00036 -0.00153 -0.75087 D41 1.33206 0.00000 -0.00117 -0.00036 -0.00153 1.33053 D42 1.07952 0.00000 -0.00036 0.00001 -0.00035 1.07917 D43 -3.11976 0.00000 -0.00037 0.00001 -0.00035 -3.12012 D44 -1.03836 0.00000 -0.00037 0.00002 -0.00035 -1.03872 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003484 0.000006 NO RMS Displacement 0.000807 0.000004 NO Predicted change in Energy=-6.868223D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551475 -0.001798 -0.010519 2 8 0 0.632855 0.021498 -1.095711 3 1 0 -0.261220 0.017734 -0.728941 4 8 0 -1.951281 0.007765 0.105966 5 6 0 -2.709811 -1.161299 -0.087962 6 1 0 -2.035844 -2.007199 0.027005 7 1 0 -3.513249 -1.234557 0.652572 8 1 0 -3.148769 -1.185890 -1.091096 9 6 0 -2.702005 1.188279 -0.043952 10 1 0 -3.505380 1.238834 0.698547 11 1 0 -2.022574 2.024787 0.103093 12 1 0 -3.140202 1.253599 -1.045592 13 6 0 2.937398 0.004905 -0.638507 14 1 0 3.069246 0.899244 -1.247511 15 1 0 3.711159 -0.011967 0.129732 16 1 0 3.063060 -0.867294 -1.280063 17 6 0 1.340738 -1.270728 0.815941 18 1 0 2.061102 -1.334251 1.633053 19 1 0 0.337814 -1.277810 1.247284 20 1 0 1.453530 -2.151297 0.183139 21 6 0 1.349666 1.237206 0.862263 22 1 0 1.468813 2.139735 0.262419 23 1 0 0.346779 1.235536 1.293754 24 1 0 2.070377 1.265353 1.681056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421987 0.000000 3 H 1.949968 0.966388 0.000000 4 O 3.504705 2.849908 1.885066 0.000000 5 C 4.416899 3.686188 2.792234 1.407014 0.000000 6 H 4.109975 3.535259 2.796623 2.018284 1.087656 7 H 5.254599 4.671654 3.748667 2.069272 1.095112 8 H 4.966086 3.969696 3.149254 2.071653 1.095247 9 C 4.416955 3.686308 2.792277 1.407009 2.350003 10 H 5.254876 4.671858 3.748784 2.069277 2.648050 11 H 4.110204 3.535760 2.796946 2.018284 3.264957 12 H 4.965806 3.969451 3.148994 2.071647 2.633254 13 C 1.521578 2.349517 3.199923 4.945042 5.792591 14 H 2.155379 2.594125 3.483961 5.275636 6.244029 15 H 2.164258 3.313425 4.064234 5.662525 6.526654 16 H 2.155392 2.594192 3.483941 5.275454 5.901998 17 C 1.528930 2.413578 2.571588 3.602222 4.151622 18 H 2.176346 3.365130 3.577718 4.498025 5.074783 19 H 2.164081 2.695343 2.437774 2.862738 3.329336 20 H 2.160427 2.651416 2.911521 4.032400 4.288007 21 C 1.528923 2.413591 2.571768 3.602743 4.809897 22 H 2.160438 2.651465 2.911820 4.033214 5.336712 23 H 2.164120 2.695416 2.438032 2.863450 4.122706 24 H 2.176318 3.365127 3.577846 4.498463 5.645199 6 7 8 9 10 6 H 0.000000 7 H 1.780740 0.000000 8 H 1.778567 1.782020 0.000000 9 C 3.264948 2.648282 2.633018 0.000000 10 H 3.625912 2.473831 3.034679 1.095113 0.000000 11 H 4.032727 3.625930 3.605946 1.087656 1.780731 12 H 3.605951 3.035432 2.439928 1.095247 1.782019 13 C 5.405979 6.694326 6.218059 5.792818 6.694751 14 H 6.011136 7.175839 6.560180 5.902494 6.864997 15 H 6.084369 7.345758 7.065913 6.526824 7.346190 16 H 5.385780 6.864241 6.222863 6.244143 7.176007 17 C 3.544872 4.856870 4.878490 4.809355 5.458621 18 H 4.451654 5.660802 5.880966 5.644705 6.203209 19 H 2.766829 3.896953 4.199135 4.121818 4.626528 20 H 3.495837 5.072443 4.872047 5.335992 6.029049 21 C 4.762930 5.459077 5.470184 4.152066 4.857806 22 H 5.434621 6.029843 5.849260 4.288922 5.073897 23 H 4.218635 4.627342 4.875415 3.329681 3.897874 24 H 5.505137 6.203564 6.397883 5.075157 5.661722 11 12 13 14 15 11 H 0.000000 12 H 1.778567 0.000000 13 C 5.406590 6.217892 0.000000 14 H 5.386800 6.222828 1.090006 0.000000 15 H 6.084799 7.065706 1.090496 1.771767 0.000000 16 H 6.011732 6.560001 1.090007 1.766848 1.771761 17 C 4.762399 5.469585 2.508382 3.457507 2.770245 18 H 5.504574 6.397318 2.778708 3.781866 2.594436 19 H 4.217554 4.874619 3.458237 4.292352 3.772365 20 H 5.434095 5.848545 2.743388 3.736724 3.110703 21 C 3.545225 4.878431 2.508340 2.742685 2.770142 22 H 3.496910 4.872283 2.743339 2.525885 3.110554 23 H 2.766664 4.199036 3.458235 3.739378 3.772302 24 H 4.451849 5.880891 2.778638 3.115812 2.594286 16 17 18 19 20 16 H 0.000000 17 C 2.742697 0.000000 18 H 3.115801 1.091161 0.000000 19 H 3.739381 1.091770 1.766840 0.000000 20 H 2.525908 1.090213 1.771711 1.772062 0.000000 21 C 3.457484 2.508377 2.777166 2.738137 3.457449 22 H 3.736722 3.457462 3.781273 3.732121 4.291792 23 H 4.292389 2.738177 3.107706 2.513792 3.732158 24 H 3.781776 2.777139 2.600064 3.107670 3.781237 21 22 23 24 21 C 0.000000 22 H 1.090214 0.000000 23 H 1.091773 1.772057 0.000000 24 H 1.091165 1.771709 1.766828 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551301 0.000004 -0.011079 2 8 0 -0.632054 0.000107 -1.095990 3 1 0 0.261816 -0.000005 -0.728701 4 8 0 1.951407 -0.000015 0.107215 5 6 0 2.706107 1.175009 -0.064355 6 1 0 2.029245 2.016347 0.066044 7 1 0 3.508916 1.237076 0.677882 8 1 0 3.145492 1.219848 -1.066601 9 6 0 2.706167 -1.174994 -0.064349 10 1 0 3.509328 -1.236755 0.677533 11 1 0 2.029473 -2.016379 0.066617 12 1 0 3.145092 -1.220080 -1.066785 13 6 0 -2.936873 0.000423 -0.639877 14 1 0 -3.065407 -0.882792 -1.265595 15 1 0 -3.711079 0.000316 0.128099 16 1 0 -3.065135 0.884056 -1.265062 17 6 0 -1.345248 1.253933 0.839116 18 1 0 -2.066239 1.299734 1.656861 19 1 0 -0.342574 1.256295 1.271091 20 1 0 -1.460672 2.145816 0.222848 21 6 0 -1.345779 -1.254444 0.838467 22 1 0 -1.461589 -2.145975 0.221762 23 1 0 -0.343124 -1.257497 1.270489 24 1 0 -2.066810 -1.300330 1.656177 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639510 0.8787352 0.8143216 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0125720455 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9983640816 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000009 0.000004 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257269 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004691 -0.000001820 0.000013424 2 8 0.000002469 0.000000932 -0.000012247 3 1 0.000001341 0.000000213 -0.000000392 4 8 -0.000020629 -0.000001191 0.000016322 5 6 0.000011838 0.000002065 -0.000006293 6 1 -0.000002366 -0.000000269 -0.000000763 7 1 -0.000000627 -0.000001276 -0.000000172 8 1 -0.000000316 -0.000000429 -0.000000516 9 6 0.000009206 0.000000697 -0.000004583 10 1 0.000000420 0.000001403 0.000000695 11 1 -0.000001557 0.000000425 -0.000002218 12 1 -0.000001843 -0.000000609 0.000000010 13 6 -0.000001800 -0.000002361 -0.000002318 14 1 0.000000992 0.000000197 0.000000508 15 1 -0.000000689 0.000000344 0.000000551 16 1 -0.000000196 0.000000150 0.000000290 17 6 -0.000001867 0.000003494 -0.000006953 18 1 0.000000584 0.000000807 0.000001410 19 1 0.000001622 -0.000001810 0.000002246 20 1 -0.000000159 -0.000000261 0.000001000 21 6 -0.000001507 0.000002114 0.000000307 22 1 -0.000000311 -0.000001443 0.000000094 23 1 0.000001427 -0.000001870 -0.000000770 24 1 -0.000000723 0.000000498 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020629 RMS 0.000004538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009118 RMS 0.000002305 Search for a local minimum. Step number 23 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.56D-08 DEPred=-6.87D-09 R= 2.26D+00 Trust test= 2.26D+00 RLast= 3.98D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 Eigenvalues --- 0.00047 0.00072 0.00176 0.00337 0.00386 Eigenvalues --- 0.00408 0.00493 0.01243 0.01724 0.02088 Eigenvalues --- 0.02300 0.04431 0.04822 0.05576 0.05604 Eigenvalues --- 0.05667 0.05710 0.05777 0.05891 0.06549 Eigenvalues --- 0.07612 0.07728 0.07885 0.08135 0.08147 Eigenvalues --- 0.15801 0.15967 0.15990 0.15995 0.16002 Eigenvalues --- 0.16003 0.16011 0.16016 0.16025 0.16057 Eigenvalues --- 0.16082 0.16105 0.16159 0.16463 0.16588 Eigenvalues --- 0.17317 0.17693 0.19870 0.22611 0.29581 Eigenvalues --- 0.30005 0.31582 0.34211 0.34221 0.34231 Eigenvalues --- 0.34243 0.34635 0.34673 0.34695 0.34767 Eigenvalues --- 0.34803 0.34807 0.34812 0.34900 0.35039 Eigenvalues --- 0.35125 0.35287 0.44121 0.44557 0.46397 Eigenvalues --- 0.51614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.50573550D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.51993 -3.50196 -0.55998 2.27339 -0.73139 Iteration 1 RMS(Cart)= 0.00124057 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68717 0.00001 -0.00002 0.00001 -0.00001 2.68716 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88926 0.00000 0.00000 -0.00001 0.00000 2.88926 R4 2.88925 0.00000 0.00000 0.00000 0.00000 2.88925 R5 1.82621 0.00001 0.00000 0.00001 0.00001 1.82621 R6 3.56226 0.00001 0.00010 0.00011 0.00021 3.56247 R7 2.65887 0.00000 0.00002 -0.00001 0.00001 2.65888 R8 2.65886 0.00000 0.00002 0.00000 0.00002 2.65888 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06021 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84770 0.00000 0.00001 -0.00001 0.00000 1.84770 A2 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91459 A3 1.91463 0.00000 -0.00001 0.00001 0.00000 1.91463 A4 1.93082 0.00000 0.00000 -0.00001 -0.00001 1.93081 A5 1.93078 0.00000 0.00000 0.00001 0.00001 1.93079 A6 1.92389 0.00000 0.00000 0.00001 0.00000 1.92390 A7 1.88386 0.00000 0.00002 -0.00003 -0.00001 1.88385 A8 2.01162 -0.00001 -0.00060 -0.00017 -0.00077 2.01085 A9 2.01168 0.00000 -0.00078 -0.00018 -0.00096 2.01071 A10 1.97665 0.00001 -0.00004 0.00000 -0.00005 1.97660 A11 1.87295 0.00000 0.00003 -0.00003 0.00000 1.87295 A12 1.93681 0.00000 -0.00001 0.00001 -0.00001 1.93681 A13 1.94009 0.00000 0.00000 0.00001 0.00001 1.94010 A14 1.90827 0.00000 0.00000 0.00001 0.00000 1.90828 A15 1.90466 0.00000 -0.00001 0.00000 -0.00001 1.90465 A16 1.90055 0.00000 0.00000 0.00001 0.00000 1.90055 A17 1.93683 0.00000 -0.00001 0.00001 0.00000 1.93682 A18 1.87295 0.00000 0.00002 -0.00003 0.00000 1.87295 A19 1.94009 0.00000 -0.00001 0.00001 0.00000 1.94009 A20 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A21 1.90054 0.00000 0.00000 0.00000 0.00001 1.90055 A22 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A23 1.92238 0.00000 0.00001 0.00000 0.00001 1.92239 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93421 A25 1.92240 0.00000 -0.00002 0.00001 -0.00001 1.92239 A26 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94133 0.00000 -0.00001 0.00000 0.00000 1.94132 A30 1.92363 0.00000 0.00001 0.00000 0.00001 1.92364 A31 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A32 1.88622 0.00000 0.00000 0.00000 -0.00001 1.88622 A33 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A34 1.89560 0.00000 -0.00001 0.00000 -0.00001 1.89559 A35 1.92022 0.00000 -0.00001 0.00000 -0.00001 1.92021 A36 1.92369 0.00000 0.00000 0.00000 0.00001 1.92370 A37 1.94129 0.00000 0.00000 0.00001 0.00001 1.94130 A38 1.89559 0.00000 0.00001 -0.00001 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08188 0.00001 0.00043 0.00001 0.00044 3.08232 A42 3.10393 0.00000 0.00011 -0.00009 0.00002 3.10395 D1 3.14143 0.00000 0.00035 -0.00009 0.00026 -3.14149 D2 1.05767 0.00000 0.00035 -0.00007 0.00027 1.05794 D3 -1.05803 0.00000 0.00036 -0.00008 0.00027 -1.05775 D4 1.04169 0.00000 0.00014 0.00001 0.00015 1.04184 D5 3.14154 0.00000 0.00015 0.00001 0.00015 -3.14149 D6 -1.04180 0.00000 0.00014 0.00001 0.00015 -1.04166 D7 3.11475 0.00000 0.00014 -0.00001 0.00013 3.11488 D8 -1.06859 0.00000 0.00015 -0.00001 0.00014 -1.06845 D9 1.03126 0.00000 0.00014 -0.00001 0.00013 1.03139 D10 -1.03137 0.00000 0.00014 0.00000 0.00014 -1.03123 D11 1.06847 0.00000 0.00015 -0.00001 0.00015 1.06862 D12 -3.11487 0.00000 0.00014 -0.00001 0.00014 -3.11473 D13 3.10106 0.00000 0.00014 -0.00004 0.00010 3.10116 D14 -1.09037 0.00000 0.00014 -0.00004 0.00010 -1.09028 D15 0.99954 0.00000 0.00013 -0.00004 0.00009 0.99963 D16 1.06905 0.00000 0.00013 -0.00002 0.00011 1.06916 D17 -3.12238 0.00000 0.00013 -0.00002 0.00010 -3.12228 D18 -1.03247 0.00000 0.00012 -0.00002 0.00010 -1.03237 D19 -1.07202 0.00000 0.00012 -0.00003 0.00010 -1.07192 D20 1.01973 0.00000 0.00012 -0.00003 0.00009 1.01982 D21 3.10964 0.00000 0.00012 -0.00003 0.00009 3.10973 D22 -0.99957 0.00000 0.00009 -0.00001 0.00009 -0.99948 D23 1.09038 0.00000 0.00010 -0.00001 0.00009 1.09047 D24 -3.10107 0.00000 0.00010 -0.00001 0.00009 -3.10098 D25 1.03243 0.00000 0.00011 -0.00001 0.00010 1.03252 D26 3.12238 0.00000 0.00011 -0.00002 0.00010 3.12247 D27 -1.06907 0.00000 0.00011 -0.00001 0.00010 -1.06897 D28 -3.10966 0.00000 0.00011 -0.00001 0.00010 -3.10956 D29 -1.01971 0.00000 0.00011 -0.00001 0.00010 -1.01961 D30 1.07203 0.00000 0.00012 -0.00001 0.00010 1.07213 D31 -1.95442 0.00000 -0.00141 0.00004 -0.00137 -1.95579 D32 1.95429 0.00000 0.00040 0.00044 0.00084 1.95513 D33 0.75029 0.00000 0.00200 0.00037 0.00237 0.75266 D34 2.83420 0.00000 0.00201 0.00037 0.00238 2.83657 D35 -1.33111 0.00000 0.00200 0.00038 0.00238 -1.32873 D36 3.11956 0.00000 0.00008 -0.00010 -0.00002 3.11954 D37 -1.07972 0.00000 0.00009 -0.00011 -0.00002 -1.07974 D38 1.03816 0.00000 0.00007 -0.00009 -0.00001 1.03815 D39 -2.83477 0.00000 -0.00215 -0.00040 -0.00255 -2.83732 D40 -0.75087 0.00000 -0.00214 -0.00040 -0.00255 -0.75342 D41 1.33053 0.00000 -0.00214 -0.00041 -0.00255 1.32798 D42 1.07917 0.00000 -0.00031 0.00007 -0.00024 1.07893 D43 -3.12012 0.00000 -0.00030 0.00006 -0.00024 -3.12036 D44 -1.03872 0.00000 -0.00030 0.00005 -0.00025 -1.03896 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004840 0.000006 NO RMS Displacement 0.001241 0.000004 NO Predicted change in Energy=-4.109017D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551398 -0.001932 -0.010374 2 8 0 0.632165 0.021078 -1.095048 3 1 0 -0.261703 0.017286 -0.727763 4 8 0 -1.951705 0.007685 0.107519 5 6 0 -2.710225 -1.161155 -0.087849 6 1 0 -2.036785 -2.007265 0.028624 7 1 0 -3.515226 -1.234046 0.651021 8 1 0 -3.147098 -1.185728 -1.091893 9 6 0 -2.701773 1.188403 -0.044146 10 1 0 -3.506842 1.239178 0.696501 11 1 0 -2.022459 2.024729 0.104454 12 1 0 -3.137641 1.253827 -1.046795 13 6 0 2.936968 0.005186 -0.639134 14 1 0 3.068272 0.899632 -1.248100 15 1 0 3.711158 -0.011604 0.128672 16 1 0 3.062471 -0.866903 -1.280869 17 6 0 1.341506 -1.270933 0.816191 18 1 0 2.062280 -1.334193 1.632963 19 1 0 0.338790 -1.278378 1.248013 20 1 0 1.454305 -2.151471 0.183346 21 6 0 1.349692 1.237008 0.862526 22 1 0 1.468138 2.139568 0.262593 23 1 0 0.347082 1.234984 1.294654 24 1 0 2.070910 1.265428 1.680863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421984 0.000000 3 H 1.949961 0.966391 0.000000 4 O 3.505099 2.850041 1.885178 0.000000 5 C 4.417152 3.685607 2.791680 1.407020 0.000000 6 H 4.110709 3.535549 2.796756 2.018287 1.087654 7 H 5.256066 4.671718 3.748639 2.069272 1.095111 8 H 4.964566 3.967269 3.147275 2.071663 1.095247 9 C 4.416730 3.685402 2.791557 1.407018 2.349979 10 H 5.256026 4.671701 3.748663 2.069281 2.647905 11 H 4.110108 3.535597 2.796904 2.018287 3.264943 12 H 4.963687 3.966539 3.146719 2.071655 2.633325 13 C 1.521577 2.349516 3.199921 4.945364 5.792673 14 H 2.155387 2.594205 3.483966 5.275741 6.243721 15 H 2.164253 3.313421 4.064227 5.662936 6.527060 16 H 2.155383 2.594114 3.483942 5.275840 5.902026 17 C 1.528929 2.413564 2.571688 3.603098 4.152814 18 H 2.176344 3.365120 3.577767 4.498854 5.076213 19 H 2.164086 2.695290 2.437833 2.863748 3.330881 20 H 2.160433 2.651448 2.911753 4.033436 4.289240 21 C 1.528925 2.413592 2.571640 3.602846 4.810128 22 H 2.160432 2.651422 2.911569 4.032903 5.336319 23 H 2.164125 2.695462 2.437945 2.863560 4.123096 24 H 2.176322 3.365127 3.577767 4.498751 5.645875 6 7 8 9 10 6 H 0.000000 7 H 1.780740 0.000000 8 H 1.778560 1.782022 0.000000 9 C 3.264934 2.648249 2.632980 0.000000 10 H 3.625813 2.473657 3.034458 1.095112 0.000000 11 H 4.032732 3.625838 3.605980 1.087654 1.780731 12 H 3.605986 3.035567 2.439991 1.095247 1.782022 13 C 5.406854 6.695596 6.216038 5.792186 6.695471 14 H 6.011795 7.176468 6.557740 5.901383 6.865048 15 H 6.085353 7.347642 7.064278 6.526528 7.347544 16 H 5.386799 6.865355 6.220620 6.243419 7.176451 17 C 3.546166 4.859680 4.878074 4.810054 5.460903 18 H 4.453006 5.664169 5.880859 5.645563 6.205990 19 H 2.767949 3.900232 4.199424 4.123071 4.629378 20 H 3.497490 5.075099 4.871529 5.336618 6.030987 21 C 4.763289 5.460611 5.469052 4.151962 4.859372 22 H 5.434653 6.030429 5.847447 4.288002 5.074387 23 H 4.218748 4.629017 4.874910 3.330176 3.900068 24 H 5.505776 6.205873 6.397183 5.075440 5.664007 11 12 13 14 15 11 H 0.000000 12 H 1.778565 0.000000 13 C 5.406236 6.214995 0.000000 14 H 5.386166 6.219271 1.090006 0.000000 15 H 6.084538 7.063221 1.090495 1.771766 0.000000 16 H 6.011420 6.556957 1.090007 1.766849 1.771761 17 C 4.762794 5.468810 2.508376 3.457509 2.770170 18 H 5.504887 6.396728 2.778748 3.781867 2.594404 19 H 4.218262 4.874811 3.458235 4.292363 3.772334 20 H 5.434588 5.847672 2.743344 3.736731 3.110532 21 C 3.544937 4.876674 2.508348 2.742641 2.770215 22 H 3.496064 4.869521 2.743385 2.525879 3.110726 23 H 2.766766 4.198337 3.458244 3.739376 3.772334 24 H 4.451659 5.879562 2.778607 3.115664 2.594325 16 17 18 19 20 16 H 0.000000 17 C 2.742740 0.000000 18 H 3.115953 1.091162 0.000000 19 H 3.739384 1.091771 1.766838 0.000000 20 H 2.525914 1.090213 1.771714 1.772055 0.000000 21 C 3.457484 2.508382 2.777125 2.738191 3.457458 22 H 3.736716 3.457459 3.781261 3.732135 4.291793 23 H 4.292388 2.738143 3.107576 2.513809 3.732161 24 H 3.781784 2.777195 2.600076 3.107820 3.781264 21 22 23 24 21 C 0.000000 22 H 1.090213 0.000000 23 H 1.091773 1.772058 0.000000 24 H 1.091164 1.771707 1.766824 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551331 0.000034 -0.011106 2 8 0 -0.631508 0.000279 -1.095524 3 1 0 0.262166 0.000272 -0.727749 4 8 0 1.951727 0.000075 0.108481 5 6 0 2.706373 1.174898 -0.064739 6 1 0 2.030012 2.016418 0.067060 7 1 0 3.510769 1.236777 0.675792 8 1 0 3.143639 1.219590 -1.067918 9 6 0 2.705867 -1.175080 -0.064677 10 1 0 3.510749 -1.236879 0.675334 11 1 0 2.029321 -2.016314 0.068000 12 1 0 3.142432 -1.220400 -1.068133 13 6 0 -2.936569 -0.000091 -0.640639 14 1 0 -3.064549 -0.883513 -1.266179 15 1 0 -3.711178 -0.000180 0.126929 16 1 0 -3.064722 0.883336 -1.266137 17 6 0 -1.346138 1.254169 0.838993 18 1 0 -2.067512 1.299812 1.656410 19 1 0 -0.343660 1.256984 1.271421 20 1 0 -1.461620 2.145921 0.222547 21 6 0 -1.345843 -1.254213 0.838747 22 1 0 -1.460941 -2.145872 0.222094 23 1 0 -0.343452 -1.256825 1.271379 24 1 0 -2.067351 -1.300264 1.656025 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1638069 0.8786971 0.8143003 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0087449197 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9945377814 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000029 -0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257291 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006971 -0.000003050 0.000017220 2 8 -0.000003462 0.000002837 -0.000014633 3 1 0.000004162 0.000000033 0.000001289 4 8 -0.000020025 -0.000001044 0.000013779 5 6 0.000011854 0.000000448 -0.000006693 6 1 -0.000002130 -0.000001469 -0.000000681 7 1 -0.000000506 -0.000001138 -0.000000259 8 1 -0.000000485 -0.000000068 -0.000000394 9 6 0.000009773 0.000001846 -0.000003539 10 1 0.000001150 0.000001300 0.000001172 11 1 -0.000001435 0.000001234 -0.000003383 12 1 -0.000002300 -0.000001058 0.000000427 13 6 -0.000001968 -0.000002003 -0.000002567 14 1 0.000000649 0.000000188 0.000000226 15 1 -0.000000181 0.000000621 0.000000651 16 1 0.000000267 0.000000058 0.000000617 17 6 -0.000002127 0.000003226 -0.000005302 18 1 0.000000230 0.000000359 0.000000900 19 1 0.000001103 -0.000001192 0.000002076 20 1 -0.000000084 0.000000383 0.000000771 21 6 -0.000001562 0.000000965 -0.000001266 22 1 -0.000000051 -0.000000730 0.000000079 23 1 0.000000466 -0.000001692 -0.000000950 24 1 -0.000000309 -0.000000052 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020025 RMS 0.000004728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010260 RMS 0.000002236 Search for a local minimum. Step number 24 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.23D-08 DEPred=-4.11D-09 R= 5.43D+00 Trust test= 5.43D+00 RLast= 6.44D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00037 0.00059 0.00177 0.00338 0.00387 Eigenvalues --- 0.00405 0.00485 0.01212 0.01777 0.01852 Eigenvalues --- 0.02308 0.04323 0.04858 0.05575 0.05596 Eigenvalues --- 0.05667 0.05715 0.05761 0.05797 0.06545 Eigenvalues --- 0.07511 0.07727 0.07852 0.08135 0.08143 Eigenvalues --- 0.15823 0.15966 0.15990 0.15992 0.16002 Eigenvalues --- 0.16004 0.16008 0.16017 0.16023 0.16035 Eigenvalues --- 0.16073 0.16092 0.16157 0.16422 0.16571 Eigenvalues --- 0.17040 0.17782 0.19830 0.23447 0.29535 Eigenvalues --- 0.30093 0.31593 0.34211 0.34221 0.34231 Eigenvalues --- 0.34239 0.34636 0.34679 0.34694 0.34754 Eigenvalues --- 0.34798 0.34807 0.34812 0.34910 0.35012 Eigenvalues --- 0.35104 0.35215 0.44272 0.44512 0.46112 Eigenvalues --- 0.51411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.39576433D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.08862 -1.55368 0.26911 -0.03713 0.23307 Iteration 1 RMS(Cart)= 0.00101044 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68716 0.00001 0.00001 0.00000 0.00002 2.68718 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88926 0.00000 -0.00001 0.00000 -0.00001 2.88925 R4 2.88925 0.00000 0.00000 -0.00001 -0.00001 2.88924 R5 1.82621 0.00000 0.00001 0.00000 0.00000 1.82622 R6 3.56247 0.00001 0.00031 -0.00002 0.00029 3.56276 R7 2.65888 0.00000 0.00000 0.00001 0.00001 2.65889 R8 2.65888 0.00000 0.00001 0.00000 0.00001 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84770 0.00000 -0.00001 0.00000 -0.00001 1.84769 A2 1.91459 0.00000 -0.00001 0.00000 -0.00001 1.91458 A3 1.91463 0.00000 0.00000 -0.00001 -0.00001 1.91462 A4 1.93081 0.00000 -0.00001 0.00001 0.00000 1.93082 A5 1.93079 0.00000 0.00002 -0.00001 0.00001 1.93080 A6 1.92390 0.00000 0.00001 0.00000 0.00001 1.92391 A7 1.88385 0.00000 -0.00001 -0.00002 -0.00003 1.88381 A8 2.01085 -0.00001 -0.00048 -0.00029 -0.00078 2.01008 A9 2.01071 0.00000 -0.00085 0.00007 -0.00078 2.00993 A10 1.97660 0.00001 -0.00002 0.00001 -0.00001 1.97658 A11 1.87295 0.00000 0.00000 0.00002 0.00002 1.87297 A12 1.93681 0.00000 0.00000 -0.00001 0.00000 1.93680 A13 1.94010 0.00000 0.00001 -0.00001 0.00000 1.94010 A14 1.90828 0.00000 0.00000 0.00000 0.00000 1.90828 A15 1.90465 0.00000 -0.00001 0.00000 -0.00001 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 -0.00001 -0.00001 1.93681 A18 1.87295 0.00000 0.00000 0.00002 0.00002 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90466 0.00000 0.00000 0.00000 -0.00001 1.90465 A23 1.92239 0.00000 0.00001 0.00000 0.00001 1.92241 A24 1.93421 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 -0.00001 0.00000 -0.00001 1.92238 A26 1.89703 0.00000 0.00000 0.00000 0.00000 1.89703 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94132 0.00000 -0.00001 0.00001 0.00000 1.94132 A30 1.92364 0.00000 0.00003 -0.00001 0.00002 1.92366 A31 1.92021 0.00000 0.00001 -0.00001 0.00001 1.92021 A32 1.88622 0.00000 -0.00002 0.00000 -0.00001 1.88620 A33 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A34 1.89559 0.00000 -0.00001 0.00000 -0.00001 1.89558 A35 1.92021 0.00000 -0.00001 0.00001 0.00000 1.92021 A36 1.92370 0.00000 0.00000 0.00001 0.00000 1.92370 A37 1.94130 0.00000 0.00001 -0.00001 0.00000 1.94130 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08232 0.00000 0.00048 -0.00009 0.00039 3.08270 A42 3.10395 0.00000 0.00002 0.00023 0.00025 3.10420 D1 -3.14149 0.00000 0.00019 0.00001 0.00021 -3.14129 D2 1.05794 0.00000 0.00022 0.00000 0.00021 1.05815 D3 -1.05775 0.00000 0.00021 0.00000 0.00021 -1.05754 D4 1.04184 0.00000 0.00013 -0.00002 0.00011 1.04195 D5 -3.14149 0.00000 0.00013 -0.00002 0.00011 -3.14138 D6 -1.04166 0.00000 0.00012 -0.00002 0.00010 -1.04155 D7 3.11488 0.00000 0.00010 -0.00001 0.00009 3.11498 D8 -1.06845 0.00000 0.00011 -0.00001 0.00010 -1.06835 D9 1.03139 0.00000 0.00010 -0.00001 0.00009 1.03148 D10 -1.03123 0.00000 0.00013 -0.00001 0.00012 -1.03112 D11 1.06862 0.00000 0.00013 -0.00001 0.00012 1.06874 D12 -3.11473 0.00000 0.00012 -0.00001 0.00011 -3.11462 D13 3.10116 0.00000 0.00004 0.00000 0.00004 3.10120 D14 -1.09028 0.00000 0.00002 0.00001 0.00003 -1.09025 D15 0.99963 0.00000 0.00004 0.00000 0.00003 0.99966 D16 1.06916 0.00000 0.00006 -0.00001 0.00005 1.06921 D17 -3.12228 0.00000 0.00005 0.00000 0.00004 -3.12223 D18 -1.03237 0.00000 0.00006 -0.00001 0.00005 -1.03232 D19 -1.07192 0.00000 0.00003 -0.00001 0.00003 -1.07190 D20 1.01982 0.00000 0.00002 0.00000 0.00002 1.01984 D21 3.10973 0.00000 0.00003 -0.00001 0.00002 3.10975 D22 -0.99948 0.00000 0.00006 -0.00001 0.00005 -0.99943 D23 1.09047 0.00000 0.00006 0.00000 0.00006 1.09052 D24 -3.10098 0.00000 0.00006 -0.00001 0.00006 -3.10092 D25 1.03252 0.00000 0.00006 -0.00002 0.00004 1.03257 D26 3.12247 0.00000 0.00006 -0.00001 0.00005 3.12252 D27 -1.06897 0.00000 0.00006 -0.00001 0.00005 -1.06893 D28 -3.10956 0.00000 0.00007 -0.00001 0.00006 -3.10950 D29 -1.01961 0.00000 0.00007 0.00000 0.00006 -1.01955 D30 1.07213 0.00000 0.00007 0.00000 0.00007 1.07219 D31 -1.95579 0.00000 -0.00079 -0.00029 -0.00108 -1.95687 D32 1.95513 0.00000 0.00093 -0.00004 0.00089 1.95601 D33 0.75266 0.00000 0.00173 0.00023 0.00197 0.75463 D34 2.83657 0.00000 0.00174 0.00024 0.00197 2.83855 D35 -1.32873 0.00000 0.00174 0.00023 0.00197 -1.32676 D36 3.11954 0.00000 -0.00014 0.00003 -0.00011 3.11943 D37 -1.07974 0.00000 -0.00014 0.00004 -0.00010 -1.07984 D38 1.03815 0.00000 -0.00014 0.00003 -0.00011 1.03804 D39 -2.83732 0.00000 -0.00167 -0.00020 -0.00187 -2.83919 D40 -0.75342 0.00000 -0.00167 -0.00020 -0.00186 -0.75528 D41 1.32798 0.00000 -0.00167 -0.00019 -0.00186 1.32612 D42 1.07893 0.00000 0.00004 0.00017 0.00021 1.07913 D43 -3.12036 0.00000 0.00004 0.00017 0.00021 -3.12014 D44 -1.03896 0.00001 0.00004 0.00018 0.00022 -1.03874 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003231 0.000006 NO RMS Displacement 0.001011 0.000004 NO Predicted change in Energy=-5.148318D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551360 -0.002007 -0.010203 2 8 0 0.631555 0.020880 -1.094406 3 1 0 -0.262108 0.017160 -0.726621 4 8 0 -1.952163 0.007696 0.108900 5 6 0 -2.710432 -1.161075 -0.087879 6 1 0 -2.037303 -2.007263 0.029817 7 1 0 -3.516802 -1.233896 0.649504 8 1 0 -3.145456 -1.185595 -1.092726 9 6 0 -2.701829 1.188482 -0.044276 10 1 0 -3.508191 1.239464 0.694948 11 1 0 -2.022695 2.024766 0.105373 12 1 0 -3.135931 1.253787 -1.047698 13 6 0 2.936597 0.005291 -0.639696 14 1 0 3.067514 0.899803 -1.248649 15 1 0 3.711191 -0.011508 0.127702 16 1 0 3.061827 -0.866732 -1.281573 17 6 0 1.342063 -1.271037 0.816460 18 1 0 2.063243 -1.334188 1.632883 19 1 0 0.339563 -1.278647 1.248783 20 1 0 1.454682 -2.151560 0.183564 21 6 0 1.349932 1.236906 0.862789 22 1 0 1.467890 2.139476 0.262774 23 1 0 0.347565 1.234720 1.295480 24 1 0 2.071603 1.265462 1.680721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421992 0.000000 3 H 1.949947 0.966392 0.000000 4 O 3.505561 2.850213 1.885330 0.000000 5 C 4.417278 3.684968 2.791150 1.407024 0.000000 6 H 4.111102 3.535540 2.796749 2.018306 1.087653 7 H 5.257283 4.671675 3.748585 2.069274 1.095111 8 H 4.963146 3.965022 3.145528 2.071665 1.095247 9 C 4.416791 3.684768 2.791026 1.407024 2.349977 10 H 5.257142 4.671641 3.748591 2.069282 2.647985 11 H 4.110358 3.535544 2.796848 2.018306 3.264952 12 H 4.962270 3.964366 3.145027 2.071659 2.633223 13 C 1.521576 2.349515 3.199908 4.945743 5.792568 14 H 2.155396 2.594261 3.483957 5.275978 6.243337 15 H 2.164250 3.313421 4.064210 5.663418 6.527267 16 H 2.155375 2.594052 3.483932 5.276185 5.901738 17 C 1.528925 2.413561 2.571754 3.603848 4.153629 18 H 2.176341 3.365122 3.577802 4.499630 5.077299 19 H 2.164095 2.695285 2.437898 2.864615 3.332110 20 H 2.160433 2.651460 2.911899 4.034173 4.289861 21 C 1.528920 2.413586 2.571514 3.603213 4.810472 22 H 2.160425 2.651385 2.911361 4.032980 5.336194 23 H 2.164122 2.695480 2.437837 2.863968 4.123695 24 H 2.176317 3.365123 3.577676 4.499255 5.646582 6 7 8 9 10 6 H 0.000000 7 H 1.780738 0.000000 8 H 1.778551 1.782021 0.000000 9 C 3.264945 2.648287 2.632925 0.000000 10 H 3.625900 2.473792 3.034513 1.095112 0.000000 11 H 4.032763 3.625922 3.605892 1.087653 1.780729 12 H 3.605894 3.035477 2.439817 1.095247 1.782020 13 C 5.407245 6.696564 6.214082 5.791917 6.696248 14 H 6.012043 7.176968 6.555470 5.900777 6.865335 15 H 6.085869 7.349176 7.062686 6.526590 7.348889 16 H 5.387177 6.866020 6.218336 6.242959 7.176896 17 C 3.546963 4.861874 4.877511 4.810734 5.462815 18 H 4.453912 5.666921 5.880610 5.646472 6.208405 19 H 2.768800 3.902908 4.199605 4.124171 4.631720 20 H 3.498345 5.076894 4.870654 5.337075 6.032467 21 C 4.763595 5.462184 5.468187 4.152334 4.861022 22 H 5.434712 6.031281 5.846062 4.287799 5.075251 23 H 4.218999 4.630840 4.874695 3.331050 3.902245 24 H 5.506299 6.208097 6.396671 5.076140 5.666262 11 12 13 14 15 11 H 0.000000 12 H 1.778560 0.000000 13 C 5.406291 6.212955 0.000000 14 H 5.386014 6.216785 1.090007 0.000000 15 H 6.084765 7.061560 1.090495 1.771765 0.000000 16 H 6.011384 6.554655 1.090006 1.766850 1.771762 17 C 4.763356 5.468295 2.508374 3.457514 2.770121 18 H 5.505520 6.396448 2.778771 3.781865 2.594376 19 H 4.219027 4.875050 3.458241 4.292380 3.772312 20 H 5.435068 5.846890 2.743326 3.736747 3.110431 21 C 3.545281 4.875779 2.508354 2.742608 2.770277 22 H 3.496014 4.867951 2.743410 2.525864 3.110849 23 H 2.767429 4.198285 3.458249 3.739370 3.772369 24 H 4.452139 5.879015 2.778593 3.115567 2.594373 16 17 18 19 20 16 H 0.000000 17 C 2.742771 0.000000 18 H 3.116046 1.091163 0.000000 19 H 3.739398 1.091773 1.766831 0.000000 20 H 2.525931 1.090211 1.771714 1.772049 0.000000 21 C 3.457480 2.508383 2.777118 2.738219 3.457459 22 H 3.736701 3.457456 3.781268 3.732144 4.291788 23 H 4.292379 2.738120 3.107520 2.513813 3.732152 24 H 3.781797 2.777230 2.600104 3.107897 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090213 0.000000 23 H 1.091772 1.772059 0.000000 24 H 1.091163 1.771707 1.766822 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551395 0.000038 -0.011121 2 8 0 -0.631013 0.000364 -1.095077 3 1 0 0.262461 0.000326 -0.726815 4 8 0 1.952085 0.000093 0.109629 5 6 0 2.706440 1.174888 -0.065083 6 1 0 2.030364 2.016449 0.067900 7 1 0 3.512214 1.236799 0.673947 8 1 0 3.141844 1.219489 -1.069075 9 6 0 2.705860 -1.175089 -0.064980 10 1 0 3.512048 -1.236993 0.673599 11 1 0 2.029523 -2.016314 0.068807 12 1 0 3.140649 -1.220328 -1.069209 13 6 0 -2.936306 -0.000336 -0.641372 14 1 0 -3.063877 -0.883864 -1.266847 15 1 0 -3.711310 -0.000389 0.125796 16 1 0 -3.064222 0.882986 -1.267066 17 6 0 -1.346827 1.254255 0.838998 18 1 0 -2.068598 1.299821 1.656070 19 1 0 -0.344560 1.257284 1.271917 20 1 0 -1.462165 2.145953 0.222449 21 6 0 -1.346133 -1.254128 0.838896 22 1 0 -1.460721 -2.145834 0.222216 23 1 0 -0.343980 -1.256529 1.272083 24 1 0 -2.068081 -1.300283 1.655779 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1636544 0.8786332 0.8142553 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0023703663 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9881643632 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000032 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257305 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007695 -0.000002413 0.000012288 2 8 -0.000005485 0.000003615 -0.000009560 3 1 0.000002463 -0.000001338 0.000000484 4 8 -0.000009414 -0.000000096 0.000008225 5 6 0.000005975 0.000000441 -0.000005311 6 1 -0.000000401 0.000000132 -0.000000030 7 1 -0.000000481 -0.000000808 -0.000000317 8 1 -0.000000202 0.000000057 -0.000000367 9 6 0.000004489 0.000000128 -0.000001772 10 1 0.000000957 0.000001034 0.000000901 11 1 0.000000140 -0.000000269 -0.000002812 12 1 -0.000001591 -0.000000626 0.000000122 13 6 -0.000001641 -0.000002107 -0.000001276 14 1 -0.000000171 -0.000000207 0.000000311 15 1 0.000000181 0.000000706 0.000000537 16 1 0.000000889 -0.000000162 0.000000663 17 6 -0.000002495 0.000002315 -0.000002759 18 1 0.000000306 0.000000278 0.000000095 19 1 0.000000364 -0.000000292 0.000000893 20 1 0.000000148 0.000000139 0.000000287 21 6 -0.000000656 0.000001204 -0.000000769 22 1 0.000000029 -0.000000605 0.000000385 23 1 -0.000000745 -0.000001051 -0.000000821 24 1 -0.000000354 -0.000000073 0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012288 RMS 0.000003016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008344 RMS 0.000001554 Search for a local minimum. Step number 25 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.39D-08 DEPred=-5.15D-09 R= 2.70D+00 Trust test= 2.70D+00 RLast= 5.10D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00037 0.00057 0.00193 0.00327 0.00380 Eigenvalues --- 0.00400 0.00477 0.00994 0.01390 0.01903 Eigenvalues --- 0.02199 0.04302 0.04808 0.05561 0.05585 Eigenvalues --- 0.05666 0.05703 0.05719 0.05782 0.06527 Eigenvalues --- 0.07525 0.07727 0.07833 0.08131 0.08145 Eigenvalues --- 0.15476 0.15955 0.15974 0.15992 0.15995 Eigenvalues --- 0.16003 0.16004 0.16017 0.16025 0.16033 Eigenvalues --- 0.16062 0.16089 0.16152 0.16379 0.16547 Eigenvalues --- 0.16737 0.17865 0.19081 0.21693 0.29478 Eigenvalues --- 0.29782 0.31625 0.34211 0.34219 0.34230 Eigenvalues --- 0.34234 0.34637 0.34675 0.34705 0.34749 Eigenvalues --- 0.34796 0.34807 0.34813 0.34871 0.34968 Eigenvalues --- 0.35102 0.35209 0.44002 0.44486 0.45499 Eigenvalues --- 0.51882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.71674532D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.58577 -0.55379 -0.55689 0.42410 0.10081 Iteration 1 RMS(Cart)= 0.00035950 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68718 0.00001 0.00002 0.00001 0.00004 2.68721 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88925 0.00000 -0.00001 0.00000 -0.00002 2.88923 R4 2.88924 0.00000 -0.00001 0.00000 -0.00001 2.88923 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82622 R6 3.56276 0.00000 0.00022 -0.00001 0.00020 3.56296 R7 2.65889 0.00000 -0.00001 0.00000 -0.00001 2.65888 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84769 0.00000 -0.00002 0.00000 -0.00001 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91462 0.00000 -0.00001 -0.00001 -0.00002 1.91460 A4 1.93082 0.00000 0.00000 0.00000 0.00000 1.93082 A5 1.93080 0.00000 0.00001 0.00001 0.00002 1.93082 A6 1.92391 0.00000 0.00001 0.00000 0.00001 1.92392 A7 1.88381 -0.00001 -0.00003 -0.00001 -0.00004 1.88377 A8 2.01008 0.00000 -0.00013 -0.00016 -0.00030 2.00978 A9 2.00993 0.00000 -0.00035 -0.00003 -0.00037 2.00956 A10 1.97658 0.00001 0.00001 0.00000 0.00001 1.97660 A11 1.87297 0.00000 0.00001 -0.00001 0.00000 1.87297 A12 1.93680 0.00000 0.00001 0.00000 0.00001 1.93681 A13 1.94010 0.00000 0.00000 0.00000 0.00000 1.94010 A14 1.90828 0.00000 -0.00001 0.00000 -0.00001 1.90827 A15 1.90464 0.00000 -0.00001 0.00000 0.00000 1.90464 A16 1.90055 0.00000 -0.00001 0.00000 0.00000 1.90054 A17 1.93681 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00001 -0.00001 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A21 1.90055 0.00000 -0.00001 0.00000 0.00000 1.90054 A22 1.90465 0.00000 -0.00001 0.00000 -0.00001 1.90465 A23 1.92241 0.00000 0.00001 -0.00001 0.00000 1.92240 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92238 0.00000 0.00000 0.00001 0.00000 1.92238 A26 1.89703 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94132 0.00000 0.00000 -0.00001 -0.00001 1.94131 A30 1.92366 0.00000 0.00002 0.00000 0.00002 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92022 A32 1.88620 0.00000 -0.00001 0.00000 -0.00001 1.88619 A33 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A34 1.89558 0.00000 0.00000 0.00001 0.00000 1.89558 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92370 0.00000 0.00000 -0.00001 -0.00002 1.92369 A37 1.94130 0.00000 0.00000 0.00000 0.00001 1.94130 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08270 0.00000 0.00020 -0.00012 0.00009 3.08279 A42 3.10420 0.00000 0.00007 -0.00001 0.00006 3.10426 D1 -3.14129 0.00000 0.00004 -0.00012 -0.00009 -3.14137 D2 1.05815 0.00000 0.00004 -0.00012 -0.00008 1.05807 D3 -1.05754 0.00000 0.00004 -0.00011 -0.00008 -1.05762 D4 1.04195 0.00000 0.00003 -0.00008 -0.00005 1.04190 D5 -3.14138 0.00000 0.00003 -0.00009 -0.00006 -3.14144 D6 -1.04155 0.00000 0.00003 -0.00008 -0.00006 -1.04161 D7 3.11498 0.00000 0.00002 -0.00008 -0.00006 3.11492 D8 -1.06835 0.00000 0.00002 -0.00009 -0.00007 -1.06842 D9 1.03148 0.00000 0.00001 -0.00008 -0.00007 1.03141 D10 -1.03112 0.00000 0.00004 -0.00007 -0.00003 -1.03115 D11 1.06874 0.00000 0.00004 -0.00008 -0.00004 1.06870 D12 -3.11462 0.00000 0.00004 -0.00007 -0.00004 -3.11465 D13 3.10120 0.00000 -0.00003 -0.00004 -0.00007 3.10113 D14 -1.09025 0.00000 -0.00004 -0.00004 -0.00008 -1.09033 D15 0.99966 0.00000 -0.00003 -0.00004 -0.00006 0.99960 D16 1.06921 0.00000 -0.00001 -0.00005 -0.00005 1.06916 D17 -3.12223 0.00000 -0.00002 -0.00005 -0.00006 -3.12230 D18 -1.03232 0.00000 -0.00001 -0.00004 -0.00004 -1.03237 D19 -1.07190 0.00000 -0.00003 -0.00006 -0.00009 -1.07199 D20 1.01984 0.00000 -0.00004 -0.00006 -0.00010 1.01974 D21 3.10975 0.00000 -0.00003 -0.00005 -0.00008 3.10967 D22 -0.99943 0.00000 0.00001 -0.00006 -0.00005 -0.99948 D23 1.09052 0.00000 0.00001 -0.00007 -0.00006 1.09046 D24 -3.10092 0.00000 0.00001 -0.00007 -0.00006 -3.10098 D25 1.03257 0.00000 -0.00001 -0.00006 -0.00007 1.03250 D26 3.12252 0.00000 -0.00001 -0.00007 -0.00008 3.12245 D27 -1.06893 0.00000 -0.00001 -0.00007 -0.00008 -1.06900 D28 -3.10950 0.00000 0.00001 -0.00005 -0.00004 -3.10954 D29 -1.01955 0.00000 0.00001 -0.00005 -0.00005 -1.01959 D30 1.07219 0.00000 0.00001 -0.00006 -0.00005 1.07214 D31 -1.95687 0.00000 -0.00014 0.00004 -0.00010 -1.95697 D32 1.95601 0.00000 0.00045 0.00023 0.00068 1.95670 D33 0.75463 0.00000 0.00053 0.00022 0.00075 0.75537 D34 2.83855 0.00000 0.00053 0.00022 0.00075 2.83929 D35 -1.32676 0.00000 0.00053 0.00022 0.00075 -1.32601 D36 3.11943 0.00000 -0.00014 0.00000 -0.00014 3.11929 D37 -1.07984 0.00000 -0.00014 0.00000 -0.00014 -1.07998 D38 1.03804 0.00000 -0.00014 0.00000 -0.00014 1.03790 D39 -2.83919 0.00000 -0.00022 -0.00023 -0.00045 -2.83964 D40 -0.75528 0.00000 -0.00021 -0.00023 -0.00044 -0.75573 D41 1.32612 0.00000 -0.00021 -0.00024 -0.00045 1.32567 D42 1.07913 0.00000 0.00035 0.00005 0.00040 1.07954 D43 -3.12014 0.00000 0.00035 0.00005 0.00041 -3.11974 D44 -1.03874 0.00000 0.00035 0.00005 0.00040 -1.03834 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001406 0.000006 NO RMS Displacement 0.000360 0.000004 NO Predicted change in Energy=-2.283968D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551340 -0.001960 -0.010142 2 8 0 0.631356 0.021107 -1.094215 3 1 0 -0.262238 0.017338 -0.726259 4 8 0 -1.952312 0.007758 0.109462 5 6 0 -2.710341 -1.161092 -0.087741 6 1 0 -2.037213 -2.007212 0.030437 7 1 0 -3.517186 -1.233957 0.649121 8 1 0 -3.144712 -1.185712 -1.092869 9 6 0 -2.701934 1.188477 -0.044438 10 1 0 -3.508613 1.239702 0.694423 11 1 0 -2.022879 2.024825 0.105208 12 1 0 -3.135609 1.253434 -1.048068 13 6 0 2.936468 0.005298 -0.639866 14 1 0 3.067330 0.899836 -1.248792 15 1 0 3.711189 -0.011579 0.127403 16 1 0 3.061549 -0.866698 -1.281810 17 6 0 1.342077 -1.271058 0.816409 18 1 0 2.063430 -1.334375 1.632669 19 1 0 0.339676 -1.278621 1.248962 20 1 0 1.454473 -2.151520 0.183390 21 6 0 1.350108 1.236879 0.862994 22 1 0 1.468083 2.139499 0.263059 23 1 0 0.347779 1.234725 1.295771 24 1 0 2.071855 1.265292 1.680864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422012 0.000000 3 H 1.949938 0.966393 0.000000 4 O 3.505706 2.850325 1.885437 0.000000 5 C 4.417186 3.684770 2.790988 1.407021 0.000000 6 H 4.111008 3.535559 2.796771 2.018305 1.087652 7 H 5.257603 4.671702 3.748612 2.069280 1.095113 8 H 4.962506 3.964228 3.144899 2.071663 1.095248 9 C 4.416860 3.684508 2.790800 1.407024 2.349983 10 H 5.257496 4.671568 3.748529 2.069285 2.648176 11 H 4.110499 3.535316 2.796641 2.018306 3.264951 12 H 4.961935 3.963683 3.144481 2.071660 2.633062 13 C 1.521574 2.349516 3.199895 4.945874 5.792389 14 H 2.155393 2.594230 3.483944 5.276122 6.243153 15 H 2.164246 3.313426 4.064197 5.663562 6.527152 16 H 2.155376 2.594076 3.483922 5.276278 5.901457 17 C 1.528916 2.413566 2.571695 3.603907 4.153514 18 H 2.176325 3.365125 3.577765 4.499741 5.077276 19 H 2.164101 2.695338 2.437890 2.864688 3.332145 20 H 2.160427 2.651434 2.911786 4.034120 4.289538 21 C 1.528916 2.413581 2.571510 3.603405 4.810552 22 H 2.160421 2.651394 2.911414 4.033238 5.336309 23 H 2.164107 2.695426 2.437778 2.864122 4.123851 24 H 2.176319 3.365130 3.577656 4.499402 5.646655 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778548 1.782019 0.000000 9 C 3.264948 2.648366 2.632876 0.000000 10 H 3.626066 2.474089 3.034712 1.095113 0.000000 11 H 4.032756 3.626079 3.605752 1.087652 1.780730 12 H 3.605753 3.035319 2.439574 1.095247 1.782020 13 C 5.407125 6.696782 6.213250 5.791893 6.696504 14 H 6.011964 7.177116 6.554639 5.900694 6.865466 15 H 6.085727 7.349544 7.061942 6.526699 7.349337 16 H 5.387034 6.866086 6.217327 6.242801 7.177009 17 C 3.546728 4.862284 4.876875 4.810862 5.463332 18 H 4.453665 5.667515 5.880086 5.646783 6.209175 19 H 2.768618 3.903484 4.199258 4.124421 4.632364 20 H 3.498012 5.077028 4.869715 5.336965 6.032725 21 C 4.763530 5.462721 5.467884 4.152688 4.861645 22 H 5.434742 6.031762 5.845806 4.288127 5.075748 23 H 4.218935 4.631468 4.874589 3.331523 3.903000 24 H 5.506145 6.208713 6.396373 5.076576 5.667041 11 12 13 14 15 11 H 0.000000 12 H 1.778555 0.000000 13 C 5.406362 6.212455 0.000000 14 H 5.386014 6.216252 1.090006 0.000000 15 H 6.084979 7.061206 1.090495 1.771763 0.000000 16 H 6.011334 6.553958 1.090006 1.766851 1.771762 17 C 4.763568 5.467999 2.508367 3.457503 2.770145 18 H 5.505932 6.396336 2.778729 3.781842 2.594363 19 H 4.219312 4.874962 3.458244 4.292382 3.772319 20 H 5.435066 5.846285 2.743341 3.736740 3.110506 21 C 3.545721 4.875868 2.508370 2.742643 2.770279 22 H 3.496409 4.868074 2.743401 2.525876 3.110798 23 H 2.767981 4.198562 3.458251 3.739373 3.772384 24 H 4.452688 5.879192 2.778656 3.115672 2.594428 16 17 18 19 20 16 H 0.000000 17 C 2.742739 0.000000 18 H 3.115951 1.091164 0.000000 19 H 3.739396 1.091773 1.766825 0.000000 20 H 2.525920 1.090211 1.771712 1.772052 0.000000 21 C 3.457492 2.508383 2.777153 2.738190 3.457456 22 H 3.736707 3.457452 3.781279 3.732138 4.291780 23 H 4.292372 2.738132 3.107609 2.513795 3.732133 24 H 3.781840 2.777216 2.600128 3.107809 3.781295 21 22 23 24 21 C 0.000000 22 H 1.090212 0.000000 23 H 1.091771 1.772058 0.000000 24 H 1.091163 1.771708 1.766825 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551408 0.000021 -0.011118 2 8 0 -0.630863 0.000063 -1.094960 3 1 0 0.262547 0.000104 -0.726538 4 8 0 1.952202 0.000058 0.110085 5 6 0 2.706316 1.174922 -0.065170 6 1 0 2.030243 2.016420 0.068223 7 1 0 3.512575 1.236956 0.673322 8 1 0 3.141053 1.219531 -1.069452 9 6 0 2.705928 -1.175061 -0.065147 10 1 0 3.512446 -1.237132 0.673060 11 1 0 2.029671 -2.016336 0.068723 12 1 0 3.140276 -1.220043 -1.069580 13 6 0 -2.936220 -0.000365 -0.641581 14 1 0 -3.063746 -0.883978 -1.266943 15 1 0 -3.711339 -0.000266 0.125471 16 1 0 -3.063995 0.882873 -1.267422 17 6 0 -1.346862 1.254388 0.838770 18 1 0 -2.068795 1.300199 1.655687 19 1 0 -0.344687 1.257404 1.271904 20 1 0 -1.461984 2.145970 0.222015 21 6 0 -1.346332 -1.253995 0.839159 22 1 0 -1.460948 -2.145810 0.222644 23 1 0 -0.344212 -1.256391 1.272417 24 1 0 -2.068347 -1.299928 1.655996 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635925 0.8786270 0.8142534 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0013200656 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9871141651 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000008 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257312 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002453 -0.000001126 0.000001475 2 8 -0.000004111 0.000002571 -0.000000324 3 1 0.000001973 -0.000001633 -0.000001144 4 8 -0.000001051 0.000000967 0.000002370 5 6 0.000001020 -0.000000982 -0.000002902 6 1 0.000000175 -0.000000049 0.000000281 7 1 -0.000000246 0.000000052 -0.000000607 8 1 0.000000361 0.000000141 -0.000000312 9 6 0.000000362 0.000000213 -0.000000238 10 1 0.000000609 0.000000258 0.000000187 11 1 0.000000508 0.000000033 -0.000001462 12 1 -0.000000477 -0.000000362 -0.000000002 13 6 -0.000000414 -0.000000570 0.000000502 14 1 -0.000000230 -0.000000080 0.000000156 15 1 0.000000409 0.000000395 0.000000482 16 1 0.000000680 -0.000000110 0.000000603 17 6 -0.000001174 0.000000107 0.000001142 18 1 -0.000000011 -0.000000099 -0.000000092 19 1 -0.000000236 0.000000290 -0.000000161 20 1 0.000000171 0.000000035 -0.000000019 21 6 0.000000378 0.000000309 -0.000000412 22 1 0.000000029 -0.000000002 0.000000275 23 1 -0.000000854 -0.000000170 -0.000000133 24 1 -0.000000321 -0.000000189 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004111 RMS 0.000000985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003030 RMS 0.000000685 Search for a local minimum. Step number 26 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -6.36D-09 DEPred=-2.28D-09 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.92D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 Eigenvalues --- 0.00041 0.00059 0.00183 0.00328 0.00358 Eigenvalues --- 0.00399 0.00461 0.00567 0.01360 0.01880 Eigenvalues --- 0.02189 0.04345 0.04704 0.05548 0.05588 Eigenvalues --- 0.05663 0.05710 0.05727 0.05780 0.06534 Eigenvalues --- 0.07534 0.07727 0.07842 0.08125 0.08143 Eigenvalues --- 0.15094 0.15961 0.15988 0.15993 0.16000 Eigenvalues --- 0.16003 0.16005 0.16017 0.16024 0.16041 Eigenvalues --- 0.16061 0.16090 0.16156 0.16440 0.16485 Eigenvalues --- 0.16790 0.17849 0.18650 0.20785 0.29445 Eigenvalues --- 0.29724 0.31656 0.34211 0.34220 0.34230 Eigenvalues --- 0.34236 0.34636 0.34675 0.34701 0.34752 Eigenvalues --- 0.34796 0.34807 0.34813 0.34865 0.34976 Eigenvalues --- 0.35102 0.35230 0.43760 0.44511 0.45224 Eigenvalues --- 0.51786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.03539999D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.75277 -0.69336 -0.62453 1.01854 -0.45341 Iteration 1 RMS(Cart)= 0.00030294 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68721 0.00000 0.00002 -0.00001 0.00001 2.68723 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87535 R3 2.88923 0.00000 -0.00001 0.00001 0.00000 2.88923 R4 2.88923 0.00000 -0.00001 0.00000 0.00000 2.88923 R5 1.82622 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56296 0.00000 0.00003 -0.00003 0.00000 3.56296 R7 2.65888 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05536 0.00000 0.00000 0.00000 0.00000 2.05536 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91460 0.00000 -0.00002 0.00001 -0.00001 1.91459 A4 1.93082 0.00000 0.00001 0.00000 0.00001 1.93082 A5 1.93082 0.00000 0.00001 -0.00001 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88377 0.00000 -0.00002 0.00001 -0.00001 1.88376 A8 2.00978 0.00000 0.00001 -0.00017 -0.00016 2.00962 A9 2.00956 0.00000 -0.00002 0.00013 0.00011 2.00967 A10 1.97660 0.00000 0.00002 -0.00001 0.00001 1.97661 A11 1.87297 0.00000 0.00001 -0.00001 0.00000 1.87297 A12 1.93681 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94010 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00000 0.00000 0.00000 1.90826 A21 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A22 1.90465 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92240 0.00000 0.00000 0.00000 -0.00001 1.92240 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92238 0.00000 0.00001 0.00000 0.00001 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 -0.00001 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92022 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89583 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89558 0.00000 0.00001 0.00000 0.00001 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92369 0.00000 -0.00001 0.00001 -0.00001 1.92368 A37 1.94130 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08279 0.00000 -0.00007 -0.00006 -0.00013 3.08266 A42 3.10426 0.00000 -0.00003 0.00012 0.00009 3.10435 D1 -3.14137 0.00000 -0.00011 -0.00002 -0.00013 -3.14150 D2 1.05807 0.00000 -0.00012 -0.00002 -0.00014 1.05794 D3 -1.05762 0.00000 -0.00011 -0.00002 -0.00013 -1.05775 D4 1.04190 0.00000 -0.00008 -0.00001 -0.00009 1.04180 D5 -3.14144 0.00000 -0.00009 -0.00001 -0.00010 -3.14154 D6 -1.04161 0.00000 -0.00008 -0.00001 -0.00009 -1.04170 D7 3.11492 0.00000 -0.00008 -0.00001 -0.00009 3.11483 D8 -1.06842 0.00000 -0.00009 -0.00001 -0.00009 -1.06852 D9 1.03141 0.00000 -0.00008 -0.00001 -0.00009 1.03132 D10 -1.03115 0.00000 -0.00007 -0.00002 -0.00008 -1.03123 D11 1.06870 0.00000 -0.00007 -0.00002 -0.00009 1.06861 D12 -3.11465 0.00000 -0.00007 -0.00002 -0.00008 -3.11474 D13 3.10113 0.00000 -0.00005 0.00000 -0.00005 3.10107 D14 -1.09033 0.00000 -0.00005 0.00000 -0.00005 -1.09038 D15 0.99960 0.00000 -0.00005 0.00000 -0.00004 0.99956 D16 1.06916 0.00000 -0.00005 0.00000 -0.00005 1.06910 D17 -3.12230 0.00000 -0.00005 0.00000 -0.00005 -3.12235 D18 -1.03237 0.00000 -0.00004 0.00000 -0.00005 -1.03241 D19 -1.07199 0.00000 -0.00007 0.00001 -0.00006 -1.07205 D20 1.01974 0.00000 -0.00007 0.00001 -0.00006 1.01968 D21 3.10967 0.00000 -0.00006 0.00001 -0.00005 3.10962 D22 -0.99948 0.00000 -0.00005 0.00000 -0.00006 -0.99954 D23 1.09046 0.00000 -0.00006 0.00000 -0.00006 1.09040 D24 -3.10098 0.00000 -0.00006 0.00000 -0.00006 -3.10105 D25 1.03250 0.00000 -0.00006 0.00000 -0.00006 1.03244 D26 3.12245 0.00000 -0.00006 0.00000 -0.00007 3.12238 D27 -1.06900 0.00000 -0.00007 0.00000 -0.00007 -1.06907 D28 -3.10954 0.00000 -0.00004 -0.00001 -0.00005 -3.10959 D29 -1.01959 0.00000 -0.00005 -0.00001 -0.00006 -1.01965 D30 1.07214 0.00000 -0.00005 -0.00001 -0.00006 1.07208 D31 -1.95697 0.00000 0.00007 0.00006 0.00013 -1.95684 D32 1.95670 0.00000 0.00003 0.00011 0.00015 1.95684 D33 0.75537 0.00000 -0.00002 0.00002 -0.00001 0.75537 D34 2.83929 0.00000 -0.00002 0.00002 -0.00001 2.83929 D35 -1.32601 0.00000 -0.00003 0.00002 0.00000 -1.32602 D36 3.11929 0.00000 -0.00003 0.00003 0.00000 3.11929 D37 -1.07998 0.00000 -0.00003 0.00003 0.00000 -1.07998 D38 1.03790 0.00000 -0.00003 0.00004 0.00001 1.03790 D39 -2.83964 0.00000 0.00030 -0.00009 0.00021 -2.83943 D40 -0.75573 0.00000 0.00030 -0.00009 0.00021 -0.75551 D41 1.32567 0.00000 0.00030 -0.00009 0.00021 1.32588 D42 1.07954 0.00000 0.00029 0.00004 0.00033 1.07986 D43 -3.11974 0.00000 0.00030 0.00003 0.00033 -3.11941 D44 -1.03834 0.00000 0.00029 0.00003 0.00033 -1.03802 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000929 0.000006 NO RMS Displacement 0.000303 0.000004 NO Predicted change in Energy=-9.852729D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551318 -0.001896 -0.010150 2 8 0 0.631368 0.021323 -1.094258 3 1 0 -0.262232 0.017600 -0.726322 4 8 0 -1.952265 0.007837 0.109480 5 6 0 -2.710037 -1.161155 -0.087870 6 1 0 -2.036721 -2.007139 0.030216 7 1 0 -3.516876 -1.234288 0.648970 8 1 0 -3.144387 -1.185748 -1.093008 9 6 0 -2.702129 1.188418 -0.044280 10 1 0 -3.508622 1.239543 0.694792 11 1 0 -2.023177 2.024890 0.105140 12 1 0 -3.136083 1.253251 -1.047797 13 6 0 2.936465 0.005103 -0.639834 14 1 0 3.067466 0.899565 -1.248841 15 1 0 3.711161 -0.011803 0.127460 16 1 0 3.061449 -0.866971 -1.281690 17 6 0 1.341797 -1.270938 0.816417 18 1 0 2.063148 -1.334398 1.632668 19 1 0 0.339399 -1.278285 1.248981 20 1 0 1.454006 -2.151430 0.183405 21 6 0 1.350275 1.236997 0.862951 22 1 0 1.468487 2.139586 0.263017 23 1 0 0.347907 1.235055 1.295641 24 1 0 2.071957 1.265269 1.680884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422019 0.000000 3 H 1.949934 0.966391 0.000000 4 O 3.505638 2.850320 1.885437 0.000000 5 C 4.416907 3.684570 2.790848 1.407021 0.000000 6 H 4.110554 3.535223 2.796557 2.018303 1.087652 7 H 5.257359 4.671545 3.748515 2.069283 1.095113 8 H 4.962230 3.964006 3.144729 2.071661 1.095247 9 C 4.416993 3.684666 2.790895 1.407022 2.349991 10 H 5.257481 4.671646 3.748568 2.069285 2.648330 11 H 4.110738 3.535455 2.796689 2.018303 3.264952 12 H 4.962241 3.964024 3.144710 2.071660 2.632933 13 C 1.521572 2.349519 3.199890 4.945822 5.792047 14 H 2.155386 2.594182 3.483931 5.276164 6.242913 15 H 2.164245 3.313431 4.064192 5.663489 6.526803 16 H 2.155380 2.594127 3.483928 5.276170 5.901000 17 C 1.528915 2.413572 2.571630 3.603591 4.152968 18 H 2.176323 3.365130 3.577725 4.499470 5.076766 19 H 2.164100 2.695366 2.437847 2.864314 3.331659 20 H 2.160423 2.651417 2.911660 4.033680 4.288763 21 C 1.528914 2.413578 2.571555 3.603515 4.810543 22 H 2.160422 2.651415 2.911529 4.033543 5.336485 23 H 2.164101 2.695387 2.437785 2.864233 4.123948 24 H 2.176319 3.365132 3.577674 4.499423 5.646547 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778550 1.782020 0.000000 9 C 3.264951 2.648380 2.632885 0.000000 10 H 3.626169 2.474270 3.034952 1.095113 0.000000 11 H 4.032748 3.626173 3.605671 1.087652 1.780732 12 H 3.605670 3.035108 2.439432 1.095247 1.782019 13 C 5.406539 6.696470 6.212910 5.792120 6.696582 14 H 6.011459 7.176947 6.554382 5.901070 6.865728 15 H 6.085144 7.349215 7.061602 6.526892 7.349354 16 H 5.386318 6.865619 6.216882 6.242967 7.177027 17 C 3.546053 4.861696 4.876373 4.810673 5.462955 18 H 4.453017 5.666952 5.879611 5.646646 6.208816 19 H 2.768134 3.902923 4.198838 4.124081 4.631830 20 H 3.497065 5.076176 4.868982 5.336654 6.032238 21 C 4.763361 5.462801 5.467856 4.152999 4.861806 22 H 5.434704 6.032066 5.845960 4.288728 5.076230 23 H 4.218954 4.631672 4.874633 3.331709 3.903057 24 H 5.505869 6.208678 6.396265 5.076809 5.667089 11 12 13 14 15 11 H 0.000000 12 H 1.778553 0.000000 13 C 5.406715 6.212901 0.000000 14 H 5.386489 6.216874 1.090006 0.000000 15 H 6.085331 7.061611 1.090495 1.771762 0.000000 16 H 6.011620 6.554346 1.090006 1.766852 1.771762 17 C 4.763554 5.467928 2.508369 3.457501 2.770193 18 H 5.506015 6.396313 2.778707 3.781844 2.594389 19 H 4.219135 4.874715 3.458245 4.292376 3.772342 20 H 5.434939 5.846078 2.743363 3.736730 3.110608 21 C 3.546157 4.876333 2.508371 2.742676 2.770241 22 H 3.497112 4.868869 2.743377 2.525886 3.110698 23 H 2.768243 4.198836 3.458247 3.739377 3.772370 24 H 4.453102 5.879585 2.778690 3.115776 2.594422 16 17 18 19 20 16 H 0.000000 17 C 2.742708 0.000000 18 H 3.115859 1.091164 0.000000 19 H 3.739389 1.091772 1.766825 0.000000 20 H 2.525908 1.090211 1.771711 1.772056 0.000000 21 C 3.457496 2.508381 2.777179 2.738162 3.457453 22 H 3.736714 3.457453 3.781286 3.732131 4.291778 23 H 4.292371 2.738151 3.107687 2.513787 3.732130 24 H 3.781849 2.777190 2.600128 3.107726 3.781287 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091771 1.772057 0.000000 24 H 1.091164 1.771709 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551383 -0.000007 -0.011116 2 8 0 -0.630877 0.000022 -1.095001 3 1 0 0.262541 -0.000033 -0.726606 4 8 0 1.952159 -0.000013 0.110091 5 6 0 2.706019 1.175015 -0.065161 6 1 0 2.029763 2.016363 0.068254 7 1 0 3.512276 1.237219 0.673319 8 1 0 3.140728 1.219727 -1.069449 9 6 0 2.706123 -1.174976 -0.065158 10 1 0 3.512457 -1.237051 0.673248 11 1 0 2.029967 -2.016385 0.068378 12 1 0 3.140741 -1.219705 -1.069485 13 6 0 -2.936218 -0.000048 -0.641523 14 1 0 -3.063890 -0.883501 -1.267082 15 1 0 -3.711308 -0.000017 0.125559 16 1 0 -3.063897 0.883350 -1.267158 17 6 0 -1.346568 1.254193 0.838952 18 1 0 -2.068493 1.300041 1.655874 19 1 0 -0.344393 1.256932 1.272086 20 1 0 -1.461504 2.145886 0.222322 21 6 0 -1.346494 -1.254189 0.838960 22 1 0 -1.461354 -2.145892 0.222330 23 1 0 -0.344331 -1.256855 1.272120 24 1 0 -2.068438 -1.300087 1.655861 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635901 0.8786539 0.8142760 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0035468554 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9893405687 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000003 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257313 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000130 -0.000000606 -0.000001543 2 8 -0.000000388 0.000001213 0.000001774 3 1 0.000000396 -0.000000867 -0.000000479 4 8 0.000000875 0.000000500 -0.000000633 5 6 -0.000000302 -0.000000694 -0.000000565 6 1 0.000000044 -0.000000138 0.000000115 7 1 -0.000000226 0.000000167 -0.000000540 8 1 0.000000357 0.000000047 -0.000000434 9 6 -0.000000581 0.000000337 0.000000308 10 1 0.000000049 -0.000000069 -0.000000476 11 1 0.000000168 0.000000088 -0.000000338 12 1 0.000000241 -0.000000020 -0.000000389 13 6 0.000000501 -0.000000379 0.000000684 14 1 -0.000000001 -0.000000100 0.000000315 15 1 0.000000119 0.000000162 0.000000318 16 1 0.000000366 0.000000069 0.000000476 17 6 -0.000000693 0.000000026 0.000000739 18 1 -0.000000171 0.000000040 -0.000000027 19 1 0.000000005 0.000000033 -0.000000125 20 1 0.000000057 -0.000000026 0.000000176 21 6 0.000000129 0.000000285 0.000000328 22 1 -0.000000066 0.000000064 0.000000096 23 1 -0.000000475 -0.000000017 0.000000024 24 1 -0.000000277 -0.000000115 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001116 RMS 0.000000234 Search for a local minimum. Step number 27 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.94D-09 DEPred=-9.85D-10 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 Eigenvalues --- 0.00033 0.00060 0.00169 0.00331 0.00367 Eigenvalues --- 0.00394 0.00439 0.00560 0.01263 0.01864 Eigenvalues --- 0.02188 0.04323 0.04721 0.05545 0.05590 Eigenvalues --- 0.05662 0.05709 0.05725 0.05782 0.06538 Eigenvalues --- 0.07420 0.07726 0.07825 0.08123 0.08139 Eigenvalues --- 0.15265 0.15955 0.15975 0.15991 0.15994 Eigenvalues --- 0.16001 0.16004 0.16013 0.16017 0.16036 Eigenvalues --- 0.16061 0.16092 0.16159 0.16447 0.16521 Eigenvalues --- 0.16892 0.17661 0.18867 0.20820 0.29462 Eigenvalues --- 0.29768 0.31709 0.34211 0.34220 0.34230 Eigenvalues --- 0.34236 0.34634 0.34675 0.34702 0.34750 Eigenvalues --- 0.34797 0.34806 0.34813 0.34872 0.34980 Eigenvalues --- 0.35101 0.35241 0.43859 0.44494 0.45423 Eigenvalues --- 0.51115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.87982180D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.27601 -0.25533 -0.16110 0.32802 -0.18760 Iteration 1 RMS(Cart)= 0.00015911 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68723 0.00000 0.00000 0.00000 0.00000 2.68723 R2 2.87535 0.00000 0.00000 0.00000 0.00000 2.87535 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56296 0.00000 0.00000 -0.00002 -0.00002 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91459 0.00000 0.00000 -0.00001 -0.00001 1.91458 A4 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A8 2.00962 0.00000 -0.00009 0.00009 0.00000 2.00962 A9 2.00967 0.00000 -0.00005 -0.00011 -0.00016 2.00951 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00001 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90054 0.00000 0.00000 0.00000 0.00000 1.90054 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90826 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90054 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92240 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 -0.00001 1.92367 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88620 A41 3.08266 0.00000 -0.00001 0.00007 0.00007 3.08272 A42 3.10435 0.00000 -0.00001 -0.00010 -0.00011 3.10424 D1 -3.14150 0.00000 -0.00002 -0.00001 -0.00003 -3.14154 D2 1.05794 0.00000 -0.00002 -0.00002 -0.00004 1.05790 D3 -1.05775 0.00000 -0.00002 -0.00001 -0.00003 -1.05778 D4 1.04180 0.00000 -0.00001 -0.00003 -0.00004 1.04176 D5 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D6 -1.04170 0.00000 -0.00001 -0.00003 -0.00004 -1.04174 D7 3.11483 0.00000 -0.00001 -0.00002 -0.00004 3.11479 D8 -1.06852 0.00000 -0.00002 -0.00002 -0.00004 -1.06855 D9 1.03132 0.00000 -0.00001 -0.00002 -0.00004 1.03128 D10 -1.03123 0.00000 -0.00001 -0.00002 -0.00003 -1.03126 D11 1.06861 0.00000 -0.00001 -0.00002 -0.00004 1.06858 D12 -3.11474 0.00000 -0.00001 -0.00002 -0.00003 -3.11477 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09038 D15 0.99956 0.00000 0.00000 0.00000 0.00000 0.99956 D16 1.06910 0.00000 0.00000 -0.00001 -0.00001 1.06909 D17 -3.12235 0.00000 0.00000 -0.00001 -0.00001 -3.12236 D18 -1.03241 0.00000 0.00000 -0.00001 -0.00001 -1.03242 D19 -1.07205 0.00000 0.00000 -0.00001 -0.00002 -1.07207 D20 1.01968 0.00000 0.00000 -0.00001 -0.00001 1.01967 D21 3.10962 0.00000 0.00000 -0.00001 -0.00001 3.10960 D22 -0.99954 0.00000 -0.00001 -0.00001 -0.00002 -0.99955 D23 1.09040 0.00000 -0.00001 -0.00001 -0.00002 1.09039 D24 -3.10105 0.00000 -0.00001 -0.00001 -0.00002 -3.10107 D25 1.03244 0.00000 -0.00001 -0.00001 -0.00001 1.03242 D26 3.12238 0.00000 -0.00001 -0.00001 -0.00002 3.12236 D27 -1.06907 0.00000 -0.00001 -0.00001 -0.00002 -1.06909 D28 -3.10959 0.00000 -0.00001 0.00000 -0.00001 -3.10960 D29 -1.01965 0.00000 -0.00001 0.00000 -0.00001 -1.01966 D30 1.07208 0.00000 -0.00001 0.00000 -0.00001 1.07207 D31 -1.95684 0.00000 -0.00007 -0.00010 -0.00017 -1.95701 D32 1.95684 0.00000 0.00009 -0.00007 0.00001 1.95686 D33 0.75537 0.00000 0.00018 0.00012 0.00031 0.75568 D34 2.83929 0.00000 0.00018 0.00012 0.00031 2.83959 D35 -1.32602 0.00000 0.00018 0.00012 0.00030 -1.32571 D36 3.11929 0.00000 0.00001 0.00005 0.00006 3.11935 D37 -1.07998 0.00000 0.00001 0.00005 0.00006 -1.07992 D38 1.03790 0.00000 0.00001 0.00005 0.00006 1.03796 D39 -2.83943 0.00000 -0.00017 0.00003 -0.00014 -2.83957 D40 -0.75551 0.00000 -0.00017 0.00003 -0.00014 -0.75565 D41 1.32588 0.00000 -0.00017 0.00003 -0.00014 1.32574 D42 1.07986 0.00000 0.00002 0.00001 0.00003 1.07989 D43 -3.11941 0.00000 0.00002 0.00001 0.00003 -3.11937 D44 -1.03802 0.00000 0.00002 0.00001 0.00003 -1.03799 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000592 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-1.496805D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551298 -0.001904 -0.010150 2 8 0 0.631308 0.021273 -1.094227 3 1 0 -0.262275 0.017455 -0.726253 4 8 0 -1.952265 0.007751 0.109614 5 6 0 -2.710150 -1.161155 -0.087830 6 1 0 -2.036974 -2.007223 0.030448 7 1 0 -3.517155 -1.234138 0.648844 8 1 0 -3.144291 -1.185745 -1.093058 9 6 0 -2.701961 1.188421 -0.044298 10 1 0 -3.508547 1.239677 0.694663 11 1 0 -2.022923 2.024814 0.105176 12 1 0 -3.135769 1.253267 -1.047877 13 6 0 2.936425 0.005195 -0.639874 14 1 0 3.067332 0.899657 -1.248903 15 1 0 3.711147 -0.011630 0.127396 16 1 0 3.061465 -0.866880 -1.281718 17 6 0 1.341881 -1.270971 0.816407 18 1 0 2.063267 -1.334397 1.632630 19 1 0 0.339500 -1.278384 1.249008 20 1 0 1.454121 -2.151446 0.183379 21 6 0 1.350192 1.236963 0.862973 22 1 0 1.468338 2.139569 0.263052 23 1 0 0.347830 1.234948 1.295675 24 1 0 2.071884 1.265267 1.680897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422020 0.000000 3 H 1.949930 0.966390 0.000000 4 O 3.505623 2.850310 1.885427 0.000000 5 C 4.416994 3.684604 2.790841 1.407023 0.000000 6 H 4.110796 3.535451 2.796689 2.018307 1.087652 7 H 5.257555 4.671626 3.748549 2.069284 1.095113 8 H 4.962129 3.963842 3.144559 2.071660 1.095247 9 C 4.416815 3.684463 2.790751 1.407024 2.349993 10 H 5.257406 4.671513 3.748481 2.069284 2.648344 11 H 4.110467 3.535207 2.796541 2.018305 3.264954 12 H 4.961948 3.963689 3.144462 2.071660 2.632921 13 C 1.521572 2.349523 3.199890 4.945810 5.792144 14 H 2.155384 2.594166 3.483924 5.276118 6.242942 15 H 2.164246 3.313435 4.064191 5.663473 6.526927 16 H 2.155382 2.594153 3.483940 5.276199 5.901144 17 C 1.528915 2.413572 2.571607 3.603621 4.153151 18 H 2.176321 3.365129 3.577706 4.499493 5.076958 19 H 2.164100 2.695368 2.437825 2.864359 3.331853 20 H 2.160423 2.651416 2.911629 4.033738 4.288984 21 C 1.528915 2.413573 2.571555 3.603435 4.810549 22 H 2.160423 2.651416 2.911548 4.033450 5.336446 23 H 2.164097 2.695366 2.437767 2.864121 4.123910 24 H 2.176321 3.365129 3.577667 4.499339 5.646571 6 7 8 9 10 6 H 0.000000 7 H 1.780733 0.000000 8 H 1.778551 1.782019 0.000000 9 C 3.264956 2.648354 2.632911 0.000000 10 H 3.626165 2.474254 3.035013 1.095112 0.000000 11 H 4.032753 3.626164 3.605679 1.087652 1.780734 12 H 3.605680 3.035045 2.439445 1.095247 1.782020 13 C 5.406834 6.696673 6.212795 5.791903 6.696462 14 H 6.011707 7.177045 6.554193 5.900779 6.865511 15 H 6.085448 7.349474 7.061521 6.526680 7.349254 16 H 5.386672 6.865871 6.216806 6.242800 7.176958 17 C 3.546330 4.862064 4.876378 4.810622 5.463042 18 H 4.453274 5.667362 5.879637 5.646600 6.208925 19 H 2.768343 3.903325 4.198888 4.124107 4.631997 20 H 3.497417 5.076583 4.869011 5.336625 6.032346 21 C 4.763479 5.462898 5.467719 4.152764 4.861654 22 H 5.434814 6.032070 5.845776 4.288420 5.075971 23 H 4.218976 4.631725 4.874496 3.331504 3.902932 24 H 5.505986 6.208825 6.396153 5.076593 5.666968 11 12 13 14 15 11 H 0.000000 12 H 1.778551 0.000000 13 C 5.406394 6.212543 0.000000 14 H 5.386111 6.216423 1.090006 0.000000 15 H 6.084994 7.061267 1.090495 1.771762 0.000000 16 H 6.011353 6.554038 1.090006 1.766851 1.771762 17 C 4.763397 5.467786 2.508371 3.457500 2.770215 18 H 5.505847 6.396178 2.778702 3.781847 2.594407 19 H 4.219065 4.874673 3.458247 4.292375 3.772357 20 H 5.434804 5.845952 2.743369 3.736724 3.110645 21 C 3.545824 4.876009 2.508374 2.742693 2.770229 22 H 3.496713 4.868457 2.743375 2.525899 3.110667 23 H 2.767967 4.198575 3.458247 3.739383 3.772365 24 H 4.452780 5.879286 2.778703 3.115816 2.594420 16 17 18 19 20 16 H 0.000000 17 C 2.742697 0.000000 18 H 3.115829 1.091164 0.000000 19 H 3.739385 1.091772 1.766826 0.000000 20 H 2.525901 1.090211 1.771710 1.772056 0.000000 21 C 3.457501 2.508380 2.777182 2.738155 3.457451 22 H 3.736723 3.457452 3.781285 3.732129 4.291778 23 H 4.292371 2.738150 3.107699 2.513778 3.732124 24 H 3.781852 2.777184 2.600126 3.107707 3.781286 21 22 23 24 21 C 0.000000 22 H 1.090212 0.000000 23 H 1.091772 1.772058 0.000000 24 H 1.091164 1.771709 1.766827 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551369 0.000012 -0.011119 2 8 0 -0.630834 0.000036 -1.094981 3 1 0 0.262571 0.000071 -0.726554 4 8 0 1.952154 0.000032 0.110192 5 6 0 2.706143 1.174959 -0.065198 6 1 0 2.030040 2.016402 0.068390 7 1 0 3.512574 1.237027 0.673104 8 1 0 3.140636 1.219632 -1.069582 9 6 0 2.705930 -1.175034 -0.065180 10 1 0 3.512364 -1.237227 0.673107 11 1 0 2.029677 -2.016351 0.068444 12 1 0 3.140393 -1.219813 -1.069572 13 6 0 -2.936190 -0.000127 -0.641557 14 1 0 -3.063787 -0.883597 -1.267107 15 1 0 -3.711298 -0.000141 0.125507 16 1 0 -3.063917 0.883255 -1.267206 17 6 0 -1.346632 1.254259 0.838898 18 1 0 -2.068584 1.300111 1.655795 19 1 0 -0.344471 1.257062 1.272062 20 1 0 -1.461591 2.145919 0.222225 21 6 0 -1.346430 -1.254121 0.839017 22 1 0 -1.461242 -2.145859 0.222427 23 1 0 -0.344268 -1.256716 1.272181 24 1 0 -2.068377 -1.300015 1.655916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635811 0.8786686 0.8142892 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0047673712 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9905609165 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001217 0.000000046 -0.000001535 2 8 0.000001127 0.000000264 0.000001374 3 1 -0.000000085 -0.000000377 -0.000000346 4 8 0.000000785 -0.000000061 -0.000000609 5 6 -0.000000743 0.000000055 -0.000000254 6 1 0.000000221 0.000000274 -0.000000118 7 1 -0.000000056 0.000000036 -0.000000507 8 1 0.000000213 -0.000000045 -0.000000406 9 6 -0.000000493 -0.000000168 -0.000000159 10 1 -0.000000078 -0.000000005 -0.000000344 11 1 0.000000105 -0.000000071 -0.000000234 12 1 0.000000107 0.000000048 -0.000000428 13 6 0.000000232 0.000000174 0.000000570 14 1 0.000000068 -0.000000096 0.000000404 15 1 -0.000000091 -0.000000015 0.000000425 16 1 0.000000186 -0.000000042 0.000000357 17 6 0.000000207 0.000000012 0.000000605 18 1 -0.000000152 -0.000000075 0.000000278 19 1 -0.000000352 0.000000017 -0.000000058 20 1 -0.000000012 -0.000000213 0.000000056 21 6 0.000000357 0.000000111 0.000000137 22 1 -0.000000086 -0.000000069 0.000000228 23 1 0.000000010 0.000000188 0.000000260 24 1 -0.000000253 0.000000011 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001535 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001129 RMS 0.000000208 Search for a local minimum. Step number 28 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.79D-10 DEPred=-1.50D-10 R= 3.20D+00 Trust test= 3.20D+00 RLast= 6.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00042 0.00075 0.00174 0.00283 0.00355 Eigenvalues --- 0.00387 0.00418 0.00539 0.01000 0.01855 Eigenvalues --- 0.02126 0.04333 0.04817 0.05544 0.05589 Eigenvalues --- 0.05662 0.05704 0.05721 0.05783 0.06536 Eigenvalues --- 0.07392 0.07730 0.07822 0.08124 0.08140 Eigenvalues --- 0.15480 0.15858 0.15958 0.15990 0.15994 Eigenvalues --- 0.16002 0.16005 0.16016 0.16027 0.16043 Eigenvalues --- 0.16063 0.16090 0.16163 0.16439 0.16571 Eigenvalues --- 0.17118 0.17678 0.18965 0.20608 0.29450 Eigenvalues --- 0.29710 0.31752 0.34210 0.34220 0.34232 Eigenvalues --- 0.34235 0.34640 0.34677 0.34699 0.34738 Eigenvalues --- 0.34805 0.34807 0.34819 0.34849 0.34963 Eigenvalues --- 0.35101 0.35236 0.43876 0.44486 0.45190 Eigenvalues --- 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.29761231D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.75558 0.40465 -0.24063 0.06026 0.02015 Iteration 1 RMS(Cart)= 0.00013815 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68723 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87535 0.00000 0.00000 0.00000 0.00000 2.87535 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 -0.00002 0.00001 -0.00001 3.56293 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88375 0.00000 0.00000 0.00000 0.00001 1.88376 A8 2.00962 0.00000 0.00001 -0.00003 -0.00001 2.00961 A9 2.00951 0.00000 0.00010 0.00001 0.00012 2.00963 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90054 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92367 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88620 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08272 0.00000 -0.00005 -0.00001 -0.00006 3.08267 A42 3.10424 0.00000 0.00003 0.00002 0.00005 3.10429 D1 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D2 1.05790 0.00000 -0.00001 -0.00003 -0.00004 1.05786 D3 -1.05778 0.00000 -0.00001 -0.00003 -0.00004 -1.05782 D4 1.04176 0.00000 0.00000 -0.00001 -0.00001 1.04175 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 -1.04174 0.00000 0.00000 -0.00001 -0.00001 -1.04175 D7 3.11479 0.00000 0.00000 -0.00001 -0.00001 3.11478 D8 -1.06855 0.00000 0.00000 -0.00001 -0.00001 -1.06856 D9 1.03128 0.00000 0.00000 -0.00001 -0.00001 1.03128 D10 -1.03126 0.00000 0.00000 -0.00001 -0.00001 -1.03128 D11 1.06858 0.00000 0.00000 -0.00001 -0.00001 1.06856 D12 -3.11477 0.00000 0.00000 -0.00001 -0.00001 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 -0.00001 3.10106 D14 -1.09038 0.00000 0.00000 0.00000 -0.00001 -1.09039 D15 0.99956 0.00000 0.00000 0.00000 -0.00001 0.99955 D16 1.06909 0.00000 0.00000 -0.00001 -0.00001 1.06909 D17 -3.12236 0.00000 0.00000 -0.00001 -0.00001 -3.12237 D18 -1.03242 0.00000 0.00000 0.00000 -0.00001 -1.03243 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01966 D21 3.10960 0.00000 0.00000 0.00000 0.00000 3.10960 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99956 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10960 0.00000 0.00000 0.00000 -0.00001 -3.10961 D29 -1.01966 0.00000 0.00000 0.00000 -0.00001 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 -0.00001 1.07206 D31 -1.95701 0.00000 0.00009 0.00004 0.00013 -1.95688 D32 1.95686 0.00000 -0.00005 0.00006 0.00001 1.95686 D33 0.75568 0.00000 -0.00018 0.00001 -0.00016 0.75551 D34 2.83959 0.00000 -0.00018 0.00001 -0.00016 2.83943 D35 -1.32571 0.00000 -0.00017 0.00001 -0.00016 -1.32587 D36 3.11935 0.00000 0.00000 0.00000 0.00000 3.11935 D37 -1.07992 0.00000 0.00000 0.00000 0.00000 -1.07992 D38 1.03796 0.00000 0.00000 0.00000 0.00000 1.03797 D39 -2.83957 0.00000 0.00014 -0.00004 0.00010 -2.83947 D40 -0.75565 0.00000 0.00014 -0.00004 0.00010 -0.75555 D41 1.32574 0.00000 0.00014 -0.00004 0.00010 1.32584 D42 1.07989 0.00000 0.00001 -0.00001 0.00000 1.07989 D43 -3.11937 0.00000 0.00001 -0.00001 0.00000 -3.11938 D44 -1.03799 0.00000 0.00001 -0.00001 0.00000 -1.03799 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-6.850739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551302 -0.001881 -0.010158 2 8 0 0.631347 0.021355 -1.094261 3 1 0 -0.262250 0.017573 -0.726320 4 8 0 -1.952243 0.007801 0.109525 5 6 0 -2.710033 -1.161174 -0.087875 6 1 0 -2.036753 -2.007175 0.030293 7 1 0 -3.516943 -1.234268 0.648892 8 1 0 -3.144288 -1.185770 -1.093053 9 6 0 -2.702077 1.188401 -0.044252 10 1 0 -3.508582 1.239546 0.694805 11 1 0 -2.023106 2.024856 0.105178 12 1 0 -3.136009 1.253243 -1.047778 13 6 0 2.936449 0.005108 -0.639841 14 1 0 3.067436 0.899549 -1.248882 15 1 0 3.711146 -0.011758 0.127453 16 1 0 3.061447 -0.866987 -1.281665 17 6 0 1.341768 -1.270924 0.816407 18 1 0 2.063129 -1.334399 1.632646 19 1 0 0.339376 -1.278253 1.248984 20 1 0 1.453954 -2.151414 0.183389 21 6 0 1.350269 1.237011 0.862948 22 1 0 1.468506 2.139601 0.263023 23 1 0 0.347894 1.235082 1.295620 24 1 0 2.071938 1.265263 1.680894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422018 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505602 2.850303 1.885421 0.000000 5 C 4.416896 3.684564 2.790824 1.407023 0.000000 6 H 4.110594 3.535296 2.796593 2.018304 1.087653 7 H 5.257398 4.671561 3.748512 2.069284 1.095113 8 H 4.962139 3.963909 3.144626 2.071661 1.095247 9 C 4.416918 3.684594 2.790844 1.407023 2.349993 10 H 5.257427 4.671591 3.748531 2.069284 2.648344 11 H 4.110639 3.535363 2.796639 2.018304 3.264954 12 H 4.962144 3.963923 3.144632 2.071660 2.632922 13 C 1.521572 2.349522 3.199892 4.945793 5.792032 14 H 2.155383 2.594159 3.483929 5.276141 6.242889 15 H 2.164246 3.313434 4.064193 5.663452 6.526796 16 H 2.155383 2.594158 3.483937 5.276150 5.900988 17 C 1.528916 2.413573 2.571595 3.603516 4.152934 18 H 2.176322 3.365129 3.577700 4.499402 5.076739 19 H 2.164100 2.695371 2.437816 2.864232 3.331635 20 H 2.160423 2.651415 2.911603 4.033590 4.288700 21 C 1.528915 2.413573 2.571579 3.603497 4.810552 22 H 2.160424 2.651419 2.911584 4.033567 5.336519 23 H 2.164100 2.695368 2.437795 2.864205 4.123956 24 H 2.176321 3.365129 3.577687 4.499383 5.646537 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648354 2.632912 0.000000 10 H 3.626163 2.474254 3.035013 1.095113 0.000000 11 H 4.032750 3.626164 3.605680 1.087652 1.780733 12 H 3.605680 3.035047 2.439448 1.095247 1.782020 13 C 5.406580 6.696503 6.212806 5.792053 6.696532 14 H 6.011496 7.176961 6.554263 5.901004 6.865678 15 H 6.085185 7.349266 7.061510 6.526813 7.349294 16 H 5.386363 6.865651 6.216780 6.242918 7.176991 17 C 3.546046 4.861736 4.876268 4.810581 5.462887 18 H 4.452999 5.667011 5.879518 5.646565 6.208760 19 H 2.768127 3.902979 4.198763 4.123988 4.631761 20 H 3.497038 5.076186 4.868840 5.336551 6.032157 21 C 4.763400 5.462856 5.467802 4.152937 4.861760 22 H 5.434773 6.032130 5.845931 4.288701 5.076213 23 H 4.218984 4.631728 4.874589 3.331630 3.902999 24 H 5.505877 6.208726 6.396199 5.076736 5.667030 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406627 6.212809 0.000000 14 H 5.386410 6.216774 1.090006 0.000000 15 H 6.085223 7.061510 1.090495 1.771762 0.000000 16 H 6.011553 6.554277 1.090006 1.766851 1.771762 17 C 4.763443 5.467823 2.508371 3.457499 2.770218 18 H 5.505912 6.396218 2.778698 3.781846 2.594407 19 H 4.219022 4.874617 3.458246 4.292373 3.772357 20 H 5.434822 5.845958 2.743372 3.736724 3.110655 21 C 3.546065 4.876252 2.508371 2.742694 2.770220 22 H 3.497061 4.868818 2.743371 2.525898 3.110653 23 H 2.768128 4.198741 3.458246 3.739383 3.772359 24 H 4.453004 5.879499 2.778701 3.115822 2.594411 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115818 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777184 2.738153 3.457452 22 H 3.736723 3.457453 3.781286 3.732129 4.291779 23 H 4.292373 2.738155 3.107708 2.513782 3.732128 24 H 3.781848 2.777181 2.600125 3.107699 3.781284 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551367 -0.000002 -0.011118 2 8 0 -0.630864 0.000014 -1.095005 3 1 0 0.262554 0.000001 -0.726609 4 8 0 1.952138 -0.000003 0.110120 5 6 0 2.706028 1.175002 -0.065170 6 1 0 2.029820 2.016373 0.068342 7 1 0 3.512362 1.237148 0.673230 8 1 0 3.140638 1.219727 -1.069501 9 6 0 2.706055 -1.174991 -0.065167 10 1 0 3.512406 -1.237106 0.673218 11 1 0 2.029871 -2.016377 0.068373 12 1 0 3.140645 -1.219721 -1.069506 13 6 0 -2.936207 -0.000007 -0.641517 14 1 0 -3.063880 -0.883429 -1.267119 15 1 0 -3.711293 -0.000018 0.125570 16 1 0 -3.063893 0.883422 -1.267107 17 6 0 -1.346518 1.254184 0.838963 18 1 0 -2.068449 1.300047 1.655878 19 1 0 -0.344347 1.256888 1.272103 20 1 0 -1.461425 2.145887 0.222340 21 6 0 -1.346499 -1.254196 0.838945 22 1 0 -1.461398 -2.145893 0.222311 23 1 0 -0.344325 -1.256894 1.272080 24 1 0 -2.068426 -1.300078 1.655863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635898 0.8786689 0.8142889 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0048499430 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9906434659 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000615 -0.000000133 -0.000000238 2 8 0.000000568 0.000000124 0.000000257 3 1 0.000000281 -0.000000074 0.000000058 4 8 -0.000000137 -0.000000080 -0.000000555 5 6 0.000000015 0.000000043 -0.000000130 6 1 -0.000000097 0.000000057 -0.000000163 7 1 -0.000000068 0.000000045 -0.000000537 8 1 0.000000221 -0.000000017 -0.000000409 9 6 -0.000000064 -0.000000040 -0.000000103 10 1 -0.000000049 0.000000015 -0.000000482 11 1 -0.000000020 -0.000000006 -0.000000216 12 1 0.000000158 0.000000012 -0.000000397 13 6 0.000000119 -0.000000051 0.000000355 14 1 0.000000193 0.000000075 0.000000297 15 1 -0.000000010 0.000000002 0.000000486 16 1 0.000000174 -0.000000054 0.000000318 17 6 -0.000000084 0.000000025 0.000000261 18 1 -0.000000184 -0.000000005 0.000000251 19 1 -0.000000094 -0.000000018 0.000000004 20 1 -0.000000015 -0.000000001 0.000000179 21 6 0.000000006 0.000000052 0.000000296 22 1 -0.000000026 0.000000015 0.000000110 23 1 -0.000000077 0.000000011 0.000000086 24 1 -0.000000194 0.000000002 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000615 RMS 0.000000218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000086 Search for a local minimum. Step number 29 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.45D-10 DEPred=-6.85D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 3.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00048 0.00080 0.00179 0.00305 0.00347 Eigenvalues --- 0.00386 0.00418 0.00561 0.00770 0.01869 Eigenvalues --- 0.02182 0.04378 0.04733 0.05551 0.05588 Eigenvalues --- 0.05662 0.05702 0.05724 0.05781 0.06537 Eigenvalues --- 0.07624 0.07734 0.07824 0.08126 0.08144 Eigenvalues --- 0.15255 0.15859 0.15956 0.15990 0.15993 Eigenvalues --- 0.16001 0.16005 0.16016 0.16030 0.16034 Eigenvalues --- 0.16064 0.16093 0.16159 0.16426 0.16552 Eigenvalues --- 0.17051 0.17757 0.18501 0.19891 0.29400 Eigenvalues --- 0.29638 0.31817 0.34210 0.34219 0.34234 Eigenvalues --- 0.34238 0.34647 0.34679 0.34692 0.34758 Eigenvalues --- 0.34806 0.34811 0.34820 0.34869 0.34979 Eigenvalues --- 0.35110 0.35257 0.43562 0.44531 0.45056 Eigenvalues --- 0.51306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.62627046D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.02766 0.10383 -0.14738 0.01165 0.00425 Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87535 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56293 0.00000 0.00000 0.00000 -0.00001 3.56292 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91458 0.00000 0.00000 0.00000 0.00000 1.91458 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 -0.00002 -0.00002 2.00959 A9 2.00963 0.00000 -0.00002 0.00001 -0.00001 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08267 0.00000 0.00001 0.00000 0.00001 3.08268 A42 3.10429 0.00000 -0.00002 0.00003 0.00001 3.10430 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D2 1.05786 0.00000 0.00000 -0.00001 -0.00001 1.05785 D3 -1.05782 0.00000 0.00000 -0.00001 -0.00001 -1.05783 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04176 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06857 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03127 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11479 D13 3.10106 0.00000 0.00000 0.00000 0.00000 3.10106 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12237 0.00000 0.00000 0.00000 0.00000 -3.12237 D18 -1.03243 0.00000 0.00000 0.00000 0.00000 -1.03243 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01966 0.00000 0.00000 0.00000 0.00000 1.01966 D21 3.10960 0.00000 0.00000 0.00000 0.00000 3.10960 D22 -0.99956 0.00000 0.00000 0.00000 0.00000 -0.99956 D23 1.09038 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07206 0.00000 0.00000 0.00000 0.00000 1.07206 D31 -1.95688 0.00000 -0.00002 0.00000 -0.00002 -1.95689 D32 1.95686 0.00000 0.00000 0.00002 0.00002 1.95688 D33 0.75551 0.00000 0.00003 0.00002 0.00005 0.75557 D34 2.83943 0.00000 0.00003 0.00002 0.00005 2.83948 D35 -1.32587 0.00000 0.00003 0.00002 0.00005 -1.32582 D36 3.11935 0.00000 0.00001 0.00001 0.00002 3.11937 D37 -1.07992 0.00000 0.00001 0.00001 0.00002 -1.07990 D38 1.03797 0.00000 0.00001 0.00001 0.00002 1.03799 D39 -2.83947 0.00000 -0.00002 -0.00002 -0.00004 -2.83950 D40 -0.75555 0.00000 -0.00002 -0.00002 -0.00004 -0.75559 D41 1.32584 0.00000 -0.00002 -0.00002 -0.00004 1.32580 D42 1.07989 0.00000 0.00000 0.00000 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D44 -1.03799 0.00000 0.00000 0.00000 0.00000 -1.03799 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.217136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551301 -0.001878 -0.010154 2 8 0 0.631331 0.021363 -1.094242 3 1 0 -0.262261 0.017580 -0.726288 4 8 0 -1.952255 0.007800 0.109550 5 6 0 -2.710031 -1.161177 -0.087888 6 1 0 -2.036756 -2.007177 0.030319 7 1 0 -3.516981 -1.234271 0.648835 8 1 0 -3.144231 -1.185777 -1.093090 9 6 0 -2.702090 1.188397 -0.044247 10 1 0 -3.508624 1.239530 0.694780 11 1 0 -2.023130 2.024855 0.105217 12 1 0 -3.135983 1.253244 -1.047789 13 6 0 2.936440 0.005100 -0.639857 14 1 0 3.067422 0.899538 -1.248904 15 1 0 3.711148 -0.011766 0.127426 16 1 0 3.061424 -0.866999 -1.281678 17 6 0 1.341771 -1.270918 0.816418 18 1 0 2.063144 -1.334396 1.632646 19 1 0 0.339385 -1.278239 1.249009 20 1 0 1.453941 -2.151410 0.183400 21 6 0 1.350292 1.237017 0.862954 22 1 0 1.468526 2.139606 0.263025 23 1 0 0.347922 1.235097 1.295641 24 1 0 2.071973 1.265266 1.680889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505614 2.850301 1.885418 0.000000 5 C 4.416896 3.684542 2.790807 1.407023 0.000000 6 H 4.110598 3.535293 2.796592 2.018304 1.087652 7 H 5.257428 4.671555 3.748506 2.069284 1.095112 8 H 4.962096 3.963844 3.144577 2.071661 1.095247 9 C 4.416929 3.684583 2.790835 1.407023 2.349992 10 H 5.257459 4.671590 3.748529 2.069284 2.648342 11 H 4.110659 3.535370 2.796643 2.018304 3.264953 12 H 4.962122 3.963880 3.144600 2.071660 2.632922 13 C 1.521572 2.349522 3.199892 4.945801 5.792021 14 H 2.155383 2.594157 3.483930 5.276149 6.242874 15 H 2.164246 3.313433 4.064193 5.663465 6.526794 16 H 2.155384 2.594161 3.483937 5.276151 5.900963 17 C 1.528916 2.413573 2.571592 3.603524 4.152940 18 H 2.176322 3.365129 3.577697 4.499416 5.076755 19 H 2.164100 2.695371 2.437812 2.864242 3.331657 20 H 2.160424 2.651415 2.911598 4.033586 4.288686 21 C 1.528916 2.413573 2.571583 3.603527 4.810577 22 H 2.160424 2.651418 2.911590 4.033595 5.336539 23 H 2.164100 2.695368 2.437800 2.864243 4.123998 24 H 2.176322 3.365129 3.577690 4.499415 5.646570 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648344 2.632919 0.000000 10 H 3.626156 2.474241 3.035025 1.095112 0.000000 11 H 4.032750 3.626156 3.605685 1.087652 1.780734 12 H 3.605685 3.035033 2.439456 1.095247 1.782020 13 C 5.406576 6.696522 6.212742 5.792060 6.696560 14 H 6.011492 7.176972 6.554194 5.901010 6.865704 15 H 6.085186 7.349301 7.061457 6.526828 7.349336 16 H 5.386351 6.865652 6.216698 6.242915 7.177004 17 C 3.546050 4.861779 4.876236 4.810590 5.462918 18 H 4.453006 5.667072 5.879497 5.646584 6.208807 19 H 2.768140 3.903038 4.198757 4.124000 4.631793 20 H 3.497028 5.076204 4.868785 5.336547 6.032167 21 C 4.763419 5.462916 5.467794 4.152972 4.861826 22 H 5.434791 6.032178 5.845917 4.288736 5.076276 23 H 4.219012 4.631805 4.874608 3.331675 3.903077 24 H 5.505897 6.208802 6.396198 5.076778 5.667110 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406651 6.212777 0.000000 14 H 5.386437 6.216735 1.090006 0.000000 15 H 6.085249 7.061486 1.090495 1.771762 0.000000 16 H 6.011571 6.554235 1.090006 1.766851 1.771762 17 C 4.763453 5.467810 2.508371 3.457500 2.770220 18 H 5.505928 6.396213 2.778699 3.781847 2.594409 19 H 4.219025 4.874616 3.458246 4.292373 3.772358 20 H 5.434826 5.845931 2.743372 3.736723 3.110658 21 C 3.546101 4.876256 2.508371 2.742695 2.770217 22 H 3.497104 4.868817 2.743370 2.525899 3.110649 23 H 2.768162 4.198761 3.458246 3.739384 3.772357 24 H 4.453043 5.879510 2.778701 3.115825 2.594408 16 17 18 19 20 16 H 0.000000 17 C 2.742693 0.000000 18 H 3.115816 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777183 2.738153 3.457452 22 H 3.736724 3.457453 3.781285 3.732129 4.291780 23 H 4.292374 2.738156 3.107708 2.513783 3.732129 24 H 3.781847 2.777180 2.600124 3.107700 3.781284 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551369 -0.000002 -0.011119 2 8 0 -0.630850 0.000015 -1.094990 3 1 0 0.262562 -0.000001 -0.726581 4 8 0 1.952147 -0.000005 0.110142 5 6 0 2.706025 1.175004 -0.065176 6 1 0 2.029822 2.016371 0.068381 7 1 0 3.512399 1.237144 0.673181 8 1 0 3.140580 1.219740 -1.069530 9 6 0 2.706064 -1.174989 -0.065173 10 1 0 3.512444 -1.237097 0.673181 11 1 0 2.029891 -2.016379 0.068393 12 1 0 3.140616 -1.219716 -1.069529 13 6 0 -2.936199 0.000010 -0.641539 14 1 0 -3.063869 -0.883403 -1.267154 15 1 0 -3.711297 -0.000005 0.125536 16 1 0 -3.063870 0.883448 -1.267119 17 6 0 -1.346523 1.254174 0.838978 18 1 0 -2.068466 1.300034 1.655882 19 1 0 -0.344358 1.256865 1.272134 20 1 0 -1.461413 2.145883 0.222362 21 6 0 -1.346526 -1.254207 0.838935 22 1 0 -1.461424 -2.145896 0.222291 23 1 0 -0.344359 -1.256918 1.272086 24 1 0 -2.068466 -1.300090 1.655842 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635870 0.8786665 0.8142871 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0046444335 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9904380022 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000150 -0.000000037 0.000000314 2 8 0.000000495 0.000000043 0.000000032 3 1 0.000000003 -0.000000021 -0.000000127 4 8 -0.000000025 -0.000000118 -0.000000434 5 6 -0.000000076 -0.000000252 -0.000000243 6 1 -0.000000006 -0.000000039 -0.000000315 7 1 0.000000032 0.000000063 -0.000000365 8 1 0.000000066 0.000000005 -0.000000285 9 6 -0.000000010 0.000000332 -0.000000313 10 1 -0.000000006 -0.000000021 -0.000000359 11 1 0.000000003 0.000000074 -0.000000294 12 1 0.000000069 -0.000000018 -0.000000309 13 6 0.000000081 0.000000041 0.000000328 14 1 0.000000207 0.000000015 0.000000367 15 1 -0.000000053 -0.000000018 0.000000453 16 1 0.000000169 -0.000000037 0.000000327 17 6 -0.000000011 0.000000104 0.000000124 18 1 -0.000000215 0.000000003 0.000000263 19 1 -0.000000175 -0.000000049 0.000000045 20 1 0.000000000 -0.000000026 0.000000171 21 6 -0.000000021 0.000000033 0.000000180 22 1 -0.000000035 -0.000000063 0.000000195 23 1 -0.000000087 -0.000000014 0.000000031 24 1 -0.000000256 0.000000001 0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000495 RMS 0.000000191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000138 Search for a local minimum. Step number 30 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -7.01D-11 DEPred=-1.22D-11 R= 5.76D+00 Trust test= 5.76D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00034 0.00085 0.00135 0.00346 0.00354 Eigenvalues --- 0.00398 0.00457 0.00543 0.00591 0.01905 Eigenvalues --- 0.03016 0.04244 0.04625 0.05544 0.05591 Eigenvalues --- 0.05662 0.05702 0.05726 0.05786 0.06540 Eigenvalues --- 0.07457 0.07733 0.07831 0.08126 0.08141 Eigenvalues --- 0.14826 0.15849 0.15958 0.15970 0.15992 Eigenvalues --- 0.16000 0.16011 0.16016 0.16032 0.16050 Eigenvalues --- 0.16064 0.16102 0.16170 0.16426 0.16449 Eigenvalues --- 0.16849 0.17743 0.18465 0.20762 0.29335 Eigenvalues --- 0.29597 0.31864 0.34211 0.34219 0.34230 Eigenvalues --- 0.34242 0.34643 0.34683 0.34699 0.34748 Eigenvalues --- 0.34791 0.34808 0.34829 0.34906 0.34976 Eigenvalues --- 0.35101 0.35279 0.43105 0.44508 0.45175 Eigenvalues --- 0.50894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.96837881D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22721 1.10776 -0.17821 -0.20051 0.04374 Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56292 0.00000 0.00000 0.00000 0.00000 3.56292 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91458 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93082 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00959 0.00000 0.00002 0.00002 0.00004 2.00963 A9 2.00962 0.00000 0.00002 -0.00001 0.00000 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 -0.00001 0.00002 0.00000 3.08268 A42 3.10430 0.00000 -0.00002 -0.00001 -0.00003 3.10427 D1 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D2 1.05785 0.00000 -0.00001 0.00000 -0.00001 1.05784 D3 -1.05783 0.00000 -0.00001 0.00000 -0.00001 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04176 0.00000 0.00000 0.00000 0.00000 -1.04176 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06857 0.00000 0.00000 0.00000 0.00000 -1.06857 D9 1.03127 0.00000 0.00000 0.00000 0.00000 1.03127 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11479 0.00000 0.00000 0.00000 0.00000 -3.11479 D13 3.10106 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09038 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12237 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03243 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07207 0.00000 0.00000 0.00001 0.00000 -1.07206 D20 1.01966 0.00000 0.00000 0.00001 0.00001 1.01967 D21 3.10960 0.00000 0.00000 0.00001 0.00000 3.10961 D22 -0.99956 0.00000 0.00000 0.00001 0.00000 -0.99955 D23 1.09038 0.00000 0.00000 0.00001 0.00000 1.09039 D24 -3.10107 0.00000 0.00000 0.00001 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03243 D26 3.12236 0.00000 0.00000 0.00001 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00001 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07206 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95689 0.00000 0.00003 -0.00001 0.00002 -1.95688 D32 1.95688 0.00000 -0.00002 -0.00002 -0.00003 1.95685 D33 0.75557 0.00000 -0.00005 0.00001 -0.00004 0.75553 D34 2.83948 0.00000 -0.00005 0.00001 -0.00004 2.83945 D35 -1.32582 0.00000 -0.00005 0.00001 -0.00004 -1.32586 D36 3.11937 0.00000 -0.00001 0.00001 0.00001 3.11938 D37 -1.07990 0.00000 -0.00001 0.00001 0.00001 -1.07989 D38 1.03799 0.00000 -0.00001 0.00001 0.00001 1.03799 D39 -2.83950 0.00000 0.00003 0.00003 0.00006 -2.83944 D40 -0.75559 0.00000 0.00003 0.00003 0.00006 -0.75553 D41 1.32580 0.00000 0.00003 0.00003 0.00006 1.32586 D42 1.07989 0.00000 -0.00001 0.00001 0.00000 1.07989 D43 -3.11938 0.00000 -0.00001 0.00001 0.00000 -3.11938 D44 -1.03799 0.00000 -0.00001 0.00001 0.00000 -1.03799 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.201632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551303 -0.001878 -0.010158 2 8 0 0.631348 0.021359 -1.094257 3 1 0 -0.262249 0.017558 -0.726317 4 8 0 -1.952246 0.007786 0.109514 5 6 0 -2.710055 -1.161178 -0.087877 6 1 0 -2.036792 -2.007190 0.030313 7 1 0 -3.516976 -1.234246 0.648881 8 1 0 -3.144298 -1.185782 -1.093060 9 6 0 -2.702066 1.188396 -0.044255 10 1 0 -3.508562 1.239552 0.694811 11 1 0 -2.023081 2.024842 0.105168 12 1 0 -3.136007 1.253244 -1.047777 13 6 0 2.936450 0.005116 -0.639843 14 1 0 3.067432 0.899558 -1.248884 15 1 0 3.711148 -0.011745 0.127451 16 1 0 3.061452 -0.866979 -1.281666 17 6 0 1.341775 -1.270923 0.816406 18 1 0 2.063136 -1.334395 1.632646 19 1 0 0.339383 -1.278258 1.248982 20 1 0 1.453966 -2.151412 0.183388 21 6 0 1.350272 1.237011 0.862953 22 1 0 1.468502 2.139604 0.263029 23 1 0 0.347899 1.235079 1.295631 24 1 0 2.071945 1.265265 1.680894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422016 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505606 2.850300 1.885417 0.000000 5 C 4.416921 3.684585 2.790838 1.407023 0.000000 6 H 4.110637 3.535341 2.796622 2.018303 1.087652 7 H 5.257424 4.671580 3.748523 2.069284 1.095112 8 H 4.962155 3.963924 3.144635 2.071660 1.095247 9 C 4.416907 3.684580 2.790837 1.407023 2.349992 10 H 5.257411 4.671575 3.748522 2.069284 2.648342 11 H 4.110611 3.535330 2.796620 2.018303 3.264953 12 H 4.962143 3.963920 3.144637 2.071660 2.632922 13 C 1.521573 2.349522 3.199892 4.945796 5.792057 14 H 2.155383 2.594157 3.483931 5.276142 6.242910 15 H 2.164246 3.313433 4.064193 5.663456 6.526822 16 H 2.155384 2.594161 3.483936 5.276151 5.901015 17 C 1.528916 2.413573 2.571590 3.603522 4.152963 18 H 2.176322 3.365128 3.577696 4.499409 5.076766 19 H 2.164100 2.695369 2.437808 2.864238 3.331662 20 H 2.160424 2.651417 2.911596 4.033594 4.288731 21 C 1.528916 2.413573 2.571589 3.603511 4.810576 22 H 2.160424 2.651418 2.911594 4.033576 5.336537 23 H 2.164101 2.695372 2.437809 2.864226 4.123981 24 H 2.176322 3.365129 3.577695 4.499401 5.646565 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648341 2.632923 0.000000 10 H 3.626154 2.474238 3.035031 1.095112 0.000000 11 H 4.032749 3.626154 3.605687 1.087652 1.780734 12 H 3.605687 3.035027 2.439460 1.095247 1.782020 13 C 5.406628 6.696531 6.212821 5.792041 6.696515 14 H 6.011541 7.176981 6.554274 5.900988 6.865657 15 H 6.085232 7.349297 7.061526 6.526801 7.349276 16 H 5.386414 6.865683 6.216795 6.242907 7.176978 17 C 3.546089 4.861776 4.876286 4.810576 5.462878 18 H 4.453037 5.667051 5.879535 5.646559 6.208749 19 H 2.768159 3.903019 4.198779 4.123985 4.631755 20 H 3.497088 5.076232 4.868860 5.336548 6.032153 21 C 4.763437 5.462878 5.467822 4.152930 4.861743 22 H 5.434808 6.032141 5.845947 4.288689 5.076189 23 H 4.219015 4.631750 4.874613 3.331630 3.902986 24 H 5.505915 6.208755 6.396221 5.076734 5.667017 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406596 6.212807 0.000000 14 H 5.386376 6.216767 1.090006 0.000000 15 H 6.085192 7.061508 1.090495 1.771762 0.000000 16 H 6.011523 6.554277 1.090006 1.766851 1.771762 17 C 4.763421 5.467827 2.508371 3.457500 2.770220 18 H 5.505891 6.396221 2.778700 3.781848 2.594409 19 H 4.219006 4.874622 3.458246 4.292373 3.772358 20 H 5.434802 5.845965 2.743371 3.736723 3.110655 21 C 3.546044 4.876254 2.508370 2.742694 2.770215 22 H 3.497034 4.868814 2.743371 2.525900 3.110650 23 H 2.768118 4.198749 3.458246 3.739384 3.772355 24 H 4.452989 5.879503 2.778698 3.115821 2.594403 16 17 18 19 20 16 H 0.000000 17 C 2.742693 0.000000 18 H 3.115819 1.091164 0.000000 19 H 3.739383 1.091772 1.766826 0.000000 20 H 2.525898 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777181 2.738155 3.457452 22 H 3.736725 3.457453 3.781284 3.732130 4.291780 23 H 4.292375 2.738155 3.107703 2.513784 3.732130 24 H 3.781845 2.777181 2.600123 3.107705 3.781284 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551369 0.000001 -0.011119 2 8 0 -0.630863 0.000012 -1.095001 3 1 0 0.262554 0.000013 -0.726605 4 8 0 1.952141 0.000003 0.110113 5 6 0 2.706055 1.174993 -0.065168 6 1 0 2.029867 2.016377 0.068365 7 1 0 3.512399 1.237110 0.673224 8 1 0 3.140654 1.219723 -1.069503 9 6 0 2.706039 -1.174999 -0.065165 10 1 0 3.512379 -1.237128 0.673229 11 1 0 2.029837 -2.016373 0.068367 12 1 0 3.140639 -1.219737 -1.069499 13 6 0 -2.936207 -0.000004 -0.641521 14 1 0 -3.063879 -0.883426 -1.267124 15 1 0 -3.711295 -0.000015 0.125563 16 1 0 -3.063892 0.883426 -1.267111 17 6 0 -1.346521 1.254189 0.838961 18 1 0 -2.068453 1.300052 1.655875 19 1 0 -0.344350 1.256894 1.272101 20 1 0 -1.461428 2.145890 0.222336 21 6 0 -1.346508 -1.254192 0.838949 22 1 0 -1.461405 -2.145889 0.222316 23 1 0 -0.344338 -1.256891 1.272092 24 1 0 -2.068441 -1.300071 1.655862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635905 0.8786665 0.8142868 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0046592796 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9904528394 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000094 -0.000000076 0.000000762 2 8 0.000000007 -0.000000013 -0.000000524 3 1 0.000000510 0.000000118 0.000000307 4 8 -0.000000798 -0.000000032 0.000000123 5 6 0.000000506 0.000000520 -0.000000386 6 1 -0.000000001 -0.000000031 -0.000000187 7 1 -0.000000252 -0.000000122 -0.000000493 8 1 0.000000200 -0.000000051 -0.000000510 9 6 0.000000470 -0.000000402 -0.000000396 10 1 -0.000000261 -0.000000015 -0.000000501 11 1 -0.000000199 0.000000088 -0.000000123 12 1 0.000000243 0.000000053 -0.000000487 13 6 0.000000134 -0.000000019 0.000000161 14 1 0.000000192 -0.000000068 0.000000398 15 1 0.000000006 -0.000000024 0.000000426 16 1 0.000000092 0.000000036 0.000000405 17 6 -0.000000173 0.000000063 -0.000000051 18 1 -0.000000145 0.000000000 0.000000257 19 1 -0.000000097 0.000000003 0.000000118 20 1 -0.000000075 0.000000007 0.000000215 21 6 -0.000000217 0.000000031 0.000000051 22 1 -0.000000005 -0.000000056 0.000000181 23 1 -0.000000078 0.000000006 0.000000019 24 1 -0.000000153 -0.000000018 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000798 RMS 0.000000274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001736 RMS 0.000000252 Search for a local minimum. Step number 31 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 8.11D-11 DEPred=-4.20D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00004 0.00077 0.00143 0.00202 0.00355 Eigenvalues --- 0.00395 0.00430 0.00538 0.00871 0.01974 Eigenvalues --- 0.03290 0.04510 0.05114 0.05574 0.05600 Eigenvalues --- 0.05662 0.05708 0.05758 0.05834 0.06543 Eigenvalues --- 0.07713 0.07813 0.08062 0.08127 0.08167 Eigenvalues --- 0.14167 0.15836 0.15941 0.15969 0.15992 Eigenvalues --- 0.15996 0.16006 0.16013 0.16033 0.16052 Eigenvalues --- 0.16079 0.16102 0.16205 0.16422 0.16453 Eigenvalues --- 0.16805 0.17839 0.18371 0.20977 0.29325 Eigenvalues --- 0.29585 0.31914 0.34210 0.34214 0.34233 Eigenvalues --- 0.34265 0.34646 0.34678 0.34692 0.34745 Eigenvalues --- 0.34798 0.34809 0.34822 0.34922 0.34973 Eigenvalues --- 0.35088 0.35279 0.42505 0.44463 0.45480 Eigenvalues --- 0.51423 Eigenvalue 1 is 3.77D-05 Eigenvector: D3 D2 D36 D38 D37 1 0.32688 0.32493 -0.32030 -0.31875 -0.31456 D1 D40 D39 D41 D31 1 0.31195 -0.20536 -0.20497 -0.19914 -0.17881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.10988580D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20856 0.50319 0.49174 -0.26092 0.05743 Iteration 1 RMS(Cart)= 0.00005154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56292 0.00000 0.00000 0.00000 0.00000 3.56293 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00963 0.00000 -0.00003 0.00000 -0.00002 2.00960 A9 2.00962 0.00000 0.00003 0.00000 0.00003 2.00966 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 -0.00002 0.00000 -0.00002 3.08266 A42 3.10427 0.00000 0.00003 0.00000 0.00003 3.10431 D1 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D2 1.05784 0.00000 0.00000 -0.00001 0.00000 1.05784 D3 -1.05784 0.00000 0.00000 -0.00001 0.00000 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04176 0.00000 0.00000 0.00000 0.00000 -1.04176 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06857 0.00000 0.00000 0.00000 0.00000 -1.06857 D9 1.03127 0.00000 0.00000 0.00000 0.00000 1.03127 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11479 0.00000 0.00000 0.00000 0.00000 -3.11479 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10106 D14 -1.09038 0.00000 0.00000 0.00000 -0.00001 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06908 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12237 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03243 D19 -1.07206 0.00000 0.00000 0.00000 -0.00001 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 -0.00001 1.01966 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10960 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99956 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03243 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07206 D31 -1.95688 0.00000 0.00003 0.00001 0.00004 -1.95683 D32 1.95685 0.00000 0.00002 0.00001 0.00003 1.95688 D33 0.75553 0.00000 -0.00004 0.00000 -0.00004 0.75549 D34 2.83945 0.00000 -0.00004 0.00000 -0.00004 2.83941 D35 -1.32586 0.00000 -0.00004 0.00000 -0.00004 -1.32590 D36 3.11938 0.00000 -0.00002 0.00000 -0.00001 3.11937 D37 -1.07989 0.00000 -0.00002 0.00000 -0.00001 -1.07990 D38 1.03799 0.00000 -0.00002 0.00000 -0.00001 1.03798 D39 -2.83944 0.00000 -0.00001 0.00000 -0.00001 -2.83945 D40 -0.75553 0.00000 -0.00001 0.00000 -0.00001 -0.75554 D41 1.32586 0.00000 -0.00001 0.00000 -0.00001 1.32585 D42 1.07989 0.00000 0.00000 -0.00001 -0.00001 1.07988 D43 -3.11938 0.00000 0.00000 -0.00001 -0.00001 -3.11939 D44 -1.03799 0.00000 0.00000 -0.00001 -0.00001 -1.03800 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.535412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001871 -0.010158 2 8 0 0.631353 0.021390 -1.094261 3 1 0 -0.262245 0.017614 -0.726322 4 8 0 -1.952246 0.007815 0.109507 5 6 0 -2.710003 -1.161182 -0.087888 6 1 0 -2.036698 -2.007164 0.030274 7 1 0 -3.516905 -1.234300 0.648885 8 1 0 -3.144266 -1.185791 -1.093063 9 6 0 -2.702120 1.188392 -0.044244 10 1 0 -3.508617 1.239500 0.694825 11 1 0 -2.023174 2.024867 0.105190 12 1 0 -3.136067 1.253235 -1.047763 13 6 0 2.936453 0.005081 -0.639840 14 1 0 3.067464 0.899517 -1.248883 15 1 0 3.711149 -0.011802 0.127455 16 1 0 3.061431 -0.867019 -1.281661 17 6 0 1.341738 -1.270908 0.816408 18 1 0 2.063098 -1.334401 1.632647 19 1 0 0.339346 -1.278211 1.248986 20 1 0 1.453900 -2.151402 0.183391 21 6 0 1.350306 1.237026 0.862949 22 1 0 1.468568 2.139614 0.263023 23 1 0 0.347930 1.235126 1.295620 24 1 0 2.071975 1.265259 1.680895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505607 2.850302 1.885420 0.000000 5 C 4.416876 3.684552 2.790820 1.407023 0.000000 6 H 4.110547 3.535265 2.796577 2.018304 1.087652 7 H 5.257373 4.671548 3.748506 2.069284 1.095112 8 H 4.962130 3.963910 3.144634 2.071661 1.095247 9 C 4.416957 3.684626 2.790867 1.407023 2.349993 10 H 5.257453 4.671613 3.748545 2.069284 2.648339 11 H 4.110703 3.535409 2.796667 2.018304 3.264954 12 H 4.962194 3.963970 3.144667 2.071660 2.632926 13 C 1.521573 2.349522 3.199892 4.945797 5.792002 14 H 2.155383 2.594157 3.483933 5.276158 6.242877 15 H 2.164246 3.313433 4.064193 5.663457 6.526763 16 H 2.155384 2.594160 3.483934 5.276138 5.900938 17 C 1.528916 2.413573 2.571589 3.603494 4.152878 18 H 2.176322 3.365129 3.577695 4.499388 5.076686 19 H 2.164100 2.695373 2.437810 2.864205 3.331585 20 H 2.160424 2.651415 2.911592 4.033548 4.288615 21 C 1.528916 2.413573 2.571589 3.603538 4.810572 22 H 2.160424 2.651418 2.911598 4.033622 5.336558 23 H 2.164100 2.695369 2.437807 2.864257 4.123996 24 H 2.176322 3.365129 3.577694 4.499420 5.646550 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648347 2.632918 0.000000 10 H 3.626156 2.474241 3.035017 1.095113 0.000000 11 H 4.032750 3.626156 3.605687 1.087652 1.780733 12 H 3.605687 3.035042 2.439460 1.095247 1.782020 13 C 5.406516 6.696470 6.212788 5.792104 6.696570 14 H 6.011448 7.176950 6.554264 5.901076 6.865743 15 H 6.085117 7.349228 7.061489 6.526865 7.349332 16 H 5.386280 6.865596 6.216739 6.242950 7.177008 17 C 3.545970 4.861668 4.876223 4.810578 5.462863 18 H 4.452924 5.666943 5.879474 5.646570 6.208743 19 H 2.768071 3.902912 4.198724 4.123965 4.631715 20 H 3.496931 5.076088 4.868765 5.336529 6.032111 21 C 4.763393 5.462877 5.467833 4.153013 4.861831 22 H 5.434779 6.032174 5.845983 4.288808 5.076320 23 H 4.219004 4.631769 4.874636 3.331700 3.903067 24 H 5.505860 6.208738 6.396222 5.076809 5.667098 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406710 6.212873 0.000000 14 H 5.386513 6.216861 1.090006 0.000000 15 H 6.085308 7.061574 1.090495 1.771762 0.000000 16 H 6.011619 6.554324 1.090006 1.766851 1.771762 17 C 4.763465 5.467830 2.508371 3.457500 2.770219 18 H 5.505945 6.396231 2.778697 3.781846 2.594406 19 H 4.219016 4.874604 3.458246 4.292374 3.772357 20 H 5.434831 5.845947 2.743372 3.736724 3.110657 21 C 3.546162 4.876333 2.508371 2.742695 2.770217 22 H 3.497191 4.868931 2.743370 2.525899 3.110649 23 H 2.768204 4.198811 3.458246 3.739384 3.772357 24 H 4.453100 5.879577 2.778701 3.115824 2.594407 16 17 18 19 20 16 H 0.000000 17 C 2.742693 0.000000 18 H 3.115816 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777183 2.738153 3.457452 22 H 3.736723 3.457453 3.781285 3.732129 4.291780 23 H 4.292374 2.738157 3.107709 2.513784 3.732130 24 H 3.781847 2.777180 2.600123 3.107698 3.781284 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772056 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551370 -0.000006 -0.011119 2 8 0 -0.630868 -0.000003 -1.095004 3 1 0 0.262551 -0.000027 -0.726610 4 8 0 1.952141 -0.000014 0.110106 5 6 0 2.706000 1.175015 -0.065163 6 1 0 2.029766 2.016364 0.068351 7 1 0 3.512324 1.237175 0.673246 8 1 0 3.140618 1.219763 -1.069489 9 6 0 2.706097 -1.174979 -0.065166 10 1 0 3.512439 -1.237065 0.673231 11 1 0 2.029938 -2.016386 0.068365 12 1 0 3.140704 -1.219697 -1.069498 13 6 0 -2.936210 0.000034 -0.641517 14 1 0 -3.063906 -0.883376 -1.267132 15 1 0 -3.711296 0.000032 0.125570 16 1 0 -3.063874 0.883475 -1.267094 17 6 0 -1.346488 1.254164 0.838978 18 1 0 -2.068419 1.300036 1.655893 19 1 0 -0.344317 1.256836 1.272121 20 1 0 -1.461370 2.145877 0.222367 21 6 0 -1.346538 -1.254217 0.838930 22 1 0 -1.461462 -2.145902 0.222285 23 1 0 -0.344364 -1.256949 1.272066 24 1 0 -2.068466 -1.300087 1.655847 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635908 0.8786658 0.8142861 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0045859840 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9903795491 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000085 0.000000075 0.000000374 2 8 0.000000306 -0.000000008 -0.000000014 3 1 -0.000000076 -0.000000067 -0.000000223 4 8 0.000000124 -0.000000073 -0.000000060 5 6 -0.000000263 -0.000000263 -0.000000384 6 1 -0.000000055 -0.000000182 -0.000000151 7 1 -0.000000100 0.000000151 -0.000000457 8 1 0.000000235 0.000000026 -0.000000399 9 6 -0.000000063 0.000000411 -0.000000413 10 1 -0.000000042 0.000000043 -0.000000427 11 1 0.000000142 -0.000000042 -0.000000249 12 1 0.000000162 -0.000000011 -0.000000355 13 6 0.000000009 0.000000110 0.000000317 14 1 0.000000112 -0.000000074 0.000000430 15 1 -0.000000040 0.000000019 0.000000421 16 1 0.000000171 0.000000000 0.000000371 17 6 0.000000139 0.000000153 0.000000050 18 1 -0.000000136 0.000000020 0.000000312 19 1 -0.000000324 -0.000000078 0.000000162 20 1 0.000000054 -0.000000149 0.000000104 21 6 0.000000036 0.000000090 0.000000098 22 1 -0.000000087 -0.000000059 0.000000225 23 1 -0.000000188 -0.000000112 0.000000069 24 1 -0.000000203 0.000000021 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000457 RMS 0.000000208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001256 RMS 0.000000225 Search for a local minimum. Step number 32 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.57D-11 DEPred=-4.54D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00012 0.00032 0.00056 0.00177 0.00319 Eigenvalues --- 0.00389 0.00415 0.00517 0.01459 0.01916 Eigenvalues --- 0.02992 0.04567 0.05421 0.05584 0.05661 Eigenvalues --- 0.05698 0.05717 0.05775 0.06327 0.06612 Eigenvalues --- 0.07564 0.07817 0.08097 0.08126 0.08268 Eigenvalues --- 0.13636 0.15763 0.15889 0.15977 0.15984 Eigenvalues --- 0.15995 0.16005 0.16014 0.16030 0.16052 Eigenvalues --- 0.16101 0.16124 0.16261 0.16416 0.16662 Eigenvalues --- 0.16765 0.17609 0.18257 0.20150 0.29292 Eigenvalues --- 0.29574 0.31942 0.34193 0.34212 0.34231 Eigenvalues --- 0.34263 0.34617 0.34674 0.34690 0.34722 Eigenvalues --- 0.34802 0.34810 0.34821 0.34941 0.34960 Eigenvalues --- 0.35072 0.35282 0.42492 0.44432 0.45361 Eigenvalues --- 0.51359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.33632541D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21094 0.41535 0.64531 -0.45619 0.18459 Iteration 1 RMS(Cart)= 0.00008000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56293 0.00000 0.00000 0.00002 0.00001 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05536 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00001 0.00001 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93082 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93082 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00001 0.00001 1.88377 A8 2.00960 0.00000 0.00000 0.00001 0.00001 2.00961 A9 2.00966 0.00000 -0.00005 0.00002 -0.00003 2.00963 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97660 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92240 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08266 0.00000 0.00003 0.00001 0.00004 3.08270 A42 3.10431 0.00000 -0.00002 0.00002 0.00000 3.10431 D1 3.14159 0.00000 0.00001 0.00004 0.00005 -3.14155 D2 1.05784 0.00000 0.00001 0.00004 0.00005 1.05789 D3 -1.05784 0.00000 0.00001 0.00004 0.00005 -1.05780 D4 1.04175 0.00000 0.00000 0.00003 0.00004 1.04179 D5 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D6 -1.04176 0.00000 0.00000 0.00003 0.00004 -1.04172 D7 3.11478 0.00000 0.00000 0.00003 0.00003 3.11481 D8 -1.06857 0.00000 0.00000 0.00004 0.00004 -1.06853 D9 1.03127 0.00000 0.00000 0.00003 0.00003 1.03131 D10 -1.03128 0.00000 0.00000 0.00003 0.00003 -1.03125 D11 1.06856 0.00000 0.00000 0.00003 0.00003 1.06859 D12 -3.11479 0.00000 0.00000 0.00003 0.00003 -3.11475 D13 3.10106 0.00000 0.00000 0.00002 0.00002 3.10108 D14 -1.09039 0.00000 0.00000 0.00002 0.00002 -1.09037 D15 0.99955 0.00000 0.00000 0.00001 0.00002 0.99957 D16 1.06908 0.00000 0.00000 0.00002 0.00002 1.06911 D17 -3.12237 0.00000 0.00000 0.00002 0.00002 -3.12234 D18 -1.03243 0.00000 0.00000 0.00002 0.00002 -1.03241 D19 -1.07207 0.00000 0.00000 0.00002 0.00003 -1.07204 D20 1.01966 0.00000 0.00000 0.00002 0.00003 1.01969 D21 3.10960 0.00000 0.00000 0.00002 0.00002 3.10963 D22 -0.99956 0.00000 0.00000 0.00002 0.00002 -0.99953 D23 1.09038 0.00000 0.00000 0.00002 0.00003 1.09041 D24 -3.10107 0.00000 0.00000 0.00003 0.00003 -3.10104 D25 1.03242 0.00000 0.00000 0.00002 0.00003 1.03245 D26 3.12236 0.00000 0.00000 0.00002 0.00003 3.12239 D27 -1.06909 0.00000 0.00000 0.00003 0.00003 -1.06906 D28 -3.10961 0.00000 0.00000 0.00002 0.00002 -3.10959 D29 -1.01967 0.00000 0.00000 0.00002 0.00002 -1.01965 D30 1.07206 0.00000 0.00000 0.00002 0.00002 1.07209 D31 -1.95683 0.00000 -0.00007 -0.00001 -0.00008 -1.95691 D32 1.95688 0.00000 -0.00001 -0.00003 -0.00004 1.95684 D33 0.75549 0.00000 0.00009 -0.00005 0.00004 0.75553 D34 2.83941 0.00000 0.00009 -0.00005 0.00004 2.83944 D35 -1.32590 0.00000 0.00009 -0.00005 0.00004 -1.32586 D36 3.11937 0.00000 0.00001 -0.00002 0.00000 3.11936 D37 -1.07990 0.00000 0.00001 -0.00002 0.00000 -1.07990 D38 1.03798 0.00000 0.00001 -0.00001 0.00000 1.03798 D39 -2.83945 0.00000 -0.00005 -0.00002 -0.00007 -2.83952 D40 -0.75554 0.00000 -0.00004 -0.00002 -0.00007 -0.75560 D41 1.32585 0.00000 -0.00005 -0.00002 -0.00007 1.32579 D42 1.07988 0.00000 0.00001 -0.00005 -0.00005 1.07984 D43 -3.11939 0.00000 0.00001 -0.00005 -0.00005 -3.11943 D44 -1.03800 0.00000 0.00001 -0.00005 -0.00005 -1.03804 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.429684D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551313 -0.001892 -0.010148 2 8 0 0.631336 0.021318 -1.094228 3 1 0 -0.262256 0.017547 -0.726274 4 8 0 -1.952278 0.007798 0.109530 5 6 0 -2.710085 -1.161163 -0.087884 6 1 0 -2.036826 -2.007177 0.030315 7 1 0 -3.517021 -1.234233 0.648856 8 1 0 -3.144306 -1.185762 -1.093077 9 6 0 -2.702090 1.188408 -0.044270 10 1 0 -3.508647 1.239542 0.694731 11 1 0 -2.023123 2.024853 0.105229 12 1 0 -3.135951 1.253279 -1.047825 13 6 0 2.936446 0.005122 -0.639863 14 1 0 3.067415 0.899577 -1.248887 15 1 0 3.711160 -0.011757 0.127414 16 1 0 3.061433 -0.866960 -1.281708 17 6 0 1.341826 -1.270935 0.816430 18 1 0 2.063195 -1.334380 1.632666 19 1 0 0.339437 -1.278294 1.249013 20 1 0 1.454035 -2.151428 0.183419 21 6 0 1.350283 1.237001 0.862959 22 1 0 1.468465 2.139590 0.263020 23 1 0 0.347928 1.235049 1.295681 24 1 0 2.071989 1.265282 1.680870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422014 0.000000 3 H 1.949935 0.966391 0.000000 4 O 3.505647 2.850312 1.885427 0.000000 5 C 4.416952 3.684574 2.790836 1.407023 0.000000 6 H 4.110663 3.535319 2.796611 2.018303 1.087652 7 H 5.257467 4.671575 3.748524 2.069284 1.095112 8 H 4.962169 3.963902 3.144632 2.071661 1.095247 9 C 4.416946 3.684595 2.790848 1.407023 2.349989 10 H 5.257490 4.671606 3.748543 2.069284 2.648315 11 H 4.110669 3.535392 2.796663 2.018304 3.264952 12 H 4.962124 3.963879 3.144607 2.071660 2.632941 13 C 1.521573 2.349519 3.199893 4.945828 5.792082 14 H 2.155386 2.594174 3.483936 5.276162 6.242922 15 H 2.164246 3.313430 4.064194 5.663500 6.526857 16 H 2.155382 2.594139 3.483930 5.276177 5.901033 17 C 1.528917 2.413572 2.571615 3.603608 4.153049 18 H 2.176324 3.365128 3.577713 4.499490 5.076859 19 H 2.164100 2.695362 2.437826 2.864334 3.331756 20 H 2.160425 2.651422 2.911640 4.033693 4.288837 21 C 1.528916 2.413576 2.571578 3.603540 4.810600 22 H 2.160423 2.651411 2.911557 4.033557 5.336514 23 H 2.164104 2.695389 2.437814 2.864271 4.124018 24 H 2.176321 3.365129 3.577693 4.499456 5.646624 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778551 1.782020 0.000000 9 C 3.264950 2.648344 2.632913 0.000000 10 H 3.626139 2.474214 3.034979 1.095113 0.000000 11 H 4.032749 3.626142 3.605695 1.087652 1.780733 12 H 3.605695 3.035071 2.439474 1.095247 1.782020 13 C 5.406655 6.696569 6.212822 5.792062 6.696578 14 H 6.011560 7.177003 6.554265 5.900993 6.865699 15 H 6.085267 7.349350 7.061536 6.526841 7.349368 16 H 5.386441 6.865714 6.216785 6.242915 7.177020 17 C 3.546170 4.861875 4.876357 4.810659 5.463002 18 H 4.453129 5.667162 5.879611 5.646638 6.208882 19 H 2.768235 3.903127 4.198859 4.124086 4.631897 20 H 3.497193 5.076345 4.868952 5.336639 6.032273 21 C 4.763454 5.462919 5.467832 4.152969 4.861841 22 H 5.434786 6.032133 5.845907 4.288672 5.076230 23 H 4.219032 4.631800 4.874647 3.331705 3.903118 24 H 5.505968 6.208838 6.396259 5.076796 5.667154 11 12 13 14 15 11 H 0.000000 12 H 1.778553 0.000000 13 C 5.406644 6.212756 0.000000 14 H 5.386414 6.216694 1.090006 0.000000 15 H 6.085250 7.061475 1.090495 1.771762 0.000000 16 H 6.011563 6.554211 1.090006 1.766852 1.771762 17 C 4.763497 5.467870 2.508370 3.457501 2.770201 18 H 5.505952 6.396259 2.778708 3.781848 2.594399 19 H 4.219089 4.874695 3.458245 4.292376 3.772348 20 H 5.434893 5.846021 2.743363 3.736727 3.110617 21 C 3.546087 4.876234 2.508369 2.742680 2.770228 22 H 3.497035 4.868729 2.743377 2.525893 3.110685 23 H 2.768185 4.198782 3.458247 3.739382 3.772360 24 H 4.453037 5.879504 2.778685 3.115781 2.594404 16 17 18 19 20 16 H 0.000000 17 C 2.742704 0.000000 18 H 3.115853 1.091164 0.000000 19 H 3.739386 1.091772 1.766826 0.000000 20 H 2.525903 1.090211 1.771711 1.772056 0.000000 21 C 3.457497 2.508382 2.777174 2.738166 3.457454 22 H 3.736720 3.457453 3.781283 3.732133 4.291780 23 H 4.292375 2.738151 3.107678 2.513790 3.732133 24 H 3.781841 2.777191 2.600124 3.107734 3.781287 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771709 1.766825 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551382 0.000000 -0.011120 2 8 0 -0.630851 0.000037 -1.094978 3 1 0 0.262560 0.000018 -0.726565 4 8 0 1.952168 0.000002 0.110132 5 6 0 2.706074 1.174994 -0.065175 6 1 0 2.029884 2.016376 0.068359 7 1 0 3.512430 1.237123 0.673202 8 1 0 3.140654 1.219716 -1.069519 9 6 0 2.706068 -1.174995 -0.065167 10 1 0 3.512467 -1.237090 0.673167 11 1 0 2.029889 -2.016374 0.068443 12 1 0 3.140593 -1.219758 -1.069533 13 6 0 -2.936204 -0.000036 -0.641558 14 1 0 -3.063853 -0.883476 -1.267140 15 1 0 -3.711311 -0.000031 0.125507 16 1 0 -3.063878 0.883375 -1.267176 17 6 0 -1.346588 1.254192 0.838967 18 1 0 -2.068530 1.300029 1.655875 19 1 0 -0.344422 1.256930 1.272120 20 1 0 -1.461516 2.145893 0.222345 21 6 0 -1.346517 -1.254189 0.838952 22 1 0 -1.461357 -2.145888 0.222311 23 1 0 -0.344368 -1.256860 1.272143 24 1 0 -2.068486 -1.300095 1.655832 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635867 0.8786528 0.8142755 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0034795539 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9892733066 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001150 -0.000000418 0.000001399 2 8 -0.000001311 0.000000644 -0.000000670 3 1 0.000000764 -0.000000240 0.000000046 4 8 -0.000000378 0.000000173 0.000000103 5 6 0.000000514 -0.000000264 -0.000000810 6 1 0.000000039 -0.000000261 -0.000000149 7 1 -0.000000201 0.000000012 -0.000000334 8 1 0.000000088 0.000000016 -0.000000370 9 6 0.000000315 0.000000270 -0.000000270 10 1 0.000000037 -0.000000019 -0.000000310 11 1 0.000000029 0.000000163 -0.000000489 12 1 0.000000039 -0.000000049 -0.000000288 13 6 0.000000128 -0.000000343 0.000000215 14 1 0.000000108 -0.000000091 0.000000370 15 1 0.000000079 0.000000106 0.000000360 16 1 0.000000271 0.000000108 0.000000521 17 6 -0.000000638 0.000000100 -0.000000002 18 1 -0.000000179 0.000000032 0.000000096 19 1 0.000000001 0.000000061 0.000000027 20 1 0.000000001 0.000000127 0.000000249 21 6 -0.000000226 0.000000039 0.000000062 22 1 0.000000035 0.000000023 0.000000171 23 1 -0.000000455 -0.000000097 -0.000000126 24 1 -0.000000210 -0.000000092 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001811 RMS 0.000000275 Search for a local minimum. Step number 33 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 2.10D-10 DEPred=-1.43D-10 R=-1.47D+00 Trust test=-1.47D+00 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00011 0.00070 0.00149 0.00209 0.00293 Eigenvalues --- 0.00388 0.00412 0.00510 0.01129 0.01921 Eigenvalues --- 0.02353 0.03405 0.04809 0.05534 0.05586 Eigenvalues --- 0.05663 0.05702 0.05732 0.05780 0.06583 Eigenvalues --- 0.07094 0.07751 0.07827 0.08127 0.08136 Eigenvalues --- 0.15039 0.15592 0.15911 0.15944 0.15991 Eigenvalues --- 0.15994 0.16002 0.16015 0.16019 0.16056 Eigenvalues --- 0.16069 0.16117 0.16175 0.16441 0.16487 Eigenvalues --- 0.17052 0.17714 0.18234 0.20041 0.29408 Eigenvalues --- 0.29545 0.31960 0.34178 0.34209 0.34223 Eigenvalues --- 0.34241 0.34594 0.34650 0.34667 0.34699 Eigenvalues --- 0.34778 0.34806 0.34828 0.34921 0.34964 Eigenvalues --- 0.35056 0.35228 0.42818 0.44270 0.44863 Eigenvalues --- 0.50989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.64043582D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04816 0.09367 0.25315 0.45791 0.14712 Iteration 1 RMS(Cart)= 0.00004814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 -0.00002 0.00001 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 -0.00001 0.00000 0.00000 1.91459 A4 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88377 0.00000 -0.00001 0.00000 -0.00001 1.88376 A8 2.00961 0.00000 -0.00001 0.00000 -0.00001 2.00960 A9 2.00963 0.00000 0.00000 -0.00001 -0.00001 2.00962 A10 1.97660 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92240 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08270 0.00000 -0.00002 0.00000 -0.00003 3.08267 A42 3.10431 0.00000 -0.00002 -0.00001 -0.00002 3.10428 D1 -3.14155 0.00000 -0.00004 -0.00001 -0.00004 -3.14159 D2 1.05789 0.00000 -0.00004 -0.00001 -0.00005 1.05784 D3 -1.05780 0.00000 -0.00004 -0.00001 -0.00004 -1.05784 D4 1.04179 0.00000 -0.00003 0.00000 -0.00003 1.04176 D5 -3.14156 0.00000 -0.00004 0.00000 -0.00003 -3.14159 D6 -1.04172 0.00000 -0.00003 0.00000 -0.00003 -1.04175 D7 3.11481 0.00000 -0.00003 0.00000 -0.00003 3.11479 D8 -1.06853 0.00000 -0.00003 0.00000 -0.00003 -1.06856 D9 1.03131 0.00000 -0.00003 0.00000 -0.00003 1.03128 D10 -1.03125 0.00000 -0.00003 0.00000 -0.00003 -1.03127 D11 1.06859 0.00000 -0.00003 0.00000 -0.00003 1.06856 D12 -3.11475 0.00000 -0.00003 0.00000 -0.00003 -3.11478 D13 3.10108 0.00000 -0.00002 0.00000 -0.00002 3.10107 D14 -1.09037 0.00000 -0.00002 0.00000 -0.00002 -1.09038 D15 0.99957 0.00000 -0.00001 0.00000 -0.00001 0.99955 D16 1.06911 0.00000 -0.00002 0.00000 -0.00002 1.06909 D17 -3.12234 0.00000 -0.00002 0.00000 -0.00002 -3.12236 D18 -1.03241 0.00000 -0.00002 0.00000 -0.00001 -1.03242 D19 -1.07204 0.00000 -0.00002 0.00000 -0.00002 -1.07206 D20 1.01969 0.00000 -0.00002 0.00000 -0.00002 1.01967 D21 3.10963 0.00000 -0.00002 0.00000 -0.00002 3.10961 D22 -0.99953 0.00000 -0.00002 0.00000 -0.00002 -0.99955 D23 1.09041 0.00000 -0.00002 0.00000 -0.00002 1.09039 D24 -3.10104 0.00000 -0.00002 0.00000 -0.00002 -3.10106 D25 1.03245 0.00000 -0.00002 0.00000 -0.00002 1.03243 D26 3.12239 0.00000 -0.00002 0.00000 -0.00002 3.12236 D27 -1.06906 0.00000 -0.00003 0.00000 -0.00002 -1.06909 D28 -3.10959 0.00000 -0.00002 0.00000 -0.00002 -3.10961 D29 -1.01965 0.00000 -0.00002 0.00000 -0.00002 -1.01967 D30 1.07209 0.00000 -0.00002 0.00000 -0.00002 1.07207 D31 -1.95691 0.00000 0.00003 0.00001 0.00004 -1.95687 D32 1.95684 0.00000 0.00003 0.00001 0.00004 1.95688 D33 0.75553 0.00000 0.00001 0.00001 0.00002 0.75555 D34 2.83944 0.00000 0.00001 0.00001 0.00002 2.83947 D35 -1.32586 0.00000 0.00001 0.00001 0.00002 -1.32584 D36 3.11936 0.00000 0.00001 0.00000 0.00001 3.11937 D37 -1.07990 0.00000 0.00001 0.00000 0.00001 -1.07990 D38 1.03798 0.00000 0.00001 0.00000 0.00000 1.03798 D39 -2.83952 0.00000 0.00004 0.00000 0.00004 -2.83948 D40 -0.75560 0.00000 0.00004 0.00000 0.00004 -0.75556 D41 1.32579 0.00000 0.00004 0.00000 0.00004 1.32582 D42 1.07984 0.00000 0.00005 0.00000 0.00005 1.07989 D43 -3.11943 0.00000 0.00005 0.00000 0.00006 -3.11938 D44 -1.03804 0.00000 0.00005 0.00000 0.00005 -1.03799 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.765530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551303 -0.001876 -0.010157 2 8 0 0.631343 0.021371 -1.094252 3 1 0 -0.262253 0.017580 -0.726307 4 8 0 -1.952253 0.007799 0.109537 5 6 0 -2.710036 -1.161178 -0.087873 6 1 0 -2.036761 -2.007178 0.030326 7 1 0 -3.516970 -1.234262 0.648869 8 1 0 -3.144260 -1.185786 -1.093065 9 6 0 -2.702086 1.188397 -0.044257 10 1 0 -3.508605 1.239541 0.694786 11 1 0 -2.023120 2.024854 0.105183 12 1 0 -3.136000 1.253235 -1.047791 13 6 0 2.936446 0.005106 -0.639849 14 1 0 3.067437 0.899550 -1.248885 15 1 0 3.711148 -0.011769 0.127441 16 1 0 3.061434 -0.866987 -1.281678 17 6 0 1.341767 -1.270921 0.816406 18 1 0 2.063132 -1.334401 1.632642 19 1 0 0.339377 -1.278248 1.248987 20 1 0 1.453947 -2.151410 0.183385 21 6 0 1.350286 1.237014 0.862957 22 1 0 1.468521 2.139606 0.263033 23 1 0 0.347916 1.235089 1.295641 24 1 0 2.071964 1.265260 1.680895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505613 2.850308 1.885426 0.000000 5 C 4.416903 3.684567 2.790826 1.407023 0.000000 6 H 4.110606 3.535317 2.796609 2.018304 1.087652 7 H 5.257421 4.671572 3.748520 2.069284 1.095112 8 H 4.962121 3.963887 3.144609 2.071661 1.095247 9 C 4.416926 3.684588 2.790841 1.407023 2.349993 10 H 5.257445 4.671591 3.748533 2.069284 2.648342 11 H 4.110649 3.535359 2.796637 2.018304 3.264954 12 H 4.962137 3.963902 3.144618 2.071660 2.632922 13 C 1.521573 2.349521 3.199892 4.945803 5.792034 14 H 2.155384 2.594159 3.483933 5.276155 6.242895 15 H 2.164246 3.313432 4.064192 5.663462 6.526799 16 H 2.155384 2.594157 3.483933 5.276152 5.900982 17 C 1.528916 2.413573 2.571590 3.603520 4.152936 18 H 2.176322 3.365129 3.577696 4.499407 5.076742 19 H 2.164100 2.695371 2.437810 2.864233 3.331640 20 H 2.160424 2.651417 2.911597 4.033588 4.288694 21 C 1.528916 2.413573 2.571588 3.603522 4.810574 22 H 2.160424 2.651416 2.911592 4.033590 5.336539 23 H 2.164101 2.695372 2.437808 2.864238 4.123988 24 H 2.176322 3.365129 3.577694 4.499410 5.646562 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648346 2.632918 0.000000 10 H 3.626158 2.474244 3.035024 1.095113 0.000000 11 H 4.032750 3.626158 3.605685 1.087652 1.780733 12 H 3.605684 3.035035 2.439455 1.095247 1.782020 13 C 5.406590 6.696522 6.212778 5.792060 6.696548 14 H 6.011513 7.176979 6.554241 5.901013 6.865695 15 H 6.085191 7.349290 7.061484 6.526825 7.349319 16 H 5.386370 6.865661 6.216739 6.242914 7.176996 17 C 3.546047 4.861763 4.876245 4.810585 5.462904 18 H 4.452995 5.667043 5.879497 5.646574 6.208784 19 H 2.768123 3.903010 4.198748 4.123993 4.631778 20 H 3.497038 5.076204 4.868805 5.336548 6.032164 21 C 4.763418 5.462895 5.467808 4.152966 4.861801 22 H 5.434793 6.032162 5.845937 4.288728 5.076249 23 H 4.219005 4.631776 4.874612 3.331669 3.903049 24 H 5.505893 6.208774 6.396207 5.076772 5.667082 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406640 6.212797 0.000000 14 H 5.386425 6.216764 1.090006 0.000000 15 H 6.085241 7.061504 1.090495 1.771762 0.000000 16 H 6.011557 6.554253 1.090006 1.766851 1.771762 17 C 4.763448 5.467814 2.508371 3.457500 2.770216 18 H 5.505922 6.396214 2.778700 3.781847 2.594406 19 H 4.219024 4.874612 3.458246 4.292374 3.772356 20 H 5.434822 5.845941 2.743370 3.736724 3.110650 21 C 3.546094 4.876268 2.508371 2.742693 2.770218 22 H 3.497090 4.868832 2.743371 2.525899 3.110655 23 H 2.768163 4.198770 3.458246 3.739384 3.772357 24 H 4.453040 5.879521 2.778699 3.115817 2.594407 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115822 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777181 2.738156 3.457453 22 H 3.736723 3.457452 3.781284 3.732130 4.291779 23 H 4.292374 2.738155 3.107703 2.513785 3.732130 24 H 3.781847 2.777182 2.600124 3.107706 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551370 -0.000002 -0.011119 2 8 0 -0.630860 -0.000001 -1.094999 3 1 0 0.262555 -0.000006 -0.726599 4 8 0 1.952146 -0.000004 0.110130 5 6 0 2.706033 1.175001 -0.065171 6 1 0 2.029831 2.016372 0.068372 7 1 0 3.512390 1.237138 0.673205 8 1 0 3.140611 1.219736 -1.069515 9 6 0 2.706060 -1.174991 -0.065172 10 1 0 3.512424 -1.237106 0.673199 11 1 0 2.029880 -2.016378 0.068378 12 1 0 3.140632 -1.219719 -1.069519 13 6 0 -2.936205 0.000002 -0.641527 14 1 0 -3.063884 -0.883423 -1.267124 15 1 0 -3.711296 0.000004 0.125555 16 1 0 -3.063879 0.883428 -1.267123 17 6 0 -1.346516 1.254186 0.838958 18 1 0 -2.068450 1.300057 1.655870 19 1 0 -0.344347 1.256886 1.272103 20 1 0 -1.461415 2.145887 0.222331 21 6 0 -1.346520 -1.254194 0.838952 22 1 0 -1.461419 -2.145892 0.222321 23 1 0 -0.344352 -1.256898 1.272099 24 1 0 -2.068456 -1.300067 1.655863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635879 0.8786658 0.8142864 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0045677570 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9903613236 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000237 -0.000000014 0.000000370 2 8 -0.000000029 0.000000020 -0.000000172 3 1 0.000000183 0.000000028 0.000000075 4 8 0.000000020 0.000000032 -0.000000403 5 6 -0.000000051 0.000000120 -0.000000284 6 1 0.000000047 -0.000000092 -0.000000200 7 1 -0.000000120 0.000000020 -0.000000420 8 1 0.000000141 -0.000000014 -0.000000414 9 6 0.000000001 -0.000000098 -0.000000234 10 1 -0.000000099 -0.000000020 -0.000000437 11 1 0.000000037 0.000000032 -0.000000211 12 1 0.000000159 0.000000045 -0.000000413 13 6 0.000000047 0.000000028 0.000000296 14 1 0.000000125 -0.000000097 0.000000438 15 1 0.000000030 -0.000000007 0.000000432 16 1 0.000000145 0.000000049 0.000000416 17 6 -0.000000044 -0.000000019 0.000000125 18 1 -0.000000164 0.000000008 0.000000244 19 1 -0.000000223 0.000000029 0.000000086 20 1 0.000000009 -0.000000063 0.000000156 21 6 -0.000000064 0.000000054 0.000000081 22 1 -0.000000015 0.000000021 0.000000183 23 1 -0.000000230 -0.000000046 0.000000056 24 1 -0.000000142 -0.000000016 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000438 RMS 0.000000188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 Search for a local minimum. Step number 34 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.61D-10 DEPred=-9.77D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00074 0.00173 0.00210 0.00263 0.00332 Eigenvalues --- 0.00389 0.00477 0.00543 0.01266 0.01828 Eigenvalues --- 0.03084 0.04830 0.05044 0.05583 0.05642 Eigenvalues --- 0.05665 0.05711 0.05773 0.05851 0.06638 Eigenvalues --- 0.07301 0.07771 0.07812 0.08124 0.08143 Eigenvalues --- 0.14912 0.15643 0.15825 0.15938 0.15966 Eigenvalues --- 0.15995 0.16000 0.16018 0.16036 0.16055 Eigenvalues --- 0.16124 0.16152 0.16214 0.16377 0.16461 Eigenvalues --- 0.16958 0.17724 0.18762 0.20942 0.29431 Eigenvalues --- 0.29740 0.32029 0.34110 0.34195 0.34214 Eigenvalues --- 0.34246 0.34479 0.34604 0.34669 0.34737 Eigenvalues --- 0.34791 0.34809 0.34840 0.34889 0.35026 Eigenvalues --- 0.35145 0.35401 0.43633 0.44118 0.44464 Eigenvalues --- 0.47049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.09438478D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.37646 0.07053 0.06474 0.17340 0.31488 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 -0.00001 0.00001 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00960 0.00000 0.00000 0.00001 0.00001 2.00961 A9 2.00962 0.00000 0.00000 0.00000 0.00000 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08267 0.00000 0.00000 0.00000 0.00001 3.08268 A42 3.10428 0.00000 0.00001 0.00000 0.00000 3.10429 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 1.05784 0.00000 0.00000 -0.00001 -0.00001 1.05784 D3 -1.05784 0.00000 0.00000 -0.00001 -0.00001 -1.05784 D4 1.04176 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11479 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03127 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09038 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07206 0.00000 0.00000 0.00000 0.00000 -1.07206 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09039 D24 -3.10106 0.00000 0.00000 0.00000 0.00000 -3.10106 D25 1.03243 0.00000 0.00000 0.00000 0.00000 1.03243 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12237 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10960 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 -0.00001 0.00000 -0.00001 -1.95688 D32 1.95688 0.00000 -0.00001 0.00000 -0.00001 1.95687 D33 0.75555 0.00000 0.00000 0.00000 0.00000 0.75555 D34 2.83947 0.00000 0.00000 0.00000 0.00000 2.83947 D35 -1.32584 0.00000 0.00000 0.00000 0.00000 -1.32584 D36 3.11937 0.00000 0.00000 0.00000 0.00001 3.11938 D37 -1.07990 0.00000 0.00000 0.00000 0.00001 -1.07989 D38 1.03798 0.00000 0.00000 0.00000 0.00001 1.03799 D39 -2.83948 0.00000 0.00000 0.00000 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00000 0.00000 -0.75556 D41 1.32582 0.00000 0.00000 0.00000 0.00000 1.32582 D42 1.07989 0.00000 0.00000 0.00000 -0.00001 1.07988 D43 -3.11938 0.00000 0.00000 0.00000 -0.00001 -3.11939 D44 -1.03799 0.00000 0.00000 0.00000 -0.00001 -1.03800 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.082768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001875 -0.010156 2 8 0 0.631343 0.021370 -1.094250 3 1 0 -0.262252 0.017576 -0.726303 4 8 0 -1.952255 0.007791 0.109533 5 6 0 -2.710044 -1.161181 -0.087883 6 1 0 -2.036774 -2.007186 0.030315 7 1 0 -3.516980 -1.234264 0.648856 8 1 0 -3.144266 -1.185783 -1.093076 9 6 0 -2.702085 1.188393 -0.044249 10 1 0 -3.508606 1.239531 0.694790 11 1 0 -2.023117 2.024847 0.105204 12 1 0 -3.135995 1.253245 -1.047784 13 6 0 2.936447 0.005104 -0.639850 14 1 0 3.067436 0.899545 -1.248891 15 1 0 3.711150 -0.011768 0.127438 16 1 0 3.061434 -0.866992 -1.281675 17 6 0 1.341769 -1.270916 0.816412 18 1 0 2.063135 -1.334393 1.632647 19 1 0 0.339380 -1.278241 1.248995 20 1 0 1.453947 -2.151408 0.183395 21 6 0 1.350291 1.237018 0.862954 22 1 0 1.468524 2.139608 0.263026 23 1 0 0.347921 1.235096 1.295639 24 1 0 2.071970 1.265268 1.680889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966391 0.000000 4 O 3.505617 2.850308 1.885426 0.000000 5 C 4.416914 3.684572 2.790831 1.407023 0.000000 6 H 4.110623 3.535326 2.796615 2.018304 1.087652 7 H 5.257432 4.671576 3.748523 2.069284 1.095112 8 H 4.962130 3.963892 3.144614 2.071661 1.095247 9 C 4.416925 3.684587 2.790841 1.407023 2.349993 10 H 5.257446 4.671591 3.748533 2.069284 2.648338 11 H 4.110645 3.535360 2.796639 2.018305 3.264954 12 H 4.962134 3.963900 3.144619 2.071661 2.632926 13 C 1.521573 2.349522 3.199892 4.945806 5.792043 14 H 2.155384 2.594158 3.483934 5.276158 6.242901 15 H 2.164246 3.313432 4.064192 5.663467 6.526810 16 H 2.155384 2.594158 3.483932 5.276152 5.900987 17 C 1.528916 2.413573 2.571588 3.603521 4.152949 18 H 2.176322 3.365129 3.577694 4.499411 5.076758 19 H 2.164101 2.695371 2.437807 2.864235 3.331656 20 H 2.160424 2.651418 2.911594 4.033586 4.288702 21 C 1.528916 2.413573 2.571590 3.603533 4.810590 22 H 2.160424 2.651415 2.911594 4.033601 5.336551 23 H 2.164100 2.695372 2.437810 2.864251 4.124006 24 H 2.176322 3.365128 3.577696 4.499422 5.646581 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264954 2.648343 2.632922 0.000000 10 H 3.626153 2.474236 3.035022 1.095113 0.000000 11 H 4.032751 3.626154 3.605690 1.087652 1.780733 12 H 3.605689 3.035036 2.439463 1.095247 1.782020 13 C 5.406603 6.696531 6.212785 5.792060 6.696550 14 H 6.011523 7.176986 6.554244 5.901014 6.865699 15 H 6.085208 7.349302 7.061493 6.526825 7.349321 16 H 5.386379 6.865666 6.216743 6.242914 7.176996 17 C 3.546067 4.861776 4.876259 4.810581 5.462900 18 H 4.453018 5.667059 5.879513 5.646570 6.208781 19 H 2.768149 3.903026 4.198765 4.123987 4.631772 20 H 3.497051 5.076212 4.868816 5.336543 6.032158 21 C 4.763439 5.462912 5.467820 4.152966 4.861807 22 H 5.434811 6.032175 5.845945 4.288730 5.076257 23 H 4.219029 4.631795 4.874627 3.331669 3.903055 24 H 5.505917 6.208794 6.396222 5.076772 5.667088 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406639 6.212795 0.000000 14 H 5.386429 6.216760 1.090006 0.000000 15 H 6.085237 7.061501 1.090495 1.771762 0.000000 16 H 6.011557 6.554253 1.090006 1.766851 1.771762 17 C 4.763437 5.467813 2.508371 3.457500 2.770218 18 H 5.505909 6.396213 2.778699 3.781847 2.594407 19 H 4.219009 4.874612 3.458246 4.292374 3.772357 20 H 5.434813 5.845941 2.743371 3.736724 3.110652 21 C 3.546088 4.876263 2.508371 2.742693 2.770218 22 H 3.497090 4.868825 2.743372 2.525900 3.110655 23 H 2.768152 4.198765 3.458246 3.739384 3.772356 24 H 4.453031 5.879516 2.778698 3.115818 2.594406 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115821 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777181 2.738156 3.457453 22 H 3.736724 3.457452 3.781284 3.732130 4.291780 23 H 4.292374 2.738154 3.107701 2.513784 3.732130 24 H 3.781846 2.777182 2.600124 3.107706 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551371 -0.000001 -0.011119 2 8 0 -0.630860 0.000008 -1.094996 3 1 0 0.262555 0.000001 -0.726594 4 8 0 1.952148 -0.000001 0.110128 5 6 0 2.706044 1.174999 -0.065172 6 1 0 2.029848 2.016374 0.068374 7 1 0 3.512403 1.237128 0.673202 8 1 0 3.140620 1.219734 -1.069516 9 6 0 2.706056 -1.174994 -0.065170 10 1 0 3.512423 -1.237108 0.673198 11 1 0 2.029872 -2.016377 0.068388 12 1 0 3.140625 -1.219730 -1.069518 13 6 0 -2.936206 0.000013 -0.641530 14 1 0 -3.063885 -0.883404 -1.267137 15 1 0 -3.711298 0.000008 0.125550 16 1 0 -3.063876 0.883447 -1.267116 17 6 0 -1.346516 1.254178 0.838971 18 1 0 -2.068452 1.300042 1.655882 19 1 0 -0.344348 1.256871 1.272118 20 1 0 -1.461411 2.145886 0.222353 21 6 0 -1.346528 -1.254202 0.838940 22 1 0 -1.461427 -2.145894 0.222299 23 1 0 -0.344360 -1.256913 1.272090 24 1 0 -2.068466 -1.300081 1.655848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635878 0.8786641 0.8142849 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0044140513 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9902076419 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000251 0.000000075 0.000000366 2 8 -0.000000127 -0.000000058 -0.000000097 3 1 0.000000245 0.000000036 -0.000000048 4 8 0.000000035 0.000000142 -0.000000223 5 6 -0.000000001 0.000000179 -0.000000270 6 1 0.000000086 0.000000024 -0.000000209 7 1 -0.000000100 -0.000000024 -0.000000403 8 1 0.000000122 -0.000000036 -0.000000415 9 6 -0.000000017 -0.000000180 -0.000000314 10 1 -0.000000040 0.000000076 -0.000000420 11 1 -0.000000002 -0.000000059 -0.000000337 12 1 0.000000102 -0.000000068 -0.000000391 13 6 0.000000052 -0.000000005 0.000000327 14 1 0.000000144 -0.000000025 0.000000423 15 1 -0.000000003 -0.000000028 0.000000444 16 1 0.000000153 0.000000050 0.000000391 17 6 -0.000000060 -0.000000017 0.000000085 18 1 -0.000000163 -0.000000026 0.000000285 19 1 -0.000000192 -0.000000003 0.000000043 20 1 -0.000000003 -0.000000020 0.000000145 21 6 -0.000000128 -0.000000013 0.000000110 22 1 0.000000001 0.000000018 0.000000206 23 1 -0.000000183 -0.000000022 0.000000026 24 1 -0.000000171 -0.000000016 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000444 RMS 0.000000189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000099 Search for a local minimum. Step number 35 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 2.76D-11 DEPred=-4.08D-12 R=-6.77D+00 Trust test=-6.77D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00028 0.00172 0.00227 0.00264 0.00386 Eigenvalues --- 0.00430 0.00517 0.01457 0.01556 0.02019 Eigenvalues --- 0.02813 0.04689 0.05162 0.05582 0.05638 Eigenvalues --- 0.05666 0.05712 0.05769 0.05933 0.07000 Eigenvalues --- 0.07313 0.07735 0.07824 0.08121 0.08201 Eigenvalues --- 0.14247 0.15434 0.15704 0.15908 0.15971 Eigenvalues --- 0.15990 0.16007 0.16015 0.16058 0.16074 Eigenvalues --- 0.16094 0.16130 0.16235 0.16373 0.16503 Eigenvalues --- 0.16876 0.17840 0.18283 0.20952 0.29402 Eigenvalues --- 0.29572 0.32098 0.33460 0.34211 0.34217 Eigenvalues --- 0.34254 0.34325 0.34646 0.34678 0.34746 Eigenvalues --- 0.34775 0.34808 0.34832 0.34885 0.35023 Eigenvalues --- 0.35081 0.35210 0.42423 0.44217 0.44793 Eigenvalues --- 0.48689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.14247538D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.27917 0.78390 0.01962 -0.03041 -0.05227 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 0.00000 0.00001 0.00001 3.56295 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91458 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93082 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93082 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00002 0.00001 2.00962 A9 2.00962 0.00000 0.00000 -0.00001 -0.00001 2.00961 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90054 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 0.00000 0.00001 0.00001 3.08269 A42 3.10429 0.00000 0.00000 -0.00001 -0.00001 3.10428 D1 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D2 1.05784 0.00000 0.00001 -0.00002 -0.00002 1.05782 D3 -1.05784 0.00000 0.00001 -0.00002 -0.00002 -1.05786 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07206 0.00000 0.00000 0.00000 0.00000 -1.07206 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09039 D24 -3.10106 0.00000 0.00000 0.00000 0.00000 -3.10106 D25 1.03243 0.00000 0.00000 0.00000 0.00000 1.03243 D26 3.12237 0.00000 0.00000 0.00000 0.00000 3.12237 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10960 0.00000 0.00000 0.00000 0.00000 -3.10960 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95688 0.00000 0.00000 0.00003 0.00003 -1.95685 D32 1.95687 0.00000 0.00001 0.00002 0.00003 1.95690 D33 0.75555 0.00000 0.00000 0.00002 0.00002 0.75557 D34 2.83947 0.00000 0.00000 0.00001 0.00002 2.83948 D35 -1.32584 0.00000 0.00000 0.00001 0.00002 -1.32582 D36 3.11938 0.00000 -0.00001 0.00002 0.00002 3.11939 D37 -1.07989 0.00000 -0.00001 0.00002 0.00002 -1.07988 D38 1.03799 0.00000 -0.00001 0.00002 0.00002 1.03801 D39 -2.83948 0.00000 0.00000 0.00001 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00001 0.00000 -0.75556 D41 1.32582 0.00000 0.00000 0.00001 0.00000 1.32583 D42 1.07988 0.00000 0.00001 -0.00001 -0.00001 1.07988 D43 -3.11939 0.00000 0.00001 -0.00001 0.00000 -3.11939 D44 -1.03800 0.00000 0.00001 -0.00001 0.00000 -1.03800 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.483219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551307 -0.001869 -0.010156 2 8 0 0.631346 0.021395 -1.094251 3 1 0 -0.262249 0.017586 -0.726304 4 8 0 -1.952259 0.007792 0.109532 5 6 0 -2.710047 -1.161185 -0.087864 6 1 0 -2.036779 -2.007188 0.030362 7 1 0 -3.516991 -1.234249 0.648868 8 1 0 -3.144257 -1.185812 -1.093062 9 6 0 -2.702090 1.188390 -0.044267 10 1 0 -3.508613 1.239536 0.694771 11 1 0 -2.023124 2.024848 0.105176 12 1 0 -3.135998 1.253229 -1.047804 13 6 0 2.936450 0.005108 -0.639850 14 1 0 3.067444 0.899554 -1.248882 15 1 0 3.711152 -0.011776 0.127438 16 1 0 3.061431 -0.866982 -1.281684 17 6 0 1.341763 -1.270917 0.816397 18 1 0 2.063129 -1.334407 1.632632 19 1 0 0.339374 -1.278241 1.248981 20 1 0 1.453936 -2.151404 0.183371 21 6 0 1.350301 1.237017 0.862967 22 1 0 1.468539 2.139612 0.263048 23 1 0 0.347931 1.235095 1.295653 24 1 0 2.071981 1.265253 1.680902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422016 0.000000 3 H 1.949931 0.966391 0.000000 4 O 3.505623 2.850314 1.885431 0.000000 5 C 4.416920 3.684591 2.790846 1.407023 0.000000 6 H 4.110633 3.535363 2.796642 2.018305 1.087653 7 H 5.257444 4.671595 3.748537 2.069284 1.095112 8 H 4.962129 3.963903 3.144622 2.071661 1.095247 9 C 4.416929 3.684581 2.790839 1.407023 2.349993 10 H 5.257451 4.671586 3.748532 2.069284 2.648336 11 H 4.110649 3.535344 2.796630 2.018305 3.264955 12 H 4.962138 3.963894 3.144616 2.071661 2.632929 13 C 1.521573 2.349521 3.199891 4.945812 5.792051 14 H 2.155384 2.594157 3.483937 5.276168 6.242917 15 H 2.164246 3.313432 4.064192 5.663473 6.526813 16 H 2.155384 2.594158 3.483928 5.276153 5.900993 17 C 1.528916 2.413574 2.571580 3.603517 4.152938 18 H 2.176321 3.365129 3.577688 4.499408 5.076743 19 H 2.164101 2.695374 2.437800 2.864229 3.331640 20 H 2.160425 2.651420 2.911583 4.033577 4.288689 21 C 1.528916 2.413573 2.571597 3.603548 4.810600 22 H 2.160424 2.651414 2.911604 4.033619 5.336570 23 H 2.164100 2.695372 2.437818 2.864268 4.124016 24 H 2.176322 3.365128 3.577701 4.499436 5.646586 6 7 8 9 10 6 H 0.000000 7 H 1.780733 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264955 2.648336 2.632930 0.000000 10 H 3.626148 2.474225 3.035030 1.095113 0.000000 11 H 4.032753 3.626148 3.605696 1.087653 1.780734 12 H 3.605696 3.035028 2.439475 1.095247 1.782020 13 C 5.406618 6.696544 6.212784 5.792064 6.696555 14 H 6.011548 7.177002 6.554256 5.901021 6.865705 15 H 6.085212 7.349311 7.061488 6.526833 7.349330 16 H 5.386397 6.865679 6.216735 6.242910 7.176995 17 C 3.546053 4.861780 4.876234 4.810581 5.462903 18 H 4.452993 5.667060 5.879486 5.646575 6.208790 19 H 2.768122 3.903027 4.198737 4.123986 4.631776 20 H 3.497042 5.076217 4.868781 5.336534 6.032154 21 C 4.763445 5.462923 5.467833 4.152988 4.861824 22 H 5.434827 6.032189 5.845970 4.288754 5.076274 23 H 4.219029 4.631805 4.874641 3.331696 3.903077 24 H 5.505911 6.208801 6.396228 5.076797 5.667111 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406642 6.212798 0.000000 14 H 5.386432 6.216769 1.090006 0.000000 15 H 6.085249 7.061508 1.090495 1.771762 0.000000 16 H 6.011552 6.554245 1.090006 1.766851 1.771762 17 C 4.763441 5.467807 2.508370 3.457499 2.770217 18 H 5.505922 6.396212 2.778698 3.781845 2.594405 19 H 4.219014 4.874605 3.458247 4.292375 3.772357 20 H 5.434808 5.845923 2.743371 3.736724 3.110652 21 C 3.546114 4.876288 2.508371 2.742694 2.770217 22 H 3.497114 4.868857 2.743372 2.525901 3.110655 23 H 2.768185 4.198795 3.458246 3.739385 3.772356 24 H 4.453065 5.879544 2.778698 3.115817 2.594405 16 17 18 19 20 16 H 0.000000 17 C 2.742693 0.000000 18 H 3.115819 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090212 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777180 2.738156 3.457453 22 H 3.736724 3.457452 3.781284 3.732130 4.291780 23 H 4.292374 2.738154 3.107700 2.513784 3.732130 24 H 3.781845 2.777183 2.600123 3.107707 3.781286 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551373 -0.000001 -0.011119 2 8 0 -0.630863 -0.000027 -1.094997 3 1 0 0.262552 -0.000016 -0.726595 4 8 0 1.952152 -0.000002 0.110127 5 6 0 2.706049 1.174998 -0.065167 6 1 0 2.029857 2.016374 0.068397 7 1 0 3.512417 1.237115 0.673198 8 1 0 3.140614 1.219744 -1.069516 9 6 0 2.706059 -1.174996 -0.065173 10 1 0 3.512426 -1.237110 0.673193 11 1 0 2.029874 -2.016378 0.068385 12 1 0 3.140625 -1.219731 -1.069522 13 6 0 -2.936208 0.000012 -0.641529 14 1 0 -3.063895 -0.883419 -1.267117 15 1 0 -3.711300 0.000030 0.125551 16 1 0 -3.063871 0.883432 -1.267135 17 6 0 -1.346507 1.254196 0.838942 18 1 0 -2.068443 1.300084 1.655852 19 1 0 -0.344339 1.256890 1.272090 20 1 0 -1.461394 2.145891 0.222304 21 6 0 -1.346541 -1.254185 0.838969 22 1 0 -1.461447 -2.145889 0.222348 23 1 0 -0.344374 -1.256894 1.272119 24 1 0 -2.068480 -1.300039 1.655878 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635873 0.8786619 0.8142830 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0042085219 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9900021354 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000712 0.000000202 0.000000403 2 8 -0.000000701 -0.000000346 0.000000335 3 1 0.000000391 0.000000146 -0.000000390 4 8 0.000000163 0.000000100 -0.000000145 5 6 0.000000117 0.000000373 -0.000000437 6 1 -0.000000007 0.000000136 -0.000000335 7 1 -0.000000151 -0.000000105 -0.000000322 8 1 0.000000120 0.000000062 -0.000000395 9 6 0.000000030 -0.000000424 -0.000000426 10 1 -0.000000110 0.000000093 -0.000000388 11 1 0.000000025 -0.000000208 -0.000000256 12 1 0.000000122 0.000000034 -0.000000344 13 6 0.000000027 -0.000000060 0.000000445 14 1 0.000000162 0.000000061 0.000000312 15 1 -0.000000001 -0.000000006 0.000000416 16 1 0.000000185 -0.000000015 0.000000377 17 6 -0.000000256 -0.000000214 0.000000178 18 1 -0.000000249 0.000000006 0.000000178 19 1 0.000000054 0.000000062 -0.000000075 20 1 -0.000000040 0.000000191 0.000000255 21 6 -0.000000383 -0.000000214 0.000000165 22 1 0.000000018 0.000000029 0.000000181 23 1 -0.000000073 0.000000066 -0.000000007 24 1 -0.000000156 0.000000030 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000712 RMS 0.000000258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000121 Search for a local minimum. Step number 36 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.83D-11 DEPred=-8.48D-12 R= 3.34D+00 Trust test= 3.34D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00078 0.00151 0.00232 0.00351 0.00385 Eigenvalues --- 0.00433 0.00473 0.01134 0.01494 0.01890 Eigenvalues --- 0.02656 0.04040 0.04855 0.05576 0.05604 Eigenvalues --- 0.05662 0.05704 0.05735 0.05794 0.06708 Eigenvalues --- 0.07182 0.07733 0.07759 0.08130 0.08168 Eigenvalues --- 0.12792 0.15392 0.15707 0.15897 0.15971 Eigenvalues --- 0.15991 0.16005 0.16011 0.16060 0.16094 Eigenvalues --- 0.16100 0.16114 0.16198 0.16321 0.16449 Eigenvalues --- 0.16877 0.17870 0.18196 0.19787 0.29316 Eigenvalues --- 0.29505 0.32124 0.33146 0.34211 0.34220 Eigenvalues --- 0.34250 0.34399 0.34659 0.34691 0.34729 Eigenvalues --- 0.34782 0.34810 0.34858 0.34989 0.35067 Eigenvalues --- 0.35171 0.35287 0.41592 0.44299 0.46079 Eigenvalues --- 0.50903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-4.11740405D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16001 0.18981 0.63033 0.04413 -0.02429 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56295 0.00000 -0.00001 -0.00001 -0.00001 3.56293 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91458 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93082 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00962 0.00000 -0.00001 0.00000 -0.00001 2.00961 A9 2.00961 0.00000 0.00001 0.00000 0.00001 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90054 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08269 0.00000 -0.00001 0.00000 0.00000 3.08268 A42 3.10428 0.00000 0.00001 0.00000 0.00001 3.10429 D1 3.14157 0.00000 0.00002 0.00000 0.00002 -3.14159 D2 1.05782 0.00000 0.00002 0.00000 0.00002 1.05785 D3 -1.05786 0.00000 0.00002 0.00000 0.00003 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09038 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07206 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09039 D24 -3.10106 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03243 0.00000 0.00000 0.00000 0.00000 1.03243 D26 3.12237 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10960 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95685 0.00000 -0.00002 0.00000 -0.00002 -1.95687 D32 1.95690 0.00000 -0.00002 0.00000 -0.00002 1.95688 D33 0.75557 0.00000 -0.00001 0.00000 -0.00002 0.75555 D34 2.83948 0.00000 -0.00001 0.00000 -0.00002 2.83947 D35 -1.32582 0.00000 -0.00001 0.00000 -0.00002 -1.32584 D36 3.11939 0.00000 -0.00002 0.00000 -0.00002 3.11938 D37 -1.07988 0.00000 -0.00002 0.00000 -0.00002 -1.07989 D38 1.03801 0.00000 -0.00002 0.00000 -0.00001 1.03799 D39 -2.83948 0.00000 -0.00001 0.00001 0.00000 -2.83948 D40 -0.75556 0.00000 -0.00001 0.00001 0.00000 -0.75556 D41 1.32583 0.00000 -0.00001 0.00001 0.00000 1.32583 D42 1.07988 0.00000 0.00001 0.00000 0.00001 1.07988 D43 -3.11939 0.00000 0.00001 0.00000 0.00001 -3.11938 D44 -1.03800 0.00000 0.00001 0.00000 0.00001 -1.03800 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.499692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001877 -0.010155 2 8 0 0.631342 0.021369 -1.094249 3 1 0 -0.262252 0.017577 -0.726301 4 8 0 -1.952255 0.007797 0.109532 5 6 0 -2.710044 -1.161177 -0.087874 6 1 0 -2.036773 -2.007181 0.030332 7 1 0 -3.516980 -1.234255 0.648866 8 1 0 -3.144264 -1.185789 -1.093067 9 6 0 -2.702086 1.188397 -0.044260 10 1 0 -3.508606 1.239541 0.694781 11 1 0 -2.023118 2.024852 0.105184 12 1 0 -3.135998 1.253239 -1.047795 13 6 0 2.936447 0.005109 -0.639850 14 1 0 3.067433 0.899553 -1.248888 15 1 0 3.711150 -0.011764 0.127437 16 1 0 3.061435 -0.866984 -1.281680 17 6 0 1.341773 -1.270922 0.816407 18 1 0 2.063140 -1.334401 1.632642 19 1 0 0.339384 -1.278251 1.248991 20 1 0 1.453953 -2.151411 0.183386 21 6 0 1.350287 1.237012 0.862959 22 1 0 1.468519 2.139605 0.263035 23 1 0 0.347917 1.235085 1.295644 24 1 0 2.071966 1.265260 1.680895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505617 2.850306 1.885424 0.000000 5 C 4.416912 3.684571 2.790830 1.407023 0.000000 6 H 4.110618 3.535326 2.796615 2.018304 1.087652 7 H 5.257430 4.671575 3.748522 2.069284 1.095112 8 H 4.962128 3.963891 3.144614 2.071661 1.095247 9 C 4.416927 3.684585 2.790840 1.407023 2.349992 10 H 5.257447 4.671588 3.748530 2.069284 2.648339 11 H 4.110648 3.535355 2.796635 2.018304 3.264953 12 H 4.962138 3.963900 3.144619 2.071660 2.632925 13 C 1.521572 2.349522 3.199892 4.945805 5.792042 14 H 2.155383 2.594159 3.483932 5.276154 6.242900 15 H 2.164246 3.313433 4.064192 5.663468 6.526809 16 H 2.155383 2.594158 3.483933 5.276154 5.900990 17 C 1.528916 2.413573 2.571590 3.603529 4.152949 18 H 2.176322 3.365129 3.577695 4.499418 5.076757 19 H 2.164100 2.695371 2.437809 2.864245 3.331655 20 H 2.160424 2.651417 2.911597 4.033595 4.288708 21 C 1.528916 2.413573 2.571586 3.603527 4.810581 22 H 2.160424 2.651416 2.911591 4.033592 5.336543 23 H 2.164100 2.695371 2.437806 2.864244 4.123993 24 H 2.176322 3.365129 3.577693 4.499417 5.646571 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648342 2.632922 0.000000 10 H 3.626153 2.474236 3.035024 1.095113 0.000000 11 H 4.032750 3.626153 3.605688 1.087652 1.780733 12 H 3.605688 3.035034 2.439462 1.095247 1.782020 13 C 5.406604 6.696531 6.212784 5.792059 6.696549 14 H 6.011523 7.176983 6.554244 5.901009 6.865692 15 H 6.085206 7.349302 7.061492 6.526826 7.349321 16 H 5.386385 6.865671 6.216745 6.242914 7.176997 17 C 3.546063 4.861779 4.876256 4.810592 5.462911 18 H 4.453012 5.667061 5.879510 5.646582 6.208793 19 H 2.768139 3.903029 4.198761 4.124001 4.631787 20 H 3.497055 5.076221 4.868815 5.336553 6.032169 21 C 4.763426 5.462901 5.467815 4.152967 4.861803 22 H 5.434800 6.032163 5.845941 4.288726 5.076247 23 H 4.219010 4.631781 4.874618 3.331672 3.903053 24 H 5.505903 6.208782 6.396215 5.076775 5.667086 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406636 6.212795 0.000000 14 H 5.386419 6.216758 1.090006 0.000000 15 H 6.085239 7.061504 1.090495 1.771762 0.000000 16 H 6.011554 6.554252 1.090006 1.766851 1.771762 17 C 4.763450 5.467821 2.508371 3.457500 2.770217 18 H 5.505925 6.396222 2.778699 3.781846 2.594407 19 H 4.219028 4.874623 3.458246 4.292374 3.772357 20 H 5.434824 5.845947 2.743371 3.736724 3.110652 21 C 3.546093 4.876269 2.508371 2.742693 2.770218 22 H 3.497086 4.868828 2.743372 2.525899 3.110655 23 H 2.768164 4.198773 3.458246 3.739384 3.772357 24 H 4.453039 5.879522 2.778699 3.115819 2.594407 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115821 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777181 2.738155 3.457453 22 H 3.736724 3.457453 3.781285 3.732130 4.291780 23 H 4.292374 2.738155 3.107703 2.513784 3.732129 24 H 3.781847 2.777182 2.600124 3.107705 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630859 0.000000 -1.094995 3 1 0 0.262556 -0.000004 -0.726592 4 8 0 1.952148 -0.000003 0.110128 5 6 0 2.706041 1.175000 -0.065170 6 1 0 2.029843 2.016373 0.068377 7 1 0 3.512400 1.237129 0.673204 8 1 0 3.140616 1.219736 -1.069515 9 6 0 2.706059 -1.174993 -0.065170 10 1 0 3.512424 -1.237107 0.673199 11 1 0 2.029876 -2.016377 0.068384 12 1 0 3.140630 -1.219726 -1.069518 13 6 0 -2.936205 -0.000001 -0.641531 14 1 0 -3.063879 -0.883426 -1.267128 15 1 0 -3.711298 0.000000 0.125548 16 1 0 -3.063879 0.883425 -1.267128 17 6 0 -1.346523 1.254189 0.838957 18 1 0 -2.068460 1.300059 1.655866 19 1 0 -0.344355 1.256890 1.272105 20 1 0 -1.461420 2.145889 0.222328 21 6 0 -1.346523 -1.254192 0.838955 22 1 0 -1.461419 -2.145891 0.222325 23 1 0 -0.344355 -1.256893 1.272104 24 1 0 -2.068461 -1.300065 1.655863 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635883 0.8786641 0.8142849 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0044336270 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9902272186 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000089 0.000000019 0.000000317 2 8 -0.000000109 0.000000086 -0.000000021 3 1 0.000000323 -0.000000037 -0.000000056 4 8 -0.000000013 -0.000000043 -0.000000179 5 6 -0.000000004 -0.000000063 -0.000000371 6 1 0.000000009 -0.000000030 -0.000000173 7 1 -0.000000117 0.000000065 -0.000000419 8 1 0.000000180 -0.000000048 -0.000000380 9 6 0.000000043 0.000000114 -0.000000406 10 1 -0.000000091 -0.000000001 -0.000000398 11 1 -0.000000009 0.000000047 -0.000000260 12 1 0.000000147 -0.000000009 -0.000000364 13 6 0.000000116 -0.000000004 0.000000334 14 1 0.000000186 -0.000000016 0.000000381 15 1 -0.000000010 -0.000000032 0.000000437 16 1 0.000000141 0.000000007 0.000000375 17 6 -0.000000121 -0.000000013 0.000000087 18 1 -0.000000164 -0.000000032 0.000000277 19 1 -0.000000159 0.000000018 0.000000044 20 1 -0.000000047 -0.000000010 0.000000166 21 6 -0.000000083 -0.000000010 0.000000102 22 1 0.000000008 -0.000000015 0.000000196 23 1 -0.000000137 0.000000035 0.000000052 24 1 -0.000000177 -0.000000027 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000437 RMS 0.000000183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 Search for a local minimum. Step number 37 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 DE= 1.90D-11 DEPred=-1.50D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00008 0.00217 0.00273 0.00347 0.00383 Eigenvalues --- 0.00474 0.00482 0.01185 0.01428 0.01626 Eigenvalues --- 0.02707 0.04239 0.05164 0.05579 0.05609 Eigenvalues --- 0.05669 0.05710 0.05782 0.05879 0.06862 Eigenvalues --- 0.07415 0.07762 0.07909 0.08121 0.08160 Eigenvalues --- 0.13994 0.15044 0.15554 0.15845 0.15974 Eigenvalues --- 0.15993 0.15998 0.16012 0.16054 0.16065 Eigenvalues --- 0.16104 0.16121 0.16183 0.16379 0.16738 Eigenvalues --- 0.17052 0.17360 0.18508 0.19368 0.29208 Eigenvalues --- 0.29514 0.31634 0.33246 0.34163 0.34218 Eigenvalues --- 0.34226 0.34387 0.34628 0.34662 0.34721 Eigenvalues --- 0.34753 0.34809 0.34823 0.35002 0.35034 Eigenvalues --- 0.35155 0.35352 0.40745 0.44412 0.44683 Eigenvalues --- 0.49875 Eigenvalue 1 is 7.74D-05 Eigenvector: D3 D2 D1 D42 D43 1 -0.31904 -0.29256 -0.29216 -0.28985 -0.28665 D44 D32 D39 D40 D41 1 -0.26354 -0.26147 -0.23318 -0.22997 -0.20686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.39396054D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40354 0.32782 -0.09611 0.34328 0.02147 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56293 0.00000 0.00001 -0.00001 0.00000 3.56293 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00000 0.00000 2.00961 A9 2.00962 0.00000 0.00000 0.00000 -0.00001 2.00961 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 0.00000 0.00000 0.00000 3.08269 A42 3.10429 0.00000 0.00000 0.00000 0.00000 3.10429 D1 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D2 1.05785 0.00000 -0.00001 0.00000 0.00000 1.05784 D3 -1.05784 0.00000 -0.00001 0.00000 0.00000 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09038 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03243 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10960 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03243 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 0.00001 0.00000 0.00000 -1.95687 D32 1.95688 0.00000 0.00001 0.00000 0.00001 1.95689 D33 0.75555 0.00000 0.00001 0.00001 0.00001 0.75556 D34 2.83947 0.00000 0.00001 0.00001 0.00001 2.83948 D35 -1.32584 0.00000 0.00001 0.00001 0.00001 -1.32583 D36 3.11938 0.00000 0.00000 0.00000 0.00001 3.11938 D37 -1.07989 0.00000 0.00000 0.00000 0.00001 -1.07989 D38 1.03799 0.00000 0.00000 0.00000 0.00001 1.03800 D39 -2.83948 0.00000 0.00000 0.00000 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00000 0.00000 -0.75556 D41 1.32583 0.00000 0.00000 0.00000 0.00000 1.32583 D42 1.07988 0.00000 0.00000 0.00000 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D44 -1.03800 0.00000 0.00000 0.00000 0.00000 -1.03800 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.386961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001875 -0.010155 2 8 0 0.631340 0.021375 -1.094247 3 1 0 -0.262253 0.017579 -0.726297 4 8 0 -1.952257 0.007795 0.109535 5 6 0 -2.710046 -1.161178 -0.087869 6 1 0 -2.036779 -2.007183 0.030349 7 1 0 -3.516990 -1.234248 0.648864 8 1 0 -3.144258 -1.185797 -1.093066 9 6 0 -2.702085 1.188395 -0.044265 10 1 0 -3.508607 1.239545 0.694773 11 1 0 -2.023116 2.024850 0.105176 12 1 0 -3.135993 1.253233 -1.047802 13 6 0 2.936446 0.005112 -0.639852 14 1 0 3.067431 0.899557 -1.248887 15 1 0 3.711151 -0.011764 0.127433 16 1 0 3.061432 -0.866980 -1.281684 17 6 0 1.341774 -1.270923 0.816404 18 1 0 2.063143 -1.334406 1.632636 19 1 0 0.339386 -1.278251 1.248991 20 1 0 1.453950 -2.151410 0.183380 21 6 0 1.350290 1.237012 0.862964 22 1 0 1.468523 2.139606 0.263043 23 1 0 0.347920 1.235085 1.295649 24 1 0 2.071969 1.265255 1.680900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505619 2.850306 1.885424 0.000000 5 C 4.416915 3.684575 2.790833 1.407023 0.000000 6 H 4.110626 3.535338 2.796625 2.018304 1.087652 7 H 5.257439 4.671580 3.748526 2.069284 1.095113 8 H 4.962124 3.963887 3.144611 2.071661 1.095247 9 C 4.416926 3.684578 2.790834 1.407023 2.349992 10 H 5.257448 4.671583 3.748527 2.069284 2.648339 11 H 4.110645 3.535344 2.796627 2.018303 3.264953 12 H 4.962134 3.963891 3.144613 2.071661 2.632924 13 C 1.521572 2.349522 3.199891 4.945806 5.792046 14 H 2.155383 2.594159 3.483933 5.276156 6.242903 15 H 2.164246 3.313433 4.064192 5.663470 6.526813 16 H 2.155383 2.594158 3.483933 5.276154 5.900993 17 C 1.528916 2.413573 2.571588 3.603529 4.152951 18 H 2.176322 3.365129 3.577694 4.499420 5.076759 19 H 2.164100 2.695371 2.437808 2.864246 3.331657 20 H 2.160424 2.651416 2.911593 4.033592 4.288706 21 C 1.528916 2.413573 2.571588 3.603532 4.810585 22 H 2.160424 2.651417 2.911594 4.033598 5.336549 23 H 2.164100 2.695370 2.437806 2.864248 4.123997 24 H 2.176322 3.365129 3.577693 4.499421 5.646574 6 7 8 9 10 6 H 0.000000 7 H 1.780733 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648339 2.632924 0.000000 10 H 3.626152 2.474234 3.035029 1.095113 0.000000 11 H 4.032750 3.626152 3.605689 1.087652 1.780734 12 H 3.605689 3.035028 2.439464 1.095247 1.782020 13 C 5.406613 6.696539 6.212779 5.792056 6.696548 14 H 6.011534 7.176990 6.554240 5.901005 6.865689 15 H 6.085213 7.349311 7.061487 6.526826 7.349323 16 H 5.386395 6.865678 6.216736 6.242908 7.176994 17 C 3.546065 4.861790 4.876249 4.810591 5.462915 18 H 4.453011 5.667073 5.879503 5.646585 6.208801 19 H 2.768138 3.903040 4.198756 4.124003 4.631793 20 H 3.497057 5.076229 4.868802 5.336548 6.032170 21 C 4.763431 5.462909 5.467816 4.152971 4.861807 22 H 5.434808 6.032170 5.845945 4.288730 5.076250 23 H 4.219012 4.631788 4.874621 3.331678 3.903059 24 H 5.505904 6.208790 6.396215 5.076780 5.667093 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406631 6.212789 0.000000 14 H 5.386413 6.216752 1.090006 0.000000 15 H 6.085237 7.061500 1.090495 1.771762 0.000000 16 H 6.011546 6.554242 1.090006 1.766851 1.771762 17 C 4.763449 5.467817 2.508371 3.457499 2.770218 18 H 5.505928 6.396221 2.778699 3.781846 2.594406 19 H 4.219029 4.874622 3.458246 4.292374 3.772357 20 H 5.434818 5.845937 2.743372 3.736724 3.110654 21 C 3.546096 4.876272 2.508371 2.742694 2.770219 22 H 3.497089 4.868833 2.743371 2.525899 3.110654 23 H 2.768170 4.198779 3.458246 3.739384 3.772358 24 H 4.453045 5.879527 2.778700 3.115820 2.594408 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115819 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777182 2.738154 3.457453 22 H 3.736723 3.457453 3.781285 3.732129 4.291780 23 H 4.292374 2.738155 3.107705 2.513783 3.732129 24 H 3.781847 2.777181 2.600124 3.107702 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630857 -0.000009 -1.094994 3 1 0 0.262556 -0.000009 -0.726588 4 8 0 1.952149 -0.000002 0.110130 5 6 0 2.706044 1.174998 -0.065170 6 1 0 2.029851 2.016373 0.068387 7 1 0 3.512411 1.237122 0.673197 8 1 0 3.140611 1.219737 -1.069519 9 6 0 2.706057 -1.174994 -0.065172 10 1 0 3.512424 -1.237111 0.673194 11 1 0 2.029872 -2.016376 0.068382 12 1 0 3.140624 -1.219726 -1.069521 13 6 0 -2.936205 -0.000002 -0.641534 14 1 0 -3.063879 -0.883431 -1.267125 15 1 0 -3.711299 0.000004 0.125544 16 1 0 -3.063875 0.883420 -1.267137 17 6 0 -1.346523 1.254194 0.838948 18 1 0 -2.068462 1.300072 1.655855 19 1 0 -0.344356 1.256896 1.272100 20 1 0 -1.461416 2.145890 0.222314 21 6 0 -1.346527 -1.254186 0.838964 22 1 0 -1.461425 -2.145890 0.222340 23 1 0 -0.344359 -1.256887 1.272113 24 1 0 -2.068465 -1.300051 1.655872 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635884 0.8786637 0.8142846 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0044048051 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9901984026 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000107 0.000000014 0.000000228 2 8 0.000000236 -0.000000022 -0.000000140 3 1 0.000000132 -0.000000012 0.000000110 4 8 -0.000000010 -0.000000051 -0.000000210 5 6 -0.000000027 -0.000000221 -0.000000383 6 1 0.000000050 -0.000000054 -0.000000333 7 1 -0.000000018 -0.000000008 -0.000000377 8 1 0.000000088 0.000000059 -0.000000340 9 6 0.000000026 0.000000259 -0.000000343 10 1 -0.000000061 -0.000000054 -0.000000378 11 1 -0.000000021 0.000000119 -0.000000231 12 1 0.000000127 0.000000013 -0.000000335 13 6 0.000000126 0.000000026 0.000000305 14 1 0.000000167 -0.000000050 0.000000378 15 1 -0.000000027 0.000000004 0.000000448 16 1 0.000000157 0.000000005 0.000000400 17 6 -0.000000042 0.000000017 0.000000106 18 1 -0.000000151 0.000000000 0.000000322 19 1 -0.000000227 -0.000000024 0.000000056 20 1 0.000000000 -0.000000054 0.000000166 21 6 -0.000000047 0.000000020 0.000000047 22 1 -0.000000037 -0.000000016 0.000000178 23 1 -0.000000148 0.000000018 0.000000057 24 1 -0.000000186 0.000000015 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000448 RMS 0.000000182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000105 Search for a local minimum. Step number 38 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 3.24D-12 DEPred=-5.39D-12 R=-6.01D-01 Trust test=-6.01D-01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00048 0.00157 0.00211 0.00304 0.00348 Eigenvalues --- 0.00398 0.00537 0.00921 0.01686 0.02344 Eigenvalues --- 0.03476 0.03604 0.05268 0.05474 0.05589 Eigenvalues --- 0.05655 0.05724 0.05762 0.05816 0.06801 Eigenvalues --- 0.07698 0.07742 0.07822 0.08088 0.08368 Eigenvalues --- 0.12979 0.14265 0.15460 0.15797 0.15976 Eigenvalues --- 0.15986 0.16003 0.16015 0.16027 0.16075 Eigenvalues --- 0.16101 0.16134 0.16185 0.16382 0.16717 Eigenvalues --- 0.16913 0.17846 0.19026 0.20854 0.28336 Eigenvalues --- 0.29657 0.31583 0.32304 0.34059 0.34149 Eigenvalues --- 0.34227 0.34238 0.34534 0.34659 0.34681 Eigenvalues --- 0.34732 0.34746 0.34810 0.34998 0.35043 Eigenvalues --- 0.35189 0.35888 0.36950 0.44018 0.44426 Eigenvalues --- 0.46133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.75477279D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.21861 0.34516 0.17163 0.03419 0.23041 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56293 0.00000 0.00000 0.00000 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00000 0.00000 2.00961 A9 2.00961 0.00000 0.00000 0.00000 0.00001 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08269 0.00000 0.00000 0.00000 0.00000 3.08268 A42 3.10429 0.00000 0.00000 0.00001 0.00000 3.10429 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D3 -1.05784 0.00000 0.00000 0.00000 0.00000 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03243 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10960 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09038 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 0.00000 0.00000 0.00000 -1.95687 D32 1.95689 0.00000 0.00000 0.00000 0.00000 1.95688 D33 0.75556 0.00000 -0.00001 0.00000 -0.00001 0.75555 D34 2.83948 0.00000 -0.00001 0.00000 -0.00001 2.83947 D35 -1.32583 0.00000 -0.00001 0.00000 -0.00001 -1.32583 D36 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D37 -1.07989 0.00000 0.00000 0.00000 0.00000 -1.07988 D38 1.03800 0.00000 0.00000 0.00000 0.00000 1.03800 D39 -2.83948 0.00000 0.00000 0.00001 0.00000 -2.83947 D40 -0.75556 0.00000 0.00000 0.00001 0.00000 -0.75556 D41 1.32583 0.00000 0.00000 0.00001 0.00001 1.32583 D42 1.07989 0.00000 0.00000 0.00000 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D44 -1.03800 0.00000 0.00000 0.00000 0.00000 -1.03800 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.460242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001874 -0.010156 2 8 0 0.631342 0.021377 -1.094250 3 1 0 -0.262251 0.017583 -0.726301 4 8 0 -1.952255 0.007797 0.109531 5 6 0 -2.710041 -1.161180 -0.087874 6 1 0 -2.036769 -2.007181 0.030337 7 1 0 -3.516980 -1.234256 0.648863 8 1 0 -3.144258 -1.185795 -1.093068 9 6 0 -2.702089 1.188394 -0.044259 10 1 0 -3.508607 1.239537 0.694784 11 1 0 -2.023123 2.024851 0.105181 12 1 0 -3.136004 1.253235 -1.047793 13 6 0 2.936447 0.005107 -0.639850 14 1 0 3.067437 0.899550 -1.248887 15 1 0 3.711151 -0.011770 0.127437 16 1 0 3.061433 -0.866987 -1.281680 17 6 0 1.341768 -1.270919 0.816405 18 1 0 2.063135 -1.334403 1.632640 19 1 0 0.339379 -1.278244 1.248989 20 1 0 1.453944 -2.151408 0.183383 21 6 0 1.350292 1.237015 0.862960 22 1 0 1.468529 2.139608 0.263038 23 1 0 0.347922 1.235092 1.295644 24 1 0 2.071971 1.265258 1.680898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949931 0.966390 0.000000 4 O 3.505618 2.850307 1.885424 0.000000 5 C 4.416911 3.684573 2.790832 1.407023 0.000000 6 H 4.110617 3.535331 2.796621 2.018304 1.087652 7 H 5.257432 4.671577 3.748524 2.069284 1.095113 8 H 4.962125 3.963890 3.144614 2.071661 1.095247 9 C 4.416930 3.684586 2.790840 1.407023 2.349992 10 H 5.257448 4.671588 3.748530 2.069284 2.648339 11 H 4.110651 3.535354 2.796633 2.018303 3.264953 12 H 4.962143 3.963904 3.144622 2.071660 2.632924 13 C 1.521572 2.349522 3.199891 4.945806 5.792041 14 H 2.155383 2.594158 3.483933 5.276157 6.242901 15 H 2.164246 3.313433 4.064192 5.663468 6.526807 16 H 2.155383 2.594159 3.483932 5.276152 5.900986 17 C 1.528916 2.413573 2.571587 3.603523 4.152941 18 H 2.176322 3.365129 3.577693 4.499413 5.076749 19 H 2.164100 2.695371 2.437806 2.864237 3.331646 20 H 2.160424 2.651417 2.911593 4.033586 4.288695 21 C 1.528916 2.413573 2.571588 3.603534 4.810585 22 H 2.160424 2.651417 2.911594 4.033602 5.336552 23 H 2.164100 2.695371 2.437806 2.864250 4.124000 24 H 2.176322 3.365129 3.577693 4.499422 5.646573 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648339 2.632924 0.000000 10 H 3.626152 2.474233 3.035029 1.095113 0.000000 11 H 4.032750 3.626151 3.605689 1.087652 1.780733 12 H 3.605689 3.035028 2.439464 1.095247 1.782020 13 C 5.406601 6.696531 6.212780 5.792063 6.696551 14 H 6.011524 7.176986 6.554243 5.901016 6.865697 15 H 6.085202 7.349301 7.061487 6.526831 7.349323 16 H 5.386381 6.865668 6.216736 6.242915 7.176996 17 C 3.546054 4.861774 4.876245 4.810587 5.462904 18 H 4.453001 5.667056 5.879499 5.646579 6.208788 19 H 2.768129 3.903023 4.198750 4.123994 4.631777 20 H 3.497042 5.076212 4.868798 5.336545 6.032160 21 C 4.763429 5.462907 5.467819 4.152976 4.861810 22 H 5.434807 6.032173 5.845950 4.288741 5.076260 23 H 4.219015 4.631789 4.874624 3.331679 3.903058 24 H 5.505901 6.208787 6.396217 5.076783 5.667092 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406642 6.212802 0.000000 14 H 5.386428 6.216769 1.090006 0.000000 15 H 6.085245 7.061511 1.090495 1.771762 0.000000 16 H 6.011556 6.554256 1.090006 1.766851 1.771762 17 C 4.763447 5.467818 2.508371 3.457500 2.770218 18 H 5.505925 6.396220 2.778699 3.781847 2.594407 19 H 4.219022 4.874616 3.458246 4.292374 3.772357 20 H 5.434818 5.845940 2.743371 3.736724 3.110653 21 C 3.546103 4.876279 2.508371 2.742693 2.770218 22 H 3.497102 4.868846 2.743371 2.525899 3.110653 23 H 2.768171 4.198781 3.458246 3.739384 3.772358 24 H 4.453050 5.879532 2.778700 3.115820 2.594407 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115820 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525899 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777182 2.738155 3.457453 22 H 3.736724 3.457453 3.781285 3.732130 4.291780 23 H 4.292374 2.738155 3.107704 2.513784 3.732130 24 H 3.781847 2.777182 2.600124 3.107704 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630860 -0.000006 -1.094996 3 1 0 0.262555 -0.000010 -0.726592 4 8 0 1.952148 -0.000003 0.110127 5 6 0 2.706039 1.175000 -0.065169 6 1 0 2.029842 2.016372 0.068384 7 1 0 3.512402 1.237127 0.673202 8 1 0 3.140611 1.219741 -1.069516 9 6 0 2.706062 -1.174992 -0.065171 10 1 0 3.512424 -1.237106 0.673201 11 1 0 2.029879 -2.016377 0.068379 12 1 0 3.140635 -1.219723 -1.069517 13 6 0 -2.936206 0.000006 -0.641530 14 1 0 -3.063884 -0.883419 -1.267128 15 1 0 -3.711299 0.000010 0.125549 16 1 0 -3.063875 0.883432 -1.267127 17 6 0 -1.346516 1.254188 0.838956 18 1 0 -2.068453 1.300063 1.655866 19 1 0 -0.344348 1.256884 1.272104 20 1 0 -1.461409 2.145888 0.222327 21 6 0 -1.346529 -1.254193 0.838955 22 1 0 -1.461431 -2.145892 0.222326 23 1 0 -0.344360 -1.256900 1.272103 24 1 0 -2.068466 -1.300061 1.655865 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635888 0.8786638 0.8142847 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0044175655 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9902111584 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000106 0.000000019 0.000000274 2 8 -0.000000008 0.000000007 0.000000250 3 1 0.000000178 -0.000000034 -0.000000246 4 8 -0.000000120 -0.000000070 -0.000000085 5 6 0.000000070 -0.000000023 -0.000000370 6 1 -0.000000026 -0.000000025 -0.000000240 7 1 -0.000000088 0.000000033 -0.000000420 8 1 0.000000150 -0.000000006 -0.000000376 9 6 0.000000144 0.000000081 -0.000000423 10 1 -0.000000105 0.000000024 -0.000000420 11 1 -0.000000027 0.000000055 -0.000000249 12 1 0.000000155 0.000000000 -0.000000381 13 6 0.000000138 0.000000015 0.000000384 14 1 0.000000172 0.000000006 0.000000358 15 1 -0.000000030 -0.000000002 0.000000403 16 1 0.000000171 -0.000000015 0.000000348 17 6 -0.000000116 0.000000034 0.000000157 18 1 -0.000000205 -0.000000001 0.000000211 19 1 -0.000000076 -0.000000035 0.000000046 20 1 -0.000000025 0.000000026 0.000000182 21 6 -0.000000124 -0.000000036 0.000000175 22 1 -0.000000038 -0.000000054 0.000000210 23 1 -0.000000052 0.000000003 0.000000019 24 1 -0.000000242 -0.000000002 0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000423 RMS 0.000000185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000078 Search for a local minimum. Step number 39 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 38 39 DE= 3.64D-12 DEPred=-4.46D-12 R=-8.16D-01 Trust test=-8.16D-01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00148 0.00157 0.00205 0.00265 0.00317 Eigenvalues --- 0.00394 0.00457 0.01431 0.01945 0.02019 Eigenvalues --- 0.03616 0.04353 0.05106 0.05487 0.05612 Eigenvalues --- 0.05646 0.05709 0.05789 0.06098 0.06965 Eigenvalues --- 0.07704 0.07850 0.08083 0.08104 0.11445 Eigenvalues --- 0.12356 0.14008 0.15253 0.15587 0.15965 Eigenvalues --- 0.15987 0.16003 0.16027 0.16045 0.16097 Eigenvalues --- 0.16114 0.16177 0.16333 0.16444 0.16693 Eigenvalues --- 0.17184 0.18041 0.18821 0.26093 0.27068 Eigenvalues --- 0.29770 0.31038 0.31868 0.33979 0.34088 Eigenvalues --- 0.34223 0.34241 0.34509 0.34625 0.34661 Eigenvalues --- 0.34740 0.34751 0.34811 0.34979 0.35054 Eigenvalues --- 0.35235 0.36714 0.37207 0.44379 0.47889 Eigenvalues --- 0.50170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.61335358D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.30931 0.31731 0.24185 0.07954 0.05199 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 0.00000 0.00001 0.00001 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91458 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00000 0.00000 2.00961 A9 2.00962 0.00000 0.00000 0.00000 -0.00001 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 0.00000 0.00000 0.00000 3.08268 A42 3.10429 0.00000 0.00000 -0.00001 -0.00001 3.10428 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D3 -1.05784 0.00000 0.00000 0.00000 0.00000 -1.05785 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04176 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11479 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03127 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06857 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10106 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12237 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03243 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01966 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10960 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09038 0.00000 0.00000 0.00000 0.00000 1.09038 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 0.00000 0.00000 0.00000 -1.95687 D32 1.95688 0.00000 0.00000 0.00000 0.00000 1.95689 D33 0.75555 0.00000 0.00000 0.00000 0.00000 0.75556 D34 2.83947 0.00000 0.00000 0.00000 0.00000 2.83947 D35 -1.32583 0.00000 0.00000 0.00000 0.00000 -1.32583 D36 3.11938 0.00000 0.00000 -0.00001 -0.00001 3.11938 D37 -1.07988 0.00000 0.00000 -0.00001 -0.00001 -1.07989 D38 1.03800 0.00000 0.00000 -0.00001 -0.00001 1.03799 D39 -2.83947 0.00000 0.00000 0.00000 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00000 0.00000 -0.75556 D41 1.32583 0.00000 0.00000 0.00000 0.00000 1.32583 D42 1.07989 0.00000 0.00000 0.00001 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00001 0.00000 -3.11938 D44 -1.03800 0.00000 0.00000 0.00001 0.00000 -1.03799 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.541801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001873 -0.010155 2 8 0 0.631342 0.021378 -1.094250 3 1 0 -0.262252 0.017580 -0.726304 4 8 0 -1.952256 0.007795 0.109536 5 6 0 -2.710043 -1.161181 -0.087871 6 1 0 -2.036771 -2.007184 0.030337 7 1 0 -3.516981 -1.234258 0.648867 8 1 0 -3.144261 -1.185794 -1.093065 9 6 0 -2.702086 1.188394 -0.044261 10 1 0 -3.508605 1.239542 0.694781 11 1 0 -2.023119 2.024850 0.105178 12 1 0 -3.136000 1.253232 -1.047796 13 6 0 2.936448 0.005108 -0.639849 14 1 0 3.067439 0.899553 -1.248884 15 1 0 3.711150 -0.011772 0.127438 16 1 0 3.061432 -0.866983 -1.281681 17 6 0 1.341768 -1.270919 0.816404 18 1 0 2.063136 -1.334404 1.632637 19 1 0 0.339380 -1.278244 1.248989 20 1 0 1.453942 -2.151407 0.183380 21 6 0 1.350292 1.237015 0.862961 22 1 0 1.468528 2.139608 0.263039 23 1 0 0.347921 1.235092 1.295644 24 1 0 2.071969 1.265258 1.680898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949933 0.966390 0.000000 4 O 3.505618 2.850309 1.885427 0.000000 5 C 4.416913 3.684576 2.790834 1.407023 0.000000 6 H 4.110621 3.535335 2.796622 2.018304 1.087653 7 H 5.257433 4.671580 3.748527 2.069284 1.095113 8 H 4.962127 3.963893 3.144614 2.071661 1.095247 9 C 4.416926 3.684583 2.790838 1.407023 2.349993 10 H 5.257446 4.671586 3.748530 2.069284 2.648342 11 H 4.110647 3.535349 2.796631 2.018305 3.264955 12 H 4.962138 3.963898 3.144617 2.071661 2.632923 13 C 1.521573 2.349523 3.199892 4.945807 5.792043 14 H 2.155384 2.594161 3.483936 5.276161 6.242906 15 H 2.164246 3.313433 4.064193 5.663468 6.526808 16 H 2.155383 2.594157 3.483931 5.276153 5.900988 17 C 1.528916 2.413573 2.571587 3.603521 4.152942 18 H 2.176322 3.365129 3.577694 4.499411 5.076750 19 H 2.164101 2.695372 2.437808 2.864235 3.331648 20 H 2.160424 2.651416 2.911590 4.033583 4.288694 21 C 1.528916 2.413573 2.571592 3.603533 4.810586 22 H 2.160423 2.651417 2.911598 4.033603 5.336553 23 H 2.164100 2.695371 2.437811 2.864250 4.124001 24 H 2.176322 3.365129 3.577697 4.499420 5.646573 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264954 2.648343 2.632922 0.000000 10 H 3.626156 2.474240 3.035028 1.095113 0.000000 11 H 4.032752 3.626156 3.605688 1.087652 1.780734 12 H 3.605687 3.035031 2.439460 1.095247 1.782020 13 C 5.406605 6.696533 6.212783 5.792060 6.696549 14 H 6.011530 7.176990 6.554248 5.901014 6.865696 15 H 6.085204 7.349302 7.061489 6.526828 7.349322 16 H 5.386384 6.865670 6.216739 6.242910 7.176994 17 C 3.546056 4.861775 4.876246 4.810584 5.462905 18 H 4.453003 5.667057 5.879500 5.646578 6.208790 19 H 2.768133 3.903024 4.198752 4.123993 4.631780 20 H 3.497042 5.076211 4.868798 5.336540 6.032159 21 C 4.763432 5.462908 5.467819 4.152973 4.861807 22 H 5.434810 6.032175 5.845951 4.288737 5.076256 23 H 4.219018 4.631790 4.874624 3.331677 3.903057 24 H 5.505904 6.208787 6.396217 5.076780 5.667090 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406637 6.212797 0.000000 14 H 5.386423 6.216766 1.090006 0.000000 15 H 6.085242 7.061506 1.090495 1.771762 0.000000 16 H 6.011550 6.554248 1.090006 1.766851 1.771762 17 C 4.763444 5.467813 2.508371 3.457500 2.770216 18 H 5.505924 6.396216 2.778698 3.781845 2.594404 19 H 4.219021 4.874613 3.458246 4.292374 3.772356 20 H 5.434813 5.845932 2.743372 3.736725 3.110653 21 C 3.546099 4.876275 2.508371 2.742693 2.770219 22 H 3.497097 4.868842 2.743371 2.525898 3.110655 23 H 2.768169 4.198779 3.458246 3.739384 3.772358 24 H 4.453047 5.879529 2.778699 3.115818 2.594409 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115819 1.091164 0.000000 19 H 3.739385 1.091772 1.766826 0.000000 20 H 2.525901 1.090211 1.771710 1.772057 0.000000 21 C 3.457499 2.508381 2.777183 2.738154 3.457453 22 H 3.736722 3.457452 3.781285 3.732129 4.291779 23 H 4.292374 2.738156 3.107706 2.513784 3.732130 24 H 3.781847 2.777182 2.600125 3.107702 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772056 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630860 -0.000008 -1.094997 3 1 0 0.262555 -0.000008 -0.726596 4 8 0 1.952149 -0.000003 0.110130 5 6 0 2.706042 1.174999 -0.065170 6 1 0 2.029845 2.016373 0.068380 7 1 0 3.512403 1.237128 0.673202 8 1 0 3.140615 1.219736 -1.069516 9 6 0 2.706058 -1.174994 -0.065173 10 1 0 3.512422 -1.237112 0.673197 11 1 0 2.029874 -2.016378 0.068377 12 1 0 3.140629 -1.219723 -1.069520 13 6 0 -2.936206 0.000005 -0.641529 14 1 0 -3.063887 -0.883422 -1.267123 15 1 0 -3.711298 0.000014 0.125551 16 1 0 -3.063875 0.883430 -1.267130 17 6 0 -1.346515 1.254190 0.838953 18 1 0 -2.068453 1.300068 1.655861 19 1 0 -0.344347 1.256886 1.272103 20 1 0 -1.461405 2.145889 0.222321 21 6 0 -1.346529 -1.254191 0.838958 22 1 0 -1.461432 -2.145891 0.222330 23 1 0 -0.344360 -1.256898 1.272105 24 1 0 -2.068465 -1.300057 1.655868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635877 0.8786640 0.8142848 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0043893512 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9901829414 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000116 -0.000000084 0.000000055 2 8 0.000000634 -0.000000024 0.000000029 3 1 -0.000000102 0.000000078 0.000000157 4 8 0.000000025 0.000000128 -0.000000514 5 6 0.000000032 0.000000180 -0.000000171 6 1 -0.000000008 0.000000053 -0.000000203 7 1 -0.000000053 -0.000000006 -0.000000482 8 1 0.000000145 0.000000006 -0.000000424 9 6 -0.000000133 -0.000000269 -0.000000113 10 1 -0.000000023 0.000000010 -0.000000476 11 1 0.000000070 -0.000000078 -0.000000216 12 1 0.000000140 0.000000023 -0.000000422 13 6 -0.000000094 -0.000000046 0.000000293 14 1 0.000000140 0.000000016 0.000000318 15 1 0.000000017 0.000000023 0.000000484 16 1 0.000000202 -0.000000028 0.000000359 17 6 -0.000000094 -0.000000018 0.000000345 18 1 -0.000000205 -0.000000004 0.000000209 19 1 -0.000000156 0.000000023 -0.000000001 20 1 0.000000031 0.000000028 0.000000156 21 6 -0.000000092 -0.000000022 0.000000224 22 1 0.000000000 0.000000074 0.000000122 23 1 -0.000000199 -0.000000044 0.000000034 24 1 -0.000000160 -0.000000018 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000634 RMS 0.000000203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000071 Search for a local minimum. Step number 40 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 DE= -6.63D-11 DEPred=-2.54D-12 R= 2.61D+01 Trust test= 2.61D+01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00160 0.00203 0.00303 0.00333 0.00380 Eigenvalues --- 0.00464 0.00648 0.01520 0.01844 0.02380 Eigenvalues --- 0.02975 0.04062 0.04535 0.05418 0.05575 Eigenvalues --- 0.05629 0.05686 0.05769 0.05820 0.06595 Eigenvalues --- 0.07368 0.07745 0.08031 0.08099 0.08445 Eigenvalues --- 0.12506 0.14442 0.15227 0.15480 0.15946 Eigenvalues --- 0.15981 0.15999 0.16025 0.16053 0.16076 Eigenvalues --- 0.16141 0.16185 0.16224 0.16601 0.16684 Eigenvalues --- 0.17078 0.18233 0.20373 0.22867 0.27518 Eigenvalues --- 0.29743 0.31526 0.31979 0.33819 0.33994 Eigenvalues --- 0.34221 0.34230 0.34520 0.34647 0.34678 Eigenvalues --- 0.34724 0.34756 0.34811 0.35011 0.35065 Eigenvalues --- 0.35249 0.36144 0.38266 0.44270 0.45188 Eigenvalues --- 0.47222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.35903866D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20378 0.27515 0.21048 0.23942 0.07117 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 0.00000 0.00000 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91458 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00000 0.00000 2.00961 A9 2.00962 0.00000 0.00000 0.00000 0.00000 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 0.00000 0.00000 0.00000 3.08268 A42 3.10428 0.00000 0.00000 0.00000 0.00000 3.10429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D3 -1.05785 0.00000 0.00000 0.00000 0.00000 -1.05784 D4 1.04176 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11479 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03127 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06857 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10106 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12237 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03243 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01966 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10960 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09038 0.00000 0.00000 0.00000 0.00000 1.09039 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 0.00000 0.00000 0.00000 -1.95687 D32 1.95689 0.00000 0.00000 0.00000 0.00000 1.95689 D33 0.75556 0.00000 0.00000 0.00000 0.00000 0.75556 D34 2.83947 0.00000 0.00000 0.00000 0.00000 2.83947 D35 -1.32583 0.00000 0.00000 0.00000 0.00000 -1.32583 D36 3.11938 0.00000 0.00001 0.00000 0.00001 3.11938 D37 -1.07989 0.00000 0.00001 0.00000 0.00001 -1.07989 D38 1.03799 0.00000 0.00001 0.00000 0.00001 1.03799 D39 -2.83948 0.00000 0.00000 0.00000 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00000 0.00000 -0.75556 D41 1.32583 0.00000 0.00000 0.00000 0.00000 1.32583 D42 1.07989 0.00000 0.00000 0.00000 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D44 -1.03799 0.00000 0.00000 0.00000 0.00000 -1.03800 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.932771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001875 -0.010155 2 8 0 0.631342 0.021376 -1.094250 3 1 0 -0.262252 0.017580 -0.726302 4 8 0 -1.952256 0.007795 0.109534 5 6 0 -2.710044 -1.161179 -0.087872 6 1 0 -2.036774 -2.007183 0.030341 7 1 0 -3.516984 -1.234254 0.648864 8 1 0 -3.144259 -1.185795 -1.093067 9 6 0 -2.702087 1.188395 -0.044261 10 1 0 -3.508606 1.239540 0.694780 11 1 0 -2.023119 2.024850 0.105181 12 1 0 -3.135999 1.253235 -1.047796 13 6 0 2.936447 0.005109 -0.639850 14 1 0 3.067436 0.899553 -1.248886 15 1 0 3.711151 -0.011768 0.127437 16 1 0 3.061433 -0.866984 -1.281681 17 6 0 1.341770 -1.270920 0.816405 18 1 0 2.063137 -1.334403 1.632639 19 1 0 0.339381 -1.278247 1.248989 20 1 0 1.453947 -2.151409 0.183382 21 6 0 1.350291 1.237014 0.862961 22 1 0 1.468525 2.139607 0.263038 23 1 0 0.347920 1.235089 1.295645 24 1 0 2.071969 1.265258 1.680898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505619 2.850308 1.885426 0.000000 5 C 4.416913 3.684575 2.790834 1.407023 0.000000 6 H 4.110622 3.535335 2.796623 2.018304 1.087652 7 H 5.257435 4.671580 3.748526 2.069284 1.095113 8 H 4.962126 3.963890 3.144614 2.071661 1.095247 9 C 4.416927 3.684584 2.790839 1.407023 2.349992 10 H 5.257447 4.671587 3.748530 2.069284 2.648340 11 H 4.110648 3.535351 2.796632 2.018304 3.264953 12 H 4.962138 3.963899 3.144618 2.071661 2.632924 13 C 1.521573 2.349522 3.199891 4.945807 5.792044 14 H 2.155384 2.594159 3.483933 5.276158 6.242904 15 H 2.164246 3.313433 4.064192 5.663469 6.526810 16 H 2.155383 2.594158 3.483932 5.276154 5.900990 17 C 1.528916 2.413573 2.571587 3.603524 4.152945 18 H 2.176322 3.365129 3.577693 4.499414 5.076753 19 H 2.164100 2.695371 2.437807 2.864239 3.331650 20 H 2.160424 2.651417 2.911593 4.033588 4.288700 21 C 1.528916 2.413573 2.571588 3.603532 4.810585 22 H 2.160424 2.651417 2.911594 4.033600 5.336550 23 H 2.164100 2.695371 2.437808 2.864249 4.123999 24 H 2.176322 3.365129 3.577694 4.499421 5.646574 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648340 2.632924 0.000000 10 H 3.626152 2.474234 3.035028 1.095113 0.000000 11 H 4.032751 3.626152 3.605689 1.087652 1.780733 12 H 3.605689 3.035029 2.439464 1.095247 1.782020 13 C 5.406607 6.696535 6.212781 5.792060 6.696550 14 H 6.011530 7.176989 6.554244 5.901012 6.865695 15 H 6.085207 7.349305 7.061488 6.526828 7.349323 16 H 5.386387 6.865673 6.216738 6.242912 7.176996 17 C 3.546059 4.861780 4.876247 4.810588 5.462908 18 H 4.453006 5.667062 5.879501 5.646579 6.208791 19 H 2.768133 3.903029 4.198752 4.123996 4.631783 20 H 3.497049 5.076219 4.868802 5.336546 6.032164 21 C 4.763431 5.462908 5.467817 4.152972 4.861808 22 H 5.434808 6.032172 5.845947 4.288735 5.076255 23 H 4.219015 4.631789 4.874622 3.331677 3.903057 24 H 5.505904 6.208788 6.396216 5.076780 5.667091 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406637 6.212797 0.000000 14 H 5.386422 6.216762 1.090006 0.000000 15 H 6.085241 7.061506 1.090495 1.771762 0.000000 16 H 6.011553 6.554250 1.090006 1.766851 1.771762 17 C 4.763447 5.467816 2.508371 3.457500 2.770218 18 H 5.505924 6.396219 2.778699 3.781847 2.594407 19 H 4.219023 4.874616 3.458246 4.292374 3.772357 20 H 5.434818 5.845939 2.743371 3.736724 3.110653 21 C 3.546098 4.876274 2.508371 2.742693 2.770219 22 H 3.497095 4.868838 2.743371 2.525899 3.110654 23 H 2.768168 4.198778 3.458246 3.739384 3.772358 24 H 4.453046 5.879528 2.778699 3.115819 2.594408 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115820 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777182 2.738155 3.457453 22 H 3.736723 3.457453 3.781285 3.732130 4.291780 23 H 4.292374 2.738155 3.107704 2.513784 3.732130 24 H 3.781847 2.777182 2.600124 3.107704 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630860 -0.000006 -1.094996 3 1 0 0.262555 -0.000008 -0.726593 4 8 0 1.952149 -0.000003 0.110129 5 6 0 2.706042 1.174999 -0.065170 6 1 0 2.029846 2.016373 0.068384 7 1 0 3.512406 1.237125 0.673200 8 1 0 3.140612 1.219739 -1.069517 9 6 0 2.706059 -1.174993 -0.065172 10 1 0 3.512424 -1.237109 0.673198 11 1 0 2.029875 -2.016377 0.068381 12 1 0 3.140630 -1.219725 -1.069519 13 6 0 -2.936206 0.000003 -0.641530 14 1 0 -3.063884 -0.883423 -1.267126 15 1 0 -3.711299 0.000008 0.125549 16 1 0 -3.063876 0.883428 -1.267129 17 6 0 -1.346518 1.254190 0.838954 18 1 0 -2.068455 1.300065 1.655863 19 1 0 -0.344350 1.256888 1.272102 20 1 0 -1.461412 2.145889 0.222323 21 6 0 -1.346527 -1.254191 0.838957 22 1 0 -1.461428 -2.145891 0.222329 23 1 0 -0.344359 -1.256896 1.272106 24 1 0 -2.068465 -1.300059 1.655867 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635883 0.8786637 0.8142846 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0043945442 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9901881383 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 2 cycles NFock= 2 Conv=0.26D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000090 0.000000008 0.000000170 2 8 0.000000292 0.000000014 0.000000241 3 1 -0.000000086 -0.000000011 -0.000000197 4 8 -0.000000013 0.000000013 -0.000000212 5 6 0.000000023 0.000000030 -0.000000300 6 1 0.000000008 0.000000018 -0.000000277 7 1 -0.000000046 -0.000000018 -0.000000427 8 1 0.000000118 0.000000025 -0.000000379 9 6 0.000000025 -0.000000033 -0.000000305 10 1 -0.000000059 0.000000030 -0.000000428 11 1 0.000000006 0.000000000 -0.000000269 12 1 0.000000128 -0.000000010 -0.000000392 13 6 0.000000061 -0.000000011 0.000000398 14 1 0.000000176 0.000000001 0.000000366 15 1 -0.000000025 -0.000000020 0.000000424 16 1 0.000000168 -0.000000014 0.000000351 17 6 -0.000000092 0.000000010 0.000000222 18 1 -0.000000219 -0.000000012 0.000000185 19 1 -0.000000099 0.000000016 0.000000035 20 1 -0.000000034 0.000000014 0.000000177 21 6 -0.000000078 -0.000000036 0.000000209 22 1 0.000000000 -0.000000014 0.000000182 23 1 -0.000000115 0.000000011 0.000000018 24 1 -0.000000229 -0.000000012 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000428 RMS 0.000000181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000036 Search for a local minimum. Step number 41 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 35 36 38 41 DE= 8.87D-12 DEPred=-2.93D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00141 0.00197 0.00276 0.00338 0.00364 Eigenvalues --- 0.00390 0.00516 0.01319 0.01585 0.02021 Eigenvalues --- 0.02342 0.03952 0.05118 0.05354 0.05581 Eigenvalues --- 0.05616 0.05705 0.05778 0.05825 0.06702 Eigenvalues --- 0.07458 0.07715 0.07784 0.08111 0.08641 Eigenvalues --- 0.12033 0.12964 0.15181 0.15639 0.15953 Eigenvalues --- 0.15981 0.16015 0.16026 0.16034 0.16067 Eigenvalues --- 0.16134 0.16154 0.16243 0.16493 0.16729 Eigenvalues --- 0.17044 0.18274 0.18951 0.26251 0.27432 Eigenvalues --- 0.29961 0.31689 0.32409 0.33785 0.34008 Eigenvalues --- 0.34219 0.34252 0.34518 0.34650 0.34668 Eigenvalues --- 0.34733 0.34735 0.34810 0.35045 0.35066 Eigenvalues --- 0.35193 0.36791 0.38953 0.44346 0.46278 Eigenvalues --- 0.59837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-8.20441668D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.20142 0.25497 0.29241 0.11599 0.13521 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 0.00000 0.00000 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 0.00000 0.00000 2.00961 A9 2.00962 0.00000 0.00000 0.00000 0.00000 2.00962 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A33 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A34 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A35 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A36 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A37 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A38 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A39 1.89582 0.00000 0.00000 0.00000 0.00000 1.89582 A40 1.88619 0.00000 0.00000 0.00000 0.00000 1.88619 A41 3.08268 0.00000 0.00000 0.00000 0.00000 3.08268 A42 3.10429 0.00000 0.00000 0.00000 0.00000 3.10429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.05784 0.00000 0.00000 0.00000 0.00000 1.05784 D3 -1.05784 0.00000 0.00000 0.00000 0.00000 -1.05784 D4 1.04175 0.00000 0.00000 0.00000 0.00000 1.04175 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04175 0.00000 0.00000 0.00000 0.00000 -1.04175 D7 3.11478 0.00000 0.00000 0.00000 0.00000 3.11478 D8 -1.06856 0.00000 0.00000 0.00000 0.00000 -1.06856 D9 1.03128 0.00000 0.00000 0.00000 0.00000 1.03128 D10 -1.03128 0.00000 0.00000 0.00000 0.00000 -1.03128 D11 1.06856 0.00000 0.00000 0.00000 0.00000 1.06856 D12 -3.11478 0.00000 0.00000 0.00000 0.00000 -3.11478 D13 3.10107 0.00000 0.00000 0.00000 0.00000 3.10107 D14 -1.09039 0.00000 0.00000 0.00000 0.00000 -1.09039 D15 0.99955 0.00000 0.00000 0.00000 0.00000 0.99955 D16 1.06909 0.00000 0.00000 0.00000 0.00000 1.06909 D17 -3.12236 0.00000 0.00000 0.00000 0.00000 -3.12236 D18 -1.03242 0.00000 0.00000 0.00000 0.00000 -1.03242 D19 -1.07207 0.00000 0.00000 0.00000 0.00000 -1.07207 D20 1.01967 0.00000 0.00000 0.00000 0.00000 1.01967 D21 3.10961 0.00000 0.00000 0.00000 0.00000 3.10961 D22 -0.99955 0.00000 0.00000 0.00000 0.00000 -0.99955 D23 1.09039 0.00000 0.00000 0.00000 0.00000 1.09039 D24 -3.10107 0.00000 0.00000 0.00000 0.00000 -3.10107 D25 1.03242 0.00000 0.00000 0.00000 0.00000 1.03242 D26 3.12236 0.00000 0.00000 0.00000 0.00000 3.12236 D27 -1.06909 0.00000 0.00000 0.00000 0.00000 -1.06909 D28 -3.10961 0.00000 0.00000 0.00000 0.00000 -3.10961 D29 -1.01967 0.00000 0.00000 0.00000 0.00000 -1.01967 D30 1.07207 0.00000 0.00000 0.00000 0.00000 1.07207 D31 -1.95687 0.00000 0.00000 0.00000 0.00000 -1.95687 D32 1.95689 0.00000 0.00000 0.00000 0.00000 1.95689 D33 0.75556 0.00000 0.00000 0.00000 0.00000 0.75556 D34 2.83947 0.00000 0.00000 0.00000 0.00000 2.83947 D35 -1.32583 0.00000 0.00000 0.00000 0.00000 -1.32583 D36 3.11938 0.00000 0.00000 0.00000 0.00000 3.11938 D37 -1.07989 0.00000 0.00000 0.00000 0.00000 -1.07989 D38 1.03799 0.00000 0.00000 0.00000 0.00000 1.03799 D39 -2.83948 0.00000 0.00000 0.00000 0.00000 -2.83948 D40 -0.75556 0.00000 0.00000 0.00000 0.00000 -0.75556 D41 1.32583 0.00000 0.00000 0.00000 0.00000 1.32583 D42 1.07989 0.00000 0.00000 0.00000 0.00000 1.07989 D43 -3.11938 0.00000 0.00000 0.00000 0.00000 -3.11938 D44 -1.03800 0.00000 0.00000 0.00000 0.00000 -1.03799 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-6.631019D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5216 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5289 -DE/DX = 0.0 ! ! R4 R(1,21) 1.5289 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9664 -DE/DX = 0.0 ! ! R6 R(3,4) 1.8854 -DE/DX = 0.0 ! ! R7 R(4,5) 1.407 -DE/DX = 0.0 ! ! R8 R(4,9) 1.407 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0877 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0952 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0952 -DE/DX = 0.0 ! ! R15 R(13,14) 1.09 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(13,16) 1.09 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0912 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0918 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0902 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0902 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0918 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,13) 105.8643 -DE/DX = 0.0 ! ! A2 A(2,1,17) 109.6976 -DE/DX = 0.0 ! ! A3 A(2,1,21) 109.6976 -DE/DX = 0.0 ! ! A4 A(13,1,17) 110.6282 -DE/DX = 0.0 ! ! A5 A(13,1,21) 110.6282 -DE/DX = 0.0 ! ! A6 A(17,1,21) 110.2324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.9315 -DE/DX = 0.0 ! ! A8 A(3,4,5) 115.1423 -DE/DX = 0.0 ! ! A9 A(3,4,9) 115.1426 -DE/DX = 0.0 ! ! A10 A(5,4,9) 113.2512 -DE/DX = 0.0 ! ! A11 A(4,5,6) 107.3132 -DE/DX = 0.0 ! ! A12 A(4,5,7) 110.9715 -DE/DX = 0.0 ! ! A13 A(4,5,8) 111.159 -DE/DX = 0.0 ! ! A14 A(6,5,7) 109.3357 -DE/DX = 0.0 ! ! A15 A(6,5,8) 109.1279 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.8932 -DE/DX = 0.0 ! ! A17 A(4,9,10) 110.9715 -DE/DX = 0.0 ! ! A18 A(4,9,11) 107.3132 -DE/DX = 0.0 ! ! A19 A(4,9,12) 111.159 -DE/DX = 0.0 ! ! A20 A(10,9,11) 109.3357 -DE/DX = 0.0 ! ! A21 A(10,9,12) 108.8932 -DE/DX = 0.0 ! ! A22 A(11,9,12) 109.1279 -DE/DX = 0.0 ! ! A23 A(1,13,14) 110.145 -DE/DX = 0.0 ! ! A24 A(1,13,15) 110.8215 -DE/DX = 0.0 ! ! A25 A(1,13,16) 110.145 -DE/DX = 0.0 ! ! A26 A(14,13,15) 108.6912 -DE/DX = 0.0 ! ! A27 A(14,13,16) 108.2853 -DE/DX = 0.0 ! ! A28 A(15,13,16) 108.6912 -DE/DX = 0.0 ! ! A29 A(1,17,18) 111.2287 -DE/DX = 0.0 ! ! A30 A(1,17,19) 110.2186 -DE/DX = 0.0 ! ! A31 A(1,17,20) 110.0201 -DE/DX = 0.0 ! ! A32 A(18,17,19) 108.0709 -DE/DX = 0.0 ! ! A33 A(18,17,20) 108.6226 -DE/DX = 0.0 ! ! A34 A(19,17,20) 108.6093 -DE/DX = 0.0 ! ! A35 A(1,21,22) 110.0201 -DE/DX = 0.0 ! ! A36 A(1,21,23) 110.2186 -DE/DX = 0.0 ! ! A37 A(1,21,24) 111.2287 -DE/DX = 0.0 ! ! A38 A(22,21,23) 108.6093 -DE/DX = 0.0 ! ! A39 A(22,21,24) 108.6226 -DE/DX = 0.0 ! ! A40 A(23,21,24) 108.071 -DE/DX = 0.0 ! ! A41 L(2,3,4,17,-1) 176.6247 -DE/DX = 0.0 ! ! A42 L(2,3,4,17,-2) 177.8626 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.9999 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) 60.6098 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -60.6099 -DE/DX = 0.0 ! ! D4 D(2,1,13,14) 59.6881 -DE/DX = 0.0 ! ! D5 D(2,1,13,15) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,13,16) -59.688 -DE/DX = 0.0 ! ! D7 D(17,1,13,14) 178.4639 -DE/DX = 0.0 ! ! D8 D(17,1,13,15) -61.2241 -DE/DX = 0.0 ! ! D9 D(17,1,13,16) 59.0878 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) -59.0878 -DE/DX = 0.0 ! ! D11 D(21,1,13,15) 61.2242 -DE/DX = 0.0 ! ! D12 D(21,1,13,16) -178.4639 -DE/DX = 0.0 ! ! D13 D(2,1,17,18) 177.678 -DE/DX = 0.0 ! ! D14 D(2,1,17,19) -62.4745 -DE/DX = 0.0 ! ! D15 D(2,1,17,20) 57.2702 -DE/DX = 0.0 ! ! D16 D(13,1,17,18) 61.2543 -DE/DX = 0.0 ! ! D17 D(13,1,17,19) -178.8982 -DE/DX = 0.0 ! ! D18 D(13,1,17,20) -59.1536 -DE/DX = 0.0 ! ! D19 D(21,1,17,18) -61.4249 -DE/DX = 0.0 ! ! D20 D(21,1,17,19) 58.4226 -DE/DX = 0.0 ! ! D21 D(21,1,17,20) 178.1673 -DE/DX = 0.0 ! ! D22 D(2,1,21,22) -57.2702 -DE/DX = 0.0 ! ! D23 D(2,1,21,23) 62.4745 -DE/DX = 0.0 ! ! D24 D(2,1,21,24) -177.678 -DE/DX = 0.0 ! ! D25 D(13,1,21,22) 59.1536 -DE/DX = 0.0 ! ! D26 D(13,1,21,23) 178.8982 -DE/DX = 0.0 ! ! D27 D(13,1,21,24) -61.2542 -DE/DX = 0.0 ! ! D28 D(17,1,21,22) -178.1673 -DE/DX = 0.0 ! ! D29 D(17,1,21,23) -58.4226 -DE/DX = 0.0 ! ! D30 D(17,1,21,24) 61.4249 -DE/DX = 0.0 ! ! D31 D(1,2,4,5) -112.1203 -DE/DX = 0.0 ! ! D32 D(1,2,4,9) 112.1213 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 43.2902 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 162.6899 -DE/DX = 0.0 ! ! D35 D(3,4,5,8) -75.9645 -DE/DX = 0.0 ! ! D36 D(9,4,5,6) 178.7274 -DE/DX = 0.0 ! ! D37 D(9,4,5,7) -61.8729 -DE/DX = 0.0 ! ! D38 D(9,4,5,8) 59.4727 -DE/DX = 0.0 ! ! D39 D(3,4,9,10) -162.69 -DE/DX = 0.0 ! ! D40 D(3,4,9,11) -43.2904 -DE/DX = 0.0 ! ! D41 D(3,4,9,12) 75.9643 -DE/DX = 0.0 ! ! D42 D(5,4,9,10) 61.8729 -DE/DX = 0.0 ! ! D43 D(5,4,9,11) -178.7274 -DE/DX = 0.0 ! ! D44 D(5,4,9,12) -59.4727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001875 -0.010155 2 8 0 0.631342 0.021376 -1.094250 3 1 0 -0.262252 0.017580 -0.726302 4 8 0 -1.952256 0.007795 0.109534 5 6 0 -2.710044 -1.161179 -0.087872 6 1 0 -2.036774 -2.007183 0.030341 7 1 0 -3.516984 -1.234254 0.648864 8 1 0 -3.144259 -1.185795 -1.093067 9 6 0 -2.702087 1.188395 -0.044261 10 1 0 -3.508606 1.239540 0.694780 11 1 0 -2.023119 2.024850 0.105181 12 1 0 -3.135999 1.253235 -1.047796 13 6 0 2.936447 0.005109 -0.639850 14 1 0 3.067436 0.899553 -1.248886 15 1 0 3.711151 -0.011768 0.127437 16 1 0 3.061433 -0.866984 -1.281681 17 6 0 1.341770 -1.270920 0.816405 18 1 0 2.063137 -1.334403 1.632639 19 1 0 0.339381 -1.278247 1.248989 20 1 0 1.453947 -2.151409 0.183382 21 6 0 1.350291 1.237014 0.862961 22 1 0 1.468525 2.139607 0.263038 23 1 0 0.347920 1.235089 1.295645 24 1 0 2.071969 1.265258 1.680898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505619 2.850308 1.885426 0.000000 5 C 4.416913 3.684575 2.790834 1.407023 0.000000 6 H 4.110622 3.535335 2.796623 2.018304 1.087652 7 H 5.257435 4.671580 3.748526 2.069284 1.095113 8 H 4.962126 3.963890 3.144614 2.071661 1.095247 9 C 4.416927 3.684584 2.790839 1.407023 2.349992 10 H 5.257447 4.671587 3.748530 2.069284 2.648340 11 H 4.110648 3.535351 2.796632 2.018304 3.264953 12 H 4.962138 3.963899 3.144618 2.071661 2.632924 13 C 1.521573 2.349522 3.199891 4.945807 5.792044 14 H 2.155384 2.594159 3.483933 5.276158 6.242904 15 H 2.164246 3.313433 4.064192 5.663469 6.526810 16 H 2.155383 2.594158 3.483932 5.276154 5.900990 17 C 1.528916 2.413573 2.571587 3.603524 4.152945 18 H 2.176322 3.365129 3.577693 4.499414 5.076753 19 H 2.164100 2.695371 2.437807 2.864239 3.331650 20 H 2.160424 2.651417 2.911593 4.033588 4.288700 21 C 1.528916 2.413573 2.571588 3.603532 4.810585 22 H 2.160424 2.651417 2.911594 4.033600 5.336550 23 H 2.164100 2.695371 2.437808 2.864249 4.123999 24 H 2.176322 3.365129 3.577694 4.499421 5.646574 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648340 2.632924 0.000000 10 H 3.626152 2.474234 3.035028 1.095113 0.000000 11 H 4.032751 3.626152 3.605689 1.087652 1.780733 12 H 3.605689 3.035029 2.439464 1.095247 1.782020 13 C 5.406607 6.696535 6.212781 5.792060 6.696550 14 H 6.011530 7.176989 6.554244 5.901012 6.865695 15 H 6.085207 7.349305 7.061488 6.526828 7.349323 16 H 5.386387 6.865673 6.216738 6.242912 7.176996 17 C 3.546059 4.861780 4.876247 4.810588 5.462908 18 H 4.453006 5.667062 5.879501 5.646579 6.208791 19 H 2.768133 3.903029 4.198752 4.123996 4.631783 20 H 3.497049 5.076219 4.868802 5.336546 6.032164 21 C 4.763431 5.462908 5.467817 4.152972 4.861808 22 H 5.434808 6.032172 5.845947 4.288735 5.076255 23 H 4.219015 4.631789 4.874622 3.331677 3.903057 24 H 5.505904 6.208788 6.396216 5.076780 5.667091 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406637 6.212797 0.000000 14 H 5.386422 6.216762 1.090006 0.000000 15 H 6.085241 7.061506 1.090495 1.771762 0.000000 16 H 6.011553 6.554250 1.090006 1.766851 1.771762 17 C 4.763447 5.467816 2.508371 3.457500 2.770218 18 H 5.505924 6.396219 2.778699 3.781847 2.594407 19 H 4.219023 4.874616 3.458246 4.292374 3.772357 20 H 5.434818 5.845939 2.743371 3.736724 3.110653 21 C 3.546098 4.876274 2.508371 2.742693 2.770219 22 H 3.497095 4.868838 2.743371 2.525899 3.110654 23 H 2.768168 4.198778 3.458246 3.739384 3.772358 24 H 4.453046 5.879528 2.778699 3.115819 2.594408 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115820 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777182 2.738155 3.457453 22 H 3.736723 3.457453 3.781285 3.732130 4.291780 23 H 4.292374 2.738155 3.107704 2.513784 3.732130 24 H 3.781847 2.777182 2.600124 3.107704 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630860 -0.000006 -1.094996 3 1 0 0.262555 -0.000008 -0.726593 4 8 0 1.952149 -0.000003 0.110129 5 6 0 2.706042 1.174999 -0.065170 6 1 0 2.029846 2.016373 0.068384 7 1 0 3.512406 1.237125 0.673200 8 1 0 3.140612 1.219739 -1.069517 9 6 0 2.706059 -1.174993 -0.065172 10 1 0 3.512424 -1.237109 0.673198 11 1 0 2.029875 -2.016377 0.068381 12 1 0 3.140630 -1.219725 -1.069519 13 6 0 -2.936206 0.000003 -0.641530 14 1 0 -3.063884 -0.883423 -1.267126 15 1 0 -3.711299 0.000008 0.125549 16 1 0 -3.063876 0.883428 -1.267129 17 6 0 -1.346518 1.254190 0.838954 18 1 0 -2.068455 1.300065 1.655863 19 1 0 -0.344350 1.256888 1.272102 20 1 0 -1.461412 2.145889 0.222323 21 6 0 -1.346527 -1.254191 0.838957 22 1 0 -1.461428 -2.145891 0.222329 23 1 0 -0.344359 -1.256896 1.272106 24 1 0 -2.068465 -1.300059 1.655867 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635883 0.8786637 0.8142846 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28083 -19.21875 -10.33804 -10.33804 -10.32755 Alpha occ. eigenvalues -- -10.25993 -10.25992 -10.25623 -1.16239 -1.10025 Alpha occ. eigenvalues -- -0.87536 -0.83858 -0.77724 -0.77715 -0.75006 Alpha occ. eigenvalues -- -0.64830 -0.58562 -0.58338 -0.58053 -0.56103 Alpha occ. eigenvalues -- -0.52746 -0.52530 -0.49615 -0.48621 -0.47891 Alpha occ. eigenvalues -- -0.46966 -0.45376 -0.43771 -0.42867 -0.42415 Alpha occ. eigenvalues -- -0.41758 -0.38207 -0.36446 -0.33580 Alpha virt. eigenvalues -- 0.02809 0.03876 0.03931 0.04165 0.05141 Alpha virt. eigenvalues -- 0.05191 0.05341 0.05845 0.06387 0.07223 Alpha virt. eigenvalues -- 0.07383 0.07509 0.08087 0.08259 0.09105 Alpha virt. eigenvalues -- 0.10091 0.11247 0.11734 0.12015 0.12353 Alpha virt. eigenvalues -- 0.12431 0.12863 0.13150 0.13817 0.13840 Alpha virt. eigenvalues -- 0.13989 0.14313 0.14555 0.14969 0.15260 Alpha virt. eigenvalues -- 0.16537 0.16771 0.16783 0.17233 0.17565 Alpha virt. eigenvalues -- 0.17608 0.18767 0.19068 0.19319 0.20158 Alpha virt. eigenvalues -- 0.20286 0.20546 0.21618 0.21703 0.22528 Alpha virt. eigenvalues -- 0.23128 0.24150 0.24807 0.25331 0.25404 Alpha virt. eigenvalues -- 0.26159 0.26794 0.27671 0.28096 0.28303 Alpha virt. eigenvalues -- 0.28944 0.29503 0.29781 0.30137 0.30788 Alpha virt. eigenvalues -- 0.30930 0.32009 0.32390 0.32734 0.33048 Alpha virt. eigenvalues -- 0.33407 0.34074 0.34470 0.34687 0.34759 Alpha virt. eigenvalues -- 0.34908 0.35272 0.35577 0.35948 0.36289 Alpha virt. eigenvalues -- 0.36780 0.37486 0.37545 0.37613 0.37988 Alpha virt. eigenvalues -- 0.38766 0.39295 0.39506 0.39987 0.40122 Alpha virt. eigenvalues -- 0.40243 0.41055 0.41183 0.41510 0.41950 Alpha virt. eigenvalues -- 0.42327 0.42563 0.43010 0.43434 0.43800 Alpha virt. eigenvalues -- 0.44055 0.44319 0.44981 0.45128 0.45334 Alpha virt. eigenvalues -- 0.45666 0.46197 0.46626 0.46959 0.47966 Alpha virt. eigenvalues -- 0.48160 0.48497 0.48753 0.48956 0.49268 Alpha virt. eigenvalues -- 0.50962 0.51546 0.51572 0.52301 0.52548 Alpha virt. eigenvalues -- 0.53111 0.53179 0.53709 0.54508 0.55264 Alpha virt. eigenvalues -- 0.55870 0.56160 0.56813 0.56978 0.57554 Alpha virt. eigenvalues -- 0.57885 0.58137 0.58574 0.59047 0.59495 Alpha virt. eigenvalues -- 0.60115 0.60914 0.62276 0.62650 0.63715 Alpha virt. eigenvalues -- 0.64216 0.64523 0.64555 0.65050 0.65567 Alpha virt. eigenvalues -- 0.65653 0.66110 0.66935 0.69008 0.69185 Alpha virt. eigenvalues -- 0.70383 0.70525 0.70854 0.72643 0.72782 Alpha virt. eigenvalues -- 0.72975 0.74082 0.74207 0.74860 0.74893 Alpha virt. eigenvalues -- 0.75429 0.75803 0.75922 0.76557 0.77068 Alpha virt. eigenvalues -- 0.78181 0.78725 0.79497 0.79933 0.80091 Alpha virt. eigenvalues -- 0.80477 0.80804 0.81877 0.82381 0.83015 Alpha virt. eigenvalues -- 0.83162 0.84235 0.84325 0.84556 0.85102 Alpha virt. eigenvalues -- 0.85752 0.86544 0.86742 0.87896 0.88222 Alpha virt. eigenvalues -- 0.88495 0.88519 0.89673 0.90115 0.91309 Alpha virt. eigenvalues -- 0.91913 0.92277 0.92581 0.92952 0.94027 Alpha virt. eigenvalues -- 0.94056 0.94570 0.95254 0.95481 0.96563 Alpha virt. eigenvalues -- 0.97084 0.97163 0.97614 0.98489 0.99553 Alpha virt. eigenvalues -- 0.99564 1.00778 1.01257 1.01411 1.01640 Alpha virt. eigenvalues -- 1.02207 1.03070 1.03166 1.03658 1.04428 Alpha virt. eigenvalues -- 1.05733 1.06062 1.07356 1.07452 1.08273 Alpha virt. eigenvalues -- 1.08496 1.08526 1.10007 1.10402 1.10482 Alpha virt. eigenvalues -- 1.11481 1.11977 1.12727 1.12997 1.13826 Alpha virt. eigenvalues -- 1.14511 1.14802 1.14994 1.16341 1.16387 Alpha virt. eigenvalues -- 1.16973 1.17821 1.18503 1.19355 1.20148 Alpha virt. eigenvalues -- 1.20149 1.20255 1.21398 1.22036 1.22716 Alpha virt. eigenvalues -- 1.23428 1.23650 1.24278 1.25146 1.26092 Alpha virt. eigenvalues -- 1.27298 1.27395 1.28953 1.29110 1.29649 Alpha virt. eigenvalues -- 1.29956 1.30752 1.30773 1.32482 1.32845 Alpha virt. eigenvalues -- 1.33738 1.34972 1.36203 1.36686 1.37517 Alpha virt. eigenvalues -- 1.37608 1.38199 1.39068 1.39648 1.39945 Alpha virt. eigenvalues -- 1.40893 1.41487 1.42772 1.42975 1.43196 Alpha virt. eigenvalues -- 1.43865 1.44430 1.44925 1.45834 1.46485 Alpha virt. eigenvalues -- 1.48028 1.48852 1.49122 1.49630 1.50019 Alpha virt. eigenvalues -- 1.50645 1.51336 1.51991 1.52869 1.53574 Alpha virt. eigenvalues -- 1.53954 1.54559 1.55036 1.56076 1.56564 Alpha virt. eigenvalues -- 1.56782 1.57726 1.57881 1.58345 1.58740 Alpha virt. eigenvalues -- 1.58886 1.59537 1.60743 1.60789 1.61662 Alpha virt. eigenvalues -- 1.62251 1.62843 1.63410 1.63805 1.65653 Alpha virt. eigenvalues -- 1.65676 1.65745 1.65922 1.66414 1.67348 Alpha virt. eigenvalues -- 1.67604 1.68060 1.68366 1.68739 1.70117 Alpha virt. eigenvalues -- 1.70485 1.71058 1.71460 1.71760 1.72942 Alpha virt. eigenvalues -- 1.75515 1.75846 1.78026 1.78057 1.78176 Alpha virt. eigenvalues -- 1.79961 1.80217 1.80573 1.81205 1.81367 Alpha virt. eigenvalues -- 1.81578 1.82369 1.82887 1.83196 1.84373 Alpha virt. eigenvalues -- 1.85569 1.86372 1.87051 1.87153 1.88029 Alpha virt. eigenvalues -- 1.89231 1.90463 1.92666 1.93065 1.94024 Alpha virt. eigenvalues -- 1.95221 1.96804 1.96843 1.98688 1.99028 Alpha virt. eigenvalues -- 2.00181 2.00552 2.00553 2.03149 2.03208 Alpha virt. eigenvalues -- 2.03614 2.05064 2.06760 2.06847 2.07931 Alpha virt. eigenvalues -- 2.08514 2.08857 2.09677 2.10278 2.10711 Alpha virt. eigenvalues -- 2.12022 2.13813 2.14114 2.14901 2.15842 Alpha virt. eigenvalues -- 2.16966 2.17250 2.18927 2.19608 2.20484 Alpha virt. eigenvalues -- 2.20687 2.21093 2.22356 2.23342 2.25135 Alpha virt. eigenvalues -- 2.25386 2.27723 2.28305 2.30242 2.31741 Alpha virt. eigenvalues -- 2.32663 2.32698 2.34350 2.34606 2.36259 Alpha virt. eigenvalues -- 2.38186 2.41282 2.41605 2.45094 2.45447 Alpha virt. eigenvalues -- 2.46646 2.48194 2.48615 2.51485 2.55932 Alpha virt. eigenvalues -- 2.57099 2.58836 2.59655 2.62181 2.62402 Alpha virt. eigenvalues -- 2.67204 2.69544 2.70597 2.71406 2.72793 Alpha virt. eigenvalues -- 2.75355 2.75766 2.79562 2.79789 2.84494 Alpha virt. eigenvalues -- 2.86973 2.87829 2.90272 2.92235 2.95075 Alpha virt. eigenvalues -- 2.96996 2.99110 3.02614 3.06266 3.06348 Alpha virt. eigenvalues -- 3.06933 3.08754 3.09136 3.11812 3.14074 Alpha virt. eigenvalues -- 3.15823 3.16621 3.18486 3.22209 3.23633 Alpha virt. eigenvalues -- 3.25767 3.27120 3.27360 3.28924 3.31819 Alpha virt. eigenvalues -- 3.32026 3.32453 3.33039 3.36316 3.37381 Alpha virt. eigenvalues -- 3.38636 3.39691 3.40895 3.41347 3.43036 Alpha virt. eigenvalues -- 3.45301 3.45592 3.46292 3.47678 3.47987 Alpha virt. eigenvalues -- 3.49662 3.50920 3.53147 3.53279 3.53414 Alpha virt. eigenvalues -- 3.54953 3.56203 3.56216 3.56589 3.57731 Alpha virt. eigenvalues -- 3.58291 3.58650 3.59950 3.60791 3.61177 Alpha virt. eigenvalues -- 3.62835 3.63218 3.63241 3.64267 3.65630 Alpha virt. eigenvalues -- 3.66824 3.68817 3.68856 3.70320 3.71026 Alpha virt. eigenvalues -- 3.72532 3.73033 3.73296 3.76032 3.76071 Alpha virt. eigenvalues -- 3.77189 3.79184 3.79544 3.79868 3.80830 Alpha virt. eigenvalues -- 3.81553 3.82629 3.82897 3.85523 3.86851 Alpha virt. eigenvalues -- 3.87341 3.89175 3.89977 3.90883 3.91827 Alpha virt. eigenvalues -- 3.91962 3.92914 3.95987 3.96697 3.97808 Alpha virt. eigenvalues -- 3.98278 3.98954 3.99751 3.99779 4.01194 Alpha virt. eigenvalues -- 4.01386 4.03092 4.04859 4.04903 4.06589 Alpha virt. eigenvalues -- 4.06736 4.07601 4.08035 4.08786 4.10167 Alpha virt. eigenvalues -- 4.11551 4.12485 4.13836 4.15930 4.16477 Alpha virt. eigenvalues -- 4.18789 4.19062 4.20164 4.20354 4.20546 Alpha virt. eigenvalues -- 4.21195 4.25259 4.26891 4.27966 4.29563 Alpha virt. eigenvalues -- 4.30002 4.30937 4.35628 4.36594 4.37140 Alpha virt. eigenvalues -- 4.38461 4.38552 4.41774 4.42281 4.42696 Alpha virt. eigenvalues -- 4.44586 4.45239 4.46861 4.47803 4.49415 Alpha virt. eigenvalues -- 4.50618 4.51942 4.52815 4.53587 4.55435 Alpha virt. eigenvalues -- 4.56070 4.58053 4.58965 4.59431 4.60790 Alpha virt. eigenvalues -- 4.60867 4.61542 4.65219 4.66015 4.66685 Alpha virt. eigenvalues -- 4.67593 4.67860 4.69220 4.69827 4.73428 Alpha virt. eigenvalues -- 4.75517 4.75915 4.76479 4.76993 4.78538 Alpha virt. eigenvalues -- 4.80019 4.81322 4.84188 4.84303 4.84964 Alpha virt. eigenvalues -- 4.85345 4.85397 4.87562 4.88921 4.91166 Alpha virt. eigenvalues -- 4.91461 4.92858 4.95814 4.97755 4.99594 Alpha virt. eigenvalues -- 5.00896 5.01836 5.02559 5.07247 5.07299 Alpha virt. eigenvalues -- 5.09520 5.09789 5.10652 5.13314 5.13734 Alpha virt. eigenvalues -- 5.14424 5.15444 5.15914 5.16674 5.17481 Alpha virt. eigenvalues -- 5.19626 5.20962 5.23218 5.23853 5.24775 Alpha virt. eigenvalues -- 5.25340 5.28268 5.29556 5.31881 5.32522 Alpha virt. eigenvalues -- 5.34402 5.35677 5.36208 5.36321 5.36860 Alpha virt. eigenvalues -- 5.38703 5.41525 5.41581 5.42448 5.47709 Alpha virt. eigenvalues -- 5.47792 5.50700 5.51010 5.52627 5.55514 Alpha virt. eigenvalues -- 5.56975 5.58399 5.61518 5.65380 5.65478 Alpha virt. eigenvalues -- 5.67099 5.68216 5.69760 5.73632 5.82003 Alpha virt. eigenvalues -- 5.83140 5.83260 5.84258 5.85339 5.87409 Alpha virt. eigenvalues -- 5.88258 5.90992 5.92458 5.93537 5.94978 Alpha virt. eigenvalues -- 5.99789 6.01849 6.03867 6.05798 6.09205 Alpha virt. eigenvalues -- 6.11514 6.12951 6.17587 6.25226 6.42346 Alpha virt. eigenvalues -- 6.45285 6.45428 6.54820 6.56848 6.57944 Alpha virt. eigenvalues -- 6.59576 6.64954 6.67360 6.70521 6.71632 Alpha virt. eigenvalues -- 6.74241 6.76598 6.79128 6.85291 6.86273 Alpha virt. eigenvalues -- 6.92206 7.00458 7.10275 7.11316 7.15761 Alpha virt. eigenvalues -- 7.21845 7.28176 7.31322 7.35908 7.43887 Alpha virt. eigenvalues -- 7.44688 7.46994 7.53488 7.63842 7.77722 Alpha virt. eigenvalues -- 7.89680 8.02783 8.03547 8.49893 15.31303 Alpha virt. eigenvalues -- 17.09772 17.40310 17.54450 17.64319 17.77219 Alpha virt. eigenvalues -- 18.22681 19.28904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228372 -0.551258 0.079386 0.002179 0.004358 0.007890 2 O -0.551258 9.667979 -0.213797 -0.093236 0.009546 -0.002807 3 H 0.079386 -0.213797 0.744954 -0.049566 -0.005873 0.002885 4 O 0.002179 -0.093236 -0.049566 8.128761 0.155394 0.003213 5 C 0.004358 0.009546 -0.005873 0.155394 5.496974 0.333360 6 H 0.007890 -0.002807 0.002885 0.003213 0.333360 0.311459 7 H -0.002332 0.003271 0.001806 -0.031885 0.393751 0.001811 8 H -0.000034 -0.003239 -0.003956 0.003876 0.378465 0.002255 9 C 0.004358 0.009546 -0.005873 0.155395 0.034330 -0.008403 10 H -0.002332 0.003271 0.001806 -0.031886 0.008489 0.000022 11 H 0.007890 -0.002808 0.002885 0.003213 -0.008403 -0.004371 12 H -0.000034 -0.003239 -0.003956 0.003876 0.004763 0.000395 13 C -0.612398 -0.008134 -0.015914 0.003959 -0.000102 0.000855 14 H -0.061124 0.013280 -0.004792 0.001296 -0.000126 -0.000103 15 H -0.071377 0.002420 -0.000636 -0.000387 0.000150 0.000117 16 H -0.061124 0.013280 -0.004792 0.001296 0.000187 0.000211 17 C -0.070117 0.105461 0.020087 -0.023984 -0.007197 0.003942 18 H 0.012747 -0.000276 -0.003824 -0.000946 -0.001709 0.000377 19 H -0.051493 0.014494 -0.008786 0.008087 0.003758 -0.007699 20 H -0.001793 -0.007069 0.016911 -0.008032 -0.000349 0.001603 21 C -0.070123 0.105464 0.020087 -0.023984 -0.004763 -0.000261 22 H -0.001792 -0.007069 0.016911 -0.008032 -0.000476 0.000071 23 H -0.051493 0.014494 -0.008785 0.008087 0.003249 0.002488 24 H 0.012747 -0.000276 -0.003824 -0.000946 -0.000153 -0.000285 7 8 9 10 11 12 1 C -0.002332 -0.000034 0.004358 -0.002332 0.007890 -0.000034 2 O 0.003271 -0.003239 0.009546 0.003271 -0.002808 -0.003239 3 H 0.001806 -0.003956 -0.005873 0.001806 0.002885 -0.003956 4 O -0.031885 0.003876 0.155395 -0.031886 0.003213 0.003876 5 C 0.393751 0.378465 0.034330 0.008489 -0.008403 0.004763 6 H 0.001811 0.002255 -0.008403 0.000022 -0.004371 0.000395 7 H 0.340810 0.006599 0.008489 0.006097 0.000022 -0.001819 8 H 0.006599 0.327145 0.004763 -0.001819 0.000395 0.005619 9 C 0.008489 0.004763 5.496971 0.393751 0.333362 0.378465 10 H 0.006097 -0.001819 0.393751 0.340811 0.001811 0.006599 11 H 0.000022 0.000395 0.333362 0.001811 0.311460 0.002255 12 H -0.001819 0.005619 0.378465 0.006599 0.002255 0.327145 13 C 0.000017 -0.000318 -0.000102 0.000017 0.000854 -0.000318 14 H -0.000009 0.000023 0.000187 0.000002 0.000211 -0.000020 15 H 0.000021 -0.000051 0.000150 0.000021 0.000117 -0.000051 16 H 0.000002 -0.000020 -0.000126 -0.000009 -0.000103 0.000023 17 C 0.000310 -0.000490 -0.004763 0.000352 -0.000261 0.000515 18 H 0.000088 -0.000080 -0.000153 0.000046 -0.000285 0.000042 19 H -0.000873 0.000850 0.003249 -0.000433 0.002488 0.000258 20 H -0.000115 -0.000153 -0.000476 -0.000004 0.000071 -0.000021 21 C 0.000352 0.000515 -0.007197 0.000310 0.003942 -0.000490 22 H -0.000004 -0.000021 -0.000349 -0.000115 0.001603 -0.000153 23 H -0.000433 0.000258 0.003758 -0.000873 -0.007698 0.000850 24 H 0.000046 0.000042 -0.001709 0.000088 0.000377 -0.000080 13 14 15 16 17 18 1 C -0.612398 -0.061124 -0.071377 -0.061124 -0.070117 0.012747 2 O -0.008134 0.013280 0.002420 0.013280 0.105461 -0.000276 3 H -0.015914 -0.004792 -0.000636 -0.004792 0.020087 -0.003824 4 O 0.003959 0.001296 -0.000387 0.001296 -0.023984 -0.000946 5 C -0.000102 -0.000126 0.000150 0.000187 -0.007197 -0.001709 6 H 0.000855 -0.000103 0.000117 0.000211 0.003942 0.000377 7 H 0.000017 -0.000009 0.000021 0.000002 0.000310 0.000088 8 H -0.000318 0.000023 -0.000051 -0.000020 -0.000490 -0.000080 9 C -0.000102 0.000187 0.000150 -0.000126 -0.004763 -0.000153 10 H 0.000017 0.000002 0.000021 -0.000009 0.000352 0.000046 11 H 0.000854 0.000211 0.000117 -0.000103 -0.000261 -0.000285 12 H -0.000318 -0.000020 -0.000051 0.000023 0.000515 0.000042 13 C 6.911335 0.448275 0.438565 0.448275 -0.053145 -0.005739 14 H 0.448275 0.353779 0.011708 0.015206 0.005076 0.000391 15 H 0.438565 0.011708 0.340180 0.011708 -0.009422 -0.001647 16 H 0.448275 0.015206 0.011708 0.353779 -0.030032 -0.002052 17 C -0.053145 0.005076 -0.009422 -0.030032 6.391490 0.406323 18 H -0.005739 0.000391 -0.001647 -0.002052 0.406323 0.431108 19 H 0.023378 0.002927 0.002348 -0.000579 0.299700 -0.038569 20 H -0.064370 -0.005140 -0.005619 -0.016300 0.459383 -0.013477 21 C -0.053144 -0.030032 -0.009422 0.005077 -0.054593 0.012388 22 H -0.064369 -0.016300 -0.005619 -0.005140 0.005679 0.002833 23 H 0.023379 -0.000579 0.002348 0.002927 -0.056668 -0.001474 24 H -0.005740 -0.002052 -0.001647 0.000391 0.012387 -0.013655 19 20 21 22 23 24 1 C -0.051493 -0.001793 -0.070123 -0.001792 -0.051493 0.012747 2 O 0.014494 -0.007069 0.105464 -0.007069 0.014494 -0.000276 3 H -0.008786 0.016911 0.020087 0.016911 -0.008785 -0.003824 4 O 0.008087 -0.008032 -0.023984 -0.008032 0.008087 -0.000946 5 C 0.003758 -0.000349 -0.004763 -0.000476 0.003249 -0.000153 6 H -0.007699 0.001603 -0.000261 0.000071 0.002488 -0.000285 7 H -0.000873 -0.000115 0.000352 -0.000004 -0.000433 0.000046 8 H 0.000850 -0.000153 0.000515 -0.000021 0.000258 0.000042 9 C 0.003249 -0.000476 -0.007197 -0.000349 0.003758 -0.001709 10 H -0.000433 -0.000004 0.000310 -0.000115 -0.000873 0.000088 11 H 0.002488 0.000071 0.003942 0.001603 -0.007698 0.000377 12 H 0.000258 -0.000021 -0.000490 -0.000153 0.000850 -0.000080 13 C 0.023378 -0.064370 -0.053144 -0.064369 0.023379 -0.005740 14 H 0.002927 -0.005140 -0.030032 -0.016300 -0.000579 -0.002052 15 H 0.002348 -0.005619 -0.009422 -0.005619 0.002348 -0.001647 16 H -0.000579 -0.016300 0.005077 -0.005140 0.002927 0.000391 17 C 0.299700 0.459383 -0.054593 0.005679 -0.056668 0.012387 18 H -0.038569 -0.013477 0.012388 0.002833 -0.001474 -0.013655 19 H 0.411118 -0.005486 -0.056671 -0.003675 -0.015745 -0.001474 20 H -0.005486 0.392818 0.005679 0.004456 -0.003675 0.002833 21 C -0.056671 0.005679 6.391494 0.459383 0.299700 0.406325 22 H -0.003675 0.004456 0.459383 0.392816 -0.005487 -0.013475 23 H -0.015745 -0.003675 0.299700 -0.005487 0.411111 -0.038565 24 H -0.001474 0.002833 0.406325 -0.013475 -0.038565 0.431100 Mulliken charges: 1 1 C 2.248897 2 O -1.069299 3 H 0.426654 4 O -0.205748 5 C -0.797624 6 H 0.350977 7 H 0.273980 8 H 0.279377 9 C -0.797622 10 H 0.273981 11 H 0.350974 12 H 0.279378 13 C -1.415118 14 H 0.267917 15 H 0.296025 16 H 0.267917 17 C -1.400032 18 H 0.217545 19 H 0.418827 20 H 0.248327 21 C -1.400035 22 H 0.248326 23 H 0.418828 24 H 0.217547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.248897 2 O -0.642645 4 O -0.205748 5 C 0.106711 9 C 0.106710 13 C -0.583258 17 C -0.515333 21 C -0.515334 Electronic spatial extent (au): = 1581.7410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5775 Y= 0.0000 Z= 1.3293 Tot= 2.9001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0109 YY= -51.0261 ZZ= -56.6220 XY= 0.0000 XZ= -2.2887 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8755 YY= -0.1398 ZZ= -5.7357 XY= 0.0000 XZ= -2.2887 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.0820 YYY= -0.0001 ZZZ= -0.0638 XYY= 9.6262 XXY= -0.0001 XXZ= -0.4064 XZZ= 6.0964 YZZ= 0.0000 YYZ= -3.0081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1484.7440 YYYY= -377.1400 ZZZZ= -236.1297 XXXY= -0.0002 XXXZ= -2.3510 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -4.5471 ZZZY= 0.0000 XXYY= -307.1333 XXZZ= -283.0178 YYZZ= -104.6215 XXYZ= 0.0001 YYXZ= 5.4185 ZZXY= 0.0000 N-N= 4.219901881383D+02 E-N=-1.750545036701D+03 KE= 3.863272941907D+02 1\1\GINC-NODE342\FOpt\RwB97XD\Aug-CC-pVTZ\C6H16O2\ROOT\26-Jan-2016\0\\ # opt=verytight freq rwb97xd/aug-cc-pvtz geom=connectivity int=ultrafi ne output=wfn\\Title Card Required\\0,1\C,1.5513053982,-0.0018746066,- 0.0101554491\O,0.6313422627,0.0213756788,-1.0942495036\H,-0.2622516793 ,0.0175800776,-0.7263016024\O,-1.9522559704,0.0077954015,0.1095337569\ C,-2.7100437396,-1.1611794931,-0.0878718127\H,-2.0367737901,-2.0071825 995,0.030340698\H,-3.5169839313,-1.2342536111,0.6488637457\H,-3.144259 1123,-1.1857948382,-1.0930670617\C,-2.7020866978,1.1883946631,-0.04426 07574\H,-3.5086064843,1.2395404067,0.6947801986\H,-2.0231191855,2.0248 503866,0.1051807799\H,-3.135998871,1.2532346735,-1.0477957088\C,2.9364 474237,0.0051086957,-0.6398503939\H,3.0674360788,0.8995528001,-1.24888 64772\H,3.7111507259,-0.0117678759,0.127436891\H,3.0614333558,-0.86698 37902,-1.2816809364\C,1.3417700967,-1.270920321,0.8164045732\H,2.06313 69392,-1.334403088,1.6326387424\H,0.3393812497,-1.278247085,1.24898853 75\H,1.4539470155,-2.1514085564,0.1833818699\C,1.3502907565,1.23701384 72,0.8629608266\H,1.4685254994,2.139607028,0.2630383787\H,0.3479202822 ,1.2350892973,1.2956450765\H,2.0719693772,1.265257909,1.6808976283\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-388.7452573\RMSD=2.589e-09\RMSF=1 .805e-07\Dipole=-1.0143378,-0.0062595,0.5224341\Quadrupole=4.3664945,- 0.1050827,-4.2614118,-0.0468357,1.7053043,0.0713901\PG=C01 [X(C6H16O2) ]\\@ Writing a WFN file to "aug-cc-pVTZ.wfn" BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 5 days 17 hours 45 minutes 2.4 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 21:08:48 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "aug-cc-pVTZ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5513053982,-0.0018746066,-0.0101554491 O,0,0.6313422627,0.0213756788,-1.0942495036 H,0,-0.2622516793,0.0175800776,-0.7263016024 O,0,-1.9522559704,0.0077954015,0.1095337569 C,0,-2.7100437396,-1.1611794931,-0.0878718127 H,0,-2.0367737901,-2.0071825995,0.030340698 H,0,-3.5169839313,-1.2342536111,0.6488637457 H,0,-3.1442591123,-1.1857948382,-1.0930670617 C,0,-2.7020866978,1.1883946631,-0.0442607574 H,0,-3.5086064843,1.2395404067,0.6947801986 H,0,-2.0231191855,2.0248503866,0.1051807799 H,0,-3.135998871,1.2532346735,-1.0477957088 C,0,2.9364474237,0.0051086957,-0.6398503939 H,0,3.0674360788,0.8995528001,-1.2488864772 H,0,3.7111507259,-0.0117678759,0.127436891 H,0,3.0614333558,-0.8669837902,-1.2816809364 C,0,1.3417700967,-1.270920321,0.8164045732 H,0,2.0631369392,-1.334403088,1.6326387424 H,0,0.3393812497,-1.278247085,1.2489885375 H,0,1.4539470155,-2.1514085564,0.1833818699 C,0,1.3502907565,1.2370138472,0.8629608266 H,0,1.4685254994,2.139607028,0.2630383787 H,0,0.3479202822,1.2350892973,1.2956450765 H,0,2.0719693772,1.265257909,1.6808976283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.422 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5216 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5289 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.5289 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9664 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.8854 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.407 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.407 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0952 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.09 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0912 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0902 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 105.8643 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 109.6976 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 109.6976 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 110.6282 calculate D2E/DX2 analytically ! ! A5 A(13,1,21) 110.6282 calculate D2E/DX2 analytically ! ! A6 A(17,1,21) 110.2324 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.9315 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 115.1423 calculate D2E/DX2 analytically ! ! A9 A(3,4,9) 115.1426 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 113.2512 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 107.3132 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 110.9715 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 111.159 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 109.3357 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 109.1279 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 108.8932 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 110.9715 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 107.3132 calculate D2E/DX2 analytically ! ! A19 A(4,9,12) 111.159 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 109.3357 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 108.8932 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 109.1279 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 110.145 calculate D2E/DX2 analytically ! ! A24 A(1,13,15) 110.8215 calculate D2E/DX2 analytically ! ! A25 A(1,13,16) 110.145 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 108.6912 calculate D2E/DX2 analytically ! ! A27 A(14,13,16) 108.2853 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 108.6912 calculate D2E/DX2 analytically ! ! A29 A(1,17,18) 111.2287 calculate D2E/DX2 analytically ! ! A30 A(1,17,19) 110.2186 calculate D2E/DX2 analytically ! ! A31 A(1,17,20) 110.0201 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 108.0709 calculate D2E/DX2 analytically ! ! A33 A(18,17,20) 108.6226 calculate D2E/DX2 analytically ! ! A34 A(19,17,20) 108.6093 calculate D2E/DX2 analytically ! ! A35 A(1,21,22) 110.0201 calculate D2E/DX2 analytically ! ! A36 A(1,21,23) 110.2186 calculate D2E/DX2 analytically ! ! A37 A(1,21,24) 111.2287 calculate D2E/DX2 analytically ! ! A38 A(22,21,23) 108.6093 calculate D2E/DX2 analytically ! ! A39 A(22,21,24) 108.6226 calculate D2E/DX2 analytically ! ! A40 A(23,21,24) 108.071 calculate D2E/DX2 analytically ! ! A41 L(2,3,4,17,-1) 176.6247 calculate D2E/DX2 analytically ! ! A42 L(2,3,4,17,-2) 177.8626 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) 60.6098 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -60.6099 calculate D2E/DX2 analytically ! ! D4 D(2,1,13,14) 59.6881 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,15) -180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,16) -59.688 calculate D2E/DX2 analytically ! ! D7 D(17,1,13,14) 178.4639 calculate D2E/DX2 analytically ! ! D8 D(17,1,13,15) -61.2241 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,16) 59.0878 calculate D2E/DX2 analytically ! ! D10 D(21,1,13,14) -59.0878 calculate D2E/DX2 analytically ! ! D11 D(21,1,13,15) 61.2242 calculate D2E/DX2 analytically ! ! D12 D(21,1,13,16) -178.4639 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,18) 177.678 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,19) -62.4745 calculate D2E/DX2 analytically ! ! D15 D(2,1,17,20) 57.2702 calculate D2E/DX2 analytically ! ! D16 D(13,1,17,18) 61.2543 calculate D2E/DX2 analytically ! ! D17 D(13,1,17,19) -178.8982 calculate D2E/DX2 analytically ! ! D18 D(13,1,17,20) -59.1536 calculate D2E/DX2 analytically ! ! D19 D(21,1,17,18) -61.4249 calculate D2E/DX2 analytically ! ! D20 D(21,1,17,19) 58.4226 calculate D2E/DX2 analytically ! ! D21 D(21,1,17,20) 178.1673 calculate D2E/DX2 analytically ! ! D22 D(2,1,21,22) -57.2702 calculate D2E/DX2 analytically ! ! D23 D(2,1,21,23) 62.4745 calculate D2E/DX2 analytically ! ! D24 D(2,1,21,24) -177.678 calculate D2E/DX2 analytically ! ! D25 D(13,1,21,22) 59.1536 calculate D2E/DX2 analytically ! ! D26 D(13,1,21,23) 178.8982 calculate D2E/DX2 analytically ! ! D27 D(13,1,21,24) -61.2542 calculate D2E/DX2 analytically ! ! D28 D(17,1,21,22) -178.1673 calculate D2E/DX2 analytically ! ! D29 D(17,1,21,23) -58.4226 calculate D2E/DX2 analytically ! ! D30 D(17,1,21,24) 61.4249 calculate D2E/DX2 analytically ! ! D31 D(1,2,4,5) -112.1203 calculate D2E/DX2 analytically ! ! D32 D(1,2,4,9) 112.1213 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 43.2902 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) 162.6899 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,8) -75.9645 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,6) 178.7274 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,7) -61.8729 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,8) 59.4727 calculate D2E/DX2 analytically ! ! D39 D(3,4,9,10) -162.69 calculate D2E/DX2 analytically ! ! D40 D(3,4,9,11) -43.2904 calculate D2E/DX2 analytically ! ! D41 D(3,4,9,12) 75.9643 calculate D2E/DX2 analytically ! ! D42 D(5,4,9,10) 61.8729 calculate D2E/DX2 analytically ! ! D43 D(5,4,9,11) -178.7274 calculate D2E/DX2 analytically ! ! D44 D(5,4,9,12) -59.4727 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.551305 -0.001875 -0.010155 2 8 0 0.631342 0.021376 -1.094250 3 1 0 -0.262252 0.017580 -0.726302 4 8 0 -1.952256 0.007795 0.109534 5 6 0 -2.710044 -1.161179 -0.087872 6 1 0 -2.036774 -2.007183 0.030341 7 1 0 -3.516984 -1.234254 0.648864 8 1 0 -3.144259 -1.185795 -1.093067 9 6 0 -2.702087 1.188395 -0.044261 10 1 0 -3.508606 1.239540 0.694780 11 1 0 -2.023119 2.024850 0.105181 12 1 0 -3.135999 1.253235 -1.047796 13 6 0 2.936447 0.005109 -0.639850 14 1 0 3.067436 0.899553 -1.248886 15 1 0 3.711151 -0.011768 0.127437 16 1 0 3.061433 -0.866984 -1.281681 17 6 0 1.341770 -1.270920 0.816405 18 1 0 2.063137 -1.334403 1.632639 19 1 0 0.339381 -1.278247 1.248989 20 1 0 1.453947 -2.151409 0.183382 21 6 0 1.350291 1.237014 0.862961 22 1 0 1.468525 2.139607 0.263038 23 1 0 0.347920 1.235089 1.295645 24 1 0 2.071969 1.265258 1.680898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422017 0.000000 3 H 1.949932 0.966390 0.000000 4 O 3.505619 2.850308 1.885426 0.000000 5 C 4.416913 3.684575 2.790834 1.407023 0.000000 6 H 4.110622 3.535335 2.796623 2.018304 1.087652 7 H 5.257435 4.671580 3.748526 2.069284 1.095113 8 H 4.962126 3.963890 3.144614 2.071661 1.095247 9 C 4.416927 3.684584 2.790839 1.407023 2.349992 10 H 5.257447 4.671587 3.748530 2.069284 2.648340 11 H 4.110648 3.535351 2.796632 2.018304 3.264953 12 H 4.962138 3.963899 3.144618 2.071661 2.632924 13 C 1.521573 2.349522 3.199891 4.945807 5.792044 14 H 2.155384 2.594159 3.483933 5.276158 6.242904 15 H 2.164246 3.313433 4.064192 5.663469 6.526810 16 H 2.155383 2.594158 3.483932 5.276154 5.900990 17 C 1.528916 2.413573 2.571587 3.603524 4.152945 18 H 2.176322 3.365129 3.577693 4.499414 5.076753 19 H 2.164100 2.695371 2.437807 2.864239 3.331650 20 H 2.160424 2.651417 2.911593 4.033588 4.288700 21 C 1.528916 2.413573 2.571588 3.603532 4.810585 22 H 2.160424 2.651417 2.911594 4.033600 5.336550 23 H 2.164100 2.695371 2.437808 2.864249 4.123999 24 H 2.176322 3.365129 3.577694 4.499421 5.646574 6 7 8 9 10 6 H 0.000000 7 H 1.780734 0.000000 8 H 1.778552 1.782020 0.000000 9 C 3.264953 2.648340 2.632924 0.000000 10 H 3.626152 2.474234 3.035028 1.095113 0.000000 11 H 4.032751 3.626152 3.605689 1.087652 1.780733 12 H 3.605689 3.035029 2.439464 1.095247 1.782020 13 C 5.406607 6.696535 6.212781 5.792060 6.696550 14 H 6.011530 7.176989 6.554244 5.901012 6.865695 15 H 6.085207 7.349305 7.061488 6.526828 7.349323 16 H 5.386387 6.865673 6.216738 6.242912 7.176996 17 C 3.546059 4.861780 4.876247 4.810588 5.462908 18 H 4.453006 5.667062 5.879501 5.646579 6.208791 19 H 2.768133 3.903029 4.198752 4.123996 4.631783 20 H 3.497049 5.076219 4.868802 5.336546 6.032164 21 C 4.763431 5.462908 5.467817 4.152972 4.861808 22 H 5.434808 6.032172 5.845947 4.288735 5.076255 23 H 4.219015 4.631789 4.874622 3.331677 3.903057 24 H 5.505904 6.208788 6.396216 5.076780 5.667091 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 C 5.406637 6.212797 0.000000 14 H 5.386422 6.216762 1.090006 0.000000 15 H 6.085241 7.061506 1.090495 1.771762 0.000000 16 H 6.011553 6.554250 1.090006 1.766851 1.771762 17 C 4.763447 5.467816 2.508371 3.457500 2.770218 18 H 5.505924 6.396219 2.778699 3.781847 2.594407 19 H 4.219023 4.874616 3.458246 4.292374 3.772357 20 H 5.434818 5.845939 2.743371 3.736724 3.110653 21 C 3.546098 4.876274 2.508371 2.742693 2.770219 22 H 3.497095 4.868838 2.743371 2.525899 3.110654 23 H 2.768168 4.198778 3.458246 3.739384 3.772358 24 H 4.453046 5.879528 2.778699 3.115819 2.594408 16 17 18 19 20 16 H 0.000000 17 C 2.742694 0.000000 18 H 3.115820 1.091164 0.000000 19 H 3.739384 1.091772 1.766826 0.000000 20 H 2.525900 1.090211 1.771710 1.772057 0.000000 21 C 3.457500 2.508381 2.777182 2.738155 3.457453 22 H 3.736723 3.457453 3.781285 3.732130 4.291780 23 H 4.292374 2.738155 3.107704 2.513784 3.732130 24 H 3.781847 2.777182 2.600124 3.107704 3.781285 21 22 23 24 21 C 0.000000 22 H 1.090211 0.000000 23 H 1.091772 1.772057 0.000000 24 H 1.091164 1.771710 1.766826 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551372 -0.000001 -0.011119 2 8 0 -0.630860 -0.000006 -1.094996 3 1 0 0.262555 -0.000008 -0.726593 4 8 0 1.952149 -0.000003 0.110129 5 6 0 2.706042 1.174999 -0.065170 6 1 0 2.029846 2.016373 0.068384 7 1 0 3.512406 1.237125 0.673200 8 1 0 3.140612 1.219739 -1.069517 9 6 0 2.706059 -1.174993 -0.065172 10 1 0 3.512424 -1.237109 0.673198 11 1 0 2.029875 -2.016377 0.068381 12 1 0 3.140630 -1.219725 -1.069519 13 6 0 -2.936206 0.000003 -0.641530 14 1 0 -3.063884 -0.883423 -1.267126 15 1 0 -3.711299 0.000008 0.125549 16 1 0 -3.063876 0.883428 -1.267129 17 6 0 -1.346518 1.254190 0.838954 18 1 0 -2.068455 1.300065 1.655863 19 1 0 -0.344350 1.256888 1.272102 20 1 0 -1.461412 2.145889 0.222323 21 6 0 -1.346527 -1.254191 0.838957 22 1 0 -1.461428 -2.145891 0.222329 23 1 0 -0.344359 -1.256896 1.272106 24 1 0 -2.068465 -1.300059 1.655867 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1635883 0.8786637 0.8142846 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.0043945442 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 421.9901881383 Hartrees. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.66D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "aug-cc-pVTZ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RwB97XD) = -388.745257314 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 736 NBasis= 736 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 736 NOA= 34 NOB= 34 NVA= 702 NVB= 702 **** Warning!!: The largest alpha MO coefficient is 0.10934599D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.18D-14 1.33D-09 XBig12= 3.19D+01 8.69D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.18D-14 1.33D-09 XBig12= 2.12D+00 1.65D-01. 72 vectors produced by pass 2 Test12= 3.18D-14 1.33D-09 XBig12= 3.85D-02 2.38D-02. 72 vectors produced by pass 3 Test12= 3.18D-14 1.33D-09 XBig12= 3.87D-04 2.65D-03. 72 vectors produced by pass 4 Test12= 3.18D-14 1.33D-09 XBig12= 4.17D-06 2.29D-04. 72 vectors produced by pass 5 Test12= 3.18D-14 1.33D-09 XBig12= 3.03D-08 1.79D-05. 72 vectors produced by pass 6 Test12= 3.18D-14 1.33D-09 XBig12= 2.24D-10 1.51D-06. 17 vectors produced by pass 7 Test12= 3.18D-14 1.33D-09 XBig12= 1.30D-12 1.53D-07. 3 vectors produced by pass 8 Test12= 3.18D-14 1.33D-09 XBig12= 7.84D-15 8.94D-09. 3 vectors produced by pass 9 Test12= 3.18D-14 1.33D-09 XBig12= 7.81D-16 2.93D-09. 3 vectors produced by pass 10 Test12= 3.18D-14 1.33D-09 XBig12= 1.16D-15 5.27D-09. 1 vectors produced by pass 11 Test12= 3.18D-14 1.33D-09 XBig12= 1.71D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 531 with 75 vectors. Isotropic polarizability for W= 0.000000 90.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28083 -19.21875 -10.33804 -10.33804 -10.32755 Alpha occ. eigenvalues -- -10.25993 -10.25992 -10.25623 -1.16239 -1.10025 Alpha occ. eigenvalues -- -0.87536 -0.83858 -0.77724 -0.77715 -0.75006 Alpha occ. eigenvalues -- -0.64830 -0.58562 -0.58338 -0.58053 -0.56103 Alpha occ. eigenvalues -- -0.52746 -0.52530 -0.49615 -0.48621 -0.47891 Alpha occ. eigenvalues -- -0.46966 -0.45376 -0.43771 -0.42867 -0.42415 Alpha occ. eigenvalues -- -0.41758 -0.38207 -0.36446 -0.33579 Alpha virt. eigenvalues -- 0.02809 0.03876 0.03931 0.04165 0.05141 Alpha virt. eigenvalues -- 0.05191 0.05341 0.05845 0.06387 0.07223 Alpha virt. eigenvalues -- 0.07383 0.07509 0.08087 0.08259 0.09105 Alpha virt. eigenvalues -- 0.10091 0.11247 0.11734 0.12015 0.12353 Alpha virt. eigenvalues -- 0.12431 0.12863 0.13150 0.13817 0.13840 Alpha virt. eigenvalues -- 0.13989 0.14313 0.14555 0.14969 0.15260 Alpha virt. eigenvalues -- 0.16537 0.16771 0.16783 0.17233 0.17565 Alpha virt. eigenvalues -- 0.17608 0.18767 0.19068 0.19319 0.20158 Alpha virt. eigenvalues -- 0.20286 0.20546 0.21618 0.21703 0.22528 Alpha virt. eigenvalues -- 0.23128 0.24150 0.24807 0.25331 0.25404 Alpha virt. eigenvalues -- 0.26159 0.26794 0.27671 0.28096 0.28303 Alpha virt. eigenvalues -- 0.28944 0.29503 0.29781 0.30137 0.30788 Alpha virt. eigenvalues -- 0.30930 0.32009 0.32390 0.32734 0.33048 Alpha virt. eigenvalues -- 0.33407 0.34074 0.34470 0.34687 0.34759 Alpha virt. eigenvalues -- 0.34908 0.35272 0.35577 0.35948 0.36289 Alpha virt. eigenvalues -- 0.36780 0.37486 0.37545 0.37613 0.37988 Alpha virt. eigenvalues -- 0.38766 0.39295 0.39506 0.39987 0.40122 Alpha virt. eigenvalues -- 0.40243 0.41055 0.41183 0.41510 0.41951 Alpha virt. eigenvalues -- 0.42327 0.42563 0.43010 0.43434 0.43800 Alpha virt. eigenvalues -- 0.44055 0.44319 0.44981 0.45128 0.45334 Alpha virt. eigenvalues -- 0.45666 0.46197 0.46626 0.46959 0.47966 Alpha virt. eigenvalues -- 0.48160 0.48497 0.48753 0.48956 0.49268 Alpha virt. eigenvalues -- 0.50962 0.51546 0.51572 0.52301 0.52548 Alpha virt. eigenvalues -- 0.53111 0.53179 0.53709 0.54508 0.55264 Alpha virt. eigenvalues -- 0.55870 0.56160 0.56813 0.56978 0.57554 Alpha virt. eigenvalues -- 0.57885 0.58137 0.58574 0.59047 0.59495 Alpha virt. eigenvalues -- 0.60115 0.60914 0.62276 0.62650 0.63715 Alpha virt. eigenvalues -- 0.64216 0.64523 0.64555 0.65050 0.65567 Alpha virt. eigenvalues -- 0.65653 0.66110 0.66935 0.69008 0.69185 Alpha virt. eigenvalues -- 0.70383 0.70525 0.70854 0.72643 0.72782 Alpha virt. eigenvalues -- 0.72975 0.74082 0.74207 0.74860 0.74893 Alpha virt. eigenvalues -- 0.75429 0.75803 0.75922 0.76557 0.77068 Alpha virt. eigenvalues -- 0.78181 0.78725 0.79497 0.79933 0.80091 Alpha virt. eigenvalues -- 0.80477 0.80804 0.81877 0.82381 0.83015 Alpha virt. eigenvalues -- 0.83162 0.84235 0.84325 0.84556 0.85102 Alpha virt. eigenvalues -- 0.85752 0.86544 0.86742 0.87896 0.88222 Alpha virt. eigenvalues -- 0.88495 0.88519 0.89673 0.90115 0.91309 Alpha virt. eigenvalues -- 0.91913 0.92277 0.92581 0.92952 0.94027 Alpha virt. eigenvalues -- 0.94056 0.94570 0.95254 0.95481 0.96563 Alpha virt. eigenvalues -- 0.97084 0.97163 0.97614 0.98489 0.99553 Alpha virt. eigenvalues -- 0.99564 1.00778 1.01257 1.01411 1.01640 Alpha virt. eigenvalues -- 1.02207 1.03070 1.03166 1.03658 1.04428 Alpha virt. eigenvalues -- 1.05733 1.06062 1.07356 1.07452 1.08273 Alpha virt. eigenvalues -- 1.08496 1.08526 1.10007 1.10402 1.10482 Alpha virt. eigenvalues -- 1.11481 1.11977 1.12727 1.12997 1.13826 Alpha virt. eigenvalues -- 1.14511 1.14802 1.14994 1.16341 1.16387 Alpha virt. eigenvalues -- 1.16973 1.17821 1.18503 1.19355 1.20148 Alpha virt. eigenvalues -- 1.20149 1.20255 1.21398 1.22036 1.22716 Alpha virt. eigenvalues -- 1.23428 1.23650 1.24278 1.25146 1.26092 Alpha virt. eigenvalues -- 1.27298 1.27395 1.28953 1.29110 1.29649 Alpha virt. eigenvalues -- 1.29956 1.30752 1.30773 1.32482 1.32845 Alpha virt. eigenvalues -- 1.33738 1.34972 1.36203 1.36686 1.37517 Alpha virt. eigenvalues -- 1.37608 1.38199 1.39068 1.39648 1.39945 Alpha virt. eigenvalues -- 1.40893 1.41487 1.42772 1.42975 1.43196 Alpha virt. eigenvalues -- 1.43865 1.44430 1.44925 1.45834 1.46485 Alpha virt. eigenvalues -- 1.48028 1.48852 1.49122 1.49630 1.50019 Alpha virt. eigenvalues -- 1.50645 1.51336 1.51991 1.52869 1.53574 Alpha virt. eigenvalues -- 1.53954 1.54559 1.55036 1.56076 1.56564 Alpha virt. eigenvalues -- 1.56783 1.57726 1.57881 1.58345 1.58740 Alpha virt. eigenvalues -- 1.58886 1.59537 1.60743 1.60789 1.61662 Alpha virt. eigenvalues -- 1.62251 1.62843 1.63410 1.63805 1.65653 Alpha virt. eigenvalues -- 1.65676 1.65745 1.65922 1.66414 1.67348 Alpha virt. eigenvalues -- 1.67604 1.68060 1.68366 1.68739 1.70117 Alpha virt. eigenvalues -- 1.70485 1.71058 1.71460 1.71760 1.72942 Alpha virt. eigenvalues -- 1.75515 1.75846 1.78026 1.78057 1.78176 Alpha virt. eigenvalues -- 1.79961 1.80217 1.80573 1.81205 1.81367 Alpha virt. eigenvalues -- 1.81578 1.82369 1.82887 1.83196 1.84373 Alpha virt. eigenvalues -- 1.85569 1.86372 1.87051 1.87153 1.88029 Alpha virt. eigenvalues -- 1.89232 1.90463 1.92666 1.93065 1.94024 Alpha virt. eigenvalues -- 1.95221 1.96804 1.96843 1.98688 1.99028 Alpha virt. eigenvalues -- 2.00181 2.00552 2.00553 2.03149 2.03208 Alpha virt. eigenvalues -- 2.03614 2.05064 2.06760 2.06847 2.07931 Alpha virt. eigenvalues -- 2.08514 2.08857 2.09677 2.10278 2.10711 Alpha virt. eigenvalues -- 2.12022 2.13813 2.14114 2.14901 2.15842 Alpha virt. eigenvalues -- 2.16966 2.17250 2.18927 2.19608 2.20484 Alpha virt. eigenvalues -- 2.20687 2.21093 2.22356 2.23342 2.25135 Alpha virt. eigenvalues -- 2.25386 2.27723 2.28305 2.30242 2.31741 Alpha virt. eigenvalues -- 2.32663 2.32698 2.34350 2.34606 2.36259 Alpha virt. eigenvalues -- 2.38186 2.41282 2.41605 2.45094 2.45447 Alpha virt. eigenvalues -- 2.46646 2.48194 2.48615 2.51485 2.55932 Alpha virt. eigenvalues -- 2.57099 2.58836 2.59655 2.62181 2.62402 Alpha virt. eigenvalues -- 2.67204 2.69544 2.70597 2.71406 2.72793 Alpha virt. eigenvalues -- 2.75355 2.75766 2.79562 2.79789 2.84494 Alpha virt. eigenvalues -- 2.86973 2.87829 2.90272 2.92235 2.95075 Alpha virt. eigenvalues -- 2.96996 2.99110 3.02614 3.06266 3.06348 Alpha virt. eigenvalues -- 3.06933 3.08754 3.09136 3.11812 3.14074 Alpha virt. eigenvalues -- 3.15823 3.16621 3.18486 3.22209 3.23633 Alpha virt. eigenvalues -- 3.25767 3.27120 3.27360 3.28924 3.31819 Alpha virt. eigenvalues -- 3.32026 3.32453 3.33039 3.36316 3.37381 Alpha virt. eigenvalues -- 3.38636 3.39691 3.40895 3.41347 3.43036 Alpha virt. eigenvalues -- 3.45301 3.45592 3.46292 3.47678 3.47987 Alpha virt. eigenvalues -- 3.49662 3.50919 3.53147 3.53279 3.53414 Alpha virt. eigenvalues -- 3.54953 3.56203 3.56216 3.56589 3.57731 Alpha virt. eigenvalues -- 3.58291 3.58650 3.59950 3.60791 3.61177 Alpha virt. eigenvalues -- 3.62835 3.63218 3.63241 3.64267 3.65630 Alpha virt. eigenvalues -- 3.66824 3.68817 3.68856 3.70320 3.71026 Alpha virt. eigenvalues -- 3.72532 3.73033 3.73296 3.76032 3.76071 Alpha virt. eigenvalues -- 3.77189 3.79184 3.79544 3.79868 3.80830 Alpha virt. eigenvalues -- 3.81553 3.82629 3.82897 3.85523 3.86851 Alpha virt. eigenvalues -- 3.87341 3.89175 3.89977 3.90883 3.91827 Alpha virt. eigenvalues -- 3.91962 3.92914 3.95987 3.96697 3.97808 Alpha virt. eigenvalues -- 3.98278 3.98954 3.99751 3.99779 4.01194 Alpha virt. eigenvalues -- 4.01386 4.03092 4.04859 4.04903 4.06589 Alpha virt. eigenvalues -- 4.06736 4.07601 4.08035 4.08786 4.10167 Alpha virt. eigenvalues -- 4.11551 4.12485 4.13836 4.15930 4.16477 Alpha virt. eigenvalues -- 4.18789 4.19062 4.20164 4.20354 4.20546 Alpha virt. eigenvalues -- 4.21195 4.25259 4.26891 4.27966 4.29563 Alpha virt. eigenvalues -- 4.30002 4.30937 4.35628 4.36594 4.37140 Alpha virt. eigenvalues -- 4.38461 4.38552 4.41774 4.42281 4.42696 Alpha virt. eigenvalues -- 4.44586 4.45239 4.46861 4.47803 4.49415 Alpha virt. eigenvalues -- 4.50618 4.51942 4.52815 4.53587 4.55435 Alpha virt. eigenvalues -- 4.56070 4.58053 4.58965 4.59431 4.60790 Alpha virt. eigenvalues -- 4.60867 4.61542 4.65219 4.66015 4.66685 Alpha virt. eigenvalues -- 4.67593 4.67860 4.69220 4.69827 4.73428 Alpha virt. eigenvalues -- 4.75517 4.75915 4.76479 4.76993 4.78538 Alpha virt. eigenvalues -- 4.80019 4.81322 4.84188 4.84303 4.84964 Alpha virt. eigenvalues -- 4.85345 4.85397 4.87562 4.88921 4.91166 Alpha virt. eigenvalues -- 4.91461 4.92858 4.95814 4.97755 4.99594 Alpha virt. eigenvalues -- 5.00896 5.01836 5.02559 5.07247 5.07299 Alpha virt. eigenvalues -- 5.09520 5.09789 5.10652 5.13314 5.13734 Alpha virt. eigenvalues -- 5.14424 5.15444 5.15914 5.16674 5.17481 Alpha virt. eigenvalues -- 5.19626 5.20962 5.23218 5.23853 5.24775 Alpha virt. eigenvalues -- 5.25340 5.28268 5.29556 5.31881 5.32522 Alpha virt. eigenvalues -- 5.34402 5.35677 5.36208 5.36321 5.36860 Alpha virt. eigenvalues -- 5.38703 5.41525 5.41581 5.42448 5.47709 Alpha virt. eigenvalues -- 5.47792 5.50700 5.51010 5.52627 5.55514 Alpha virt. eigenvalues -- 5.56975 5.58399 5.61518 5.65380 5.65478 Alpha virt. eigenvalues -- 5.67099 5.68216 5.69760 5.73632 5.82003 Alpha virt. eigenvalues -- 5.83140 5.83260 5.84258 5.85339 5.87409 Alpha virt. eigenvalues -- 5.88258 5.90992 5.92458 5.93537 5.94978 Alpha virt. eigenvalues -- 5.99789 6.01849 6.03867 6.05798 6.09205 Alpha virt. eigenvalues -- 6.11514 6.12951 6.17587 6.25226 6.42346 Alpha virt. eigenvalues -- 6.45285 6.45428 6.54820 6.56848 6.57944 Alpha virt. eigenvalues -- 6.59576 6.64954 6.67360 6.70521 6.71632 Alpha virt. eigenvalues -- 6.74241 6.76598 6.79128 6.85291 6.86273 Alpha virt. eigenvalues -- 6.92206 7.00458 7.10275 7.11316 7.15761 Alpha virt. eigenvalues -- 7.21845 7.28176 7.31322 7.35908 7.43888 Alpha virt. eigenvalues -- 7.44688 7.46994 7.53488 7.63843 7.77722 Alpha virt. eigenvalues -- 7.89680 8.02783 8.03547 8.49893 15.31303 Alpha virt. eigenvalues -- 17.09772 17.40310 17.54450 17.64319 17.77219 Alpha virt. eigenvalues -- 18.22681 19.28904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228373 -0.551259 0.079387 0.002179 0.004358 0.007890 2 O -0.551259 9.667980 -0.213798 -0.093236 0.009546 -0.002808 3 H 0.079387 -0.213798 0.744956 -0.049566 -0.005873 0.002885 4 O 0.002179 -0.093236 -0.049566 8.128762 0.155394 0.003213 5 C 0.004358 0.009546 -0.005873 0.155394 5.496974 0.333360 6 H 0.007890 -0.002808 0.002885 0.003213 0.333360 0.311459 7 H -0.002332 0.003271 0.001806 -0.031885 0.393751 0.001811 8 H -0.000034 -0.003239 -0.003956 0.003876 0.378465 0.002255 9 C 0.004358 0.009546 -0.005873 0.155395 0.034330 -0.008403 10 H -0.002332 0.003271 0.001806 -0.031886 0.008489 0.000022 11 H 0.007890 -0.002808 0.002885 0.003213 -0.008403 -0.004371 12 H -0.000034 -0.003239 -0.003956 0.003876 0.004763 0.000395 13 C -0.612398 -0.008134 -0.015914 0.003959 -0.000102 0.000855 14 H -0.061124 0.013280 -0.004792 0.001296 -0.000126 -0.000103 15 H -0.071377 0.002420 -0.000636 -0.000387 0.000150 0.000117 16 H -0.061124 0.013280 -0.004792 0.001296 0.000187 0.000211 17 C -0.070118 0.105462 0.020087 -0.023984 -0.007197 0.003942 18 H 0.012747 -0.000276 -0.003824 -0.000946 -0.001709 0.000377 19 H -0.051493 0.014494 -0.008786 0.008087 0.003758 -0.007699 20 H -0.001793 -0.007069 0.016911 -0.008032 -0.000349 0.001603 21 C -0.070123 0.105465 0.020087 -0.023984 -0.004763 -0.000261 22 H -0.001792 -0.007069 0.016911 -0.008032 -0.000476 0.000071 23 H -0.051493 0.014494 -0.008785 0.008087 0.003249 0.002488 24 H 0.012747 -0.000276 -0.003824 -0.000946 -0.000153 -0.000285 7 8 9 10 11 12 1 C -0.002332 -0.000034 0.004358 -0.002332 0.007890 -0.000034 2 O 0.003271 -0.003239 0.009546 0.003271 -0.002808 -0.003239 3 H 0.001806 -0.003956 -0.005873 0.001806 0.002885 -0.003956 4 O -0.031885 0.003876 0.155395 -0.031886 0.003213 0.003876 5 C 0.393751 0.378465 0.034330 0.008489 -0.008403 0.004763 6 H 0.001811 0.002255 -0.008403 0.000022 -0.004371 0.000395 7 H 0.340810 0.006599 0.008489 0.006097 0.000022 -0.001819 8 H 0.006599 0.327145 0.004763 -0.001819 0.000395 0.005619 9 C 0.008489 0.004763 5.496971 0.393751 0.333362 0.378465 10 H 0.006097 -0.001819 0.393751 0.340811 0.001811 0.006599 11 H 0.000022 0.000395 0.333362 0.001811 0.311460 0.002255 12 H -0.001819 0.005619 0.378465 0.006599 0.002255 0.327145 13 C 0.000017 -0.000318 -0.000102 0.000017 0.000854 -0.000318 14 H -0.000009 0.000023 0.000187 0.000002 0.000211 -0.000020 15 H 0.000021 -0.000051 0.000150 0.000021 0.000117 -0.000051 16 H 0.000002 -0.000020 -0.000126 -0.000009 -0.000103 0.000023 17 C 0.000310 -0.000490 -0.004763 0.000352 -0.000261 0.000515 18 H 0.000088 -0.000080 -0.000153 0.000046 -0.000285 0.000042 19 H -0.000873 0.000850 0.003249 -0.000433 0.002488 0.000258 20 H -0.000115 -0.000153 -0.000476 -0.000004 0.000071 -0.000021 21 C 0.000352 0.000515 -0.007197 0.000310 0.003942 -0.000490 22 H -0.000004 -0.000021 -0.000349 -0.000115 0.001603 -0.000153 23 H -0.000433 0.000258 0.003758 -0.000873 -0.007698 0.000850 24 H 0.000046 0.000042 -0.001709 0.000088 0.000377 -0.000080 13 14 15 16 17 18 1 C -0.612398 -0.061124 -0.071377 -0.061124 -0.070118 0.012747 2 O -0.008134 0.013280 0.002420 0.013280 0.105462 -0.000276 3 H -0.015914 -0.004792 -0.000636 -0.004792 0.020087 -0.003824 4 O 0.003959 0.001296 -0.000387 0.001296 -0.023984 -0.000946 5 C -0.000102 -0.000126 0.000150 0.000187 -0.007197 -0.001709 6 H 0.000855 -0.000103 0.000117 0.000211 0.003942 0.000377 7 H 0.000017 -0.000009 0.000021 0.000002 0.000310 0.000088 8 H -0.000318 0.000023 -0.000051 -0.000020 -0.000490 -0.000080 9 C -0.000102 0.000187 0.000150 -0.000126 -0.004763 -0.000153 10 H 0.000017 0.000002 0.000021 -0.000009 0.000352 0.000046 11 H 0.000854 0.000211 0.000117 -0.000103 -0.000261 -0.000285 12 H -0.000318 -0.000020 -0.000051 0.000023 0.000515 0.000042 13 C 6.911335 0.448275 0.438565 0.448275 -0.053145 -0.005739 14 H 0.448275 0.353779 0.011708 0.015206 0.005076 0.000391 15 H 0.438565 0.011708 0.340180 0.011708 -0.009422 -0.001647 16 H 0.448275 0.015206 0.011708 0.353779 -0.030032 -0.002052 17 C -0.053145 0.005076 -0.009422 -0.030032 6.391491 0.406323 18 H -0.005739 0.000391 -0.001647 -0.002052 0.406323 0.431108 19 H 0.023378 0.002927 0.002348 -0.000579 0.299701 -0.038569 20 H -0.064370 -0.005140 -0.005619 -0.016300 0.459383 -0.013477 21 C -0.053144 -0.030032 -0.009422 0.005077 -0.054594 0.012388 22 H -0.064369 -0.016300 -0.005619 -0.005140 0.005679 0.002833 23 H 0.023379 -0.000579 0.002348 0.002927 -0.056668 -0.001474 24 H -0.005740 -0.002052 -0.001647 0.000391 0.012387 -0.013655 19 20 21 22 23 24 1 C -0.051493 -0.001793 -0.070123 -0.001792 -0.051493 0.012747 2 O 0.014494 -0.007069 0.105465 -0.007069 0.014494 -0.000276 3 H -0.008786 0.016911 0.020087 0.016911 -0.008785 -0.003824 4 O 0.008087 -0.008032 -0.023984 -0.008032 0.008087 -0.000946 5 C 0.003758 -0.000349 -0.004763 -0.000476 0.003249 -0.000153 6 H -0.007699 0.001603 -0.000261 0.000071 0.002488 -0.000285 7 H -0.000873 -0.000115 0.000352 -0.000004 -0.000433 0.000046 8 H 0.000850 -0.000153 0.000515 -0.000021 0.000258 0.000042 9 C 0.003249 -0.000476 -0.007197 -0.000349 0.003758 -0.001709 10 H -0.000433 -0.000004 0.000310 -0.000115 -0.000873 0.000088 11 H 0.002488 0.000071 0.003942 0.001603 -0.007698 0.000377 12 H 0.000258 -0.000021 -0.000490 -0.000153 0.000850 -0.000080 13 C 0.023378 -0.064370 -0.053144 -0.064369 0.023379 -0.005740 14 H 0.002927 -0.005140 -0.030032 -0.016300 -0.000579 -0.002052 15 H 0.002348 -0.005619 -0.009422 -0.005619 0.002348 -0.001647 16 H -0.000579 -0.016300 0.005077 -0.005140 0.002927 0.000391 17 C 0.299701 0.459383 -0.054594 0.005679 -0.056668 0.012387 18 H -0.038569 -0.013477 0.012388 0.002833 -0.001474 -0.013655 19 H 0.411118 -0.005486 -0.056671 -0.003675 -0.015745 -0.001474 20 H -0.005486 0.392818 0.005679 0.004456 -0.003675 0.002833 21 C -0.056671 0.005679 6.391495 0.459383 0.299700 0.406325 22 H -0.003675 0.004456 0.459383 0.392816 -0.005487 -0.013475 23 H -0.015745 -0.003675 0.299700 -0.005487 0.411111 -0.038565 24 H -0.001474 0.002833 0.406325 -0.013475 -0.038565 0.431100 Mulliken charges: 1 1 C 2.248897 2 O -1.069298 3 H 0.426654 4 O -0.205748 5 C -0.797624 6 H 0.350977 7 H 0.273980 8 H 0.279377 9 C -0.797622 10 H 0.273981 11 H 0.350974 12 H 0.279378 13 C -1.415118 14 H 0.267917 15 H 0.296025 16 H 0.267917 17 C -1.400033 18 H 0.217545 19 H 0.418828 20 H 0.248327 21 C -1.400035 22 H 0.248326 23 H 0.418828 24 H 0.217547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 2.248897 2 O -0.642644 4 O -0.205748 5 C 0.106711 9 C 0.106710 13 C -0.583258 17 C -0.515333 21 C -0.515334 APT charges: 1 1 C 0.530874 2 O -0.732849 3 H 0.370743 4 O -0.809071 5 C 0.475462 6 H 0.005755 7 H -0.046560 8 H -0.041024 9 C 0.475463 10 H -0.046560 11 H 0.005756 12 H -0.041024 13 C 0.017060 14 H -0.013345 15 H -0.012828 16 H -0.013345 17 C -0.012351 18 H -0.017457 19 H -0.018640 20 H -0.013804 21 C -0.012351 22 H -0.013804 23 H -0.018641 24 H -0.017457 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.530874 2 O -0.362106 4 O -0.809071 5 C 0.393633 9 C 0.393634 13 C -0.022458 17 C -0.062252 21 C -0.062253 Electronic spatial extent (au): = 1581.7410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5775 Y= 0.0000 Z= 1.3292 Tot= 2.9001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0109 YY= -51.0261 ZZ= -56.6220 XY= 0.0000 XZ= -2.2886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8754 YY= -0.1398 ZZ= -5.7357 XY= 0.0000 XZ= -2.2886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.0820 YYY= -0.0001 ZZZ= -0.0638 XYY= 9.6262 XXY= -0.0001 XXZ= -0.4064 XZZ= 6.0964 YZZ= 0.0000 YYZ= -3.0081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1484.7441 YYYY= -377.1400 ZZZZ= -236.1297 XXXY= -0.0002 XXXZ= -2.3509 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= -4.5471 ZZZY= 0.0000 XXYY= -307.1333 XXZZ= -283.0178 YYZZ= -104.6215 XXYZ= 0.0001 YYXZ= 5.4185 ZZXY= 0.0000 N-N= 4.219901881383D+02 E-N=-1.750545022772D+03 KE= 3.863272866122D+02 Exact polarizability: 98.392 0.000 90.762 0.700 0.000 82.790 Approx polarizability: 93.616 0.000 92.510 -0.509 0.000 90.402 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6327 -1.4193 0.0001 0.0012 0.0013 11.5098 Low frequencies --- 13.6829 30.2617 42.4327 Diagonal vibrational polarizability: 27.3501876 69.4336378 48.1799585 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.9370 30.0187 42.4291 Red. masses -- 2.6236 2.7397 2.2312 Frc consts -- 0.0003 0.0015 0.0024 IR Inten -- 0.1360 1.0407 3.8028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 2 8 0.00 0.06 0.00 0.00 -0.11 0.00 0.08 0.00 0.11 3 1 0.00 0.15 0.00 0.00 -0.09 0.00 0.05 0.00 0.19 4 8 0.00 0.07 0.00 0.00 -0.06 0.00 0.06 0.00 0.13 5 6 0.18 -0.04 0.08 -0.08 0.02 0.21 0.01 0.00 -0.11 6 1 0.32 0.06 0.15 -0.13 -0.05 0.35 0.05 0.00 0.09 7 1 0.20 -0.22 0.08 -0.08 -0.06 0.22 0.23 0.00 -0.35 8 1 0.18 -0.03 0.08 -0.08 0.23 0.22 -0.29 -0.01 -0.24 9 6 -0.18 -0.04 -0.08 0.08 0.02 -0.21 0.01 0.00 -0.11 10 1 -0.20 -0.22 -0.08 0.08 -0.06 -0.22 0.23 0.00 -0.35 11 1 -0.32 0.06 -0.15 0.13 -0.05 -0.35 0.05 0.00 0.09 12 1 -0.18 -0.03 -0.08 0.08 0.23 -0.22 -0.29 0.01 -0.24 13 6 0.00 -0.14 0.00 0.00 -0.01 0.00 0.04 0.00 -0.11 14 1 0.08 -0.17 0.03 -0.03 -0.06 0.07 0.10 0.00 -0.12 15 1 0.00 -0.19 0.00 0.00 0.08 0.00 -0.03 0.00 -0.18 16 1 -0.08 -0.17 -0.03 0.03 -0.06 -0.07 0.10 0.00 -0.12 17 6 -0.11 0.05 -0.04 0.04 0.07 -0.11 -0.10 0.00 0.04 18 1 -0.11 0.00 -0.03 0.02 0.17 -0.12 -0.17 0.00 -0.02 19 1 -0.11 0.16 -0.05 0.03 0.07 -0.09 -0.14 0.00 0.13 20 1 -0.21 0.02 -0.06 0.08 0.02 -0.19 -0.05 0.00 0.03 21 6 0.11 0.05 0.04 -0.04 0.07 0.11 -0.10 0.00 0.04 22 1 0.21 0.02 0.06 -0.08 0.02 0.19 -0.05 0.00 0.03 23 1 0.11 0.16 0.05 -0.03 0.07 0.09 -0.14 0.00 0.13 24 1 0.11 0.00 0.03 -0.02 0.17 0.12 -0.17 0.00 -0.02 4 5 6 A A A Frequencies -- 60.9692 73.7376 131.5289 Red. masses -- 3.7156 3.1840 3.1879 Frc consts -- 0.0081 0.0102 0.0325 IR Inten -- 1.1936 0.6862 2.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.09 0.00 -0.03 0.08 0.00 0.04 2 8 0.00 0.20 0.00 0.04 0.00 -0.08 0.16 0.00 0.12 3 1 0.00 0.01 0.00 0.04 0.00 -0.09 0.15 0.00 0.17 4 8 0.00 -0.18 0.00 -0.12 0.00 0.18 -0.14 0.00 -0.16 5 6 -0.16 -0.08 -0.02 -0.17 0.00 -0.01 -0.13 0.01 -0.03 6 1 -0.28 -0.17 -0.06 -0.14 0.00 0.17 -0.19 -0.01 -0.25 7 1 -0.19 0.05 0.00 0.03 0.00 -0.23 -0.32 0.08 0.18 8 1 -0.15 -0.05 -0.01 -0.44 0.01 -0.13 0.13 -0.03 0.08 9 6 0.16 -0.08 0.02 -0.17 0.00 -0.01 -0.13 -0.01 -0.03 10 1 0.19 0.05 0.00 0.03 0.00 -0.23 -0.32 -0.08 0.18 11 1 0.28 -0.17 0.06 -0.14 0.00 0.17 -0.19 0.01 -0.25 12 1 0.15 -0.05 0.01 -0.44 -0.01 -0.13 0.13 0.03 0.08 13 6 0.00 -0.10 0.00 0.06 0.00 0.05 0.15 0.00 -0.09 14 1 0.10 -0.12 0.01 0.02 0.00 0.06 0.22 0.00 -0.11 15 1 0.00 -0.18 0.00 0.10 0.00 0.09 0.06 0.00 -0.18 16 1 -0.10 -0.12 -0.01 0.02 0.00 0.06 0.22 0.00 -0.11 17 6 -0.16 0.09 0.01 0.15 0.00 -0.04 0.00 0.00 0.07 18 1 -0.16 -0.01 0.01 0.18 0.01 -0.01 -0.08 0.00 -0.01 19 1 -0.16 0.21 0.01 0.16 -0.01 -0.09 -0.04 -0.01 0.17 20 1 -0.27 0.08 0.02 0.13 0.00 -0.04 0.07 0.00 0.06 21 6 0.16 0.09 -0.01 0.15 0.00 -0.04 0.00 0.00 0.07 22 1 0.27 0.08 -0.02 0.13 0.00 -0.04 0.07 0.00 0.06 23 1 0.16 0.21 -0.01 0.16 0.01 -0.09 -0.04 0.01 0.17 24 1 0.16 -0.01 -0.01 0.18 -0.01 -0.01 -0.08 0.00 -0.01 7 8 9 A A A Frequencies -- 203.8229 210.1491 252.9677 Red. masses -- 1.0351 1.0129 1.3875 Frc consts -- 0.0253 0.0264 0.0523 IR Inten -- 0.0035 0.0294 5.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.14 5 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 6 1 -0.07 0.00 -0.36 0.01 0.00 0.06 -0.09 -0.01 -0.47 7 1 -0.24 0.17 0.30 0.04 -0.03 -0.04 -0.16 0.29 0.10 8 1 0.35 -0.17 0.17 -0.05 0.03 -0.02 0.21 -0.29 0.03 9 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.05 10 1 0.24 0.17 -0.30 -0.04 -0.03 0.04 -0.16 -0.29 0.10 11 1 0.07 0.00 0.36 -0.01 0.00 -0.06 -0.09 0.01 -0.47 12 1 -0.35 -0.17 -0.17 0.05 0.03 0.02 0.21 0.29 0.03 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 14 1 -0.03 -0.03 0.05 -0.18 -0.19 0.33 -0.03 0.00 0.01 15 1 0.00 0.07 0.00 0.00 0.45 0.00 0.00 0.00 0.03 16 1 0.03 -0.03 -0.05 0.18 -0.19 -0.33 -0.03 0.00 0.01 17 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 18 1 0.03 -0.02 0.03 0.17 -0.15 0.17 0.03 -0.01 0.01 19 1 0.02 0.02 -0.04 0.09 0.10 -0.20 0.01 0.02 -0.05 20 1 -0.04 0.00 0.01 -0.25 0.01 0.08 -0.04 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 22 1 0.04 0.00 -0.01 0.25 0.01 -0.08 -0.04 0.00 -0.01 23 1 -0.02 0.02 0.04 -0.09 0.10 0.20 0.01 -0.02 -0.05 24 1 -0.03 -0.02 -0.03 -0.17 -0.15 -0.17 0.03 0.01 0.01 10 11 12 A A A Frequencies -- 271.6768 283.8741 347.3767 Red. masses -- 1.0440 1.0508 2.4396 Frc consts -- 0.0454 0.0499 0.1734 IR Inten -- 0.0026 0.2597 1.3315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 2 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.16 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.10 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 -0.20 0.00 14 1 -0.16 -0.18 0.28 -0.04 0.00 0.05 0.17 -0.34 0.15 15 1 0.00 0.38 0.00 0.01 0.00 0.07 0.00 -0.24 0.00 16 1 0.16 -0.18 -0.28 -0.04 0.00 0.05 -0.17 -0.34 -0.15 17 6 -0.03 -0.01 0.02 0.01 0.01 -0.02 0.16 0.01 0.00 18 1 -0.24 0.13 -0.18 -0.24 0.25 -0.25 0.24 0.14 0.06 19 1 -0.14 -0.14 0.28 -0.12 -0.16 0.29 0.20 -0.17 -0.08 20 1 0.26 -0.02 -0.05 0.40 -0.02 -0.14 0.29 0.02 0.00 21 6 0.03 -0.01 -0.02 0.01 -0.01 -0.02 -0.16 0.01 0.00 22 1 -0.26 -0.02 0.05 0.40 0.02 -0.14 -0.29 0.02 0.00 23 1 0.14 -0.14 -0.28 -0.12 0.16 0.29 -0.20 -0.17 0.08 24 1 0.24 0.13 0.18 -0.24 -0.25 -0.25 -0.24 0.14 -0.06 13 14 15 A A A Frequencies -- 351.8936 423.3537 427.3908 Red. masses -- 2.3332 2.3024 2.2012 Frc consts -- 0.1702 0.2431 0.2369 IR Inten -- 0.1270 6.9521 0.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.02 0.00 -0.05 -0.10 0.00 0.11 2 8 0.12 0.00 0.10 0.04 0.00 -0.04 -0.11 0.00 0.11 3 1 0.09 0.00 0.19 0.03 0.00 -0.03 -0.11 0.00 0.09 4 8 0.00 0.00 -0.02 0.17 0.00 -0.03 0.06 0.00 -0.01 5 6 -0.01 0.01 0.00 -0.06 0.16 0.02 -0.02 0.06 0.01 6 1 -0.02 0.00 0.03 -0.31 -0.04 0.08 -0.11 -0.01 0.03 7 1 -0.01 0.00 0.00 -0.08 0.36 0.02 -0.03 0.13 0.01 8 1 -0.02 0.04 0.00 -0.10 0.37 0.01 -0.03 0.13 0.00 9 6 -0.01 -0.01 0.00 -0.06 -0.16 0.02 -0.02 -0.06 0.01 10 1 -0.01 0.00 0.00 -0.08 -0.36 0.02 -0.03 -0.13 0.01 11 1 -0.02 0.00 0.03 -0.31 0.04 0.08 -0.11 0.01 0.03 12 1 -0.02 -0.04 0.00 -0.10 -0.37 0.01 -0.03 -0.13 0.00 13 6 -0.01 0.00 0.13 -0.02 0.00 0.04 -0.01 0.00 -0.12 14 1 -0.12 0.00 0.16 -0.09 0.00 0.05 0.17 0.01 -0.16 15 1 0.10 0.00 0.25 0.06 0.00 0.12 -0.22 0.00 -0.33 16 1 -0.12 0.00 0.16 -0.09 0.00 0.05 0.17 -0.01 -0.16 17 6 -0.05 0.12 -0.13 -0.02 -0.04 0.01 0.08 0.07 -0.03 18 1 -0.01 0.18 -0.09 -0.06 -0.13 -0.02 0.21 0.32 0.07 19 1 -0.02 0.35 -0.20 -0.04 -0.05 0.06 0.15 -0.01 -0.19 20 1 -0.22 -0.02 -0.30 -0.03 0.01 0.08 0.14 -0.02 -0.17 21 6 -0.05 -0.12 -0.13 -0.02 0.04 0.01 0.08 -0.07 -0.03 22 1 -0.22 0.02 -0.30 -0.03 -0.01 0.08 0.14 0.02 -0.17 23 1 -0.02 -0.35 -0.20 -0.04 0.05 0.06 0.15 0.01 -0.19 24 1 -0.01 -0.18 -0.09 -0.06 0.13 -0.02 0.21 -0.32 0.07 16 17 18 A A A Frequencies -- 475.4651 483.1634 684.2848 Red. masses -- 2.8493 2.6622 1.0424 Frc consts -- 0.3795 0.3662 0.2876 IR Inten -- 3.2768 0.9176 59.7650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 -0.11 0.00 -0.10 0.00 0.00 0.00 2 8 0.00 0.21 0.00 0.15 0.00 0.13 0.00 -0.04 0.00 3 1 0.00 0.18 0.00 0.05 0.00 0.38 0.00 0.99 0.00 4 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 0.02 -0.01 8 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.05 0.01 0.01 0.02 0.01 11 1 0.00 0.00 0.00 0.03 0.00 0.00 0.02 -0.01 0.00 12 1 0.00 0.00 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 13 6 0.00 0.08 0.00 -0.20 0.00 -0.03 0.00 0.00 0.00 14 1 -0.23 0.20 -0.13 -0.33 -0.01 0.01 0.00 -0.01 0.02 15 1 0.00 0.18 0.00 -0.07 0.00 0.11 0.00 0.01 0.00 16 1 0.23 0.20 0.13 -0.33 0.01 0.01 0.00 -0.01 -0.02 17 6 -0.01 -0.11 -0.16 0.05 -0.10 -0.04 0.00 0.00 0.00 18 1 0.04 0.08 -0.13 0.17 -0.05 0.06 0.00 -0.03 0.00 19 1 0.02 -0.02 -0.23 0.11 -0.35 -0.15 0.00 0.00 0.02 20 1 -0.02 -0.26 -0.37 0.18 -0.01 0.07 -0.01 0.02 0.03 21 6 0.01 -0.11 0.16 0.05 0.10 -0.04 0.00 0.00 0.00 22 1 0.02 -0.26 0.37 0.18 0.01 0.07 0.01 0.02 -0.03 23 1 -0.02 -0.02 0.23 0.11 0.35 -0.15 0.00 0.00 -0.02 24 1 -0.04 0.08 0.13 0.17 0.05 0.06 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 763.5264 918.7535 934.9061 Red. masses -- 3.6890 1.6559 1.6603 Frc consts -- 1.2671 0.8235 0.8550 IR Inten -- 1.8685 0.0030 1.4881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 0.13 0.00 -0.07 0.00 -0.10 2 8 0.12 0.00 -0.14 0.00 0.02 0.00 -0.03 0.00 0.01 3 1 0.10 0.00 -0.08 0.00 -0.06 0.00 -0.05 0.00 0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.22 0.00 -0.11 0.00 0.07 0.00 0.15 0.00 -0.02 14 1 -0.31 0.00 -0.10 0.27 -0.09 0.16 -0.13 -0.04 0.09 15 1 -0.18 0.00 -0.06 0.00 -0.11 0.00 0.51 0.00 0.33 16 1 -0.31 0.00 -0.10 -0.27 -0.09 -0.16 -0.13 0.04 0.09 17 6 0.04 0.22 0.14 0.01 -0.06 -0.13 -0.06 0.08 0.01 18 1 0.03 0.18 0.13 -0.09 -0.46 -0.20 0.13 0.16 0.17 19 1 0.02 0.24 0.18 -0.07 -0.17 0.06 0.02 -0.27 -0.14 20 1 0.03 0.26 0.20 -0.03 0.15 0.19 0.16 0.21 0.16 21 6 0.04 -0.22 0.14 -0.01 -0.06 0.13 -0.06 -0.08 0.01 22 1 0.03 -0.26 0.20 0.03 0.15 -0.19 0.16 -0.21 0.16 23 1 0.02 -0.24 0.18 0.07 -0.17 -0.06 0.02 0.27 -0.14 24 1 0.03 -0.18 0.13 0.09 -0.46 0.20 0.13 -0.16 0.17 22 23 24 A A A Frequencies -- 959.6716 963.5746 965.7224 Red. masses -- 3.6925 2.5571 1.2031 Frc consts -- 2.0036 1.3989 0.6611 IR Inten -- 92.4518 13.7628 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.05 0.13 0.00 -0.11 0.00 0.00 0.00 2 8 -0.07 0.00 0.08 -0.14 0.00 0.16 0.00 0.00 0.00 3 1 -0.04 0.00 0.02 -0.10 0.00 0.05 0.00 0.01 0.00 4 8 -0.22 0.00 0.05 0.07 0.00 -0.01 0.00 0.00 0.00 5 6 0.10 0.25 -0.02 -0.03 -0.08 0.01 0.00 0.00 0.00 6 1 0.31 0.42 -0.07 -0.10 -0.14 0.02 0.00 0.00 0.00 7 1 0.10 0.06 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 8 1 0.11 0.07 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 9 6 0.10 -0.25 -0.02 -0.03 0.08 0.01 0.00 0.00 0.00 10 1 0.10 -0.06 -0.03 -0.03 0.01 0.01 0.00 0.00 0.00 11 1 0.31 -0.42 -0.07 -0.10 0.14 0.02 0.00 0.00 0.00 12 1 0.11 -0.07 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 13 6 -0.02 0.00 -0.04 -0.02 0.00 -0.09 0.00 0.08 0.00 14 1 -0.11 -0.01 -0.01 -0.25 -0.02 -0.02 0.32 -0.12 0.20 15 1 0.07 0.00 0.05 0.21 0.00 0.15 0.00 -0.16 0.00 16 1 -0.11 0.01 -0.01 -0.25 0.02 -0.02 -0.32 -0.12 -0.20 17 6 0.04 0.02 -0.01 0.08 0.04 -0.04 0.05 -0.04 0.04 18 1 -0.06 -0.15 -0.09 -0.12 -0.33 -0.19 -0.10 0.07 -0.09 19 1 -0.02 0.10 0.11 -0.04 0.20 0.23 0.02 0.37 0.11 20 1 -0.05 0.06 0.06 -0.09 0.15 0.16 -0.16 -0.26 -0.24 21 6 0.04 -0.02 -0.01 0.08 -0.04 -0.04 -0.05 -0.04 -0.04 22 1 -0.05 -0.06 0.06 -0.09 -0.15 0.16 0.16 -0.26 0.24 23 1 -0.02 -0.10 0.11 -0.04 -0.20 0.23 -0.02 0.37 -0.11 24 1 -0.06 0.15 -0.09 -0.12 0.33 -0.19 0.10 0.07 0.09 25 26 27 A A A Frequencies -- 1045.9280 1054.6448 1135.8398 Red. masses -- 1.3925 1.4078 1.5868 Frc consts -- 0.8976 0.9226 1.2062 IR Inten -- 3.7488 1.3120 30.2047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.00 -0.06 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 1 -0.07 0.00 0.20 0.00 -0.02 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.04 -0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.35 0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.35 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.35 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.04 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.35 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.35 -0.07 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.35 0.06 13 6 0.00 0.00 0.12 0.00 -0.08 0.00 0.00 0.00 0.00 14 1 0.35 0.04 -0.02 -0.27 0.08 -0.17 0.00 0.00 0.00 15 1 -0.34 0.00 -0.24 0.00 0.11 0.00 0.00 0.00 0.00 16 1 0.35 -0.04 -0.02 0.27 0.08 0.17 0.00 0.00 0.00 17 6 0.01 0.07 -0.06 0.11 0.04 -0.01 0.00 0.00 0.00 18 1 0.00 -0.23 -0.05 -0.14 -0.28 -0.20 0.00 0.00 0.00 19 1 -0.05 -0.14 0.06 -0.03 0.32 0.30 0.00 0.00 0.00 20 1 0.04 0.30 0.28 -0.15 0.07 0.10 0.00 0.00 0.00 21 6 0.01 -0.07 -0.06 -0.11 0.04 0.01 0.00 0.00 0.00 22 1 0.04 -0.30 0.28 0.15 0.07 -0.10 0.00 0.00 0.00 23 1 -0.05 0.14 0.06 0.03 0.32 -0.30 0.00 0.00 0.00 24 1 0.00 0.23 -0.05 0.14 -0.28 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1174.0381 1207.2280 1217.0608 Red. masses -- 1.2190 1.3604 1.7265 Frc consts -- 0.9900 1.1682 1.5068 IR Inten -- 0.0019 6.4757 39.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 0.17 0.00 0.12 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 3 1 0.00 -0.02 0.00 0.04 0.00 -0.09 0.27 0.00 -0.63 4 8 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.00 0.02 5 6 0.02 0.00 0.10 0.02 0.00 0.10 0.00 0.00 -0.02 6 1 -0.04 0.00 -0.21 -0.04 0.00 -0.20 -0.01 -0.01 0.04 7 1 0.26 0.35 -0.19 0.26 0.33 -0.20 -0.04 -0.04 0.03 8 1 -0.31 -0.35 -0.06 -0.31 -0.34 -0.07 0.05 0.05 0.01 9 6 -0.02 0.00 -0.10 0.02 0.00 0.10 0.00 0.00 -0.02 10 1 -0.26 0.35 0.19 0.26 -0.33 -0.20 -0.04 0.04 0.03 11 1 0.04 0.00 0.21 -0.04 0.00 -0.20 -0.01 0.01 0.04 12 1 0.31 -0.35 0.06 -0.31 0.34 -0.07 0.05 -0.05 0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.02 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.02 -0.03 15 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.13 0.00 -0.08 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.02 -0.03 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.02 -0.05 18 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.10 -0.09 0.09 19 1 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.33 -0.14 20 1 0.00 0.00 0.00 0.02 0.02 0.01 0.15 0.13 0.08 21 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.02 -0.05 22 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.15 -0.13 0.08 23 1 0.00 0.00 0.00 0.00 0.04 -0.02 -0.02 0.33 -0.14 24 1 0.00 0.00 0.00 0.01 0.01 0.01 0.10 0.09 0.09 31 32 33 A A A Frequencies -- 1223.7891 1259.3297 1267.4664 Red. masses -- 3.6377 2.8342 2.6666 Frc consts -- 3.2099 2.6482 2.5239 IR Inten -- 103.2305 65.6794 18.1544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.18 0.00 0.29 0.00 0.34 0.00 2 8 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 -0.03 0.00 3 1 0.00 -0.06 0.00 0.01 0.00 0.02 0.00 0.01 0.00 4 8 0.00 0.32 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.04 -0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.28 -0.41 0.06 0.02 0.02 -0.01 0.01 0.01 0.00 7 1 -0.09 0.25 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 -0.11 0.24 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.04 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.25 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.28 -0.41 -0.06 0.02 -0.02 -0.01 -0.01 0.01 0.00 12 1 0.11 0.24 0.02 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.05 0.00 -0.10 0.00 -0.13 0.00 14 1 -0.01 0.00 -0.01 -0.24 -0.11 0.13 -0.26 0.11 -0.26 15 1 0.00 0.01 0.00 0.33 0.00 0.20 0.00 0.31 0.00 16 1 0.01 0.00 0.01 -0.24 0.11 0.13 0.26 0.11 0.26 17 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.08 0.03 18 1 -0.01 0.00 -0.01 -0.06 -0.35 -0.15 -0.13 0.00 -0.11 19 1 0.00 0.00 -0.01 -0.07 -0.09 0.20 0.07 0.01 -0.16 20 1 0.00 -0.01 -0.01 -0.15 0.12 0.12 -0.07 -0.30 -0.28 21 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.08 -0.03 22 1 0.00 -0.01 0.01 -0.15 -0.12 0.12 0.07 -0.30 0.28 23 1 0.00 0.00 0.01 -0.07 0.09 0.20 -0.07 0.01 0.16 24 1 0.01 0.00 0.01 -0.06 0.35 -0.15 0.13 0.00 0.11 34 35 36 A A A Frequencies -- 1283.1320 1396.6422 1399.2504 Red. masses -- 1.6164 1.2115 1.3042 Frc consts -- 1.5680 1.3923 1.5045 IR Inten -- 6.4179 8.9447 20.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 -0.05 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.14 0.00 0.30 0.00 0.01 0.00 4 8 0.13 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.12 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.30 0.39 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.33 -0.10 -0.01 0.00 0.01 0.00 0.01 0.00 8 1 0.08 -0.31 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.12 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.33 -0.10 -0.01 0.00 0.01 0.00 0.01 0.00 11 1 0.30 -0.39 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.31 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.02 0.00 14 1 0.00 0.00 0.00 -0.42 0.14 -0.07 -0.01 -0.01 0.04 15 1 -0.01 0.00 -0.01 -0.31 0.00 -0.36 0.00 -0.08 0.00 16 1 0.00 0.00 0.00 -0.42 -0.14 -0.07 0.01 -0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.10 0.05 18 1 0.00 0.00 0.00 -0.06 -0.19 -0.02 -0.14 -0.39 -0.07 19 1 0.00 -0.01 -0.01 0.05 -0.17 -0.09 0.08 -0.35 -0.13 20 1 0.01 0.00 0.00 0.01 -0.11 -0.18 -0.05 -0.20 -0.34 21 6 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 0.10 -0.05 22 1 0.01 0.00 0.00 0.01 0.11 -0.18 0.05 -0.20 0.34 23 1 0.00 0.01 -0.01 0.05 0.17 -0.09 -0.08 -0.35 0.13 24 1 0.00 0.00 0.00 -0.06 0.19 -0.02 0.14 -0.39 0.07 37 38 39 A A A Frequencies -- 1420.0810 1442.8209 1468.6111 Red. masses -- 1.2947 1.3392 1.1169 Frc consts -- 1.5383 1.6426 1.4193 IR Inten -- 28.6937 21.8666 0.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.10 0.00 0.05 0.00 0.00 0.00 2 8 -0.01 0.00 -0.03 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.14 0.00 0.30 -0.26 0.00 0.57 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 6 1 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.33 -0.25 0.06 7 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 -0.36 0.12 8 1 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.12 -0.35 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.01 10 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.08 -0.36 -0.12 11 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.33 -0.25 -0.06 12 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.12 -0.35 0.08 13 6 0.04 0.00 0.00 -0.08 0.00 -0.05 0.00 -0.01 0.00 14 1 -0.22 0.03 0.01 0.20 -0.12 0.07 0.04 0.01 -0.03 15 1 -0.14 0.00 -0.17 0.18 0.00 0.20 0.00 0.08 0.00 16 1 -0.22 -0.03 0.01 0.20 0.12 0.07 -0.04 0.01 0.03 17 6 -0.03 -0.07 -0.06 -0.04 0.03 0.00 0.00 0.00 -0.01 18 1 0.22 0.26 0.15 0.12 -0.24 0.14 0.06 0.00 0.04 19 1 -0.11 0.26 0.17 -0.02 -0.05 -0.01 -0.03 -0.04 0.08 20 1 0.12 0.17 0.25 0.22 -0.08 -0.19 -0.04 -0.03 -0.04 21 6 -0.03 0.07 -0.06 -0.04 -0.03 0.00 0.00 0.00 0.01 22 1 0.12 -0.17 0.25 0.22 0.08 -0.19 0.04 -0.03 0.04 23 1 -0.11 -0.26 0.17 -0.02 0.05 -0.01 0.03 -0.04 -0.08 24 1 0.22 -0.26 0.15 0.12 0.24 0.14 -0.06 0.00 -0.04 40 41 42 A A A Frequencies -- 1475.7215 1488.4086 1489.9646 Red. masses -- 1.0481 1.0466 1.0413 Frc consts -- 1.3448 1.3660 1.3620 IR Inten -- 0.0661 0.0926 0.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.04 6 1 0.05 0.03 0.01 0.01 0.02 -0.09 0.12 0.01 0.48 7 1 0.01 0.06 -0.02 0.06 -0.01 -0.06 -0.12 0.32 0.09 8 1 0.03 0.03 0.02 0.04 0.10 0.03 0.09 -0.32 0.01 9 6 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.04 10 1 -0.01 0.06 0.02 -0.06 -0.01 0.06 0.12 0.32 -0.09 11 1 -0.05 0.03 -0.01 -0.01 0.02 0.09 -0.12 0.01 -0.48 12 1 -0.03 0.03 -0.02 -0.04 0.10 -0.03 -0.09 -0.32 -0.01 13 6 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 0.27 0.03 -0.14 0.19 0.02 -0.09 0.02 0.00 -0.01 15 1 0.00 0.45 0.00 0.00 0.31 0.00 0.00 0.03 0.00 16 1 -0.27 0.03 0.14 -0.19 0.02 0.09 -0.02 0.00 0.01 17 6 -0.02 0.01 -0.02 0.03 0.01 -0.01 0.01 0.00 0.00 18 1 0.23 -0.22 0.22 0.02 0.23 -0.02 0.00 0.05 -0.01 19 1 -0.10 0.11 0.19 -0.06 -0.32 0.18 -0.01 -0.06 0.03 20 1 0.22 -0.07 -0.18 -0.43 -0.03 0.03 -0.09 0.00 0.01 21 6 0.02 0.01 0.02 -0.03 0.01 0.01 -0.01 0.00 0.00 22 1 -0.22 -0.07 0.18 0.43 -0.03 -0.03 0.09 0.00 -0.01 23 1 0.10 0.11 -0.19 0.06 -0.32 -0.18 0.01 -0.06 -0.03 24 1 -0.23 -0.22 -0.22 -0.02 0.23 0.02 0.00 0.05 0.01 43 44 45 A A A Frequencies -- 1491.2998 1498.2293 1501.4770 Red. masses -- 1.0497 1.1257 1.0545 Frc consts -- 1.3754 1.4888 1.4007 IR Inten -- 0.0718 0.9975 16.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 6 0.00 -0.02 0.00 -0.02 -0.07 -0.01 -0.03 0.01 0.00 6 1 0.11 0.08 -0.01 0.39 0.26 0.10 -0.14 -0.10 0.06 7 1 -0.04 0.10 0.03 -0.12 0.41 0.06 0.24 -0.01 -0.27 8 1 -0.04 0.08 -0.01 -0.05 0.18 0.00 0.35 -0.04 0.15 9 6 0.00 0.02 0.00 -0.02 0.07 -0.01 0.03 0.01 0.00 10 1 -0.04 -0.10 0.03 -0.12 -0.41 0.06 -0.24 -0.01 0.27 11 1 0.11 -0.08 -0.01 0.39 -0.26 0.10 0.14 -0.10 -0.06 12 1 -0.04 -0.08 -0.01 -0.05 -0.18 0.00 -0.35 -0.04 -0.15 13 6 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 0.02 0.00 14 1 -0.02 -0.28 0.38 0.00 0.11 -0.15 -0.20 -0.02 0.08 15 1 -0.16 0.00 -0.20 0.07 0.00 0.08 0.00 -0.30 0.00 16 1 -0.02 0.28 0.38 0.00 -0.11 -0.15 0.20 -0.02 -0.08 17 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 18 1 -0.17 -0.04 -0.13 0.03 0.00 0.02 0.15 -0.02 0.12 19 1 0.11 0.15 -0.26 -0.02 -0.02 0.05 -0.09 -0.03 0.18 20 1 0.19 0.07 0.09 -0.03 -0.01 -0.01 -0.03 -0.06 -0.09 21 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 22 1 0.19 -0.07 0.09 -0.03 0.01 -0.01 0.03 -0.06 0.09 23 1 0.11 -0.15 -0.26 -0.02 0.02 0.05 0.09 -0.03 -0.18 24 1 -0.17 0.04 -0.13 0.03 0.00 0.02 -0.15 -0.02 -0.12 46 47 48 A A A Frequencies -- 1501.8571 1504.2168 1515.5755 Red. masses -- 1.0557 1.0562 1.1224 Frc consts -- 1.4029 1.4080 1.5190 IR Inten -- 14.3112 1.1077 3.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.06 0.00 0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.11 0.00 0.24 4 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 5 6 0.00 0.02 -0.04 -0.02 0.01 0.00 0.03 0.02 -0.01 6 1 -0.02 -0.08 0.50 -0.13 -0.10 0.06 0.01 0.01 0.02 7 1 -0.07 0.20 0.04 0.18 -0.03 -0.20 -0.18 -0.08 0.22 8 1 0.14 -0.41 0.02 0.26 -0.07 0.11 -0.24 -0.12 -0.12 9 6 0.00 -0.02 -0.04 0.02 0.01 0.00 0.03 -0.02 -0.01 10 1 -0.07 -0.20 0.04 -0.18 -0.03 0.20 -0.18 0.08 0.22 11 1 -0.02 0.08 0.50 0.13 -0.10 -0.06 0.01 -0.01 0.02 12 1 0.14 0.41 0.02 -0.26 -0.07 -0.11 -0.24 0.12 -0.12 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 14 1 -0.01 -0.04 0.05 0.22 0.02 -0.09 0.03 0.08 -0.14 15 1 -0.03 0.00 -0.03 0.00 0.33 0.00 0.10 0.00 0.12 16 1 -0.01 0.04 0.05 -0.22 0.02 0.09 0.03 -0.08 -0.14 17 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 18 1 0.01 -0.01 0.01 -0.21 0.00 -0.17 -0.20 0.19 -0.19 19 1 -0.01 0.01 0.01 0.13 0.08 -0.27 0.10 -0.12 -0.22 20 1 0.01 -0.01 -0.01 0.10 0.08 0.12 -0.14 0.09 0.18 21 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 22 1 0.01 0.01 -0.01 -0.10 0.08 -0.12 -0.14 -0.09 0.18 23 1 -0.01 -0.01 0.01 -0.13 0.08 0.27 0.10 0.12 -0.22 24 1 0.01 0.01 0.01 0.21 0.00 0.17 -0.20 -0.19 -0.19 49 50 51 A A A Frequencies -- 1521.6199 1525.0640 3000.9492 Red. masses -- 1.0862 1.0746 1.0342 Frc consts -- 1.4817 1.4726 5.4874 IR Inten -- 0.9815 9.6841 44.6417 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 -0.06 0.00 0.02 0.00 0.00 0.00 2 8 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 0.00 0.18 0.05 0.00 -0.11 0.00 0.00 0.00 4 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.01 0.01 0.01 0.00 0.03 0.01 -0.01 6 1 -0.05 -0.05 0.04 -0.04 -0.02 0.01 0.14 -0.16 -0.03 7 1 0.25 0.11 -0.30 -0.02 -0.05 0.03 -0.34 -0.02 -0.33 8 1 0.36 0.09 0.17 -0.03 -0.05 -0.02 -0.18 -0.01 0.44 9 6 -0.03 0.01 0.01 0.01 -0.01 0.00 -0.03 0.01 0.01 10 1 0.25 -0.11 -0.30 -0.02 0.05 0.03 0.34 -0.02 0.33 11 1 -0.05 0.05 0.04 -0.04 0.02 0.01 -0.14 -0.16 0.03 12 1 0.36 -0.09 0.17 -0.03 0.05 -0.02 0.18 -0.01 -0.44 13 6 -0.02 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 14 1 0.01 0.07 -0.11 -0.02 0.22 -0.28 0.00 0.00 0.00 15 1 0.07 0.00 0.09 0.12 0.00 0.13 0.00 0.00 0.00 16 1 0.01 -0.07 -0.11 -0.02 -0.22 -0.28 0.00 0.00 0.00 17 6 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 18 1 -0.15 0.10 -0.14 -0.06 -0.21 -0.02 0.00 0.00 0.00 19 1 0.08 -0.04 -0.18 0.06 0.32 -0.17 0.00 0.00 0.00 20 1 -0.04 0.07 0.12 0.39 0.05 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 22 1 -0.04 -0.07 0.12 0.39 -0.05 0.02 0.00 0.00 0.00 23 1 0.08 0.04 -0.18 0.06 -0.32 -0.17 0.00 0.00 0.00 24 1 -0.15 -0.10 -0.14 -0.06 0.21 -0.02 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3007.3278 3037.4721 3040.9564 Red. masses -- 1.0357 1.0346 1.0349 Frc consts -- 5.5189 5.6242 5.6386 IR Inten -- 78.6240 26.8668 23.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.13 -0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 -0.03 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.18 -0.02 0.44 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.03 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 0.16 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.02 0.44 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.14 0.10 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 -0.14 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.14 0.10 17 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.28 -0.01 -0.30 -0.26 0.01 0.28 19 1 0.00 0.00 0.00 -0.40 0.01 -0.17 0.39 -0.01 0.16 20 1 0.00 0.00 0.00 0.04 -0.30 0.22 -0.04 0.29 -0.21 21 6 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.02 22 1 0.00 0.00 0.00 -0.04 -0.30 -0.22 -0.04 -0.29 -0.21 23 1 0.00 0.00 0.00 0.40 0.01 0.17 0.39 0.01 0.16 24 1 0.00 0.00 0.00 -0.28 -0.01 0.30 -0.26 -0.01 0.28 55 56 57 A A A Frequencies -- 3051.1875 3057.8154 3064.4885 Red. masses -- 1.0352 1.1038 1.1062 Frc consts -- 5.6782 6.0809 6.1209 IR Inten -- 16.1810 83.8206 0.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.00 -0.07 6 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 7 1 0.00 0.00 0.00 0.37 0.02 0.33 0.37 0.01 0.33 8 1 0.00 0.00 0.01 -0.20 -0.01 0.45 -0.20 -0.01 0.45 9 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 0.00 0.07 10 1 0.00 0.00 0.00 0.37 -0.02 0.33 -0.37 0.01 -0.33 11 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.02 12 1 0.00 0.00 0.01 -0.20 0.01 0.45 0.20 -0.01 -0.45 13 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.44 0.31 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.39 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.44 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.10 0.07 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.10 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3110.5526 3116.0565 3122.5960 Red. masses -- 1.1023 1.1016 1.1033 Frc consts -- 6.2839 6.3019 6.3384 IR Inten -- 0.5112 54.6814 7.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 14 1 0.00 0.02 0.01 -0.01 -0.06 -0.04 -0.02 -0.16 -0.11 15 1 0.00 0.00 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 16 1 0.00 0.02 -0.01 -0.01 0.06 -0.04 0.02 -0.16 0.11 17 6 -0.06 0.01 0.01 0.06 -0.01 -0.01 0.00 -0.04 0.05 18 1 0.31 -0.01 -0.36 -0.30 0.01 0.35 0.22 -0.02 -0.23 19 1 0.47 0.00 0.21 -0.46 0.00 -0.21 -0.17 -0.01 -0.06 20 1 0.00 -0.07 0.05 0.00 0.09 -0.06 -0.06 0.47 -0.32 21 6 0.06 0.01 -0.01 0.06 0.01 -0.01 0.00 -0.04 -0.05 22 1 0.00 -0.07 -0.05 0.00 -0.09 -0.06 0.06 0.47 0.32 23 1 -0.47 0.00 -0.21 -0.46 0.00 -0.21 0.17 -0.01 0.06 24 1 -0.31 -0.01 0.36 -0.30 -0.01 0.35 -0.22 -0.02 0.23 61 62 63 A A A Frequencies -- 3124.3165 3130.8759 3131.1269 Red. masses -- 1.1025 1.1024 1.1021 Frc consts -- 6.3409 6.3670 6.3660 IR Inten -- 8.5261 36.0196 55.3404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.04 0.00 -0.09 0.00 -0.03 0.00 0.07 14 1 0.03 0.17 0.11 0.08 0.54 0.40 -0.05 -0.30 -0.19 15 1 -0.28 0.00 0.27 0.00 -0.02 0.00 0.49 0.00 -0.48 16 1 0.03 -0.17 0.11 -0.08 0.54 -0.40 -0.05 0.30 -0.19 17 6 0.01 -0.03 0.05 0.00 -0.01 0.01 -0.01 -0.02 0.03 18 1 0.17 -0.02 -0.18 0.05 0.00 -0.06 0.16 -0.01 -0.18 19 1 -0.19 -0.01 -0.07 -0.06 0.00 -0.03 -0.02 0.00 0.00 20 1 -0.06 0.43 -0.30 -0.02 0.14 -0.09 -0.03 0.22 -0.15 21 6 0.01 0.03 0.05 0.00 -0.01 -0.01 -0.01 0.02 0.03 22 1 -0.06 -0.43 -0.30 0.02 0.14 0.09 -0.03 -0.22 -0.15 23 1 -0.19 0.01 -0.07 0.06 0.00 0.03 -0.02 0.00 0.00 24 1 0.17 0.02 -0.18 -0.05 0.00 0.06 0.16 0.01 -0.18 64 65 66 A A A Frequencies -- 3143.3640 3144.7382 3722.5845 Red. masses -- 1.0987 1.0997 1.0671 Frc consts -- 6.3964 6.4074 8.7128 IR Inten -- 16.4519 18.7451 485.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.36 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.04 -0.01 0.05 -0.04 -0.01 0.00 0.00 0.00 6 1 -0.42 0.52 0.08 -0.42 0.52 0.08 0.00 0.00 0.00 7 1 -0.10 -0.01 -0.10 -0.10 -0.01 -0.10 0.01 0.00 0.00 8 1 -0.04 -0.01 0.13 -0.04 -0.01 0.13 0.00 0.00 0.00 9 6 -0.05 -0.04 0.01 0.05 0.04 -0.01 0.00 0.00 0.00 10 1 0.10 -0.01 0.10 -0.10 0.01 -0.10 0.01 0.00 0.00 11 1 0.42 0.52 -0.08 -0.42 -0.52 0.08 0.00 0.00 0.00 12 1 0.04 -0.01 -0.13 -0.04 0.01 0.13 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 120.11503 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 570.472842053.961202216.35185 X 0.99998 0.00000 -0.00640 Y 0.00000 1.00000 0.00000 Z 0.00640 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15183 0.04217 0.03908 Rotational constants (GHZ): 3.16359 0.87866 0.81428 Zero-point vibrational energy 572944.8 (Joules/Mol) 136.93710 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.61 43.19 61.05 87.72 106.09 (Kelvin) 189.24 293.26 302.36 363.96 390.88 408.43 499.80 506.30 609.11 614.92 684.09 695.16 984.53 1098.54 1321.88 1345.12 1380.75 1386.37 1389.46 1504.86 1517.40 1634.22 1689.18 1736.93 1751.08 1760.76 1811.89 1823.60 1846.14 2009.45 2013.21 2043.18 2075.89 2113.00 2123.23 2141.49 2143.72 2145.65 2155.62 2160.29 2160.83 2164.23 2180.57 2189.27 2194.22 4317.69 4326.87 4370.24 4375.25 4389.97 4399.51 4409.11 4475.39 4483.30 4492.71 4495.19 4504.63 4504.99 4522.59 4524.57 5355.96 Zero-point correction= 0.218223 (Hartree/Particle) Thermal correction to Energy= 0.230934 Thermal correction to Enthalpy= 0.231879 Thermal correction to Gibbs Free Energy= 0.176885 Sum of electronic and zero-point Energies= -388.527034 Sum of electronic and thermal Energies= -388.514323 Sum of electronic and thermal Enthalpies= -388.513379 Sum of electronic and thermal Free Energies= -388.568372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.913 42.463 115.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.342 Vibrational 143.136 36.501 46.137 Vibration 1 0.593 1.987 7.499 Vibration 2 0.594 1.984 5.828 Vibration 3 0.595 1.980 5.142 Vibration 4 0.597 1.973 4.426 Vibration 5 0.599 1.966 4.051 Vibration 6 0.612 1.922 2.924 Vibration 7 0.639 1.834 2.098 Vibration 8 0.642 1.825 2.042 Vibration 9 0.664 1.758 1.710 Vibration 10 0.675 1.725 1.586 Vibration 11 0.682 1.704 1.510 Vibration 12 0.725 1.581 1.178 Vibration 13 0.728 1.571 1.158 Vibration 14 0.786 1.419 0.881 Vibration 15 0.789 1.411 0.867 Vibration 16 0.832 1.304 0.722 Vibration 17 0.839 1.287 0.702 Q Log10(Q) Ln(Q) Total Bot 0.435189D-81 -81.361322 -187.341367 Total V=0 0.103312D+20 19.014153 43.781705 Vib (Bot) 0.145797D-94 -94.836252 -218.368541 Vib (Bot) 1 0.160154D+02 1.204537 2.773548 Vib (Bot) 2 0.689716D+01 0.838671 1.931110 Vib (Bot) 3 0.487550D+01 0.688019 1.584223 Vib (Bot) 4 0.338662D+01 0.529766 1.219832 Vib (Bot) 5 0.279553D+01 0.446464 1.028022 Vib (Bot) 6 0.154937D+01 0.190155 0.437848 Vib (Bot) 7 0.976836D+00 -0.010178 -0.023437 Vib (Bot) 8 0.945064D+00 -0.024539 -0.056502 Vib (Bot) 9 0.770438D+00 -0.113262 -0.260796 Vib (Bot) 10 0.710756D+00 -0.148279 -0.341426 Vib (Bot) 11 0.675887D+00 -0.170126 -0.391730 Vib (Bot) 12 0.532024D+00 -0.274068 -0.631066 Vib (Bot) 13 0.523660D+00 -0.280951 -0.646914 Vib (Bot) 14 0.413693D+00 -0.383322 -0.882631 Vib (Bot) 15 0.408509D+00 -0.388799 -0.895242 Vib (Bot) 16 0.353119D+00 -0.452079 -1.040951 Vib (Bot) 17 0.345209D+00 -0.461918 -1.063606 Vib (V=0) 0.346116D+06 5.539222 12.754530 Vib (V=0) 1 0.165232D+02 1.218093 2.804763 Vib (V=0) 2 0.741526D+01 0.870127 2.003540 Vib (V=0) 3 0.540107D+01 0.732480 1.686598 Vib (V=0) 4 0.392333D+01 0.593655 1.366941 Vib (V=0) 5 0.333989D+01 0.523732 1.205938 Vib (V=0) 6 0.212805D+01 0.327982 0.755206 Vib (V=0) 7 0.159736D+01 0.203404 0.468355 Vib (V=0) 8 0.156918D+01 0.195673 0.450553 Vib (V=0) 9 0.141846D+01 0.151818 0.349574 Vib (V=0) 10 0.136901D+01 0.136406 0.314086 Vib (V=0) 11 0.134073D+01 0.127341 0.293212 Vib (V=0) 12 0.123010D+01 0.089941 0.207098 Vib (V=0) 13 0.122403D+01 0.087792 0.202149 Vib (V=0) 14 0.114895D+01 0.060303 0.138852 Vib (V=0) 15 0.114566D+01 0.059056 0.135983 Vib (V=0) 16 0.111212D+01 0.046152 0.106270 Vib (V=0) 17 0.110759D+01 0.044380 0.102189 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517430D+08 7.713851 17.761799 Rotational 0.576872D+06 5.761079 13.265375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000038 0.000000004 0.000000208 2 8 0.000000027 0.000000002 -0.000000067 3 1 0.000000267 -0.000000006 0.000000087 4 8 -0.000000027 0.000000011 -0.000000216 5 6 0.000000049 0.000000034 -0.000000330 6 1 0.000000006 0.000000010 -0.000000256 7 1 -0.000000062 -0.000000005 -0.000000423 8 1 0.000000132 0.000000018 -0.000000372 9 6 0.000000045 -0.000000027 -0.000000330 10 1 -0.000000064 0.000000020 -0.000000425 11 1 0.000000007 -0.000000003 -0.000000254 12 1 0.000000138 -0.000000001 -0.000000375 13 6 0.000000080 -0.000000017 0.000000327 14 1 0.000000150 -0.000000016 0.000000377 15 1 0.000000008 -0.000000009 0.000000460 16 1 0.000000156 0.000000005 0.000000375 17 6 -0.000000110 -0.000000034 0.000000137 18 1 -0.000000165 -0.000000010 0.000000265 19 1 -0.000000140 0.000000013 0.000000039 20 1 -0.000000022 -0.000000002 0.000000168 21 6 -0.000000108 -0.000000003 0.000000120 22 1 -0.000000009 0.000000018 0.000000164 23 1 -0.000000159 0.000000000 0.000000034 24 1 -0.000000161 -0.000000002 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000460 RMS 0.000000176 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000331 RMS 0.000000037 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00061 0.00166 0.00234 0.00334 Eigenvalues --- 0.00363 0.00408 0.00525 0.00560 0.00993 Eigenvalues --- 0.01834 0.02094 0.04254 0.04427 0.04449 Eigenvalues --- 0.04486 0.04587 0.04608 0.04651 0.06299 Eigenvalues --- 0.06356 0.06364 0.06418 0.06590 0.06624 Eigenvalues --- 0.12005 0.12031 0.12225 0.12444 0.12649 Eigenvalues --- 0.12921 0.13890 0.13911 0.14719 0.14758 Eigenvalues --- 0.14925 0.15173 0.17718 0.17914 0.18133 Eigenvalues --- 0.18316 0.19104 0.19162 0.20008 0.27569 Eigenvalues --- 0.28294 0.30046 0.32477 0.32495 0.32686 Eigenvalues --- 0.32803 0.33619 0.33766 0.33807 0.34004 Eigenvalues --- 0.34117 0.34118 0.34415 0.34476 0.34612 Eigenvalues --- 0.34643 0.34705 0.38512 0.39682 0.40421 Eigenvalues --- 0.51568 Angle between quadratic step and forces= 81.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68722 0.00000 0.00000 0.00000 0.00000 2.68722 R2 2.87536 0.00000 0.00000 0.00000 0.00000 2.87536 R3 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R4 2.88923 0.00000 0.00000 0.00000 0.00000 2.88923 R5 1.82621 0.00000 0.00000 0.00000 0.00000 1.82621 R6 3.56294 0.00000 0.00000 0.00000 0.00000 3.56294 R7 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R8 2.65889 0.00000 0.00000 0.00000 0.00000 2.65889 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R11 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R13 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R16 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R17 2.05981 0.00000 0.00000 0.00000 0.00000 2.05981 R18 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 R19 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R20 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R21 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R22 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R23 2.06200 0.00000 0.00000 0.00000 0.00000 2.06200 A1 1.84768 0.00000 0.00000 0.00000 0.00000 1.84768 A2 1.91459 0.00000 0.00000 0.00000 0.00000 1.91459 A3 1.91459 0.00000 0.00000 0.00000 0.00000 1.91458 A4 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93083 0.00000 0.00000 0.00000 0.00000 1.93083 A6 1.92392 0.00000 0.00000 0.00000 0.00000 1.92392 A7 1.88376 0.00000 0.00000 0.00000 0.00000 1.88376 A8 2.00961 0.00000 0.00000 -0.00001 -0.00001 2.00960 A9 2.00962 0.00000 0.00000 0.00001 0.00001 2.00963 A10 1.97661 0.00000 0.00000 0.00000 0.00000 1.97661 A11 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A12 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A13 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A14 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A15 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A16 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A17 1.93682 0.00000 0.00000 0.00000 0.00000 1.93682 A18 1.87297 0.00000 0.00000 0.00000 0.00000 1.87297 A19 1.94009 0.00000 0.00000 0.00000 0.00000 1.94009 A20 1.90827 0.00000 0.00000 0.00000 0.00000 1.90827 A21 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A22 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A23 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A24 1.93420 0.00000 0.00000 0.00000 0.00000 1.93420 A25 1.92239 0.00000 0.00000 0.00000 0.00000 1.92239 A26 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A27 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A28 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A29 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A30 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A31 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A32 1.88619 0.00000 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File lengths (MBytes): RWF= 698 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 07:23:38 2016.