Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2079563/Gau-30759.inp" -scrdir="/scratch/2079563/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 30764. 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 30-Nov-2015 ****************************************** %mem=8gb %nprocshared=8 Will use up to 8 processors via shared memory. ---------------------------------------------------- # opt=verytight int=ultrafine freq m062x/aug-cc-pvtz ---------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 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=-55,75=-5/1,2,3; 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//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-55,75=-5/1,2,3; 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; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -2.70546 1.07849 0.17826 1 -2.37882 2.01748 -0.26159 1 -3.78412 0.96703 0.03123 1 -2.49579 1.08875 1.25348 8 -2.00329 0.03931 -0.45953 6 -2.37064 -1.23475 0.02118 1 -1.73214 -1.96477 -0.4707 1 -2.22268 -1.3007 1.10406 1 -3.41933 -1.44592 -0.20783 1 -0.16998 -0.18034 -1.01191 8 0.73861 -0.50275 -1.08944 6 1.48533 0.01699 0.00441 6 2.90164 -0.50362 -0.17677 1 3.55087 -0.1444 0.62188 1 2.90122 -1.59335 -0.1676 1 3.30017 -0.16805 -1.13375 6 0.89345 -0.48388 1.31999 1 -0.12135 -0.10088 1.44626 1 0.85613 -1.57357 1.31904 1 1.49121 -0.15335 2.17042 6 1.4612 1.54223 -0.03814 1 0.43467 1.90387 0.05538 1 2.04843 1.96842 0.77635 1 1.8658 1.89452 -0.98656 Add virtual bond connecting atoms H10 and O5 Dist= 3.64D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 estimate D2E/DX2 ! ! R2 R(1,3) 1.0943 estimate D2E/DX2 ! ! R3 R(1,4) 1.0955 estimate D2E/DX2 ! ! R4 R(1,5) 1.407 estimate D2E/DX2 ! ! R5 R(5,6) 1.4104 estimate D2E/DX2 ! ! R6 R(5,10) 1.9273 estimate D2E/DX2 ! ! R7 R(6,7) 1.0875 estimate D2E/DX2 ! ! R8 R(6,8) 1.0949 estimate D2E/DX2 ! ! R9 R(6,9) 1.094 estimate D2E/DX2 ! ! R10 R(10,11) 0.9672 estimate D2E/DX2 ! ! R11 R(11,12) 1.4228 estimate D2E/DX2 ! ! R12 R(12,13) 1.5198 estimate D2E/DX2 ! ! R13 R(12,17) 1.5271 estimate D2E/DX2 ! ! R14 R(12,21) 1.526 estimate D2E/DX2 ! ! R15 R(13,14) 1.0901 estimate D2E/DX2 ! ! R16 R(13,15) 1.0898 estimate D2E/DX2 ! ! R17 R(13,16) 1.0896 estimate D2E/DX2 ! ! R18 R(17,18) 1.092 estimate D2E/DX2 ! ! R19 R(17,19) 1.0903 estimate D2E/DX2 ! ! R20 R(17,20) 1.0908 estimate D2E/DX2 ! ! R21 R(21,22) 1.0924 estimate D2E/DX2 ! ! R22 R(21,23) 1.0908 estimate D2E/DX2 ! ! R23 R(21,24) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.2545 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3603 estimate D2E/DX2 ! ! A3 A(2,1,5) 107.7329 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7518 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.8408 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.8731 estimate D2E/DX2 ! ! A7 A(1,5,6) 112.5005 estimate D2E/DX2 ! ! A8 A(1,5,10) 133.5356 estimate D2E/DX2 ! ! A9 A(6,5,10) 104.0333 estimate D2E/DX2 ! ! A10 A(5,6,7) 107.417 estimate D2E/DX2 ! ! A11 A(5,6,8) 110.8729 estimate D2E/DX2 ! ! A12 A(5,6,9) 110.6523 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.1208 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.7899 estimate D2E/DX2 ! ! A15 A(8,6,9) 108.9621 estimate D2E/DX2 ! ! A16 A(5,10,11) 162.6611 estimate D2E/DX2 ! ! A17 A(10,11,12) 108.0378 estimate D2E/DX2 ! ! A18 A(11,12,13) 105.8023 estimate D2E/DX2 ! ! A19 A(11,12,17) 109.8222 estimate D2E/DX2 ! ! A20 A(11,12,21) 109.5954 estimate D2E/DX2 ! ! A21 A(13,12,17) 110.5821 estimate D2E/DX2 ! ! A22 A(13,12,21) 110.7192 estimate D2E/DX2 ! ! A23 A(17,12,21) 110.2257 estimate D2E/DX2 ! ! A24 A(12,13,14) 110.7805 estimate D2E/DX2 ! ! A25 A(12,13,15) 109.949 estimate D2E/DX2 ! ! A26 A(12,13,16) 109.8805 estimate D2E/DX2 ! ! A27 A(14,13,15) 108.879 estimate D2E/DX2 ! ! A28 A(14,13,16) 108.9124 estimate D2E/DX2 ! ! A29 A(15,13,16) 108.3907 estimate D2E/DX2 ! ! A30 A(12,17,18) 110.168 estimate D2E/DX2 ! ! A31 A(12,17,19) 109.8963 estimate D2E/DX2 ! ! A32 A(12,17,20) 111.0927 estimate D2E/DX2 ! ! A33 A(18,17,19) 108.5917 estimate D2E/DX2 ! ! A34 A(18,17,20) 108.2302 estimate D2E/DX2 ! ! A35 A(19,17,20) 108.8012 estimate D2E/DX2 ! ! A36 A(12,21,22) 110.0814 estimate D2E/DX2 ! ! A37 A(12,21,23) 111.1722 estimate D2E/DX2 ! ! A38 A(12,21,24) 109.9707 estimate D2E/DX2 ! ! A39 A(22,21,23) 108.2175 estimate D2E/DX2 ! ! A40 A(22,21,24) 108.4462 estimate D2E/DX2 ! ! A41 A(23,21,24) 108.8869 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -178.9177 estimate D2E/DX2 ! ! D2 D(2,1,5,10) 42.0025 estimate D2E/DX2 ! ! D3 D(3,1,5,6) -59.4335 estimate D2E/DX2 ! ! D4 D(3,1,5,10) 161.4867 estimate D2E/DX2 ! ! D5 D(4,1,5,6) 61.4503 estimate D2E/DX2 ! ! D6 D(4,1,5,10) -77.6295 estimate D2E/DX2 ! ! D7 D(1,5,6,7) -175.9418 estimate D2E/DX2 ! ! D8 D(1,5,6,8) -56.7958 estimate D2E/DX2 ! ! D9 D(1,5,6,9) 64.2267 estimate D2E/DX2 ! ! D10 D(10,5,6,7) -25.2464 estimate D2E/DX2 ! ! D11 D(10,5,6,8) 93.8996 estimate D2E/DX2 ! ! D12 D(10,5,6,9) -145.0779 estimate D2E/DX2 ! ! D13 D(1,5,10,11) 115.7368 estimate D2E/DX2 ! ! D14 D(6,5,10,11) -25.6718 estimate D2E/DX2 ! ! D15 D(5,10,11,12) -78.1272 estimate D2E/DX2 ! ! D16 D(10,11,12,13) -179.2804 estimate D2E/DX2 ! ! D17 D(10,11,12,17) 61.3539 estimate D2E/DX2 ! ! D18 D(10,11,12,21) -59.8715 estimate D2E/DX2 ! ! D19 D(11,12,13,14) 179.5856 estimate D2E/DX2 ! ! D20 D(11,12,13,15) -60.0226 estimate D2E/DX2 ! ! D21 D(11,12,13,16) 59.1967 estimate D2E/DX2 ! ! D22 D(17,12,13,14) -61.5508 estimate D2E/DX2 ! ! D23 D(17,12,13,15) 58.841 estimate D2E/DX2 ! ! D24 D(17,12,13,16) 178.0604 estimate D2E/DX2 ! ! D25 D(21,12,13,14) 60.9197 estimate D2E/DX2 ! ! D26 D(21,12,13,15) -178.6884 estimate D2E/DX2 ! ! D27 D(21,12,13,16) -59.4691 estimate D2E/DX2 ! ! D28 D(11,12,17,18) -63.9624 estimate D2E/DX2 ! ! D29 D(11,12,17,19) 55.6505 estimate D2E/DX2 ! ! D30 D(11,12,17,20) 176.1119 estimate D2E/DX2 ! ! D31 D(13,12,17,18) 179.642 estimate D2E/DX2 ! ! D32 D(13,12,17,19) -60.745 estimate D2E/DX2 ! ! D33 D(13,12,17,20) 59.7164 estimate D2E/DX2 ! ! D34 D(21,12,17,18) 56.8835 estimate D2E/DX2 ! ! D35 D(21,12,17,19) 176.4965 estimate D2E/DX2 ! ! D36 D(21,12,17,20) -63.0421 estimate D2E/DX2 ! ! D37 D(11,12,21,22) 61.5431 estimate D2E/DX2 ! ! D38 D(11,12,21,23) -178.5527 estimate D2E/DX2 ! ! D39 D(11,12,21,24) -57.8829 estimate D2E/DX2 ! ! D40 D(13,12,21,22) 177.8834 estimate D2E/DX2 ! ! D41 D(13,12,21,23) -62.2124 estimate D2E/DX2 ! ! D42 D(13,12,21,24) 58.4574 estimate D2E/DX2 ! ! D43 D(17,12,21,22) -59.4386 estimate D2E/DX2 ! ! D44 D(17,12,21,23) 60.4656 estimate D2E/DX2 ! ! D45 D(17,12,21,24) -178.8646 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 -2.705456 1.078489 0.178261 2 1 0 -2.378820 2.017482 -0.261591 3 1 0 -3.784120 0.967031 0.031231 4 1 0 -2.495785 1.088747 1.253481 5 8 0 -2.003292 0.039311 -0.459534 6 6 0 -2.370637 -1.234747 0.021178 7 1 0 -1.732135 -1.964770 -0.470697 8 1 0 -2.222678 -1.300699 1.104056 9 1 0 -3.419330 -1.445924 -0.207832 10 1 0 -0.169975 -0.180344 -1.011909 11 8 0 0.738607 -0.502745 -1.089436 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503620 -0.176767 14 1 0 3.550872 -0.144398 0.621879 15 1 0 2.901223 -1.593350 -0.167595 16 1 0 3.300174 -0.168047 -1.133747 17 6 0 0.893449 -0.483883 1.319990 18 1 0 -0.121347 -0.100884 1.446261 19 1 0 0.856129 -1.573573 1.319040 20 1 0 1.491207 -0.153348 2.170418 21 6 0 1.461201 1.542232 -0.038139 22 1 0 0.434673 1.903865 0.055377 23 1 0 2.048426 1.968416 0.776345 24 1 0 1.865801 1.894521 -0.986563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778781 0.000000 4 H 1.095521 1.780919 1.780033 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342614 3.264509 2.616460 2.633032 1.410408 7 H 3.260357 4.039834 3.613590 3.588860 2.022373 8 H 2.598212 3.591615 2.954937 2.409641 2.070886 9 H 2.651668 3.616729 2.452055 3.068050 2.067472 10 H 3.070803 3.205060 3.932767 3.485968 1.927282 11 O 3.996114 4.093314 4.885816 4.299232 2.865067 12 C 4.326629 4.359405 5.354478 4.307916 3.519410 13 C 5.836831 5.852039 6.848753 5.806324 4.942980 14 H 6.390140 6.373028 7.442194 6.203356 5.661443 15 H 6.220385 6.397327 7.161626 6.191995 5.177362 16 H 6.272385 6.147208 7.268617 6.393084 5.350169 17 C 4.086156 4.412026 5.064159 3.736910 3.439701 18 H 3.110685 3.535593 4.069233 2.662770 2.682056 19 H 4.584724 5.085171 5.444725 4.281072 3.733766 20 H 4.806047 5.060067 5.801762 4.275474 4.377818 21 C 4.197966 3.875765 5.277221 4.187084 3.799876 22 H 3.249116 2.833570 4.321626 3.269167 3.112132 23 H 4.873302 4.547552 5.964609 4.653099 4.654596 24 H 4.787391 4.307843 5.815303 4.968954 4.323129 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093983 1.784636 1.781605 0.000000 10 H 2.649896 2.432577 3.153743 3.578623 0.000000 11 O 3.381817 2.936822 3.770590 4.353763 0.967199 12 C 4.054088 3.808568 4.085935 5.122585 1.952407 13 C 5.326405 4.867565 5.341763 6.390893 3.199494 14 H 6.050948 5.693649 5.907910 7.139055 4.063897 15 H 5.287413 4.658093 5.287448 6.322400 3.484496 16 H 5.884709 5.384420 6.065687 6.902320 3.472309 17 C 3.592348 3.506177 3.228632 4.675449 2.580845 18 H 2.894100 3.121448 2.443819 3.927066 2.459935 19 H 3.494462 3.171010 3.098343 4.541716 2.902981 20 H 4.550000 4.543861 4.030693 5.607156 3.589911 21 C 4.732665 4.762727 4.791433 5.725160 2.564416 22 H 4.209729 4.465215 4.293073 5.113091 2.418393 23 H 5.509868 5.596223 5.388584 6.520941 3.568799 24 H 5.362394 5.301452 5.594263 6.300603 2.906904 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519794 0.000000 14 H 3.311472 2.161889 1.090130 0.000000 15 H 2.591547 2.151167 1.089769 1.773351 0.000000 16 H 2.583721 2.150184 1.089611 1.773593 1.767512 17 C 2.414470 1.527070 2.504693 2.768484 2.734041 18 H 2.707540 2.162000 3.454684 3.763867 3.737367 19 H 2.638416 2.157320 2.750698 3.128932 2.528415 20 H 3.363797 2.172701 2.760666 2.576873 3.086755 21 C 2.410249 1.526028 2.505909 2.765334 3.452868 22 H 2.682302 2.160275 3.454820 3.771870 4.285335 23 H 3.362053 2.172792 2.783407 2.597150 3.782124 24 H 2.651044 2.156830 2.734923 3.095762 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451507 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090778 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721715 3.451998 2.784532 22 H 3.730674 2.740632 2.502546 3.723848 3.133973 23 H 3.127267 2.764650 3.072248 3.776477 2.599195 24 H 2.516600 3.452892 3.721429 4.285198 3.781616 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090803 1.768661 0.000000 24 H 1.089641 1.770269 1.773882 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 -2.705456 1.078489 0.178261 2 1 0 -2.378820 2.017482 -0.261591 3 1 0 -3.784120 0.967031 0.031231 4 1 0 -2.495785 1.088747 1.253481 5 8 0 -2.003292 0.039311 -0.459534 6 6 0 -2.370637 -1.234747 0.021178 7 1 0 -1.732135 -1.964770 -0.470697 8 1 0 -2.222678 -1.300699 1.104056 9 1 0 -3.419330 -1.445924 -0.207832 10 1 0 -0.169975 -0.180344 -1.011909 11 8 0 0.738607 -0.502745 -1.089436 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503620 -0.176767 14 1 0 3.550872 -0.144398 0.621879 15 1 0 2.901223 -1.593350 -0.167595 16 1 0 3.300174 -0.168047 -1.133747 17 6 0 0.893449 -0.483883 1.319990 18 1 0 -0.121347 -0.100884 1.446261 19 1 0 0.856129 -1.573573 1.319040 20 1 0 1.491207 -0.153348 2.170418 21 6 0 1.461201 1.542232 -0.038139 22 1 0 0.434673 1.903865 0.055377 23 1 0 2.048426 1.968416 0.776345 24 1 0 1.865801 1.894521 -0.986563 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397485 0.9356486 0.8694387 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 426.8969021478 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -388.679178303 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0055 ********************************************************************** 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 -- -19.64866 -19.59426 -10.59191 -10.58784 -10.58172 Alpha occ. eigenvalues -- -10.51699 -10.51572 -10.51096 -1.18086 -1.12434 Alpha occ. eigenvalues -- -0.88089 -0.83393 -0.77695 -0.77597 -0.74455 Alpha occ. eigenvalues -- -0.64054 -0.57349 -0.57048 -0.56420 -0.54905 Alpha occ. eigenvalues -- -0.51552 -0.51315 -0.47799 -0.47215 -0.45826 Alpha occ. eigenvalues -- -0.45332 -0.43694 -0.42210 -0.41345 -0.41138 Alpha occ. eigenvalues -- -0.40376 -0.36801 -0.35156 -0.32837 Alpha virt. eigenvalues -- -0.00915 0.00335 0.00561 0.01026 0.02076 Alpha virt. eigenvalues -- 0.02213 0.02467 0.03000 0.03138 0.04216 Alpha virt. eigenvalues -- 0.04412 0.04884 0.05015 0.05438 0.06366 Alpha virt. eigenvalues -- 0.06931 0.07153 0.07964 0.08308 0.08920 Alpha virt. eigenvalues -- 0.09142 0.09512 0.09878 0.10087 0.10250 Alpha virt. eigenvalues -- 0.10535 0.10732 0.11034 0.11462 0.11597 Alpha virt. eigenvalues -- 0.11987 0.12192 0.12591 0.13104 0.13340 Alpha virt. eigenvalues -- 0.13640 0.13961 0.14968 0.15248 0.15949 Alpha virt. eigenvalues -- 0.16495 0.16598 0.17260 0.17772 0.18305 Alpha virt. eigenvalues -- 0.18906 0.19741 0.20260 0.21020 0.21196 Alpha virt. eigenvalues -- 0.21663 0.21856 0.22791 0.23132 0.23780 Alpha virt. eigenvalues -- 0.23929 0.24678 0.24976 0.25699 0.25868 Alpha virt. eigenvalues -- 0.26274 0.26495 0.26906 0.27555 0.27621 Alpha virt. eigenvalues -- 0.28018 0.28517 0.28972 0.29229 0.29461 Alpha virt. eigenvalues -- 0.29777 0.30065 0.30608 0.31129 0.31694 Alpha virt. eigenvalues -- 0.32056 0.32393 0.32716 0.33084 0.33155 Alpha virt. eigenvalues -- 0.33401 0.33909 0.34199 0.34459 0.34777 Alpha virt. eigenvalues -- 0.35238 0.35524 0.36032 0.36144 0.36466 Alpha virt. eigenvalues -- 0.36724 0.37041 0.37788 0.37966 0.38077 Alpha virt. eigenvalues -- 0.38499 0.39246 0.39330 0.39659 0.40159 Alpha virt. eigenvalues -- 0.40430 0.40931 0.40981 0.41635 0.42011 Alpha virt. eigenvalues -- 0.42498 0.43310 0.43483 0.43956 0.44387 Alpha virt. eigenvalues -- 0.44811 0.45037 0.45632 0.46379 0.46706 Alpha virt. eigenvalues -- 0.47298 0.47643 0.48030 0.48848 0.49306 Alpha virt. eigenvalues -- 0.49757 0.50450 0.51013 0.51333 0.51387 Alpha virt. eigenvalues -- 0.51785 0.52203 0.52334 0.53406 0.54155 Alpha virt. eigenvalues -- 0.54523 0.54841 0.55129 0.55724 0.56530 Alpha virt. eigenvalues -- 0.57127 0.57610 0.57843 0.59114 0.59684 Alpha virt. eigenvalues -- 0.59855 0.60516 0.61632 0.62717 0.63459 Alpha virt. eigenvalues -- 0.64216 0.64998 0.66353 0.66674 0.67142 Alpha virt. eigenvalues -- 0.67571 0.67883 0.68043 0.69111 0.69354 Alpha virt. eigenvalues -- 0.69842 0.70437 0.70782 0.71585 0.71885 Alpha virt. eigenvalues -- 0.72010 0.72823 0.73204 0.73341 0.74156 Alpha virt. eigenvalues -- 0.75388 0.76309 0.76431 0.76973 0.77317 Alpha virt. eigenvalues -- 0.77656 0.78187 0.78879 0.79372 0.80221 Alpha virt. eigenvalues -- 0.80419 0.81119 0.81617 0.82460 0.82658 Alpha virt. eigenvalues -- 0.83444 0.83967 0.84230 0.85071 0.85329 Alpha virt. eigenvalues -- 0.85814 0.86329 0.87144 0.87769 0.88286 Alpha virt. eigenvalues -- 0.88725 0.89213 0.89477 0.89957 0.90709 Alpha virt. eigenvalues -- 0.91151 0.91298 0.92593 0.92798 0.93786 Alpha virt. eigenvalues -- 0.93987 0.94704 0.94862 0.95563 0.96256 Alpha virt. eigenvalues -- 0.96560 0.97062 0.98255 0.99036 0.99352 Alpha virt. eigenvalues -- 1.00327 1.00566 1.00715 1.01023 1.02696 Alpha virt. eigenvalues -- 1.02873 1.03031 1.03419 1.04513 1.04755 Alpha virt. eigenvalues -- 1.05518 1.05866 1.07129 1.08033 1.08501 Alpha virt. eigenvalues -- 1.09247 1.09959 1.10381 1.10869 1.11061 Alpha virt. eigenvalues -- 1.12073 1.12342 1.13199 1.13508 1.14145 Alpha virt. eigenvalues -- 1.14551 1.15291 1.15439 1.16098 1.16875 Alpha virt. eigenvalues -- 1.17254 1.18127 1.18304 1.19092 1.19368 Alpha virt. eigenvalues -- 1.21309 1.22032 1.22731 1.22924 1.23695 Alpha virt. eigenvalues -- 1.24390 1.25180 1.25534 1.26451 1.27307 Alpha virt. eigenvalues -- 1.27944 1.28462 1.28858 1.29964 1.30453 Alpha virt. eigenvalues -- 1.31144 1.31940 1.32535 1.32836 1.33965 Alpha virt. eigenvalues -- 1.34585 1.35452 1.36081 1.36489 1.37161 Alpha virt. eigenvalues -- 1.37769 1.38208 1.39275 1.40105 1.40655 Alpha virt. eigenvalues -- 1.42128 1.42275 1.42733 1.42788 1.43653 Alpha virt. eigenvalues -- 1.45055 1.45260 1.46031 1.46897 1.47081 Alpha virt. eigenvalues -- 1.47546 1.49194 1.49624 1.50213 1.50548 Alpha virt. eigenvalues -- 1.51141 1.51713 1.52313 1.53006 1.53316 Alpha virt. eigenvalues -- 1.53676 1.54190 1.55475 1.55886 1.56396 Alpha virt. eigenvalues -- 1.57070 1.57500 1.57842 1.58530 1.58873 Alpha virt. eigenvalues -- 1.59253 1.60151 1.60833 1.61320 1.61933 Alpha virt. eigenvalues -- 1.62676 1.62970 1.63486 1.64236 1.65049 Alpha virt. eigenvalues -- 1.65658 1.66035 1.67213 1.67687 1.68354 Alpha virt. eigenvalues -- 1.69265 1.70092 1.70883 1.71672 1.71964 Alpha virt. eigenvalues -- 1.72501 1.73436 1.74004 1.74481 1.74943 Alpha virt. eigenvalues -- 1.76267 1.77393 1.78160 1.78941 1.79520 Alpha virt. eigenvalues -- 1.80055 1.80266 1.81413 1.82293 1.83597 Alpha virt. eigenvalues -- 1.84636 1.85448 1.86125 1.88060 1.88310 Alpha virt. eigenvalues -- 1.89004 1.89927 1.90897 1.91732 1.92497 Alpha virt. eigenvalues -- 1.93502 1.94271 1.94862 1.95978 1.97021 Alpha virt. eigenvalues -- 1.97587 1.98144 1.99430 1.99648 1.99865 Alpha virt. eigenvalues -- 2.01309 2.02049 2.02869 2.03956 2.04294 Alpha virt. eigenvalues -- 2.05539 2.06923 2.07383 2.07520 2.09380 Alpha virt. eigenvalues -- 2.10688 2.11644 2.12402 2.13208 2.14200 Alpha virt. eigenvalues -- 2.14298 2.15137 2.15685 2.16768 2.17420 Alpha virt. eigenvalues -- 2.18039 2.19605 2.21336 2.22859 2.23767 Alpha virt. eigenvalues -- 2.24753 2.26180 2.27921 2.28935 2.30187 Alpha virt. eigenvalues -- 2.31633 2.33682 2.34227 2.36532 2.37731 Alpha virt. eigenvalues -- 2.39353 2.40810 2.44128 2.47753 2.50200 Alpha virt. eigenvalues -- 2.51031 2.52614 2.52812 2.54400 2.56148 Alpha virt. eigenvalues -- 2.58086 2.60563 2.60853 2.65243 2.66201 Alpha virt. eigenvalues -- 2.67054 2.71823 2.73636 2.75676 2.76892 Alpha virt. eigenvalues -- 2.78848 2.81025 2.82392 2.83773 2.86243 Alpha virt. eigenvalues -- 2.90547 2.92572 2.93871 2.94506 2.97811 Alpha virt. eigenvalues -- 2.99814 3.01143 3.02426 3.03386 3.04541 Alpha virt. eigenvalues -- 3.06137 3.07951 3.10528 3.14113 3.16807 Alpha virt. eigenvalues -- 3.19308 3.20039 3.21016 3.22983 3.23866 Alpha virt. eigenvalues -- 3.24282 3.25709 3.26195 3.27587 3.29803 Alpha virt. eigenvalues -- 3.30428 3.31665 3.34223 3.34651 3.35386 Alpha virt. eigenvalues -- 3.37364 3.37792 3.38479 3.40906 3.41794 Alpha virt. eigenvalues -- 3.43218 3.43849 3.45027 3.45612 3.46863 Alpha virt. eigenvalues -- 3.47012 3.47767 3.49347 3.50506 3.51005 Alpha virt. eigenvalues -- 3.51334 3.52282 3.52623 3.53644 3.54041 Alpha virt. eigenvalues -- 3.54741 3.54955 3.56907 3.57424 3.57862 Alpha virt. eigenvalues -- 3.58300 3.58918 3.60496 3.61842 3.62517 Alpha virt. eigenvalues -- 3.63594 3.64462 3.65489 3.66745 3.67365 Alpha virt. eigenvalues -- 3.68016 3.68738 3.69637 3.70140 3.70303 Alpha virt. eigenvalues -- 3.73144 3.73348 3.74088 3.74825 3.75805 Alpha virt. eigenvalues -- 3.76492 3.79083 3.80012 3.81036 3.82651 Alpha virt. eigenvalues -- 3.82749 3.83247 3.85044 3.85825 3.86331 Alpha virt. eigenvalues -- 3.87506 3.89319 3.89930 3.90964 3.91096 Alpha virt. eigenvalues -- 3.92027 3.92739 3.93969 3.94224 3.94510 Alpha virt. eigenvalues -- 3.96017 3.97302 3.98496 3.98680 4.00504 Alpha virt. eigenvalues -- 4.01624 4.02521 4.03618 4.04352 4.05325 Alpha virt. eigenvalues -- 4.05818 4.06408 4.08049 4.08839 4.11380 Alpha virt. eigenvalues -- 4.12154 4.13983 4.16181 4.16723 4.18018 Alpha virt. eigenvalues -- 4.20859 4.21900 4.23679 4.24940 4.25287 Alpha virt. eigenvalues -- 4.26898 4.27746 4.28375 4.29946 4.30444 Alpha virt. eigenvalues -- 4.31964 4.32829 4.33464 4.34245 4.35687 Alpha virt. eigenvalues -- 4.36932 4.38603 4.39478 4.41760 4.44002 Alpha virt. eigenvalues -- 4.44515 4.45895 4.46376 4.48594 4.49400 Alpha virt. eigenvalues -- 4.51154 4.52575 4.53115 4.54001 4.55000 Alpha virt. eigenvalues -- 4.55489 4.56429 4.56808 4.57744 4.58943 Alpha virt. eigenvalues -- 4.60111 4.61704 4.64068 4.65281 4.66071 Alpha virt. eigenvalues -- 4.66924 4.68721 4.69755 4.70454 4.72033 Alpha virt. eigenvalues -- 4.73502 4.73942 4.74947 4.77055 4.78179 Alpha virt. eigenvalues -- 4.79039 4.80534 4.81745 4.83486 4.84415 Alpha virt. eigenvalues -- 4.87665 4.89156 4.90757 4.91204 4.92326 Alpha virt. eigenvalues -- 4.94134 4.94874 4.96081 4.97553 4.98058 Alpha virt. eigenvalues -- 4.98764 5.00192 5.01056 5.02256 5.03426 Alpha virt. eigenvalues -- 5.04131 5.06511 5.07737 5.09125 5.10486 Alpha virt. eigenvalues -- 5.12308 5.13274 5.15774 5.16730 5.18483 Alpha virt. eigenvalues -- 5.20606 5.21597 5.23029 5.24441 5.25694 Alpha virt. eigenvalues -- 5.26978 5.28993 5.30063 5.31361 5.32946 Alpha virt. eigenvalues -- 5.34619 5.35882 5.37225 5.38562 5.39017 Alpha virt. eigenvalues -- 5.40549 5.44833 5.45550 5.48328 5.49436 Alpha virt. eigenvalues -- 5.49933 5.51001 5.53561 5.59340 5.65486 Alpha virt. eigenvalues -- 5.66659 5.67647 5.68052 5.69170 5.69925 Alpha virt. eigenvalues -- 5.71707 5.73555 5.76538 5.77396 5.82439 Alpha virt. eigenvalues -- 5.84265 5.87033 5.90745 5.91408 5.94243 Alpha virt. eigenvalues -- 5.96555 5.98638 6.02188 6.18255 6.25497 Alpha virt. eigenvalues -- 6.35725 6.36542 6.37400 6.39126 6.40847 Alpha virt. eigenvalues -- 6.43616 6.46847 6.48520 6.53708 6.56248 Alpha virt. eigenvalues -- 6.62464 6.65785 6.70198 6.72817 6.75201 Alpha virt. eigenvalues -- 6.78404 6.83442 6.93182 6.99744 7.02119 Alpha virt. eigenvalues -- 7.12583 7.15939 7.18539 7.22815 7.23435 Alpha virt. eigenvalues -- 7.30737 7.34573 7.42004 7.47246 7.63781 Alpha virt. eigenvalues -- 7.75424 7.86210 7.89653 8.25853 15.54680 Alpha virt. eigenvalues -- 16.94411 17.34474 17.46397 17.76427 17.97277 Alpha virt. eigenvalues -- 18.15873 19.26165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.688284 0.362596 0.449610 0.351653 0.040506 0.025717 2 H 0.362596 0.288154 0.000911 0.003563 -0.006115 0.000420 3 H 0.449610 0.000911 0.376465 0.005981 -0.063926 0.009006 4 H 0.351653 0.003563 0.005981 0.340323 -0.013993 -0.020502 5 O 0.040506 -0.006115 -0.063926 -0.013993 8.292827 0.063053 6 C 0.025717 0.000420 0.009006 -0.020502 0.063053 5.684974 7 H 0.005079 0.003029 -0.000775 -0.002410 -0.006113 0.362506 8 H -0.016243 -0.001787 -0.001096 -0.009400 -0.002526 0.362688 9 H -0.000896 0.000019 -0.004011 -0.002603 -0.032269 0.415017 10 H -0.011559 0.000648 0.001418 0.000903 -0.057093 0.003174 11 O 0.007151 0.000199 -0.000119 0.002378 -0.107263 -0.000708 12 C 0.001488 0.004256 -0.001607 0.000490 -0.008051 -0.011345 13 C 0.002043 0.000045 0.000137 -0.000493 0.004708 0.000151 14 H 0.000108 -0.000003 -0.000012 0.000008 0.000239 0.000183 15 H 0.000269 -0.000061 0.000022 0.000016 0.000499 0.000228 16 H -0.000080 -0.000010 0.000005 -0.000099 0.000202 0.000220 17 C -0.005054 -0.001399 -0.000533 -0.007594 0.019986 -0.010934 18 H -0.006528 0.000794 0.000507 0.003457 0.009750 -0.001314 19 H -0.003019 -0.000453 -0.000142 -0.000090 -0.010815 -0.001730 20 H 0.002454 0.000602 0.000183 -0.002162 -0.001293 0.003870 21 C -0.007063 -0.008476 0.001051 0.001080 -0.017578 0.002837 22 H 0.010976 -0.000589 0.000589 -0.002079 0.016205 0.001318 23 H -0.002241 -0.001306 -0.000067 0.000836 -0.001500 0.000488 24 H -0.000293 -0.000185 0.000144 0.000027 -0.002491 -0.000804 7 8 9 10 11 12 1 C 0.005079 -0.016243 -0.000896 -0.011559 0.007151 0.001488 2 H 0.003029 -0.001787 0.000019 0.000648 0.000199 0.004256 3 H -0.000775 -0.001096 -0.004011 0.001418 -0.000119 -0.001607 4 H -0.002410 -0.009400 -0.002603 0.000903 0.002378 0.000490 5 O -0.006113 -0.002526 -0.032269 -0.057093 -0.107263 -0.008051 6 C 0.362506 0.362688 0.415017 0.003174 -0.000708 -0.011345 7 H 0.281719 0.000967 0.000538 0.000333 0.017269 0.000495 8 H 0.000967 0.353623 0.004421 -0.003761 -0.005181 0.001428 9 H 0.000538 0.004421 0.369469 -0.002772 0.000263 0.000402 10 H 0.000333 -0.003761 -0.002772 0.806372 -0.204943 0.106781 11 O 0.017269 -0.005181 0.000263 -0.204943 9.655018 -0.534698 12 C 0.000495 0.001428 0.000402 0.106781 -0.534698 5.544497 13 C 0.001309 0.000561 0.000126 -0.045258 -0.009471 -0.515965 14 H -0.000010 0.000106 0.000015 -0.000825 0.004428 -0.093957 15 H -0.000063 0.000292 0.000011 -0.004886 0.005269 -0.078210 16 H 0.000057 -0.000065 0.000008 -0.008426 0.028548 -0.104334 17 C -0.004996 -0.004579 -0.000915 -0.010345 0.033057 0.069043 18 H 0.001019 -0.021415 0.001908 -0.008080 0.023459 -0.008764 19 H -0.005593 0.002384 0.000742 0.019945 0.005719 -0.031393 20 H 0.001030 -0.001011 -0.000085 -0.002036 0.008344 -0.061588 21 C -0.001591 0.003715 -0.000922 -0.019334 0.116353 -0.067913 22 H -0.000560 0.001769 -0.000490 -0.046416 0.022449 -0.071470 23 H -0.000115 0.000134 0.000013 0.002431 0.009277 -0.038506 24 H -0.000136 0.000033 -0.000045 0.017639 0.002737 -0.041396 13 14 15 16 17 18 1 C 0.002043 0.000108 0.000269 -0.000080 -0.005054 -0.006528 2 H 0.000045 -0.000003 -0.000061 -0.000010 -0.001399 0.000794 3 H 0.000137 -0.000012 0.000022 0.000005 -0.000533 0.000507 4 H -0.000493 0.000008 0.000016 -0.000099 -0.007594 0.003457 5 O 0.004708 0.000239 0.000499 0.000202 0.019986 0.009750 6 C 0.000151 0.000183 0.000228 0.000220 -0.010934 -0.001314 7 H 0.001309 -0.000010 -0.000063 0.000057 -0.004996 0.001019 8 H 0.000561 0.000106 0.000292 -0.000065 -0.004579 -0.021415 9 H 0.000126 0.000015 0.000011 0.000008 -0.000915 0.001908 10 H -0.045258 -0.000825 -0.004886 -0.008426 -0.010345 -0.008080 11 O -0.009471 0.004428 0.005269 0.028548 0.033057 0.023459 12 C -0.515965 -0.093957 -0.078210 -0.104334 0.069043 -0.008764 13 C 6.645919 0.499974 0.468196 0.485463 -0.018152 0.042368 14 H 0.499974 0.399791 0.016890 0.013250 -0.011408 0.004822 15 H 0.468196 0.016890 0.366274 0.001371 -0.020756 -0.000683 16 H 0.485463 0.013250 0.001371 0.382056 0.008201 0.005489 17 C -0.018152 -0.011408 -0.020756 0.008201 6.033471 0.097509 18 H 0.042368 0.004822 -0.000683 0.005489 0.097509 0.725267 19 H -0.109933 -0.008716 -0.014821 -0.007752 0.463806 -0.062158 20 H -0.011584 -0.002207 -0.000422 0.000937 0.497362 -0.176161 21 C -0.071082 -0.007531 0.011393 -0.028799 0.031561 -0.055711 22 H 0.068641 0.004372 0.005625 0.005549 -0.023579 -0.026714 23 H -0.062046 -0.003760 -0.001494 -0.009202 -0.013227 0.000515 24 H -0.065802 -0.004415 -0.003665 -0.013421 0.018830 0.002108 19 20 21 22 23 24 1 C -0.003019 0.002454 -0.007063 0.010976 -0.002241 -0.000293 2 H -0.000453 0.000602 -0.008476 -0.000589 -0.001306 -0.000185 3 H -0.000142 0.000183 0.001051 0.000589 -0.000067 0.000144 4 H -0.000090 -0.002162 0.001080 -0.002079 0.000836 0.000027 5 O -0.010815 -0.001293 -0.017578 0.016205 -0.001500 -0.002491 6 C -0.001730 0.003870 0.002837 0.001318 0.000488 -0.000804 7 H -0.005593 0.001030 -0.001591 -0.000560 -0.000115 -0.000136 8 H 0.002384 -0.001011 0.003715 0.001769 0.000134 0.000033 9 H 0.000742 -0.000085 -0.000922 -0.000490 0.000013 -0.000045 10 H 0.019945 -0.002036 -0.019334 -0.046416 0.002431 0.017639 11 O 0.005719 0.008344 0.116353 0.022449 0.009277 0.002737 12 C -0.031393 -0.061588 -0.067913 -0.071470 -0.038506 -0.041396 13 C -0.109933 -0.011584 -0.071082 0.068641 -0.062046 -0.065802 14 H -0.008716 -0.002207 -0.007531 0.004372 -0.003760 -0.004415 15 H -0.014821 -0.000422 0.011393 0.005625 -0.001494 -0.003665 16 H -0.007752 0.000937 -0.028799 0.005549 -0.009202 -0.013421 17 C 0.463806 0.497362 0.031561 -0.023579 -0.013227 0.018830 18 H -0.062158 -0.176161 -0.055711 -0.026714 0.000515 0.002108 19 H 0.529591 -0.037785 0.036976 -0.007953 0.006088 0.006941 20 H -0.037785 0.622924 -0.017558 0.009439 -0.008138 -0.003562 21 C 0.036976 -0.017558 6.166994 0.167697 0.543832 0.488272 22 H -0.007953 0.009439 0.167697 0.492781 -0.063949 -0.069974 23 H 0.006088 -0.008138 0.543832 -0.063949 0.426210 0.045533 24 H 0.006941 -0.003562 0.488272 -0.069974 0.045533 0.411018 Mulliken charges: 1 1 C -0.894955 2 H 0.355147 3 H 0.226259 4 H 0.350711 5 O -0.116947 6 C -0.888512 7 H 0.347016 8 H 0.334944 9 H 0.252057 10 H 0.466092 11 O -1.079534 12 C 1.940317 13 C -1.309852 14 H 0.188660 15 H 0.248704 16 H 0.240831 17 C -1.139356 18 H 0.448555 19 H 0.230159 20 H 0.178448 21 C -1.268205 22 H 0.506360 23 H 0.170194 24 H 0.212907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037162 5 O -0.116947 6 C 0.045504 11 O -0.613441 12 C 1.940317 13 C -0.631657 17 C -0.282194 21 C -0.378743 Electronic spatial extent (au): = 1499.9639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1624 Y= 0.7332 Z= 2.0881 Tot= 3.0942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4058 YY= -51.9556 ZZ= -56.9273 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6904 YY= 0.1406 ZZ= -4.8310 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4447 YYY= -3.7535 ZZZ= -2.3059 XYY= -9.9985 XXY= 1.2534 XXZ= 1.3085 XZZ= -2.7180 YZZ= 2.1642 YYZ= -2.4384 XYZ= -1.5962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1375.1564 YYYY= -372.5562 ZZZZ= -243.6227 XXXY= 0.5013 XXXZ= 1.9331 YYYX= -6.7749 YYYZ= -0.2251 ZZZX= 3.0873 ZZZY= 1.0575 XXYY= -288.2760 XXZZ= -278.0812 YYZZ= -103.5395 XXYZ= 2.8624 YYXZ= 3.2169 ZZXY= 4.6900 N-N= 4.268969021478D+02 E-N=-1.760036788441D+03 KE= 3.865545105318D+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 -0.000000092 -0.000000906 0.000000909 2 1 -0.000000650 -0.000000544 0.000000768 3 1 -0.000000226 -0.000001085 0.000000873 4 1 -0.000000237 -0.000000955 0.000000550 5 8 -0.000000251 -0.000000306 0.000000351 6 6 0.000001173 -0.000001046 -0.000000008 7 1 0.000000241 0.000000005 0.000000041 8 1 0.000000491 -0.000000920 0.000000140 9 1 -0.000000162 -0.000001021 0.000000203 10 1 0.000000217 0.000000006 -0.000000212 11 8 -0.000000465 0.000000778 0.000000059 12 6 0.000000390 0.000000475 -0.000000716 13 6 -0.000000013 0.000000718 -0.000000761 14 1 0.000000204 0.000001035 -0.000000534 15 1 0.000000369 0.000001011 -0.000000851 16 1 -0.000000226 0.000001302 -0.000000585 17 6 0.000000486 -0.000000231 0.000000141 18 1 0.000000196 -0.000000257 -0.000000025 19 1 0.000000662 0.000000093 -0.000000528 20 1 0.000000290 -0.000000052 -0.000000426 21 6 -0.000001289 0.000000159 -0.000000240 22 1 -0.000000463 0.000000202 0.000000422 23 1 -0.000000078 0.000000703 0.000000586 24 1 -0.000000568 0.000000837 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001302 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000681 RMS 0.000000130 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 0.00408 0.00422 0.00504 0.01391 Eigenvalues --- 0.01462 0.01554 0.01599 0.01889 0.04533 Eigenvalues --- 0.04869 0.05600 0.05605 0.05700 0.05721 Eigenvalues --- 0.05735 0.05820 0.06011 0.06562 0.07759 Eigenvalues --- 0.07768 0.08093 0.08111 0.12972 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 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16078 0.16507 0.20526 0.25000 0.29696 Eigenvalues --- 0.29793 0.30386 0.34182 0.34249 0.34317 Eigenvalues --- 0.34356 0.34540 0.34584 0.34720 0.34723 Eigenvalues --- 0.34775 0.34798 0.34839 0.34854 0.34858 Eigenvalues --- 0.35108 0.35146 0.42048 0.43938 0.44477 Eigenvalues --- 0.53953 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001842 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66528 R6 3.64204 0.00000 0.00000 0.00000 0.00000 3.64204 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88574 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96350 0.00000 0.00000 0.00000 0.00000 1.96351 A8 2.33064 0.00000 0.00000 0.00000 0.00000 2.33064 A9 1.81572 0.00000 0.00000 0.00000 0.00000 1.81572 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91619 0.00000 0.00000 0.00000 0.00000 1.91620 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 A17 1.88561 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93241 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A30 1.92280 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00000 0.00000 0.73308 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81848 0.00000 0.00000 0.00000 0.00000 2.81847 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00000 0.00000 -1.35489 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07076 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99127 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12097 D10 -0.44063 0.00000 0.00000 0.00000 0.00000 -0.44063 D11 1.63886 0.00000 0.00000 0.00000 0.00000 1.63886 D12 -2.53209 0.00000 0.00000 0.00000 0.00000 -2.53209 D13 2.01999 0.00000 0.00000 -0.00002 -0.00002 2.01997 D14 -0.44806 0.00000 0.00000 -0.00002 -0.00002 -0.44808 D15 -1.36358 0.00000 0.00000 -0.00001 -0.00001 -1.36358 D16 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D17 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D18 -1.04495 0.00000 0.00000 0.00000 0.00000 -1.04495 D19 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D20 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D21 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D22 -1.07426 0.00000 0.00000 0.00000 0.00000 -1.07426 D23 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D24 3.10774 0.00000 0.00000 0.00000 0.00000 3.10774 D25 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D26 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D27 -1.03793 0.00000 0.00000 0.00000 0.00000 -1.03793 D28 -1.11636 0.00000 0.00000 0.00000 0.00000 -1.11636 D29 0.97129 0.00000 0.00000 0.00000 0.00000 0.97128 D30 3.07373 0.00000 0.00000 0.00000 0.00000 3.07373 D31 3.13535 0.00000 0.00000 0.00000 0.00000 3.13534 D32 -1.06020 0.00000 0.00000 0.00000 0.00000 -1.06020 D33 1.04225 0.00000 0.00000 0.00000 0.00000 1.04225 D34 0.99281 0.00000 0.00000 0.00000 0.00000 0.99280 D35 3.08045 0.00000 0.00000 0.00000 0.00000 3.08044 D36 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D37 1.07413 0.00000 0.00000 0.00000 0.00000 1.07413 D38 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D39 -1.01025 0.00000 0.00000 0.00000 0.00000 -1.01025 D40 3.10465 0.00000 0.00000 0.00000 0.00000 3.10465 D41 -1.08581 0.00000 0.00000 0.00000 0.00000 -1.08581 D42 1.02027 0.00000 0.00000 0.00000 0.00000 1.02027 D43 -1.03740 0.00000 0.00000 0.00000 0.00000 -1.03740 D44 1.05532 0.00000 0.00000 0.00000 0.00000 1.05533 D45 -3.12178 0.00000 0.00000 0.00000 0.00000 -3.12177 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.607774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705451 1.078483 0.178278 2 1 0 -2.378806 2.017480 -0.261558 3 1 0 -3.784115 0.967036 0.031242 4 1 0 -2.495785 1.088723 1.253499 5 8 0 -2.003293 0.039310 -0.459531 6 6 0 -2.370649 -1.234754 0.021158 7 1 0 -1.732151 -1.964772 -0.470727 8 1 0 -2.222696 -1.300726 1.104036 9 1 0 -3.419344 -1.445919 -0.207860 10 1 0 -0.169975 -0.180349 -1.011903 11 8 0 0.738606 -0.502752 -1.089427 12 6 0 1.485335 0.016990 0.004414 13 6 0 2.901636 -0.503622 -0.176763 14 1 0 3.550875 -0.144393 0.621879 15 1 0 2.901221 -1.593352 -0.167581 16 1 0 3.300173 -0.168058 -1.133747 17 6 0 0.893453 -0.483868 1.319998 18 1 0 -0.121342 -0.100865 1.446268 19 1 0 0.856130 -1.573558 1.319058 20 1 0 1.491213 -0.153327 2.170422 21 6 0 1.461205 1.542234 -0.038151 22 1 0 0.434678 1.903870 0.055366 23 1 0 2.048435 1.968424 0.776328 24 1 0 1.865803 1.894513 -0.986580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780919 1.780032 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342615 3.264510 2.616460 2.633034 1.410408 7 H 3.260356 4.039833 3.613589 3.588861 2.022372 8 H 2.598214 3.591617 2.954938 2.409644 2.070887 9 H 2.651670 3.616731 2.452056 3.068052 2.067473 10 H 3.070802 3.205059 3.932766 3.485969 1.927282 11 O 3.996112 4.093311 4.885814 4.299230 2.865067 12 C 4.326625 4.359391 5.354476 4.307916 3.519413 13 C 5.836826 5.852027 6.848750 5.806322 4.942981 14 H 6.390134 6.373011 7.442191 6.203355 5.661446 15 H 6.220377 6.397314 7.161623 6.191984 5.177362 16 H 6.272383 6.147202 7.268615 6.393087 5.350169 17 C 4.086144 4.412000 5.064154 3.736897 3.439705 18 H 3.110672 3.535562 4.069228 2.662754 2.682062 19 H 4.584709 5.085146 5.444718 4.281048 3.733767 20 H 4.806036 5.060038 5.801758 4.275464 4.377823 21 C 4.197967 3.875752 5.277220 4.187099 3.799880 22 H 3.249121 2.833557 4.321627 3.269190 3.112139 23 H 4.873304 4.547535 5.964610 4.653117 4.654603 24 H 4.787396 4.307840 5.815303 4.968974 4.323131 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093984 1.784636 1.781605 0.000000 10 H 2.649896 2.432576 3.153744 3.578623 0.000000 11 O 3.381818 2.936823 3.770590 4.353765 0.967199 12 C 4.054104 3.808590 4.085956 5.122601 1.952408 13 C 5.326417 4.867582 5.341779 6.390906 3.199494 14 H 6.050967 5.693674 5.907935 7.139074 4.063897 15 H 5.287422 4.658110 5.287453 6.322413 3.484495 16 H 5.884715 5.384427 6.065697 6.902325 3.472308 17 C 3.592378 3.506218 3.228665 4.675479 2.580846 18 H 2.894136 3.121494 2.443865 3.927101 2.459936 19 H 3.494486 3.171052 3.098360 4.541744 2.902981 20 H 4.550033 4.543905 4.030735 5.607191 3.589912 21 C 4.732683 4.762744 4.791465 5.725174 2.564417 22 H 4.209750 4.465234 4.293109 5.113107 2.418397 23 H 5.509894 5.596249 5.388626 6.520964 3.568801 24 H 5.362404 5.301458 5.594287 6.300608 2.906904 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090130 0.000000 15 H 2.591547 2.151166 1.089769 1.773352 0.000000 16 H 2.583720 2.150183 1.089611 1.773593 1.767513 17 C 2.414470 1.527071 2.504693 2.768484 2.734041 18 H 2.707540 2.162000 3.454684 3.763866 3.737367 19 H 2.638416 2.157320 2.750698 3.128933 2.528416 20 H 3.363798 2.172702 2.760666 2.576873 3.086754 21 C 2.410248 1.526028 2.505909 2.765333 3.452868 22 H 2.682304 2.160276 3.454820 3.771869 4.285336 23 H 3.362054 2.172792 2.783406 2.597148 3.782123 24 H 2.651043 2.156830 2.734923 3.095762 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451507 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090777 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721714 3.451998 2.784532 22 H 3.730675 2.740632 2.502545 3.723848 3.133973 23 H 3.127265 2.764651 3.072248 3.776478 2.599196 24 H 2.516600 3.452892 3.721428 4.285198 3.781617 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090804 1.768661 0.000000 24 H 1.089641 1.770270 1.773883 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 -2.705448 1.078492 0.178277 2 1 0 -2.378800 2.017488 -0.261560 3 1 0 -3.784112 0.967047 0.031240 4 1 0 -2.495782 1.088731 1.253498 5 8 0 -2.003293 0.039316 -0.459532 6 6 0 -2.370653 -1.234746 0.021157 7 1 0 -1.732156 -1.964767 -0.470728 8 1 0 -2.222699 -1.300719 1.104034 9 1 0 -3.419348 -1.445909 -0.207861 10 1 0 -0.169976 -0.180349 -1.011904 11 8 0 0.738604 -0.502753 -1.089429 12 6 0 1.485335 0.016986 0.004413 13 6 0 2.901635 -0.503630 -0.176764 14 1 0 3.550874 -0.144403 0.621877 15 1 0 2.901217 -1.593360 -0.167582 16 1 0 3.300172 -0.168068 -1.133748 17 6 0 0.893451 -0.483870 1.319997 18 1 0 -0.121342 -0.100864 1.446267 19 1 0 0.856125 -1.573560 1.319057 20 1 0 1.491213 -0.153331 2.170421 21 6 0 1.461210 1.542230 -0.038152 22 1 0 0.434684 1.903869 0.055365 23 1 0 2.048441 1.968418 0.776327 24 1 0 1.865809 1.894508 -0.986581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397457 0.9356469 0.8694372 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 426.8967136389 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079563/Gau-30764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 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(RM062X) = -388.679178303 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0055 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 -0.000000044 -0.000001062 0.000000504 2 1 -0.000000722 -0.000000588 0.000000845 3 1 -0.000000417 -0.000001084 0.000000896 4 1 -0.000000128 -0.000000962 0.000000749 5 8 -0.000000380 -0.000000447 0.000000391 6 6 0.000000733 -0.000000396 0.000000018 7 1 0.000000424 -0.000000402 -0.000000108 8 1 0.000000620 -0.000000768 0.000000247 9 1 0.000000271 -0.000000961 0.000000298 10 1 -0.000000050 0.000000162 -0.000000010 11 8 -0.000000065 0.000000566 -0.000000190 12 6 0.000000039 0.000000521 -0.000000357 13 6 0.000000112 0.000000910 -0.000000644 14 1 0.000000126 0.000000936 -0.000000658 15 1 0.000000416 0.000000925 -0.000000882 16 1 -0.000000148 0.000001281 -0.000000619 17 6 0.000000309 -0.000000078 -0.000000141 18 1 0.000000133 -0.000000395 -0.000000064 19 1 0.000000697 0.000000030 -0.000000556 20 1 0.000000379 -0.000000026 -0.000000328 21 6 -0.000000607 0.000000482 0.000000035 22 1 -0.000000472 0.000000116 0.000000368 23 1 -0.000000488 0.000000445 0.000000043 24 1 -0.000000741 0.000000796 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001281 RMS 0.000000546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001182 RMS 0.000000170 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= 3.44D-10 DEPred=-4.61D-12 R=-7.46D+01 Trust test=-7.46D+01 RLast= 3.21D-05 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00400 0.00411 0.00497 0.00520 0.01387 Eigenvalues --- 0.01552 0.01599 0.01847 0.04250 0.04550 Eigenvalues --- 0.04856 0.05443 0.05616 0.05664 0.05703 Eigenvalues --- 0.05805 0.05822 0.06067 0.06716 0.07723 Eigenvalues --- 0.07767 0.08023 0.08160 0.13154 0.14246 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 0.16064 Eigenvalues --- 0.16484 0.18347 0.19851 0.24177 0.25442 Eigenvalues --- 0.29807 0.30165 0.30680 0.34198 0.34282 Eigenvalues --- 0.34380 0.34484 0.34563 0.34681 0.34749 Eigenvalues --- 0.34784 0.34798 0.34838 0.34858 0.34898 Eigenvalues --- 0.35038 0.35144 0.42099 0.44146 0.44878 Eigenvalues --- 0.52894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.22700 0.77300 Iteration 1 RMS(Cart)= 0.00002304 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66529 R6 3.64204 0.00000 0.00000 0.00000 0.00000 3.64204 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96351 0.00000 0.00000 0.00000 0.00000 1.96351 A8 2.33064 0.00000 0.00000 0.00000 0.00000 2.33063 A9 1.81572 0.00000 0.00000 0.00000 0.00000 1.81572 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 A17 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89177 0.00000 0.00000 0.00000 0.00000 1.89178 A30 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92128 0.00000 0.00000 0.00000 0.00000 1.92129 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89274 0.00000 0.00000 0.00000 0.00000 1.89275 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00000 0.00000 0.73308 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81847 0.00000 0.00000 0.00000 0.00000 2.81847 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00000 0.00000 -1.35489 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07076 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99127 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12097 D10 -0.44063 0.00000 0.00000 0.00000 0.00000 -0.44063 D11 1.63886 0.00000 0.00000 0.00000 0.00000 1.63886 D12 -2.53209 0.00000 0.00000 0.00000 0.00000 -2.53209 D13 2.01997 0.00000 0.00002 0.00001 0.00002 2.01999 D14 -0.44808 0.00000 0.00002 0.00001 0.00002 -0.44806 D15 -1.36358 0.00000 0.00000 0.00001 0.00001 -1.36357 D16 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D17 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D18 -1.04495 0.00000 0.00000 0.00000 0.00000 -1.04495 D19 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D20 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D21 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D22 -1.07426 0.00000 0.00000 0.00000 0.00000 -1.07427 D23 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D24 3.10774 0.00000 0.00000 0.00000 0.00000 3.10774 D25 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D26 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D27 -1.03793 0.00000 0.00000 0.00000 0.00000 -1.03793 D28 -1.11636 0.00000 0.00000 0.00000 0.00000 -1.11636 D29 0.97128 0.00000 0.00000 0.00000 0.00000 0.97128 D30 3.07373 0.00000 0.00000 0.00000 0.00000 3.07373 D31 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D32 -1.06020 0.00000 0.00000 0.00000 0.00000 -1.06020 D33 1.04225 0.00000 0.00000 0.00000 0.00000 1.04225 D34 0.99280 0.00000 0.00000 0.00000 0.00000 0.99280 D35 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D36 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D37 1.07413 0.00000 0.00000 0.00000 0.00000 1.07413 D38 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D39 -1.01025 0.00000 0.00000 0.00000 0.00000 -1.01025 D40 3.10465 0.00000 0.00000 0.00001 0.00000 3.10466 D41 -1.08581 0.00000 0.00000 0.00000 0.00000 -1.08581 D42 1.02027 0.00000 0.00000 0.00000 0.00000 1.02028 D43 -1.03740 0.00000 0.00000 0.00001 0.00000 -1.03739 D44 1.05533 0.00000 0.00000 0.00001 0.00000 1.05533 D45 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.841053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705457 1.078491 0.178255 2 1 0 -2.378822 2.017482 -0.261604 3 1 0 -3.784120 0.967031 0.031225 4 1 0 -2.495787 1.088757 1.253475 5 8 0 -2.003293 0.039310 -0.459535 6 6 0 -2.370635 -1.234747 0.021182 7 1 0 -1.732132 -1.964768 -0.470690 8 1 0 -2.222677 -1.300696 1.104061 9 1 0 -3.419329 -1.445928 -0.207827 10 1 0 -0.169976 -0.180344 -1.011909 11 8 0 0.738606 -0.502744 -1.089435 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503619 -0.176770 14 1 0 3.550872 -0.144398 0.621877 15 1 0 2.901223 -1.593349 -0.167600 16 1 0 3.300171 -0.168043 -1.133749 17 6 0 0.893451 -0.483887 1.319991 18 1 0 -0.121345 -0.100888 1.446263 19 1 0 0.856130 -1.573577 1.319037 20 1 0 1.491209 -0.153355 2.170419 21 6 0 1.461199 1.542232 -0.038135 22 1 0 0.434673 1.903866 0.055389 23 1 0 2.048431 1.968414 0.776349 24 1 0 1.865796 1.894522 -0.986561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780920 1.780032 0.000000 5 O 1.407020 2.023206 2.067089 2.068403 0.000000 6 C 2.342615 3.264510 2.616461 2.633036 1.410408 7 H 3.260355 4.039832 3.613588 3.588862 2.022371 8 H 2.598215 3.591619 2.954939 2.409647 2.070888 9 H 2.651672 3.616732 2.452058 3.068054 2.067474 10 H 3.070801 3.205058 3.932765 3.485969 1.927282 11 O 3.996111 4.093311 4.885813 4.299232 2.865066 12 C 4.326630 4.359408 5.354479 4.307919 3.519411 13 C 5.836831 5.852041 6.848752 5.806327 4.942980 14 H 6.390142 6.373032 7.442194 6.203360 5.661444 15 H 6.220386 6.397328 7.161626 6.191999 5.177361 16 H 6.272381 6.147204 7.268614 6.393084 5.350167 17 C 4.086162 4.412036 5.064163 3.736920 3.439705 18 H 3.110693 3.535605 4.069239 2.662780 2.682060 19 H 4.584730 5.085179 5.444729 4.281083 3.733768 20 H 4.806055 5.060080 5.801768 4.275484 4.377821 21 C 4.197964 3.875766 5.277219 4.187080 3.799875 22 H 3.249116 2.833575 4.321627 3.269160 3.112136 23 H 4.873307 4.547562 5.964615 4.653103 4.654601 24 H 4.787385 4.307838 5.815297 4.968946 4.323125 6 7 8 9 10 6 C 0.000000 7 H 1.087454 0.000000 8 H 1.094928 1.778051 0.000000 9 H 1.093985 1.784637 1.781606 0.000000 10 H 2.649895 2.432575 3.153744 3.578624 0.000000 11 O 3.381816 2.936819 3.770589 4.353763 0.967198 12 C 4.054086 3.808564 4.085934 5.122585 1.952408 13 C 5.326403 4.867560 5.341763 6.390893 3.199494 14 H 6.050946 5.693644 5.907909 7.139055 4.063897 15 H 5.287411 4.658088 5.287448 6.322399 3.484494 16 H 5.884706 5.384416 6.065686 6.902319 3.472307 17 C 3.592346 3.506170 3.228630 4.675449 2.580847 18 H 2.894097 3.121441 2.443816 3.927066 2.459937 19 H 3.494459 3.171002 3.098343 4.541714 2.902982 20 H 4.549996 4.543853 4.030689 5.607155 3.589913 21 C 4.732661 4.762721 4.791429 5.725159 2.564417 22 H 4.209728 4.465214 4.293068 5.113094 2.418400 23 H 5.509869 5.596220 5.388583 6.520945 3.568803 24 H 5.362389 5.301446 5.594258 6.300602 2.906902 11 12 13 14 15 11 O 0.000000 12 C 1.422752 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090131 0.000000 15 H 2.591546 2.151166 1.089768 1.773352 0.000000 16 H 2.583719 2.150183 1.089611 1.773593 1.767513 17 C 2.414470 1.527072 2.504693 2.768484 2.734041 18 H 2.707540 2.162000 3.454684 3.763866 3.737367 19 H 2.638416 2.157321 2.750699 3.128933 2.528416 20 H 3.363797 2.172702 2.760667 2.576873 3.086754 21 C 2.410248 1.526028 2.505910 2.765333 3.452868 22 H 2.682306 2.160277 3.454821 3.771869 4.285336 23 H 3.362054 2.172793 2.783404 2.597145 3.782122 24 H 2.651042 2.156830 2.734924 3.095763 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451507 0.000000 18 H 4.285761 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090777 1.768470 1.773473 0.000000 21 C 2.739932 2.504397 2.721714 3.451998 2.784533 22 H 3.730675 2.740632 2.502544 3.723848 3.133972 23 H 3.127263 2.764653 3.072250 3.776479 2.599198 24 H 2.516600 3.452893 3.721428 4.285198 3.781618 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090805 1.768662 0.000000 24 H 1.089642 1.770271 1.773884 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 -2.705457 1.078490 0.178255 2 1 0 -2.378823 2.017480 -0.261604 3 1 0 -3.784121 0.967029 0.031225 4 1 0 -2.495788 1.088755 1.253475 5 8 0 -2.003292 0.039309 -0.459535 6 6 0 -2.370634 -1.234748 0.021182 7 1 0 -1.732130 -1.964769 -0.470690 8 1 0 -2.222676 -1.300697 1.104061 9 1 0 -3.419328 -1.445929 -0.207827 10 1 0 -0.169975 -0.180344 -1.011909 11 8 0 0.738606 -0.502743 -1.089435 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503618 -0.176770 14 1 0 3.550873 -0.144396 0.621877 15 1 0 2.901224 -1.593347 -0.167600 16 1 0 3.300172 -0.168041 -1.133750 17 6 0 0.893451 -0.483887 1.319991 18 1 0 -0.121345 -0.100888 1.446263 19 1 0 0.856131 -1.573577 1.319037 20 1 0 1.491209 -0.153354 2.170419 21 6 0 1.461199 1.542232 -0.038135 22 1 0 0.434672 1.903866 0.055389 23 1 0 2.048430 1.968415 0.776348 24 1 0 1.865795 1.894523 -0.986561 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397470 0.9356488 0.8694388 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 426.8968864568 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079563/Gau-30764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 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(RM062X) = -388.679178303 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0055 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 -0.000000422 -0.000000592 0.000000424 2 1 -0.000000645 -0.000000638 0.000001008 3 1 -0.000000489 -0.000001044 0.000000837 4 1 0.000000074 -0.000001142 0.000000850 5 8 0.000000085 -0.000000616 0.000000627 6 6 -0.000000666 -0.000000414 0.000000137 7 1 0.000000809 -0.000000870 -0.000000429 8 1 0.000000554 -0.000000761 0.000000022 9 1 0.000000997 -0.000000727 0.000000357 10 1 -0.000000692 0.000000456 0.000000084 11 8 0.000000523 0.000000157 -0.000000413 12 6 -0.000000507 0.000000495 0.000000072 13 6 0.000000250 0.000001160 -0.000000439 14 1 0.000000025 0.000000831 -0.000000856 15 1 0.000000466 0.000000846 -0.000000872 16 1 -0.000000069 0.000001199 -0.000000676 17 6 0.000000204 0.000000227 -0.000000563 18 1 0.000000368 -0.000000355 -0.000000024 19 1 0.000000687 -0.000000107 -0.000000513 20 1 0.000000532 0.000000055 -0.000000195 21 6 0.000000409 0.000000850 0.000000449 22 1 -0.000000622 0.000000086 0.000000285 23 1 -0.000000944 0.000000174 -0.000000631 24 1 -0.000000926 0.000000730 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001199 RMS 0.000000609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000904 RMS 0.000000202 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= -3.53D-10 DEPred=-1.84D-11 R= 1.92D+01 Trust test= 1.92D+01 RLast= 3.51D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00399 0.00419 0.00500 0.00527 0.01401 Eigenvalues --- 0.01555 0.01598 0.01888 0.04409 0.04800 Eigenvalues --- 0.05112 0.05567 0.05614 0.05702 0.05715 Eigenvalues --- 0.05817 0.05941 0.06209 0.07645 0.07767 Eigenvalues --- 0.08022 0.08089 0.09325 0.13200 0.14930 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 0.16057 0.16471 Eigenvalues --- 0.16738 0.18587 0.19946 0.24822 0.26401 Eigenvalues --- 0.29809 0.30289 0.31087 0.34199 0.34299 Eigenvalues --- 0.34399 0.34488 0.34577 0.34692 0.34760 Eigenvalues --- 0.34788 0.34818 0.34840 0.34858 0.35041 Eigenvalues --- 0.35116 0.35258 0.42123 0.44137 0.45015 Eigenvalues --- 0.53062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31735 0.29779 0.38487 Iteration 1 RMS(Cart)= 0.00001046 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66528 R6 3.64204 0.00000 0.00000 0.00000 0.00000 3.64204 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96351 0.00000 0.00000 0.00000 0.00000 1.96351 A8 2.33063 0.00000 0.00000 0.00000 0.00000 2.33064 A9 1.81572 0.00000 0.00000 0.00000 0.00000 1.81572 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 A17 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89178 0.00000 0.00000 0.00000 0.00000 1.89178 A30 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92129 0.00000 0.00000 0.00000 0.00000 1.92128 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89275 0.00000 0.00000 0.00000 0.00000 1.89274 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00000 0.00000 0.73308 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81847 0.00000 0.00000 0.00000 0.00000 2.81847 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00000 0.00000 -1.35489 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07076 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99127 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12097 D10 -0.44063 0.00000 0.00000 0.00000 0.00000 -0.44063 D11 1.63886 0.00000 0.00000 0.00000 0.00000 1.63886 D12 -2.53209 0.00000 0.00000 0.00000 0.00000 -2.53209 D13 2.01999 0.00000 -0.00001 -0.00001 -0.00001 2.01998 D14 -0.44806 0.00000 -0.00001 0.00000 -0.00001 -0.44807 D15 -1.36357 0.00000 0.00000 0.00000 0.00000 -1.36357 D16 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D17 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D18 -1.04495 0.00000 0.00000 0.00000 0.00000 -1.04495 D19 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D20 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D21 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D22 -1.07427 0.00000 0.00000 0.00000 0.00000 -1.07426 D23 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D24 3.10774 0.00000 0.00000 0.00000 0.00000 3.10774 D25 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D26 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D27 -1.03793 0.00000 0.00000 0.00000 0.00000 -1.03793 D28 -1.11636 0.00000 0.00000 0.00000 0.00000 -1.11635 D29 0.97128 0.00000 0.00000 0.00000 0.00000 0.97129 D30 3.07373 0.00000 0.00000 0.00000 0.00000 3.07373 D31 3.13534 0.00000 0.00000 0.00000 0.00000 3.13535 D32 -1.06020 0.00000 0.00000 0.00000 0.00000 -1.06020 D33 1.04225 0.00000 0.00000 0.00000 0.00000 1.04225 D34 0.99280 0.00000 0.00000 0.00000 0.00000 0.99281 D35 3.08044 0.00000 0.00000 0.00000 0.00000 3.08045 D36 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D37 1.07413 0.00000 0.00000 0.00000 0.00000 1.07413 D38 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D39 -1.01025 0.00000 0.00000 0.00000 0.00000 -1.01025 D40 3.10466 0.00000 0.00000 0.00000 0.00000 3.10465 D41 -1.08581 0.00000 0.00000 0.00000 0.00000 -1.08581 D42 1.02028 0.00000 0.00000 0.00000 0.00000 1.02028 D43 -1.03739 0.00000 0.00000 0.00000 0.00000 -1.03740 D44 1.05533 0.00000 0.00000 0.00000 0.00000 1.05533 D45 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.309445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705452 1.078488 0.178267 2 1 0 -2.378813 2.017482 -0.261582 3 1 0 -3.784116 0.967034 0.031236 4 1 0 -2.495782 1.088740 1.253487 5 8 0 -2.003291 0.039310 -0.459533 6 6 0 -2.370639 -1.234749 0.021173 7 1 0 -1.732139 -1.964770 -0.470706 8 1 0 -2.222681 -1.300707 1.104050 9 1 0 -3.419334 -1.445923 -0.207838 10 1 0 -0.169975 -0.180346 -1.011908 11 8 0 0.738607 -0.502747 -1.089434 12 6 0 1.485333 0.016989 0.004412 13 6 0 2.901636 -0.503620 -0.176765 14 1 0 3.550871 -0.144395 0.621880 15 1 0 2.901222 -1.593350 -0.167590 16 1 0 3.300173 -0.168050 -1.133746 17 6 0 0.893448 -0.483879 1.319992 18 1 0 -0.121348 -0.100880 1.446260 19 1 0 0.856128 -1.573569 1.319044 20 1 0 1.491205 -0.153341 2.170419 21 6 0 1.461200 1.542232 -0.038143 22 1 0 0.434673 1.903867 0.055375 23 1 0 2.048428 1.968418 0.776339 24 1 0 1.865800 1.894518 -0.986569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780919 1.780032 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342614 3.264510 2.616461 2.633033 1.410408 7 H 3.260356 4.039833 3.613590 3.588860 2.022372 8 H 2.598213 3.591616 2.954938 2.409642 2.070887 9 H 2.651670 3.616731 2.452057 3.068051 2.067473 10 H 3.070801 3.205059 3.932766 3.485968 1.927282 11 O 3.996111 4.093311 4.885814 4.299230 2.865066 12 C 4.326625 4.359397 5.354474 4.307913 3.519409 13 C 5.836826 5.852032 6.848749 5.806319 4.942979 14 H 6.390134 6.373019 7.442189 6.203351 5.661442 15 H 6.220379 6.397320 7.161623 6.191988 5.177360 16 H 6.272381 6.147203 7.268614 6.393082 5.350168 17 C 4.086148 4.412014 5.064153 3.736901 3.439700 18 H 3.110676 3.535580 4.069226 2.662760 2.682053 19 H 4.584717 5.085161 5.444720 4.281062 3.733765 20 H 4.806038 5.060053 5.801754 4.275464 4.377815 21 C 4.197961 3.875756 5.277216 4.187084 3.799874 22 H 3.249113 2.833562 4.321623 3.269169 3.112133 23 H 4.873299 4.547543 5.964606 4.653101 4.654597 24 H 4.787388 4.307837 5.815299 4.968955 4.323127 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093984 1.784637 1.781606 0.000000 10 H 2.649895 2.432576 3.153742 3.578623 0.000000 11 O 3.381816 2.936821 3.770588 4.353764 0.967199 12 C 4.054090 3.808573 4.085938 5.122589 1.952407 13 C 5.326407 4.867569 5.341765 6.390896 3.199494 14 H 6.050951 5.693655 5.907914 7.139059 4.063896 15 H 5.287414 4.658097 5.287446 6.322403 3.484495 16 H 5.884709 5.384421 6.065687 6.902321 3.472308 17 C 3.592353 3.506186 3.228637 4.675455 2.580845 18 H 2.894105 3.121457 2.443827 3.927071 2.459933 19 H 3.494467 3.171021 3.098345 4.541722 2.902981 20 H 4.550004 4.543871 4.030699 5.607162 3.589910 21 C 4.732667 4.762730 4.791439 5.725162 2.564416 22 H 4.209734 4.465220 4.293081 5.113095 2.418396 23 H 5.509874 5.596229 5.388594 6.520947 3.568800 24 H 5.362394 5.301451 5.594267 6.300603 2.906903 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090130 0.000000 15 H 2.591547 2.151166 1.089769 1.773352 0.000000 16 H 2.583720 2.150183 1.089611 1.773593 1.767513 17 C 2.414470 1.527071 2.504693 2.768485 2.734041 18 H 2.707538 2.162000 3.454684 3.763867 3.737367 19 H 2.638416 2.157320 2.750698 3.128932 2.528415 20 H 3.363797 2.172702 2.760668 2.576874 3.086756 21 C 2.410248 1.526028 2.505909 2.765333 3.452868 22 H 2.682304 2.160276 3.454821 3.771869 4.285336 23 H 3.362054 2.172792 2.783405 2.597147 3.782123 24 H 2.651043 2.156830 2.734924 3.095762 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451508 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736980 1.090329 1.772134 0.000000 20 H 3.766974 1.090777 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721715 3.451998 2.784532 22 H 3.730675 2.740632 2.502545 3.723848 3.133971 23 H 3.127265 2.764652 3.072250 3.776478 2.599196 24 H 2.516600 3.452892 3.721428 4.285198 3.781617 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090804 1.768661 0.000000 24 H 1.089641 1.770270 1.773883 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 -2.705451 1.078490 0.178266 2 1 0 -2.378811 2.017484 -0.261582 3 1 0 -3.784115 0.967037 0.031235 4 1 0 -2.495781 1.088743 1.253486 5 8 0 -2.003291 0.039312 -0.459533 6 6 0 -2.370640 -1.234747 0.021172 7 1 0 -1.732141 -1.964769 -0.470706 8 1 0 -2.222682 -1.300705 1.104050 9 1 0 -3.419335 -1.445920 -0.207839 10 1 0 -0.169975 -0.180346 -1.011909 11 8 0 0.738606 -0.502748 -1.089434 12 6 0 1.485333 0.016987 0.004412 13 6 0 2.901635 -0.503623 -0.176766 14 1 0 3.550871 -0.144398 0.621880 15 1 0 2.901221 -1.593352 -0.167590 16 1 0 3.300173 -0.168052 -1.133746 17 6 0 0.893448 -0.483880 1.319991 18 1 0 -0.121348 -0.100880 1.446260 19 1 0 0.856127 -1.573570 1.319044 20 1 0 1.491204 -0.153343 2.170419 21 6 0 1.461202 1.542231 -0.038143 22 1 0 0.434675 1.903867 0.055375 23 1 0 2.048430 1.968417 0.776339 24 1 0 1.865801 1.894517 -0.986569 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397474 0.9356492 0.8694392 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 426.8969385232 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079563/Gau-30764.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 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(RM062X) = -388.679178303 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0055 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 -0.000000442 -0.000000599 0.000000695 2 1 -0.000000622 -0.000000567 0.000000792 3 1 -0.000000345 -0.000001143 0.000000851 4 1 -0.000000065 -0.000000960 0.000000704 5 8 0.000000002 -0.000000523 0.000000367 6 6 0.000000176 -0.000000882 0.000000184 7 1 0.000000538 -0.000000416 -0.000000145 8 1 0.000000571 -0.000000765 0.000000066 9 1 0.000000505 -0.000000927 0.000000300 10 1 -0.000000348 0.000000220 -0.000000098 11 8 0.000000029 0.000000497 -0.000000262 12 6 -0.000000092 0.000000503 -0.000000214 13 6 0.000000152 0.000000981 -0.000000586 14 1 0.000000113 0.000000901 -0.000000703 15 1 0.000000434 0.000000925 -0.000000894 16 1 -0.000000163 0.000001261 -0.000000608 17 6 0.000000407 0.000000008 -0.000000227 18 1 0.000000297 -0.000000333 -0.000000008 19 1 0.000000668 0.000000003 -0.000000539 20 1 0.000000402 -0.000000045 -0.000000305 21 6 -0.000000306 0.000000547 0.000000146 22 1 -0.000000543 0.000000124 0.000000366 23 1 -0.000000557 0.000000393 -0.000000079 24 1 -0.000000812 0.000000796 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001261 RMS 0.000000542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000113 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= 1.46D-10 DEPred=-1.31D-11 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.96D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Eigenvalues --- 0.00403 0.00440 0.00501 0.00603 0.01445 Eigenvalues --- 0.01556 0.01602 0.02183 0.04631 0.04777 Eigenvalues --- 0.05220 0.05599 0.05616 0.05685 0.05713 Eigenvalues --- 0.05819 0.06201 0.06300 0.07149 0.07739 Eigenvalues --- 0.07781 0.08094 0.10005 0.12756 0.14894 Eigenvalues --- 0.15451 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 0.16048 0.16480 Eigenvalues --- 0.18039 0.20017 0.22432 0.27190 0.29582 Eigenvalues --- 0.29850 0.30433 0.32725 0.33929 0.34204 Eigenvalues --- 0.34439 0.34485 0.34511 0.34649 0.34760 Eigenvalues --- 0.34784 0.34820 0.34828 0.34860 0.35005 Eigenvalues --- 0.35135 0.36306 0.42367 0.44131 0.50575 Eigenvalues --- 0.59436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.21794 0.27808 0.11624 0.38773 Iteration 1 RMS(Cart)= 0.00000369 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66528 R6 3.64204 0.00000 0.00000 0.00000 0.00000 3.64203 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96351 0.00000 0.00000 0.00000 0.00000 1.96351 A8 2.33064 0.00000 0.00000 0.00000 0.00000 2.33064 A9 1.81572 0.00000 0.00000 0.00000 0.00000 1.81572 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 A17 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89178 0.00000 0.00000 0.00000 0.00000 1.89177 A30 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00000 0.00000 0.73308 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81847 0.00000 0.00000 0.00000 0.00000 2.81847 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00000 0.00000 -1.35489 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07076 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99127 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12097 D10 -0.44063 0.00000 0.00000 0.00000 0.00000 -0.44063 D11 1.63886 0.00000 0.00000 0.00000 0.00000 1.63886 D12 -2.53209 0.00000 0.00000 0.00000 0.00000 -2.53209 D13 2.01998 0.00000 0.00001 0.00000 0.00000 2.01998 D14 -0.44807 0.00000 0.00001 0.00000 0.00000 -0.44806 D15 -1.36357 0.00000 0.00000 0.00000 0.00000 -1.36357 D16 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D17 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D18 -1.04495 0.00000 0.00000 0.00000 0.00000 -1.04495 D19 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D20 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D21 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D22 -1.07426 0.00000 0.00000 0.00000 0.00000 -1.07426 D23 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D24 3.10774 0.00000 0.00000 0.00000 0.00000 3.10774 D25 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D26 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D27 -1.03793 0.00000 0.00000 0.00000 0.00000 -1.03793 D28 -1.11635 0.00000 0.00000 0.00000 0.00000 -1.11636 D29 0.97129 0.00000 0.00000 0.00000 0.00000 0.97128 D30 3.07373 0.00000 0.00000 0.00000 0.00000 3.07373 D31 3.13535 0.00000 0.00000 0.00000 0.00000 3.13535 D32 -1.06020 0.00000 0.00000 0.00000 0.00000 -1.06020 D33 1.04225 0.00000 0.00000 0.00000 0.00000 1.04225 D34 0.99281 0.00000 0.00000 0.00000 0.00000 0.99280 D35 3.08045 0.00000 0.00000 0.00000 0.00000 3.08044 D36 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D37 1.07413 0.00000 0.00000 0.00000 0.00000 1.07413 D38 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D39 -1.01025 0.00000 0.00000 0.00000 0.00000 -1.01025 D40 3.10465 0.00000 0.00000 0.00000 0.00000 3.10465 D41 -1.08581 0.00000 0.00000 0.00000 0.00000 -1.08581 D42 1.02028 0.00000 0.00000 0.00000 0.00000 1.02028 D43 -1.03740 0.00000 0.00000 0.00000 0.00000 -1.03740 D44 1.05533 0.00000 0.00000 0.00000 0.00000 1.05533 D45 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.053727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705454 1.078489 0.178262 2 1 0 -2.378816 2.017482 -0.261589 3 1 0 -3.784118 0.967033 0.031231 4 1 0 -2.495784 1.088745 1.253482 5 8 0 -2.003292 0.039310 -0.459534 6 6 0 -2.370638 -1.234748 0.021176 7 1 0 -1.732137 -1.964770 -0.470700 8 1 0 -2.222681 -1.300702 1.104054 9 1 0 -3.419332 -1.445924 -0.207835 10 1 0 -0.169975 -0.180346 -1.011908 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503619 -0.176767 14 1 0 3.550872 -0.144396 0.621879 15 1 0 2.901223 -1.593349 -0.167593 16 1 0 3.300173 -0.168047 -1.133747 17 6 0 0.893450 -0.483882 1.319992 18 1 0 -0.121347 -0.100883 1.446262 19 1 0 0.856130 -1.573572 1.319042 20 1 0 1.491207 -0.153346 2.170419 21 6 0 1.461200 1.542232 -0.038140 22 1 0 0.434673 1.903866 0.055380 23 1 0 2.048429 1.968417 0.776342 24 1 0 1.865797 1.894520 -0.986566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780919 1.780033 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342615 3.264510 2.616461 2.633033 1.410408 7 H 3.260356 4.039833 3.613590 3.588860 2.022372 8 H 2.598213 3.591616 2.954938 2.409642 2.070887 9 H 2.651670 3.616731 2.452057 3.068051 2.067473 10 H 3.070801 3.205059 3.932766 3.485968 1.927282 11 O 3.996112 4.093311 4.885814 4.299230 2.865066 12 C 4.326627 4.359401 5.354476 4.307915 3.519410 13 C 5.836828 5.852035 6.848750 5.806322 4.942979 14 H 6.390137 6.373023 7.442191 6.203354 5.661443 15 H 6.220382 6.397323 7.161625 6.191992 5.177361 16 H 6.272381 6.147203 7.268614 6.393082 5.350168 17 C 4.086154 4.412022 5.064158 3.736908 3.439702 18 H 3.110683 3.535589 4.069232 2.662767 2.682057 19 H 4.584722 5.085168 5.444725 4.281069 3.733766 20 H 4.806045 5.060063 5.801761 4.275472 4.377818 21 C 4.197962 3.875759 5.277217 4.187082 3.799875 22 H 3.249114 2.833566 4.321624 3.269166 3.112133 23 H 4.873301 4.547549 5.964609 4.653101 4.654598 24 H 4.787386 4.307836 5.815297 4.968951 4.323126 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093984 1.784637 1.781605 0.000000 10 H 2.649895 2.432576 3.153743 3.578623 0.000000 11 O 3.381817 2.936821 3.770589 4.353763 0.967199 12 C 4.054089 3.808571 4.085937 5.122588 1.952407 13 C 5.326406 4.867567 5.341766 6.390895 3.199494 14 H 6.050950 5.693652 5.907914 7.139058 4.063897 15 H 5.287414 4.658095 5.287449 6.322403 3.484495 16 H 5.884709 5.384421 6.065688 6.902321 3.472308 17 C 3.592352 3.506182 3.228636 4.675454 2.580846 18 H 2.894104 3.121453 2.443825 3.927071 2.459935 19 H 3.494466 3.171015 3.098346 4.541720 2.902981 20 H 4.550003 4.543866 4.030698 5.607161 3.589912 21 C 4.732665 4.762728 4.791436 5.725161 2.564416 22 H 4.209732 4.465218 4.293076 5.113094 2.418397 23 H 5.509873 5.596227 5.388591 6.520946 3.568801 24 H 5.362392 5.301450 5.594264 6.300602 2.906902 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090130 0.000000 15 H 2.591547 2.151166 1.089769 1.773352 0.000000 16 H 2.583720 2.150184 1.089611 1.773593 1.767513 17 C 2.414470 1.527071 2.504693 2.768485 2.734041 18 H 2.707539 2.162000 3.454684 3.763866 3.737367 19 H 2.638416 2.157320 2.750698 3.128932 2.528415 20 H 3.363797 2.172702 2.760667 2.576873 3.086755 21 C 2.410248 1.526028 2.505909 2.765333 3.452868 22 H 2.682305 2.160276 3.454821 3.771869 4.285336 23 H 3.362053 2.172792 2.783405 2.597147 3.782122 24 H 2.651043 2.156830 2.734924 3.095763 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451508 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090777 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721714 3.451998 2.784532 22 H 3.730675 2.740631 2.502544 3.723848 3.133972 23 H 3.127264 2.764652 3.072250 3.776478 2.599197 24 H 2.516600 3.452892 3.721428 4.285198 3.781617 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090804 1.768661 0.000000 24 H 1.089641 1.770270 1.773883 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 -2.705453 1.078490 0.178262 2 1 0 -2.378815 2.017483 -0.261589 3 1 0 -3.784117 0.967035 0.031231 4 1 0 -2.495783 1.088746 1.253482 5 8 0 -2.003292 0.039311 -0.459534 6 6 0 -2.370639 -1.234747 0.021175 7 1 0 -1.732138 -1.964770 -0.470700 8 1 0 -2.222681 -1.300701 1.104054 9 1 0 -3.419333 -1.445922 -0.207836 10 1 0 -0.169975 -0.180346 -1.011909 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503620 -0.176767 14 1 0 3.550872 -0.144397 0.621878 15 1 0 2.901222 -1.593350 -0.167594 16 1 0 3.300173 -0.168048 -1.133748 17 6 0 0.893450 -0.483882 1.319991 18 1 0 -0.121346 -0.100883 1.446262 19 1 0 0.856129 -1.573572 1.319042 20 1 0 1.491207 -0.153347 2.170419 21 6 0 1.461201 1.542232 -0.038140 22 1 0 0.434674 1.903866 0.055380 23 1 0 2.048430 1.968416 0.776342 24 1 0 1.865798 1.894519 -0.986566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397474 0.9356489 0.8694389 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 426.8969051796 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079563/Gau-30764.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(RM062X) = -388.679178303 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0055 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 -0.000000381 -0.000000619 0.000000800 2 1 -0.000000621 -0.000000597 0.000000876 3 1 -0.000000284 -0.000001092 0.000000845 4 1 -0.000000092 -0.000001034 0.000000664 5 8 0.000000044 -0.000000428 0.000000328 6 6 0.000000227 -0.000000890 0.000000149 7 1 0.000000506 -0.000000357 -0.000000176 8 1 0.000000570 -0.000000863 0.000000077 9 1 0.000000372 -0.000000908 0.000000261 10 1 -0.000000272 0.000000225 -0.000000069 11 8 -0.000000003 0.000000483 -0.000000209 12 6 -0.000000028 0.000000481 -0.000000284 13 6 0.000000089 0.000000931 -0.000000599 14 1 0.000000132 0.000000943 -0.000000662 15 1 0.000000419 0.000000919 -0.000000862 16 1 -0.000000158 0.000001246 -0.000000626 17 6 0.000000378 0.000000003 -0.000000250 18 1 0.000000263 -0.000000319 -0.000000023 19 1 0.000000673 -0.000000015 -0.000000498 20 1 0.000000394 -0.000000003 -0.000000307 21 6 -0.000000436 0.000000482 0.000000082 22 1 -0.000000577 0.000000160 0.000000327 23 1 -0.000000477 0.000000461 0.000000060 24 1 -0.000000739 0.000000791 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001246 RMS 0.000000537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000068 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= -5.92D-11 DEPred=-3.05D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 7.45D-06 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00352 0.00441 0.00498 0.00574 0.01463 Eigenvalues --- 0.01531 0.01616 0.02235 0.04223 0.04595 Eigenvalues --- 0.05185 0.05601 0.05611 0.05695 0.05713 Eigenvalues --- 0.05818 0.06208 0.06361 0.07373 0.07777 Eigenvalues --- 0.07957 0.08111 0.11596 0.14012 0.15310 Eigenvalues --- 0.15381 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.16316 0.16648 Eigenvalues --- 0.20147 0.22272 0.26796 0.29065 0.29745 Eigenvalues --- 0.30207 0.31440 0.33271 0.34202 0.34398 Eigenvalues --- 0.34427 0.34490 0.34642 0.34756 0.34777 Eigenvalues --- 0.34793 0.34820 0.34852 0.34916 0.35031 Eigenvalues --- 0.35305 0.41498 0.43984 0.47965 0.50252 Eigenvalues --- 0.53368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35071 0.23813 0.11491 0.09012 0.20613 Iteration 1 RMS(Cart)= 0.00000154 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66529 R6 3.64203 0.00000 0.00000 0.00000 0.00000 3.64203 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96351 0.00000 0.00000 0.00000 0.00000 1.96351 A8 2.33064 0.00000 0.00000 0.00000 0.00000 2.33063 A9 1.81572 0.00000 0.00000 0.00000 0.00000 1.81572 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91620 0.00000 0.00000 0.00000 0.00000 1.91620 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00000 0.00000 2.83897 A17 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A30 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00000 0.00000 0.73308 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81847 0.00000 0.00000 0.00000 0.00000 2.81847 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00000 0.00000 -1.35489 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07076 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99127 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12097 D10 -0.44063 0.00000 0.00000 0.00000 0.00000 -0.44063 D11 1.63886 0.00000 0.00000 0.00000 0.00000 1.63886 D12 -2.53209 0.00000 0.00000 0.00000 0.00000 -2.53209 D13 2.01998 0.00000 0.00000 0.00000 0.00000 2.01998 D14 -0.44806 0.00000 0.00000 0.00000 0.00000 -0.44807 D15 -1.36357 0.00000 0.00000 0.00000 0.00000 -1.36357 D16 -3.12903 0.00000 0.00000 0.00000 0.00000 -3.12903 D17 1.07083 0.00000 0.00000 0.00000 0.00000 1.07083 D18 -1.04495 0.00000 0.00000 0.00000 0.00000 -1.04495 D19 3.13436 0.00000 0.00000 0.00000 0.00000 3.13436 D20 -1.04759 0.00000 0.00000 0.00000 0.00000 -1.04759 D21 1.03318 0.00000 0.00000 0.00000 0.00000 1.03318 D22 -1.07426 0.00000 0.00000 0.00000 0.00000 -1.07426 D23 1.02697 0.00000 0.00000 0.00000 0.00000 1.02697 D24 3.10774 0.00000 0.00000 0.00000 0.00000 3.10774 D25 1.06325 0.00000 0.00000 0.00000 0.00000 1.06325 D26 -3.11870 0.00000 0.00000 0.00000 0.00000 -3.11870 D27 -1.03793 0.00000 0.00000 0.00000 0.00000 -1.03793 D28 -1.11636 0.00000 0.00000 0.00000 0.00000 -1.11635 D29 0.97128 0.00000 0.00000 0.00000 0.00000 0.97128 D30 3.07373 0.00000 0.00000 0.00000 0.00000 3.07373 D31 3.13535 0.00000 0.00000 0.00000 0.00000 3.13535 D32 -1.06020 0.00000 0.00000 0.00000 0.00000 -1.06020 D33 1.04225 0.00000 0.00000 0.00000 0.00000 1.04225 D34 0.99280 0.00000 0.00000 0.00000 0.00000 0.99281 D35 3.08044 0.00000 0.00000 0.00000 0.00000 3.08044 D36 -1.10029 0.00000 0.00000 0.00000 0.00000 -1.10029 D37 1.07413 0.00000 0.00000 0.00000 0.00000 1.07413 D38 -3.11633 0.00000 0.00000 0.00000 0.00000 -3.11633 D39 -1.01025 0.00000 0.00000 0.00000 0.00000 -1.01025 D40 3.10465 0.00000 0.00000 0.00000 0.00000 3.10466 D41 -1.08581 0.00000 0.00000 0.00000 0.00000 -1.08581 D42 1.02028 0.00000 0.00000 0.00000 0.00000 1.02028 D43 -1.03740 0.00000 0.00000 0.00000 0.00000 -1.03739 D44 1.05533 0.00000 0.00000 0.00000 0.00000 1.05533 D45 -3.12177 0.00000 0.00000 0.00000 0.00000 -3.12177 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.651370D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,5) 1.407 -DE/DX = 0.0 ! ! R5 R(5,6) 1.4104 -DE/DX = 0.0 ! ! R6 R(5,10) 1.9273 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0949 -DE/DX = 0.0 ! ! R9 R(6,9) 1.094 -DE/DX = 0.0 ! ! R10 R(10,11) 0.9672 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4228 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5198 -DE/DX = 0.0 ! ! R13 R(12,17) 1.5271 -DE/DX = 0.0 ! ! R14 R(12,21) 1.526 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0898 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(17,18) 1.092 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0903 -DE/DX = 0.0 ! ! R20 R(17,20) 1.0908 -DE/DX = 0.0 ! ! R21 R(21,22) 1.0924 -DE/DX = 0.0 ! ! R22 R(21,23) 1.0908 -DE/DX = 0.0 ! ! R23 R(21,24) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.2545 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3603 -DE/DX = 0.0 ! ! A3 A(2,1,5) 107.7329 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7518 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8408 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.8731 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.5006 -DE/DX = 0.0 ! ! A8 A(1,5,10) 133.5356 -DE/DX = 0.0 ! ! A9 A(6,5,10) 104.0333 -DE/DX = 0.0 ! ! A10 A(5,6,7) 107.417 -DE/DX = 0.0 ! ! A11 A(5,6,8) 110.8729 -DE/DX = 0.0 ! ! A12 A(5,6,9) 110.6523 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.1208 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7899 -DE/DX = 0.0 ! ! A15 A(8,6,9) 108.962 -DE/DX = 0.0 ! ! A16 A(5,10,11) 162.661 -DE/DX = 0.0 ! ! A17 A(10,11,12) 108.0379 -DE/DX = 0.0 ! ! A18 A(11,12,13) 105.8023 -DE/DX = 0.0 ! ! A19 A(11,12,17) 109.8221 -DE/DX = 0.0 ! ! A20 A(11,12,21) 109.5954 -DE/DX = 0.0 ! ! A21 A(13,12,17) 110.5821 -DE/DX = 0.0 ! ! A22 A(13,12,21) 110.7192 -DE/DX = 0.0 ! ! A23 A(17,12,21) 110.2257 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.7804 -DE/DX = 0.0 ! ! A25 A(12,13,15) 109.949 -DE/DX = 0.0 ! ! A26 A(12,13,16) 109.8805 -DE/DX = 0.0 ! ! A27 A(14,13,15) 108.879 -DE/DX = 0.0 ! ! A28 A(14,13,16) 108.9124 -DE/DX = 0.0 ! ! A29 A(15,13,16) 108.3907 -DE/DX = 0.0 ! ! A30 A(12,17,18) 110.168 -DE/DX = 0.0 ! ! A31 A(12,17,19) 109.8963 -DE/DX = 0.0 ! ! A32 A(12,17,20) 111.0927 -DE/DX = 0.0 ! ! A33 A(18,17,19) 108.5917 -DE/DX = 0.0 ! ! A34 A(18,17,20) 108.2302 -DE/DX = 0.0 ! ! A35 A(19,17,20) 108.8013 -DE/DX = 0.0 ! ! A36 A(12,21,22) 110.0815 -DE/DX = 0.0 ! ! A37 A(12,21,23) 111.1722 -DE/DX = 0.0 ! ! A38 A(12,21,24) 109.9707 -DE/DX = 0.0 ! ! A39 A(22,21,23) 108.2175 -DE/DX = 0.0 ! ! A40 A(22,21,24) 108.4463 -DE/DX = 0.0 ! ! A41 A(23,21,24) 108.8868 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -178.9177 -DE/DX = 0.0 ! ! D2 D(2,1,5,10) 42.0025 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -59.4335 -DE/DX = 0.0 ! ! D4 D(3,1,5,10) 161.4867 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) 61.4503 -DE/DX = 0.0 ! ! D6 D(4,1,5,10) -77.6296 -DE/DX = 0.0 ! ! D7 D(1,5,6,7) -175.9417 -DE/DX = 0.0 ! ! D8 D(1,5,6,8) -56.7957 -DE/DX = 0.0 ! ! D9 D(1,5,6,9) 64.2267 -DE/DX = 0.0 ! ! D10 D(10,5,6,7) -25.2464 -DE/DX = 0.0 ! ! D11 D(10,5,6,8) 93.8997 -DE/DX = 0.0 ! ! D12 D(10,5,6,9) -145.0779 -DE/DX = 0.0 ! ! D13 D(1,5,10,11) 115.7365 -DE/DX = 0.0 ! ! D14 D(6,5,10,11) -25.6722 -DE/DX = 0.0 ! ! D15 D(5,10,11,12) -78.127 -DE/DX = 0.0 ! ! D16 D(10,11,12,13) -179.2803 -DE/DX = 0.0 ! ! D17 D(10,11,12,17) 61.354 -DE/DX = 0.0 ! ! D18 D(10,11,12,21) -59.8714 -DE/DX = 0.0 ! ! D19 D(11,12,13,14) 179.5856 -DE/DX = 0.0 ! ! D20 D(11,12,13,15) -60.0226 -DE/DX = 0.0 ! ! D21 D(11,12,13,16) 59.1968 -DE/DX = 0.0 ! ! D22 D(17,12,13,14) -61.5508 -DE/DX = 0.0 ! ! D23 D(17,12,13,15) 58.841 -DE/DX = 0.0 ! ! D24 D(17,12,13,16) 178.0604 -DE/DX = 0.0 ! ! D25 D(21,12,13,14) 60.9197 -DE/DX = 0.0 ! ! D26 D(21,12,13,15) -178.6885 -DE/DX = 0.0 ! ! D27 D(21,12,13,16) -59.4691 -DE/DX = 0.0 ! ! D28 D(11,12,17,18) -63.9625 -DE/DX = 0.0 ! ! D29 D(11,12,17,19) 55.6505 -DE/DX = 0.0 ! ! D30 D(11,12,17,20) 176.112 -DE/DX = 0.0 ! ! D31 D(13,12,17,18) 179.642 -DE/DX = 0.0 ! ! D32 D(13,12,17,19) -60.745 -DE/DX = 0.0 ! ! D33 D(13,12,17,20) 59.7165 -DE/DX = 0.0 ! ! D34 D(21,12,17,18) 56.8835 -DE/DX = 0.0 ! ! D35 D(21,12,17,19) 176.4965 -DE/DX = 0.0 ! ! D36 D(21,12,17,20) -63.0421 -DE/DX = 0.0 ! ! D37 D(11,12,21,22) 61.5433 -DE/DX = 0.0 ! ! D38 D(11,12,21,23) -178.5525 -DE/DX = 0.0 ! ! D39 D(11,12,21,24) -57.8828 -DE/DX = 0.0 ! ! D40 D(13,12,21,22) 177.8836 -DE/DX = 0.0 ! ! D41 D(13,12,21,23) -62.2122 -DE/DX = 0.0 ! ! D42 D(13,12,21,24) 58.4575 -DE/DX = 0.0 ! ! D43 D(17,12,21,22) -59.4384 -DE/DX = 0.0 ! ! D44 D(17,12,21,23) 60.4659 -DE/DX = 0.0 ! ! D45 D(17,12,21,24) -178.8645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705454 1.078489 0.178262 2 1 0 -2.378816 2.017482 -0.261589 3 1 0 -3.784118 0.967033 0.031231 4 1 0 -2.495784 1.088745 1.253482 5 8 0 -2.003292 0.039310 -0.459534 6 6 0 -2.370638 -1.234748 0.021176 7 1 0 -1.732137 -1.964770 -0.470700 8 1 0 -2.222681 -1.300702 1.104054 9 1 0 -3.419332 -1.445924 -0.207835 10 1 0 -0.169975 -0.180346 -1.011908 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503619 -0.176767 14 1 0 3.550872 -0.144396 0.621879 15 1 0 2.901223 -1.593349 -0.167593 16 1 0 3.300173 -0.168047 -1.133747 17 6 0 0.893450 -0.483882 1.319992 18 1 0 -0.121347 -0.100883 1.446262 19 1 0 0.856130 -1.573572 1.319042 20 1 0 1.491207 -0.153346 2.170419 21 6 0 1.461200 1.542232 -0.038140 22 1 0 0.434673 1.903866 0.055380 23 1 0 2.048429 1.968417 0.776342 24 1 0 1.865797 1.894520 -0.986566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780919 1.780033 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342615 3.264510 2.616461 2.633033 1.410408 7 H 3.260356 4.039833 3.613590 3.588860 2.022372 8 H 2.598213 3.591616 2.954938 2.409642 2.070887 9 H 2.651670 3.616731 2.452057 3.068051 2.067473 10 H 3.070801 3.205059 3.932766 3.485968 1.927282 11 O 3.996112 4.093311 4.885814 4.299230 2.865066 12 C 4.326627 4.359401 5.354476 4.307915 3.519410 13 C 5.836828 5.852035 6.848750 5.806322 4.942979 14 H 6.390137 6.373023 7.442191 6.203354 5.661443 15 H 6.220382 6.397323 7.161625 6.191992 5.177361 16 H 6.272381 6.147203 7.268614 6.393082 5.350168 17 C 4.086154 4.412022 5.064158 3.736908 3.439702 18 H 3.110683 3.535589 4.069232 2.662767 2.682057 19 H 4.584722 5.085168 5.444725 4.281069 3.733766 20 H 4.806045 5.060063 5.801761 4.275472 4.377818 21 C 4.197962 3.875759 5.277217 4.187082 3.799875 22 H 3.249114 2.833566 4.321624 3.269166 3.112133 23 H 4.873301 4.547549 5.964609 4.653101 4.654598 24 H 4.787386 4.307836 5.815297 4.968951 4.323126 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093984 1.784637 1.781605 0.000000 10 H 2.649895 2.432576 3.153743 3.578623 0.000000 11 O 3.381817 2.936821 3.770589 4.353763 0.967199 12 C 4.054089 3.808571 4.085937 5.122588 1.952407 13 C 5.326406 4.867567 5.341766 6.390895 3.199494 14 H 6.050950 5.693652 5.907914 7.139058 4.063897 15 H 5.287414 4.658095 5.287449 6.322403 3.484495 16 H 5.884709 5.384421 6.065688 6.902321 3.472308 17 C 3.592352 3.506182 3.228636 4.675454 2.580846 18 H 2.894104 3.121453 2.443825 3.927071 2.459935 19 H 3.494466 3.171015 3.098346 4.541720 2.902981 20 H 4.550003 4.543866 4.030698 5.607161 3.589912 21 C 4.732665 4.762728 4.791436 5.725161 2.564416 22 H 4.209732 4.465218 4.293076 5.113094 2.418397 23 H 5.509873 5.596227 5.388591 6.520946 3.568801 24 H 5.362392 5.301450 5.594264 6.300602 2.906902 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090130 0.000000 15 H 2.591547 2.151166 1.089769 1.773352 0.000000 16 H 2.583720 2.150184 1.089611 1.773593 1.767513 17 C 2.414470 1.527071 2.504693 2.768485 2.734041 18 H 2.707539 2.162000 3.454684 3.763866 3.737367 19 H 2.638416 2.157320 2.750698 3.128932 2.528415 20 H 3.363797 2.172702 2.760667 2.576873 3.086755 21 C 2.410248 1.526028 2.505909 2.765333 3.452868 22 H 2.682305 2.160276 3.454821 3.771869 4.285336 23 H 3.362053 2.172792 2.783405 2.597147 3.782122 24 H 2.651043 2.156830 2.734924 3.095763 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451508 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090777 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721714 3.451998 2.784532 22 H 3.730675 2.740631 2.502544 3.723848 3.133972 23 H 3.127264 2.764652 3.072250 3.776478 2.599197 24 H 2.516600 3.452892 3.721428 4.285198 3.781617 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090804 1.768661 0.000000 24 H 1.089641 1.770270 1.773883 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 -2.705453 1.078490 0.178262 2 1 0 -2.378815 2.017483 -0.261589 3 1 0 -3.784117 0.967035 0.031231 4 1 0 -2.495783 1.088746 1.253482 5 8 0 -2.003292 0.039311 -0.459534 6 6 0 -2.370639 -1.234747 0.021175 7 1 0 -1.732138 -1.964770 -0.470700 8 1 0 -2.222681 -1.300701 1.104054 9 1 0 -3.419333 -1.445922 -0.207836 10 1 0 -0.169975 -0.180346 -1.011909 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503620 -0.176767 14 1 0 3.550872 -0.144397 0.621878 15 1 0 2.901222 -1.593350 -0.167594 16 1 0 3.300173 -0.168048 -1.133748 17 6 0 0.893450 -0.483882 1.319991 18 1 0 -0.121346 -0.100883 1.446262 19 1 0 0.856129 -1.573572 1.319042 20 1 0 1.491207 -0.153347 2.170419 21 6 0 1.461201 1.542232 -0.038140 22 1 0 0.434674 1.903866 0.055380 23 1 0 2.048430 1.968416 0.776342 24 1 0 1.865798 1.894519 -0.986566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397474 0.9356489 0.8694389 ********************************************************************** 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 -- -19.64866 -19.59426 -10.59191 -10.58784 -10.58172 Alpha occ. eigenvalues -- -10.51699 -10.51572 -10.51096 -1.18086 -1.12435 Alpha occ. eigenvalues -- -0.88089 -0.83393 -0.77695 -0.77597 -0.74455 Alpha occ. eigenvalues -- -0.64054 -0.57349 -0.57048 -0.56420 -0.54905 Alpha occ. eigenvalues -- -0.51552 -0.51315 -0.47799 -0.47215 -0.45826 Alpha occ. eigenvalues -- -0.45332 -0.43694 -0.42210 -0.41345 -0.41138 Alpha occ. eigenvalues -- -0.40376 -0.36801 -0.35156 -0.32837 Alpha virt. eigenvalues -- -0.00915 0.00335 0.00561 0.01026 0.02076 Alpha virt. eigenvalues -- 0.02213 0.02467 0.03000 0.03138 0.04216 Alpha virt. eigenvalues -- 0.04412 0.04884 0.05015 0.05438 0.06366 Alpha virt. eigenvalues -- 0.06931 0.07153 0.07964 0.08308 0.08920 Alpha virt. eigenvalues -- 0.09142 0.09512 0.09878 0.10087 0.10250 Alpha virt. eigenvalues -- 0.10535 0.10732 0.11034 0.11462 0.11597 Alpha virt. eigenvalues -- 0.11987 0.12192 0.12591 0.13104 0.13340 Alpha virt. eigenvalues -- 0.13640 0.13961 0.14968 0.15248 0.15949 Alpha virt. eigenvalues -- 0.16495 0.16598 0.17260 0.17772 0.18305 Alpha virt. eigenvalues -- 0.18906 0.19741 0.20260 0.21020 0.21196 Alpha virt. eigenvalues -- 0.21663 0.21856 0.22791 0.23132 0.23780 Alpha virt. eigenvalues -- 0.23929 0.24678 0.24976 0.25699 0.25868 Alpha virt. eigenvalues -- 0.26274 0.26495 0.26906 0.27555 0.27621 Alpha virt. eigenvalues -- 0.28018 0.28517 0.28972 0.29229 0.29461 Alpha virt. eigenvalues -- 0.29777 0.30065 0.30608 0.31129 0.31694 Alpha virt. eigenvalues -- 0.32056 0.32393 0.32716 0.33084 0.33155 Alpha virt. eigenvalues -- 0.33401 0.33909 0.34199 0.34459 0.34777 Alpha virt. eigenvalues -- 0.35238 0.35524 0.36032 0.36144 0.36466 Alpha virt. eigenvalues -- 0.36724 0.37041 0.37788 0.37966 0.38077 Alpha virt. eigenvalues -- 0.38499 0.39246 0.39330 0.39659 0.40159 Alpha virt. eigenvalues -- 0.40430 0.40931 0.40981 0.41635 0.42011 Alpha virt. eigenvalues -- 0.42498 0.43310 0.43483 0.43956 0.44387 Alpha virt. eigenvalues -- 0.44811 0.45037 0.45632 0.46379 0.46706 Alpha virt. eigenvalues -- 0.47298 0.47643 0.48030 0.48848 0.49306 Alpha virt. eigenvalues -- 0.49757 0.50450 0.51013 0.51333 0.51387 Alpha virt. eigenvalues -- 0.51785 0.52203 0.52334 0.53406 0.54155 Alpha virt. eigenvalues -- 0.54523 0.54841 0.55129 0.55724 0.56530 Alpha virt. eigenvalues -- 0.57127 0.57610 0.57843 0.59114 0.59684 Alpha virt. eigenvalues -- 0.59855 0.60516 0.61632 0.62717 0.63459 Alpha virt. eigenvalues -- 0.64216 0.64998 0.66353 0.66674 0.67142 Alpha virt. eigenvalues -- 0.67571 0.67883 0.68043 0.69111 0.69354 Alpha virt. eigenvalues -- 0.69842 0.70437 0.70782 0.71585 0.71885 Alpha virt. eigenvalues -- 0.72010 0.72823 0.73204 0.73341 0.74156 Alpha virt. eigenvalues -- 0.75388 0.76309 0.76431 0.76973 0.77317 Alpha virt. eigenvalues -- 0.77656 0.78187 0.78879 0.79372 0.80221 Alpha virt. eigenvalues -- 0.80419 0.81120 0.81617 0.82460 0.82658 Alpha virt. eigenvalues -- 0.83444 0.83967 0.84230 0.85071 0.85329 Alpha virt. eigenvalues -- 0.85814 0.86329 0.87144 0.87769 0.88286 Alpha virt. eigenvalues -- 0.88725 0.89213 0.89477 0.89957 0.90709 Alpha virt. eigenvalues -- 0.91151 0.91298 0.92593 0.92798 0.93786 Alpha virt. eigenvalues -- 0.93987 0.94704 0.94862 0.95563 0.96256 Alpha virt. eigenvalues -- 0.96560 0.97062 0.98255 0.99036 0.99352 Alpha virt. eigenvalues -- 1.00327 1.00566 1.00715 1.01023 1.02696 Alpha virt. eigenvalues -- 1.02873 1.03031 1.03419 1.04513 1.04755 Alpha virt. eigenvalues -- 1.05518 1.05866 1.07129 1.08033 1.08501 Alpha virt. eigenvalues -- 1.09247 1.09959 1.10381 1.10869 1.11061 Alpha virt. eigenvalues -- 1.12073 1.12342 1.13199 1.13508 1.14144 Alpha virt. eigenvalues -- 1.14551 1.15291 1.15439 1.16098 1.16875 Alpha virt. eigenvalues -- 1.17254 1.18127 1.18304 1.19092 1.19368 Alpha virt. eigenvalues -- 1.21309 1.22032 1.22731 1.22924 1.23695 Alpha virt. eigenvalues -- 1.24390 1.25180 1.25534 1.26450 1.27307 Alpha virt. eigenvalues -- 1.27944 1.28462 1.28858 1.29964 1.30453 Alpha virt. eigenvalues -- 1.31144 1.31940 1.32535 1.32836 1.33965 Alpha virt. eigenvalues -- 1.34585 1.35452 1.36081 1.36489 1.37161 Alpha virt. eigenvalues -- 1.37769 1.38208 1.39275 1.40105 1.40655 Alpha virt. eigenvalues -- 1.42128 1.42275 1.42733 1.42788 1.43653 Alpha virt. eigenvalues -- 1.45055 1.45260 1.46031 1.46897 1.47081 Alpha virt. eigenvalues -- 1.47546 1.49194 1.49624 1.50213 1.50548 Alpha virt. eigenvalues -- 1.51141 1.51713 1.52313 1.53006 1.53316 Alpha virt. eigenvalues -- 1.53676 1.54190 1.55475 1.55886 1.56396 Alpha virt. eigenvalues -- 1.57070 1.57500 1.57842 1.58530 1.58873 Alpha virt. eigenvalues -- 1.59253 1.60151 1.60833 1.61320 1.61933 Alpha virt. eigenvalues -- 1.62676 1.62970 1.63486 1.64236 1.65049 Alpha virt. eigenvalues -- 1.65658 1.66035 1.67213 1.67687 1.68354 Alpha virt. eigenvalues -- 1.69265 1.70092 1.70883 1.71672 1.71964 Alpha virt. eigenvalues -- 1.72501 1.73436 1.74004 1.74481 1.74943 Alpha virt. eigenvalues -- 1.76267 1.77393 1.78160 1.78941 1.79520 Alpha virt. eigenvalues -- 1.80056 1.80266 1.81413 1.82293 1.83597 Alpha virt. eigenvalues -- 1.84636 1.85448 1.86124 1.88060 1.88309 Alpha virt. eigenvalues -- 1.89004 1.89927 1.90897 1.91732 1.92497 Alpha virt. eigenvalues -- 1.93501 1.94271 1.94862 1.95978 1.97021 Alpha virt. eigenvalues -- 1.97587 1.98144 1.99430 1.99648 1.99865 Alpha virt. eigenvalues -- 2.01309 2.02049 2.02869 2.03956 2.04294 Alpha virt. eigenvalues -- 2.05539 2.06923 2.07383 2.07520 2.09380 Alpha virt. eigenvalues -- 2.10688 2.11644 2.12402 2.13208 2.14200 Alpha virt. eigenvalues -- 2.14298 2.15137 2.15685 2.16768 2.17420 Alpha virt. eigenvalues -- 2.18039 2.19605 2.21335 2.22859 2.23767 Alpha virt. eigenvalues -- 2.24753 2.26180 2.27921 2.28935 2.30187 Alpha virt. eigenvalues -- 2.31633 2.33682 2.34227 2.36532 2.37731 Alpha virt. eigenvalues -- 2.39354 2.40810 2.44128 2.47753 2.50200 Alpha virt. eigenvalues -- 2.51031 2.52614 2.52812 2.54400 2.56148 Alpha virt. eigenvalues -- 2.58086 2.60563 2.60853 2.65243 2.66201 Alpha virt. eigenvalues -- 2.67054 2.71823 2.73636 2.75676 2.76892 Alpha virt. eigenvalues -- 2.78848 2.81025 2.82392 2.83773 2.86243 Alpha virt. eigenvalues -- 2.90547 2.92572 2.93871 2.94506 2.97811 Alpha virt. eigenvalues -- 2.99814 3.01143 3.02426 3.03386 3.04541 Alpha virt. eigenvalues -- 3.06137 3.07951 3.10528 3.14113 3.16806 Alpha virt. eigenvalues -- 3.19308 3.20039 3.21016 3.22983 3.23866 Alpha virt. eigenvalues -- 3.24282 3.25709 3.26195 3.27587 3.29803 Alpha virt. eigenvalues -- 3.30428 3.31665 3.34223 3.34651 3.35386 Alpha virt. eigenvalues -- 3.37364 3.37792 3.38479 3.40906 3.41794 Alpha virt. eigenvalues -- 3.43218 3.43849 3.45027 3.45612 3.46863 Alpha virt. eigenvalues -- 3.47012 3.47767 3.49347 3.50506 3.51005 Alpha virt. eigenvalues -- 3.51334 3.52282 3.52623 3.53644 3.54041 Alpha virt. eigenvalues -- 3.54741 3.54955 3.56907 3.57424 3.57862 Alpha virt. eigenvalues -- 3.58300 3.58918 3.60496 3.61842 3.62517 Alpha virt. eigenvalues -- 3.63594 3.64462 3.65489 3.66745 3.67365 Alpha virt. eigenvalues -- 3.68016 3.68738 3.69637 3.70140 3.70303 Alpha virt. eigenvalues -- 3.73144 3.73348 3.74088 3.74825 3.75805 Alpha virt. eigenvalues -- 3.76492 3.79083 3.80012 3.81036 3.82651 Alpha virt. eigenvalues -- 3.82749 3.83247 3.85044 3.85825 3.86331 Alpha virt. eigenvalues -- 3.87506 3.89319 3.89930 3.90964 3.91096 Alpha virt. eigenvalues -- 3.92027 3.92739 3.93969 3.94224 3.94510 Alpha virt. eigenvalues -- 3.96017 3.97302 3.98496 3.98680 4.00504 Alpha virt. eigenvalues -- 4.01624 4.02521 4.03618 4.04352 4.05325 Alpha virt. eigenvalues -- 4.05818 4.06408 4.08049 4.08839 4.11380 Alpha virt. eigenvalues -- 4.12154 4.13983 4.16181 4.16723 4.18018 Alpha virt. eigenvalues -- 4.20859 4.21900 4.23679 4.24940 4.25287 Alpha virt. eigenvalues -- 4.26898 4.27747 4.28375 4.29946 4.30444 Alpha virt. eigenvalues -- 4.31964 4.32829 4.33464 4.34245 4.35686 Alpha virt. eigenvalues -- 4.36932 4.38603 4.39478 4.41760 4.44002 Alpha virt. eigenvalues -- 4.44515 4.45895 4.46376 4.48594 4.49400 Alpha virt. eigenvalues -- 4.51154 4.52575 4.53115 4.54001 4.55000 Alpha virt. eigenvalues -- 4.55489 4.56429 4.56808 4.57744 4.58943 Alpha virt. eigenvalues -- 4.60111 4.61704 4.64068 4.65281 4.66071 Alpha virt. eigenvalues -- 4.66924 4.68721 4.69755 4.70454 4.72033 Alpha virt. eigenvalues -- 4.73502 4.73942 4.74947 4.77055 4.78180 Alpha virt. eigenvalues -- 4.79039 4.80534 4.81745 4.83486 4.84415 Alpha virt. eigenvalues -- 4.87665 4.89156 4.90757 4.91204 4.92326 Alpha virt. eigenvalues -- 4.94134 4.94874 4.96081 4.97553 4.98058 Alpha virt. eigenvalues -- 4.98764 5.00192 5.01056 5.02256 5.03426 Alpha virt. eigenvalues -- 5.04131 5.06511 5.07737 5.09125 5.10486 Alpha virt. eigenvalues -- 5.12308 5.13274 5.15774 5.16730 5.18483 Alpha virt. eigenvalues -- 5.20606 5.21597 5.23029 5.24441 5.25694 Alpha virt. eigenvalues -- 5.26978 5.28993 5.30063 5.31361 5.32946 Alpha virt. eigenvalues -- 5.34619 5.35882 5.37224 5.38562 5.39017 Alpha virt. eigenvalues -- 5.40550 5.44834 5.45550 5.48328 5.49437 Alpha virt. eigenvalues -- 5.49933 5.51001 5.53561 5.59340 5.65486 Alpha virt. eigenvalues -- 5.66659 5.67646 5.68052 5.69170 5.69925 Alpha virt. eigenvalues -- 5.71707 5.73555 5.76538 5.77396 5.82439 Alpha virt. eigenvalues -- 5.84265 5.87033 5.90744 5.91408 5.94243 Alpha virt. eigenvalues -- 5.96555 5.98638 6.02188 6.18255 6.25497 Alpha virt. eigenvalues -- 6.35725 6.36542 6.37400 6.39126 6.40847 Alpha virt. eigenvalues -- 6.43616 6.46847 6.48520 6.53708 6.56248 Alpha virt. eigenvalues -- 6.62464 6.65785 6.70198 6.72817 6.75201 Alpha virt. eigenvalues -- 6.78404 6.83442 6.93182 6.99744 7.02119 Alpha virt. eigenvalues -- 7.12583 7.15939 7.18539 7.22815 7.23435 Alpha virt. eigenvalues -- 7.30737 7.34573 7.42004 7.47246 7.63781 Alpha virt. eigenvalues -- 7.75424 7.86210 7.89653 8.25853 15.54680 Alpha virt. eigenvalues -- 16.94411 17.34474 17.46397 17.76427 17.97276 Alpha virt. eigenvalues -- 18.15873 19.26165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.688283 0.362596 0.449609 0.351653 0.040506 0.025717 2 H 0.362596 0.288154 0.000911 0.003564 -0.006115 0.000420 3 H 0.449609 0.000911 0.376467 0.005980 -0.063927 0.009006 4 H 0.351653 0.003564 0.005980 0.340323 -0.013993 -0.020502 5 O 0.040506 -0.006115 -0.063927 -0.013993 8.292827 0.063053 6 C 0.025717 0.000420 0.009006 -0.020502 0.063053 5.684975 7 H 0.005078 0.003029 -0.000775 -0.002410 -0.006113 0.362505 8 H -0.016243 -0.001787 -0.001096 -0.009401 -0.002527 0.362688 9 H -0.000896 0.000019 -0.004011 -0.002603 -0.032268 0.415017 10 H -0.011559 0.000648 0.001418 0.000903 -0.057093 0.003174 11 O 0.007151 0.000199 -0.000119 0.002378 -0.107263 -0.000709 12 C 0.001488 0.004256 -0.001607 0.000490 -0.008052 -0.011344 13 C 0.002043 0.000045 0.000137 -0.000493 0.004708 0.000150 14 H 0.000108 -0.000003 -0.000012 0.000008 0.000239 0.000183 15 H 0.000269 -0.000061 0.000022 0.000016 0.000499 0.000228 16 H -0.000080 -0.000010 0.000005 -0.000099 0.000202 0.000220 17 C -0.005054 -0.001399 -0.000533 -0.007594 0.019985 -0.010934 18 H -0.006528 0.000794 0.000507 0.003457 0.009750 -0.001314 19 H -0.003019 -0.000453 -0.000142 -0.000090 -0.010815 -0.001730 20 H 0.002454 0.000602 0.000183 -0.002162 -0.001293 0.003870 21 C -0.007064 -0.008476 0.001051 0.001080 -0.017578 0.002837 22 H 0.010977 -0.000589 0.000589 -0.002079 0.016205 0.001318 23 H -0.002241 -0.001306 -0.000067 0.000836 -0.001500 0.000488 24 H -0.000293 -0.000185 0.000144 0.000027 -0.002491 -0.000804 7 8 9 10 11 12 1 C 0.005078 -0.016243 -0.000896 -0.011559 0.007151 0.001488 2 H 0.003029 -0.001787 0.000019 0.000648 0.000199 0.004256 3 H -0.000775 -0.001096 -0.004011 0.001418 -0.000119 -0.001607 4 H -0.002410 -0.009401 -0.002603 0.000903 0.002378 0.000490 5 O -0.006113 -0.002527 -0.032268 -0.057093 -0.107263 -0.008052 6 C 0.362505 0.362688 0.415017 0.003174 -0.000709 -0.011344 7 H 0.281716 0.000967 0.000538 0.000332 0.017269 0.000495 8 H 0.000967 0.353623 0.004421 -0.003761 -0.005180 0.001428 9 H 0.000538 0.004421 0.369467 -0.002772 0.000263 0.000402 10 H 0.000332 -0.003761 -0.002772 0.806373 -0.204945 0.106782 11 O 0.017269 -0.005180 0.000263 -0.204945 9.655021 -0.534700 12 C 0.000495 0.001428 0.000402 0.106782 -0.534700 5.544496 13 C 0.001308 0.000561 0.000126 -0.045258 -0.009470 -0.515964 14 H -0.000010 0.000106 0.000015 -0.000825 0.004428 -0.093957 15 H -0.000063 0.000292 0.000011 -0.004886 0.005269 -0.078210 16 H 0.000057 -0.000065 0.000008 -0.008426 0.028548 -0.104334 17 C -0.004996 -0.004579 -0.000915 -0.010344 0.033057 0.069045 18 H 0.001019 -0.021415 0.001908 -0.008080 0.023458 -0.008761 19 H -0.005593 0.002384 0.000742 0.019945 0.005719 -0.031392 20 H 0.001030 -0.001011 -0.000085 -0.002036 0.008344 -0.061591 21 C -0.001591 0.003715 -0.000922 -0.019335 0.116354 -0.067912 22 H -0.000560 0.001769 -0.000490 -0.046416 0.022450 -0.071470 23 H -0.000115 0.000134 0.000013 0.002431 0.009277 -0.038506 24 H -0.000136 0.000033 -0.000045 0.017638 0.002736 -0.041394 13 14 15 16 17 18 1 C 0.002043 0.000108 0.000269 -0.000080 -0.005054 -0.006528 2 H 0.000045 -0.000003 -0.000061 -0.000010 -0.001399 0.000794 3 H 0.000137 -0.000012 0.000022 0.000005 -0.000533 0.000507 4 H -0.000493 0.000008 0.000016 -0.000099 -0.007594 0.003457 5 O 0.004708 0.000239 0.000499 0.000202 0.019985 0.009750 6 C 0.000150 0.000183 0.000228 0.000220 -0.010934 -0.001314 7 H 0.001308 -0.000010 -0.000063 0.000057 -0.004996 0.001019 8 H 0.000561 0.000106 0.000292 -0.000065 -0.004579 -0.021415 9 H 0.000126 0.000015 0.000011 0.000008 -0.000915 0.001908 10 H -0.045258 -0.000825 -0.004886 -0.008426 -0.010344 -0.008080 11 O -0.009470 0.004428 0.005269 0.028548 0.033057 0.023458 12 C -0.515964 -0.093957 -0.078210 -0.104334 0.069045 -0.008761 13 C 6.645918 0.499973 0.468196 0.485464 -0.018152 0.042368 14 H 0.499973 0.399790 0.016890 0.013250 -0.011408 0.004822 15 H 0.468196 0.016890 0.366274 0.001371 -0.020756 -0.000683 16 H 0.485464 0.013250 0.001371 0.382056 0.008200 0.005489 17 C -0.018152 -0.011408 -0.020756 0.008200 6.033468 0.097508 18 H 0.042368 0.004822 -0.000683 0.005489 0.097508 0.725266 19 H -0.109932 -0.008716 -0.014821 -0.007752 0.463806 -0.062159 20 H -0.011585 -0.002207 -0.000422 0.000937 0.497363 -0.176160 21 C -0.071083 -0.007532 0.011393 -0.028799 0.031561 -0.055712 22 H 0.068641 0.004372 0.005625 0.005549 -0.023579 -0.026714 23 H -0.062046 -0.003760 -0.001494 -0.009202 -0.013227 0.000515 24 H -0.065803 -0.004415 -0.003665 -0.013421 0.018830 0.002108 19 20 21 22 23 24 1 C -0.003019 0.002454 -0.007064 0.010977 -0.002241 -0.000293 2 H -0.000453 0.000602 -0.008476 -0.000589 -0.001306 -0.000185 3 H -0.000142 0.000183 0.001051 0.000589 -0.000067 0.000144 4 H -0.000090 -0.002162 0.001080 -0.002079 0.000836 0.000027 5 O -0.010815 -0.001293 -0.017578 0.016205 -0.001500 -0.002491 6 C -0.001730 0.003870 0.002837 0.001318 0.000488 -0.000804 7 H -0.005593 0.001030 -0.001591 -0.000560 -0.000115 -0.000136 8 H 0.002384 -0.001011 0.003715 0.001769 0.000134 0.000033 9 H 0.000742 -0.000085 -0.000922 -0.000490 0.000013 -0.000045 10 H 0.019945 -0.002036 -0.019335 -0.046416 0.002431 0.017638 11 O 0.005719 0.008344 0.116354 0.022450 0.009277 0.002736 12 C -0.031392 -0.061591 -0.067912 -0.071470 -0.038506 -0.041394 13 C -0.109932 -0.011585 -0.071083 0.068641 -0.062046 -0.065803 14 H -0.008716 -0.002207 -0.007532 0.004372 -0.003760 -0.004415 15 H -0.014821 -0.000422 0.011393 0.005625 -0.001494 -0.003665 16 H -0.007752 0.000937 -0.028799 0.005549 -0.009202 -0.013421 17 C 0.463806 0.497363 0.031561 -0.023579 -0.013227 0.018830 18 H -0.062159 -0.176160 -0.055712 -0.026714 0.000515 0.002108 19 H 0.529590 -0.037783 0.036976 -0.007953 0.006088 0.006941 20 H -0.037783 0.622922 -0.017557 0.009439 -0.008138 -0.003562 21 C 0.036976 -0.017557 6.166994 0.167697 0.543832 0.488272 22 H -0.007953 0.009439 0.167697 0.492781 -0.063949 -0.069974 23 H 0.006088 -0.008138 0.543832 -0.063949 0.426210 0.045533 24 H 0.006941 -0.003562 0.488272 -0.069974 0.045533 0.411018 Mulliken charges: 1 1 C -0.894955 2 H 0.355147 3 H 0.226259 4 H 0.350711 5 O -0.116948 6 C -0.888514 7 H 0.347018 8 H 0.334943 9 H 0.252057 10 H 0.466092 11 O -1.079533 12 C 1.940311 13 C -1.309851 14 H 0.188661 15 H 0.248704 16 H 0.240830 17 C -1.139354 18 H 0.448557 19 H 0.230158 20 H 0.178448 21 C -1.268202 22 H 0.506359 23 H 0.170194 24 H 0.212908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037162 5 O -0.116948 6 C 0.045504 11 O -0.613441 12 C 1.940311 13 C -0.631656 17 C -0.282191 21 C -0.378742 Electronic spatial extent (au): = 1499.9636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1624 Y= 0.7332 Z= 2.0881 Tot= 3.0942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4058 YY= -51.9556 ZZ= -56.9273 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6904 YY= 0.1406 ZZ= -4.8310 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4448 YYY= -3.7535 ZZZ= -2.3059 XYY= -9.9986 XXY= 1.2534 XXZ= 1.3085 XZZ= -2.7180 YZZ= 2.1642 YYZ= -2.4384 XYZ= -1.5962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1375.1558 YYYY= -372.5564 ZZZZ= -243.6227 XXXY= 0.5013 XXXZ= 1.9330 YYYX= -6.7749 YYYZ= -0.2251 ZZZX= 3.0872 ZZZY= 1.0574 XXYY= -288.2758 XXZZ= -278.0811 YYZZ= -103.5396 XXYZ= 2.8624 YYXZ= 3.2169 ZZXY= 4.6900 N-N= 4.268969051796D+02 E-N=-1.760036813909D+03 KE= 3.865545174553D+02 1\1\GINC-NODE357\FOpt\RM062X\Aug-CC-pVTZ\C6H16O2\ROOT\30-Nov-2015\0\\# opt=verytight int=ultrafine freq m062x/aug-cc-pvtz\\Titlecard require d\\0,1\C,-2.705453501,1.0784888634,0.1782622429\H,-2.3788156162,2.0174 817913,-0.2615890375\H,-3.7841176729,0.9670332059,0.0312314742\H,-2.49 57835302,1.0887452964,1.2534822819\O,-2.0032916931,0.0393102749,-0.459 5337978\C,-2.370638347,-1.2347483827,0.0211756442\H,-1.7321370636,-1.9 647703778,-0.4707001452\H,-2.2226806227,-1.3007024032,1.1040538221\H,- 3.4193324553,-1.4459237593,-0.2078352702\H,-0.1699753212,-0.1803458557 ,-1.011908449\O,0.7386064044,-0.5027465389,-1.0894341695\C,1.485333043 5,0.0169880991,0.0044123215\C,2.9016358624,-0.5036194669,-0.1767668907 \H,3.5508720528,-0.1443958435,0.6218785391\H,2.9012229421,-1.593349289 6,-0.1675934851\H,3.3001728612,-0.168046983,-1.1337474213\C,0.89344966 4,-0.4838821228,1.3199916949\H,-0.1213465184,-0.1008828634,1.446262013 9\H,0.8561295522,-1.5735719024,1.3190422066\H,1.4912073315,-0.15334629 49,2.1704191627\C,1.4611997949,1.5422320076,-0.0381400346\H,0.43467271 38,1.9038658553,0.0553800621\H,2.0484286743,1.9684167875,0.7763421213\ H,1.8657974445,1.8945199028,-0.9865658865\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-388.6791783\RMSD=4.421e-09\RMSF=5.367e-07\Dipole=-0.850766 6,0.2884644,0.82153\Quadrupole=3.4872004,0.1045621,-3.5917625,0.670525 ,0.3596127,-0.7953799\PG=C01 [X(C6H16O2)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 13 hours 6 minutes 20.2 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 13:53:49 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 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=-55,75=-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: "/scratch/2079563/Gau-30764.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.705453501,1.0784888634,0.1782622429 H,0,-2.3788156162,2.0174817913,-0.2615890375 H,0,-3.7841176729,0.9670332059,0.0312314742 H,0,-2.4957835302,1.0887452964,1.2534822819 O,0,-2.0032916931,0.0393102749,-0.4595337978 C,0,-2.370638347,-1.2347483827,0.0211756442 H,0,-1.7321370636,-1.9647703778,-0.4707001452 H,0,-2.2226806227,-1.3007024032,1.1040538221 H,0,-3.4193324553,-1.4459237593,-0.2078352702 H,0,-0.1699753212,-0.1803458557,-1.011908449 O,0,0.7386064044,-0.5027465389,-1.0894341695 C,0,1.4853330435,0.0169880991,0.0044123215 C,0,2.9016358624,-0.5036194669,-0.1767668907 H,0,3.5508720528,-0.1443958435,0.6218785391 H,0,2.9012229421,-1.5933492896,-0.1675934851 H,0,3.3001728612,-0.168046983,-1.1337474213 C,0,0.893449664,-0.4838821228,1.3199916949 H,0,-0.1213465184,-0.1008828634,1.4462620139 H,0,0.8561295522,-1.5735719024,1.3190422066 H,0,1.4912073315,-0.1533462949,2.1704191627 C,0,1.4611997949,1.5422320076,-0.0381400346 H,0,0.4346727138,1.9038658553,0.0553800621 H,0,2.0484286743,1.9684167875,0.7763421213 H,0,1.8657974445,1.8945199028,-0.9865658865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.407 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.4104 calculate D2E/DX2 analytically ! ! R6 R(5,10) 1.9273 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0875 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0949 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.094 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9672 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4228 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.5198 calculate D2E/DX2 analytically ! ! R13 R(12,17) 1.5271 calculate D2E/DX2 analytically ! ! R14 R(12,21) 1.526 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.092 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0903 calculate D2E/DX2 analytically ! ! R20 R(17,20) 1.0908 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(21,23) 1.0908 calculate D2E/DX2 analytically ! ! R23 R(21,24) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.2545 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3603 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.7329 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7518 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8408 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.8731 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.5006 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 133.5356 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 104.0333 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 107.417 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 110.8729 calculate D2E/DX2 analytically ! ! A12 A(5,6,9) 110.6523 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.1208 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.7899 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 108.962 calculate D2E/DX2 analytically ! ! A16 A(5,10,11) 162.661 calculate D2E/DX2 analytically ! ! A17 A(10,11,12) 108.0379 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 105.8023 calculate D2E/DX2 analytically ! ! A19 A(11,12,17) 109.8221 calculate D2E/DX2 analytically ! ! A20 A(11,12,21) 109.5954 calculate D2E/DX2 analytically ! ! A21 A(13,12,17) 110.5821 calculate D2E/DX2 analytically ! ! A22 A(13,12,21) 110.7192 calculate D2E/DX2 analytically ! ! A23 A(17,12,21) 110.2257 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 110.7804 calculate D2E/DX2 analytically ! ! A25 A(12,13,15) 109.949 calculate D2E/DX2 analytically ! ! A26 A(12,13,16) 109.8805 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 108.879 calculate D2E/DX2 analytically ! ! A28 A(14,13,16) 108.9124 calculate D2E/DX2 analytically ! ! A29 A(15,13,16) 108.3907 calculate D2E/DX2 analytically ! ! A30 A(12,17,18) 110.168 calculate D2E/DX2 analytically ! ! A31 A(12,17,19) 109.8963 calculate D2E/DX2 analytically ! ! A32 A(12,17,20) 111.0927 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 108.5917 calculate D2E/DX2 analytically ! ! A34 A(18,17,20) 108.2302 calculate D2E/DX2 analytically ! ! A35 A(19,17,20) 108.8013 calculate D2E/DX2 analytically ! ! A36 A(12,21,22) 110.0815 calculate D2E/DX2 analytically ! ! A37 A(12,21,23) 111.1722 calculate D2E/DX2 analytically ! ! A38 A(12,21,24) 109.9707 calculate D2E/DX2 analytically ! ! A39 A(22,21,23) 108.2175 calculate D2E/DX2 analytically ! ! A40 A(22,21,24) 108.4463 calculate D2E/DX2 analytically ! ! A41 A(23,21,24) 108.8868 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -178.9177 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,10) 42.0025 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -59.4335 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,10) 161.4867 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) 61.4503 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,10) -77.6296 calculate D2E/DX2 analytically ! ! D7 D(1,5,6,7) -175.9417 calculate D2E/DX2 analytically ! ! D8 D(1,5,6,8) -56.7957 calculate D2E/DX2 analytically ! ! D9 D(1,5,6,9) 64.2267 calculate D2E/DX2 analytically ! ! D10 D(10,5,6,7) -25.2464 calculate D2E/DX2 analytically ! ! D11 D(10,5,6,8) 93.8997 calculate D2E/DX2 analytically ! ! D12 D(10,5,6,9) -145.0779 calculate D2E/DX2 analytically ! ! D13 D(1,5,10,11) 115.7365 calculate D2E/DX2 analytically ! ! D14 D(6,5,10,11) -25.6722 calculate D2E/DX2 analytically ! ! D15 D(5,10,11,12) -78.127 calculate D2E/DX2 analytically ! ! D16 D(10,11,12,13) -179.2803 calculate D2E/DX2 analytically ! ! D17 D(10,11,12,17) 61.354 calculate D2E/DX2 analytically ! ! D18 D(10,11,12,21) -59.8714 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,14) 179.5856 calculate D2E/DX2 analytically ! ! D20 D(11,12,13,15) -60.0226 calculate D2E/DX2 analytically ! ! D21 D(11,12,13,16) 59.1968 calculate D2E/DX2 analytically ! ! D22 D(17,12,13,14) -61.5508 calculate D2E/DX2 analytically ! ! D23 D(17,12,13,15) 58.841 calculate D2E/DX2 analytically ! ! D24 D(17,12,13,16) 178.0604 calculate D2E/DX2 analytically ! ! D25 D(21,12,13,14) 60.9197 calculate D2E/DX2 analytically ! ! D26 D(21,12,13,15) -178.6885 calculate D2E/DX2 analytically ! ! D27 D(21,12,13,16) -59.4691 calculate D2E/DX2 analytically ! ! D28 D(11,12,17,18) -63.9625 calculate D2E/DX2 analytically ! ! D29 D(11,12,17,19) 55.6505 calculate D2E/DX2 analytically ! ! D30 D(11,12,17,20) 176.112 calculate D2E/DX2 analytically ! ! D31 D(13,12,17,18) 179.642 calculate D2E/DX2 analytically ! ! D32 D(13,12,17,19) -60.745 calculate D2E/DX2 analytically ! ! D33 D(13,12,17,20) 59.7165 calculate D2E/DX2 analytically ! ! D34 D(21,12,17,18) 56.8835 calculate D2E/DX2 analytically ! ! D35 D(21,12,17,19) 176.4965 calculate D2E/DX2 analytically ! ! D36 D(21,12,17,20) -63.0421 calculate D2E/DX2 analytically ! ! D37 D(11,12,21,22) 61.5433 calculate D2E/DX2 analytically ! ! D38 D(11,12,21,23) -178.5525 calculate D2E/DX2 analytically ! ! D39 D(11,12,21,24) -57.8828 calculate D2E/DX2 analytically ! ! D40 D(13,12,21,22) 177.8836 calculate D2E/DX2 analytically ! ! D41 D(13,12,21,23) -62.2122 calculate D2E/DX2 analytically ! ! D42 D(13,12,21,24) 58.4575 calculate D2E/DX2 analytically ! ! D43 D(17,12,21,22) -59.4384 calculate D2E/DX2 analytically ! ! D44 D(17,12,21,23) 60.4659 calculate D2E/DX2 analytically ! ! D45 D(17,12,21,24) -178.8645 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 -2.705454 1.078489 0.178262 2 1 0 -2.378816 2.017482 -0.261589 3 1 0 -3.784118 0.967033 0.031231 4 1 0 -2.495784 1.088745 1.253482 5 8 0 -2.003292 0.039310 -0.459534 6 6 0 -2.370638 -1.234748 0.021176 7 1 0 -1.732137 -1.964770 -0.470700 8 1 0 -2.222681 -1.300702 1.104054 9 1 0 -3.419332 -1.445924 -0.207835 10 1 0 -0.169975 -0.180346 -1.011908 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503619 -0.176767 14 1 0 3.550872 -0.144396 0.621879 15 1 0 2.901223 -1.593349 -0.167593 16 1 0 3.300173 -0.168047 -1.133747 17 6 0 0.893450 -0.483882 1.319992 18 1 0 -0.121347 -0.100883 1.446262 19 1 0 0.856130 -1.573572 1.319042 20 1 0 1.491207 -0.153346 2.170419 21 6 0 1.461200 1.542232 -0.038140 22 1 0 0.434673 1.903866 0.055380 23 1 0 2.048429 1.968417 0.776342 24 1 0 1.865797 1.894520 -0.986566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087138 0.000000 3 H 1.094329 1.778780 0.000000 4 H 1.095520 1.780919 1.780033 0.000000 5 O 1.407021 2.023206 2.067090 2.068402 0.000000 6 C 2.342615 3.264510 2.616461 2.633033 1.410408 7 H 3.260356 4.039833 3.613590 3.588860 2.022372 8 H 2.598213 3.591616 2.954938 2.409642 2.070887 9 H 2.651670 3.616731 2.452057 3.068051 2.067473 10 H 3.070801 3.205059 3.932766 3.485968 1.927282 11 O 3.996112 4.093311 4.885814 4.299230 2.865066 12 C 4.326627 4.359401 5.354476 4.307915 3.519410 13 C 5.836828 5.852035 6.848750 5.806322 4.942979 14 H 6.390137 6.373023 7.442191 6.203354 5.661443 15 H 6.220382 6.397323 7.161625 6.191992 5.177361 16 H 6.272381 6.147203 7.268614 6.393082 5.350168 17 C 4.086154 4.412022 5.064158 3.736908 3.439702 18 H 3.110683 3.535589 4.069232 2.662767 2.682057 19 H 4.584722 5.085168 5.444725 4.281069 3.733766 20 H 4.806045 5.060063 5.801761 4.275472 4.377818 21 C 4.197962 3.875759 5.277217 4.187082 3.799875 22 H 3.249114 2.833566 4.321624 3.269166 3.112133 23 H 4.873301 4.547549 5.964609 4.653101 4.654598 24 H 4.787386 4.307836 5.815297 4.968951 4.323126 6 7 8 9 10 6 C 0.000000 7 H 1.087455 0.000000 8 H 1.094928 1.778052 0.000000 9 H 1.093984 1.784637 1.781605 0.000000 10 H 2.649895 2.432576 3.153743 3.578623 0.000000 11 O 3.381817 2.936821 3.770589 4.353763 0.967199 12 C 4.054089 3.808571 4.085937 5.122588 1.952407 13 C 5.326406 4.867567 5.341766 6.390895 3.199494 14 H 6.050950 5.693652 5.907914 7.139058 4.063897 15 H 5.287414 4.658095 5.287449 6.322403 3.484495 16 H 5.884709 5.384421 6.065688 6.902321 3.472308 17 C 3.592352 3.506182 3.228636 4.675454 2.580846 18 H 2.894104 3.121453 2.443825 3.927071 2.459935 19 H 3.494466 3.171015 3.098346 4.541720 2.902981 20 H 4.550003 4.543866 4.030698 5.607161 3.589912 21 C 4.732665 4.762728 4.791436 5.725161 2.564416 22 H 4.209732 4.465218 4.293076 5.113094 2.418397 23 H 5.509873 5.596227 5.388591 6.520946 3.568801 24 H 5.362392 5.301450 5.594264 6.300602 2.906902 11 12 13 14 15 11 O 0.000000 12 C 1.422753 0.000000 13 C 2.347692 1.519793 0.000000 14 H 3.311472 2.161888 1.090130 0.000000 15 H 2.591547 2.151166 1.089769 1.773352 0.000000 16 H 2.583720 2.150184 1.089611 1.773593 1.767513 17 C 2.414470 1.527071 2.504693 2.768485 2.734041 18 H 2.707539 2.162000 3.454684 3.763866 3.737367 19 H 2.638416 2.157320 2.750698 3.128932 2.528415 20 H 3.363797 2.172702 2.760667 2.576873 3.086755 21 C 2.410248 1.526028 2.505909 2.765333 3.452868 22 H 2.682305 2.160276 3.454821 3.771869 4.285336 23 H 3.362053 2.172792 2.783405 2.597147 3.782122 24 H 2.651043 2.156830 2.734924 3.095763 3.729350 16 17 18 19 20 16 H 0.000000 17 C 3.451508 0.000000 18 H 4.285762 1.091991 0.000000 19 H 3.736981 1.090329 1.772134 0.000000 20 H 3.766973 1.090777 1.768470 1.773473 0.000000 21 C 2.739933 2.504396 2.721714 3.451998 2.784532 22 H 3.730675 2.740631 2.502544 3.723848 3.133972 23 H 3.127264 2.764652 3.072250 3.776478 2.599197 24 H 2.516600 3.452892 3.721428 4.285198 3.781617 21 22 23 24 21 C 0.000000 22 H 1.092375 0.000000 23 H 1.090804 1.768661 0.000000 24 H 1.089641 1.770270 1.773883 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 -2.705453 1.078490 0.178262 2 1 0 -2.378815 2.017483 -0.261589 3 1 0 -3.784117 0.967035 0.031231 4 1 0 -2.495783 1.088746 1.253482 5 8 0 -2.003292 0.039311 -0.459534 6 6 0 -2.370639 -1.234747 0.021175 7 1 0 -1.732138 -1.964770 -0.470700 8 1 0 -2.222681 -1.300701 1.104054 9 1 0 -3.419333 -1.445922 -0.207836 10 1 0 -0.169975 -0.180346 -1.011909 11 8 0 0.738606 -0.502747 -1.089434 12 6 0 1.485333 0.016988 0.004412 13 6 0 2.901636 -0.503620 -0.176767 14 1 0 3.550872 -0.144397 0.621878 15 1 0 2.901222 -1.593350 -0.167594 16 1 0 3.300173 -0.168048 -1.133748 17 6 0 0.893450 -0.483882 1.319991 18 1 0 -0.121346 -0.100883 1.446262 19 1 0 0.856129 -1.573572 1.319042 20 1 0 1.491207 -0.153347 2.170419 21 6 0 1.461201 1.542232 -0.038140 22 1 0 0.434674 1.903866 0.055380 23 1 0 2.048430 1.968416 0.776342 24 1 0 1.865798 1.894519 -0.986566 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1397474 0.9356489 0.8694389 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 426.8969051796 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. One-electron integrals computed using PRISM. NBasis= 736 RedAO= T EigKep= 2.19D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 Initial guess from the checkpoint file: "/scratch/2079563/Gau-30764.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(RM062X) = -388.679178303 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0055 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 0.11093528D+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= 3.82D+01 7.41D-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= 2.43D+00 1.87D-01. 72 vectors produced by pass 2 Test12= 3.18D-14 1.33D-09 XBig12= 4.14D-02 1.80D-02. 72 vectors produced by pass 3 Test12= 3.18D-14 1.33D-09 XBig12= 3.96D-04 1.80D-03. 72 vectors produced by pass 4 Test12= 3.18D-14 1.33D-09 XBig12= 2.67D-06 1.09D-04. 72 vectors produced by pass 5 Test12= 3.18D-14 1.33D-09 XBig12= 1.14D-08 6.51D-06. 50 vectors produced by pass 6 Test12= 3.18D-14 1.33D-09 XBig12= 5.10D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 3.18D-14 1.33D-09 XBig12= 2.13D-13 2.79D-08. 3 vectors produced by pass 8 Test12= 3.18D-14 1.33D-09 XBig12= 1.55D-14 7.65D-09. 3 vectors produced by pass 9 Test12= 3.18D-14 1.33D-09 XBig12= 2.13D-14 1.00D-08. 3 vectors produced by pass 10 Test12= 3.18D-14 1.33D-09 XBig12= 4.37D-14 1.36D-08. 3 vectors produced by pass 11 Test12= 3.18D-14 1.33D-09 XBig12= 2.29D-15 2.88D-09. 3 vectors produced by pass 12 Test12= 3.18D-14 1.33D-09 XBig12= 3.65D-14 1.32D-08. 3 vectors produced by pass 13 Test12= 3.18D-14 1.33D-09 XBig12= 7.23D-15 5.09D-09. 3 vectors produced by pass 14 Test12= 3.18D-14 1.33D-09 XBig12= 3.85D-15 3.28D-09. 3 vectors produced by pass 15 Test12= 3.18D-14 1.33D-09 XBig12= 5.33D-15 3.97D-09. 3 vectors produced by pass 16 Test12= 3.18D-14 1.33D-09 XBig12= 1.09D-14 5.77D-09. 3 vectors produced by pass 17 Test12= 3.18D-14 1.33D-09 XBig12= 3.73D-15 4.14D-09. 3 vectors produced by pass 18 Test12= 3.18D-14 1.33D-09 XBig12= 6.14D-15 5.72D-09. 3 vectors produced by pass 19 Test12= 3.18D-14 1.33D-09 XBig12= 1.41D-14 8.59D-09. 3 vectors produced by pass 20 Test12= 3.18D-14 1.33D-09 XBig12= 7.05D-15 6.33D-09. 3 vectors produced by pass 21 Test12= 3.18D-14 1.33D-09 XBig12= 9.46D-15 6.33D-09. 2 vectors produced by pass 22 Test12= 3.18D-14 1.33D-09 XBig12= 2.72D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 529 with 75 vectors. Isotropic polarizability for W= 0.000000 89.07 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 -- -19.64865 -19.59426 -10.59191 -10.58784 -10.58172 Alpha occ. eigenvalues -- -10.51699 -10.51572 -10.51096 -1.18086 -1.12435 Alpha occ. eigenvalues -- -0.88089 -0.83393 -0.77695 -0.77597 -0.74455 Alpha occ. eigenvalues -- -0.64054 -0.57349 -0.57048 -0.56420 -0.54905 Alpha occ. eigenvalues -- -0.51552 -0.51315 -0.47799 -0.47215 -0.45826 Alpha occ. eigenvalues -- -0.45332 -0.43694 -0.42210 -0.41345 -0.41138 Alpha occ. eigenvalues -- -0.40376 -0.36801 -0.35156 -0.32837 Alpha virt. eigenvalues -- -0.00915 0.00335 0.00561 0.01026 0.02076 Alpha virt. eigenvalues -- 0.02213 0.02467 0.03000 0.03138 0.04216 Alpha virt. eigenvalues -- 0.04412 0.04884 0.05015 0.05438 0.06366 Alpha virt. eigenvalues -- 0.06931 0.07153 0.07964 0.08308 0.08920 Alpha virt. eigenvalues -- 0.09142 0.09512 0.09878 0.10087 0.10250 Alpha virt. eigenvalues -- 0.10535 0.10732 0.11034 0.11462 0.11597 Alpha virt. eigenvalues -- 0.11987 0.12192 0.12591 0.13104 0.13340 Alpha virt. eigenvalues -- 0.13640 0.13961 0.14968 0.15248 0.15949 Alpha virt. eigenvalues -- 0.16495 0.16598 0.17260 0.17772 0.18305 Alpha virt. eigenvalues -- 0.18906 0.19741 0.20260 0.21020 0.21196 Alpha virt. eigenvalues -- 0.21663 0.21856 0.22791 0.23132 0.23780 Alpha virt. eigenvalues -- 0.23929 0.24678 0.24976 0.25699 0.25868 Alpha virt. eigenvalues -- 0.26274 0.26495 0.26906 0.27555 0.27621 Alpha virt. eigenvalues -- 0.28018 0.28517 0.28972 0.29229 0.29461 Alpha virt. eigenvalues -- 0.29777 0.30065 0.30608 0.31129 0.31694 Alpha virt. eigenvalues -- 0.32056 0.32393 0.32716 0.33084 0.33155 Alpha virt. eigenvalues -- 0.33401 0.33909 0.34199 0.34459 0.34777 Alpha virt. eigenvalues -- 0.35238 0.35524 0.36032 0.36144 0.36466 Alpha virt. eigenvalues -- 0.36724 0.37041 0.37788 0.37966 0.38077 Alpha virt. eigenvalues -- 0.38499 0.39246 0.39330 0.39659 0.40159 Alpha virt. eigenvalues -- 0.40430 0.40931 0.40981 0.41635 0.42011 Alpha virt. eigenvalues -- 0.42498 0.43310 0.43483 0.43956 0.44387 Alpha virt. eigenvalues -- 0.44811 0.45037 0.45632 0.46379 0.46706 Alpha virt. eigenvalues -- 0.47298 0.47643 0.48030 0.48848 0.49306 Alpha virt. eigenvalues -- 0.49757 0.50450 0.51013 0.51333 0.51387 Alpha virt. eigenvalues -- 0.51785 0.52203 0.52334 0.53406 0.54155 Alpha virt. eigenvalues -- 0.54523 0.54841 0.55129 0.55724 0.56530 Alpha virt. eigenvalues -- 0.57127 0.57610 0.57843 0.59114 0.59684 Alpha virt. eigenvalues -- 0.59855 0.60516 0.61632 0.62717 0.63459 Alpha virt. eigenvalues -- 0.64216 0.64998 0.66353 0.66674 0.67142 Alpha virt. eigenvalues -- 0.67571 0.67883 0.68043 0.69111 0.69354 Alpha virt. eigenvalues -- 0.69842 0.70437 0.70782 0.71585 0.71885 Alpha virt. eigenvalues -- 0.72010 0.72823 0.73204 0.73341 0.74156 Alpha virt. eigenvalues -- 0.75388 0.76309 0.76431 0.76973 0.77317 Alpha virt. eigenvalues -- 0.77656 0.78187 0.78879 0.79372 0.80221 Alpha virt. eigenvalues -- 0.80419 0.81120 0.81617 0.82460 0.82658 Alpha virt. eigenvalues -- 0.83444 0.83967 0.84230 0.85071 0.85329 Alpha virt. eigenvalues -- 0.85814 0.86329 0.87144 0.87769 0.88286 Alpha virt. eigenvalues -- 0.88725 0.89213 0.89477 0.89957 0.90709 Alpha virt. eigenvalues -- 0.91151 0.91298 0.92593 0.92798 0.93786 Alpha virt. eigenvalues -- 0.93987 0.94704 0.94862 0.95563 0.96256 Alpha virt. eigenvalues -- 0.96560 0.97062 0.98255 0.99036 0.99352 Alpha virt. eigenvalues -- 1.00327 1.00566 1.00715 1.01023 1.02696 Alpha virt. eigenvalues -- 1.02873 1.03031 1.03419 1.04513 1.04755 Alpha virt. eigenvalues -- 1.05518 1.05866 1.07129 1.08033 1.08501 Alpha virt. eigenvalues -- 1.09247 1.09959 1.10381 1.10869 1.11061 Alpha virt. eigenvalues -- 1.12073 1.12342 1.13199 1.13508 1.14145 Alpha virt. eigenvalues -- 1.14551 1.15291 1.15439 1.16098 1.16875 Alpha virt. eigenvalues -- 1.17254 1.18127 1.18304 1.19092 1.19368 Alpha virt. eigenvalues -- 1.21309 1.22032 1.22731 1.22924 1.23695 Alpha virt. eigenvalues -- 1.24390 1.25180 1.25534 1.26450 1.27307 Alpha virt. eigenvalues -- 1.27944 1.28462 1.28858 1.29964 1.30453 Alpha virt. eigenvalues -- 1.31144 1.31940 1.32535 1.32836 1.33965 Alpha virt. eigenvalues -- 1.34585 1.35452 1.36081 1.36489 1.37161 Alpha virt. eigenvalues -- 1.37769 1.38208 1.39275 1.40105 1.40655 Alpha virt. eigenvalues -- 1.42128 1.42275 1.42733 1.42788 1.43653 Alpha virt. eigenvalues -- 1.45055 1.45260 1.46031 1.46897 1.47081 Alpha virt. eigenvalues -- 1.47546 1.49194 1.49624 1.50213 1.50548 Alpha virt. eigenvalues -- 1.51141 1.51713 1.52313 1.53006 1.53316 Alpha virt. eigenvalues -- 1.53676 1.54190 1.55475 1.55886 1.56396 Alpha virt. eigenvalues -- 1.57070 1.57500 1.57842 1.58530 1.58873 Alpha virt. eigenvalues -- 1.59253 1.60151 1.60833 1.61320 1.61933 Alpha virt. eigenvalues -- 1.62676 1.62970 1.63486 1.64236 1.65049 Alpha virt. eigenvalues -- 1.65658 1.66035 1.67213 1.67687 1.68354 Alpha virt. eigenvalues -- 1.69265 1.70092 1.70883 1.71672 1.71964 Alpha virt. eigenvalues -- 1.72501 1.73436 1.74004 1.74481 1.74943 Alpha virt. eigenvalues -- 1.76267 1.77393 1.78160 1.78941 1.79520 Alpha virt. eigenvalues -- 1.80056 1.80266 1.81413 1.82293 1.83597 Alpha virt. eigenvalues -- 1.84636 1.85448 1.86124 1.88060 1.88309 Alpha virt. eigenvalues -- 1.89004 1.89927 1.90897 1.91732 1.92497 Alpha virt. eigenvalues -- 1.93501 1.94271 1.94862 1.95978 1.97021 Alpha virt. eigenvalues -- 1.97587 1.98144 1.99430 1.99648 1.99865 Alpha virt. eigenvalues -- 2.01309 2.02049 2.02869 2.03956 2.04294 Alpha virt. eigenvalues -- 2.05539 2.06923 2.07383 2.07520 2.09380 Alpha virt. eigenvalues -- 2.10688 2.11644 2.12402 2.13208 2.14200 Alpha virt. eigenvalues -- 2.14298 2.15137 2.15685 2.16768 2.17420 Alpha virt. eigenvalues -- 2.18039 2.19605 2.21335 2.22859 2.23767 Alpha virt. eigenvalues -- 2.24753 2.26180 2.27921 2.28935 2.30187 Alpha virt. eigenvalues -- 2.31633 2.33682 2.34227 2.36532 2.37731 Alpha virt. eigenvalues -- 2.39354 2.40810 2.44128 2.47753 2.50200 Alpha virt. eigenvalues -- 2.51031 2.52614 2.52812 2.54400 2.56148 Alpha virt. eigenvalues -- 2.58086 2.60563 2.60853 2.65243 2.66201 Alpha virt. eigenvalues -- 2.67054 2.71823 2.73636 2.75676 2.76892 Alpha virt. eigenvalues -- 2.78848 2.81025 2.82392 2.83773 2.86243 Alpha virt. eigenvalues -- 2.90547 2.92572 2.93871 2.94506 2.97811 Alpha virt. eigenvalues -- 2.99814 3.01143 3.02426 3.03386 3.04541 Alpha virt. eigenvalues -- 3.06137 3.07951 3.10528 3.14113 3.16806 Alpha virt. eigenvalues -- 3.19308 3.20039 3.21016 3.22983 3.23866 Alpha virt. eigenvalues -- 3.24282 3.25709 3.26195 3.27587 3.29803 Alpha virt. eigenvalues -- 3.30428 3.31665 3.34223 3.34651 3.35386 Alpha virt. eigenvalues -- 3.37364 3.37792 3.38479 3.40906 3.41794 Alpha virt. eigenvalues -- 3.43218 3.43849 3.45027 3.45612 3.46863 Alpha virt. eigenvalues -- 3.47012 3.47767 3.49347 3.50506 3.51005 Alpha virt. eigenvalues -- 3.51334 3.52282 3.52623 3.53644 3.54041 Alpha virt. eigenvalues -- 3.54741 3.54955 3.56907 3.57424 3.57862 Alpha virt. eigenvalues -- 3.58300 3.58918 3.60496 3.61842 3.62517 Alpha virt. eigenvalues -- 3.63594 3.64462 3.65489 3.66745 3.67365 Alpha virt. eigenvalues -- 3.68016 3.68738 3.69637 3.70140 3.70303 Alpha virt. eigenvalues -- 3.73144 3.73348 3.74088 3.74825 3.75805 Alpha virt. eigenvalues -- 3.76492 3.79083 3.80012 3.81036 3.82651 Alpha virt. eigenvalues -- 3.82749 3.83247 3.85044 3.85825 3.86331 Alpha virt. eigenvalues -- 3.87506 3.89319 3.89930 3.90964 3.91096 Alpha virt. eigenvalues -- 3.92027 3.92739 3.93969 3.94224 3.94510 Alpha virt. eigenvalues -- 3.96017 3.97302 3.98496 3.98680 4.00504 Alpha virt. eigenvalues -- 4.01624 4.02521 4.03618 4.04352 4.05325 Alpha virt. eigenvalues -- 4.05818 4.06408 4.08049 4.08839 4.11380 Alpha virt. eigenvalues -- 4.12154 4.13983 4.16181 4.16723 4.18018 Alpha virt. eigenvalues -- 4.20859 4.21900 4.23679 4.24940 4.25287 Alpha virt. eigenvalues -- 4.26898 4.27747 4.28375 4.29946 4.30444 Alpha virt. eigenvalues -- 4.31964 4.32829 4.33464 4.34245 4.35686 Alpha virt. eigenvalues -- 4.36932 4.38603 4.39478 4.41760 4.44002 Alpha virt. eigenvalues -- 4.44515 4.45895 4.46376 4.48594 4.49400 Alpha virt. eigenvalues -- 4.51154 4.52575 4.53115 4.54001 4.55000 Alpha virt. eigenvalues -- 4.55489 4.56429 4.56808 4.57744 4.58943 Alpha virt. eigenvalues -- 4.60111 4.61704 4.64068 4.65281 4.66071 Alpha virt. eigenvalues -- 4.66924 4.68721 4.69755 4.70454 4.72033 Alpha virt. eigenvalues -- 4.73502 4.73942 4.74947 4.77055 4.78180 Alpha virt. eigenvalues -- 4.79039 4.80534 4.81745 4.83486 4.84415 Alpha virt. eigenvalues -- 4.87665 4.89156 4.90757 4.91204 4.92326 Alpha virt. eigenvalues -- 4.94134 4.94874 4.96081 4.97553 4.98058 Alpha virt. eigenvalues -- 4.98764 5.00192 5.01056 5.02256 5.03426 Alpha virt. eigenvalues -- 5.04131 5.06511 5.07737 5.09125 5.10486 Alpha virt. eigenvalues -- 5.12308 5.13274 5.15774 5.16730 5.18483 Alpha virt. eigenvalues -- 5.20606 5.21597 5.23029 5.24441 5.25694 Alpha virt. eigenvalues -- 5.26978 5.28993 5.30063 5.31361 5.32946 Alpha virt. eigenvalues -- 5.34619 5.35882 5.37224 5.38562 5.39017 Alpha virt. eigenvalues -- 5.40550 5.44834 5.45550 5.48328 5.49437 Alpha virt. eigenvalues -- 5.49933 5.51001 5.53561 5.59340 5.65486 Alpha virt. eigenvalues -- 5.66659 5.67646 5.68052 5.69170 5.69925 Alpha virt. eigenvalues -- 5.71707 5.73555 5.76538 5.77396 5.82439 Alpha virt. eigenvalues -- 5.84265 5.87033 5.90745 5.91408 5.94243 Alpha virt. eigenvalues -- 5.96555 5.98638 6.02188 6.18255 6.25497 Alpha virt. eigenvalues -- 6.35725 6.36542 6.37400 6.39126 6.40847 Alpha virt. eigenvalues -- 6.43616 6.46847 6.48520 6.53708 6.56248 Alpha virt. eigenvalues -- 6.62464 6.65785 6.70198 6.72817 6.75201 Alpha virt. eigenvalues -- 6.78404 6.83442 6.93182 6.99744 7.02119 Alpha virt. eigenvalues -- 7.12583 7.15939 7.18539 7.22815 7.23435 Alpha virt. eigenvalues -- 7.30737 7.34573 7.42004 7.47246 7.63781 Alpha virt. eigenvalues -- 7.75424 7.86210 7.89653 8.25853 15.54680 Alpha virt. eigenvalues -- 16.94411 17.34474 17.46397 17.76427 17.97276 Alpha virt. eigenvalues -- 18.15873 19.26165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.688284 0.362596 0.449609 0.351653 0.040506 0.025718 2 H 0.362596 0.288154 0.000911 0.003564 -0.006115 0.000420 3 H 0.449609 0.000911 0.376467 0.005980 -0.063927 0.009006 4 H 0.351653 0.003564 0.005980 0.340323 -0.013993 -0.020501 5 O 0.040506 -0.006115 -0.063927 -0.013993 8.292823 0.063053 6 C 0.025718 0.000420 0.009006 -0.020501 0.063053 5.684977 7 H 0.005078 0.003029 -0.000775 -0.002410 -0.006114 0.362505 8 H -0.016243 -0.001787 -0.001096 -0.009401 -0.002527 0.362688 9 H -0.000896 0.000019 -0.004011 -0.002603 -0.032268 0.415017 10 H -0.011559 0.000648 0.001418 0.000903 -0.057092 0.003174 11 O 0.007151 0.000199 -0.000119 0.002378 -0.107263 -0.000709 12 C 0.001488 0.004256 -0.001607 0.000490 -0.008052 -0.011344 13 C 0.002043 0.000045 0.000137 -0.000493 0.004708 0.000150 14 H 0.000108 -0.000003 -0.000012 0.000008 0.000239 0.000183 15 H 0.000269 -0.000061 0.000022 0.000016 0.000499 0.000228 16 H -0.000080 -0.000010 0.000005 -0.000099 0.000202 0.000220 17 C -0.005054 -0.001399 -0.000533 -0.007594 0.019985 -0.010933 18 H -0.006528 0.000794 0.000507 0.003457 0.009751 -0.001314 19 H -0.003019 -0.000453 -0.000142 -0.000090 -0.010815 -0.001730 20 H 0.002454 0.000602 0.000183 -0.002162 -0.001293 0.003870 21 C -0.007064 -0.008476 0.001051 0.001080 -0.017578 0.002837 22 H 0.010977 -0.000589 0.000589 -0.002079 0.016205 0.001318 23 H -0.002241 -0.001306 -0.000067 0.000836 -0.001500 0.000488 24 H -0.000293 -0.000185 0.000144 0.000027 -0.002491 -0.000804 7 8 9 10 11 12 1 C 0.005078 -0.016243 -0.000896 -0.011559 0.007151 0.001488 2 H 0.003029 -0.001787 0.000019 0.000648 0.000199 0.004256 3 H -0.000775 -0.001096 -0.004011 0.001418 -0.000119 -0.001607 4 H -0.002410 -0.009401 -0.002603 0.000903 0.002378 0.000490 5 O -0.006114 -0.002527 -0.032268 -0.057092 -0.107263 -0.008052 6 C 0.362505 0.362688 0.415017 0.003174 -0.000709 -0.011344 7 H 0.281716 0.000967 0.000538 0.000332 0.017269 0.000495 8 H 0.000967 0.353623 0.004421 -0.003761 -0.005180 0.001428 9 H 0.000538 0.004421 0.369467 -0.002772 0.000263 0.000402 10 H 0.000332 -0.003761 -0.002772 0.806372 -0.204945 0.106782 11 O 0.017269 -0.005180 0.000263 -0.204945 9.655021 -0.534700 12 C 0.000495 0.001428 0.000402 0.106782 -0.534700 5.544495 13 C 0.001308 0.000561 0.000126 -0.045258 -0.009470 -0.515964 14 H -0.000010 0.000106 0.000015 -0.000825 0.004428 -0.093957 15 H -0.000063 0.000292 0.000011 -0.004886 0.005270 -0.078210 16 H 0.000057 -0.000065 0.000008 -0.008426 0.028548 -0.104334 17 C -0.004996 -0.004579 -0.000915 -0.010344 0.033056 0.069045 18 H 0.001019 -0.021415 0.001908 -0.008080 0.023458 -0.008762 19 H -0.005593 0.002384 0.000742 0.019944 0.005719 -0.031391 20 H 0.001030 -0.001011 -0.000085 -0.002036 0.008344 -0.061591 21 C -0.001591 0.003715 -0.000922 -0.019335 0.116354 -0.067912 22 H -0.000560 0.001769 -0.000490 -0.046416 0.022450 -0.071470 23 H -0.000115 0.000134 0.000013 0.002431 0.009277 -0.038506 24 H -0.000136 0.000033 -0.000045 0.017638 0.002736 -0.041394 13 14 15 16 17 18 1 C 0.002043 0.000108 0.000269 -0.000080 -0.005054 -0.006528 2 H 0.000045 -0.000003 -0.000061 -0.000010 -0.001399 0.000794 3 H 0.000137 -0.000012 0.000022 0.000005 -0.000533 0.000507 4 H -0.000493 0.000008 0.000016 -0.000099 -0.007594 0.003457 5 O 0.004708 0.000239 0.000499 0.000202 0.019985 0.009751 6 C 0.000150 0.000183 0.000228 0.000220 -0.010933 -0.001314 7 H 0.001308 -0.000010 -0.000063 0.000057 -0.004996 0.001019 8 H 0.000561 0.000106 0.000292 -0.000065 -0.004579 -0.021415 9 H 0.000126 0.000015 0.000011 0.000008 -0.000915 0.001908 10 H -0.045258 -0.000825 -0.004886 -0.008426 -0.010344 -0.008080 11 O -0.009470 0.004428 0.005270 0.028548 0.033056 0.023458 12 C -0.515964 -0.093957 -0.078210 -0.104334 0.069045 -0.008762 13 C 6.645918 0.499973 0.468196 0.485464 -0.018152 0.042368 14 H 0.499973 0.399790 0.016890 0.013250 -0.011408 0.004822 15 H 0.468196 0.016890 0.366274 0.001371 -0.020756 -0.000683 16 H 0.485464 0.013250 0.001371 0.382056 0.008200 0.005489 17 C -0.018152 -0.011408 -0.020756 0.008200 6.033468 0.097508 18 H 0.042368 0.004822 -0.000683 0.005489 0.097508 0.725266 19 H -0.109932 -0.008716 -0.014821 -0.007752 0.463806 -0.062159 20 H -0.011585 -0.002207 -0.000422 0.000937 0.497363 -0.176161 21 C -0.071083 -0.007532 0.011393 -0.028799 0.031561 -0.055712 22 H 0.068641 0.004372 0.005625 0.005549 -0.023579 -0.026714 23 H -0.062046 -0.003760 -0.001494 -0.009202 -0.013227 0.000515 24 H -0.065803 -0.004415 -0.003665 -0.013421 0.018830 0.002108 19 20 21 22 23 24 1 C -0.003019 0.002454 -0.007064 0.010977 -0.002241 -0.000293 2 H -0.000453 0.000602 -0.008476 -0.000589 -0.001306 -0.000185 3 H -0.000142 0.000183 0.001051 0.000589 -0.000067 0.000144 4 H -0.000090 -0.002162 0.001080 -0.002079 0.000836 0.000027 5 O -0.010815 -0.001293 -0.017578 0.016205 -0.001500 -0.002491 6 C -0.001730 0.003870 0.002837 0.001318 0.000488 -0.000804 7 H -0.005593 0.001030 -0.001591 -0.000560 -0.000115 -0.000136 8 H 0.002384 -0.001011 0.003715 0.001769 0.000134 0.000033 9 H 0.000742 -0.000085 -0.000922 -0.000490 0.000013 -0.000045 10 H 0.019944 -0.002036 -0.019335 -0.046416 0.002431 0.017638 11 O 0.005719 0.008344 0.116354 0.022450 0.009277 0.002736 12 C -0.031391 -0.061591 -0.067912 -0.071470 -0.038506 -0.041394 13 C -0.109932 -0.011585 -0.071083 0.068641 -0.062046 -0.065803 14 H -0.008716 -0.002207 -0.007532 0.004372 -0.003760 -0.004415 15 H -0.014821 -0.000422 0.011393 0.005625 -0.001494 -0.003665 16 H -0.007752 0.000937 -0.028799 0.005549 -0.009202 -0.013421 17 C 0.463806 0.497363 0.031561 -0.023579 -0.013227 0.018830 18 H -0.062159 -0.176161 -0.055712 -0.026714 0.000515 0.002108 19 H 0.529590 -0.037784 0.036976 -0.007953 0.006088 0.006941 20 H -0.037784 0.622922 -0.017557 0.009439 -0.008138 -0.003562 21 C 0.036976 -0.017557 6.166995 0.167697 0.543832 0.488272 22 H -0.007953 0.009439 0.167697 0.492781 -0.063949 -0.069974 23 H 0.006088 -0.008138 0.543832 -0.063949 0.426210 0.045533 24 H 0.006941 -0.003562 0.488272 -0.069974 0.045533 0.411018 Mulliken charges: 1 1 C -0.894956 2 H 0.355147 3 H 0.226259 4 H 0.350711 5 O -0.116944 6 C -0.888516 7 H 0.347018 8 H 0.334943 9 H 0.252057 10 H 0.466092 11 O -1.079533 12 C 1.940312 13 C -1.309851 14 H 0.188661 15 H 0.248704 16 H 0.240830 17 C -1.139354 18 H 0.448557 19 H 0.230158 20 H 0.178448 21 C -1.268202 22 H 0.506359 23 H 0.170194 24 H 0.212908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037160 5 O -0.116944 6 C 0.045502 11 O -0.613441 12 C 1.940312 13 C -0.631656 17 C -0.282191 21 C -0.378742 APT charges: 1 1 C 0.455778 2 H 0.005264 3 H -0.040023 4 H -0.032523 5 O -0.797567 6 C 0.432281 7 H 0.022498 8 H -0.026083 9 H -0.038480 10 H 0.359425 11 O -0.720638 12 C 0.513758 13 C 0.009081 14 H -0.007354 15 H -0.008775 16 H -0.008510 17 C -0.013905 18 H -0.026282 19 H -0.009490 20 H -0.012314 21 C -0.014463 22 H -0.022725 23 H -0.010028 24 H -0.008926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.388497 5 O -0.797567 6 C 0.390217 11 O -0.361213 12 C 0.513758 13 C -0.015559 17 C -0.061991 21 C -0.056142 Electronic spatial extent (au): = 1499.9637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1624 Y= 0.7332 Z= 2.0881 Tot= 3.0942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4059 YY= -51.9556 ZZ= -56.9273 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6904 YY= 0.1406 ZZ= -4.8310 XY= 0.9019 XZ= 0.4837 YZ= -1.0698 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4445 YYY= -3.7535 ZZZ= -2.3059 XYY= -9.9984 XXY= 1.2534 XXZ= 1.3084 XZZ= -2.7180 YZZ= 2.1642 YYZ= -2.4384 XYZ= -1.5962 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1375.1569 YYYY= -372.5565 ZZZZ= -243.6228 XXXY= 0.5014 XXXZ= 1.9332 YYYX= -6.7749 YYYZ= -0.2251 ZZZX= 3.0872 ZZZY= 1.0574 XXYY= -288.2761 XXZZ= -278.0812 YYZZ= -103.5396 XXYZ= 2.8624 YYXZ= 3.2169 ZZXY= 4.6900 N-N= 4.268969051796D+02 E-N=-1.760036768641D+03 KE= 3.865544985598D+02 Exact polarizability: 97.595 -0.749 88.717 -0.967 -0.537 80.903 Approx polarizability: 101.542 -0.358 101.193 -0.287 0.523 99.079 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 --- -2.1906 -0.0006 0.0005 0.0006 3.7357 11.8862 Low frequencies --- 24.3903 27.2267 61.8762 Diagonal vibrational polarizability: 60.6992264 25.4423523 28.9721125 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 -- 23.9394 26.8937 61.8699 Red. masses -- 2.5479 2.6148 3.0782 Frc consts -- 0.0009 0.0011 0.0069 IR Inten -- 0.2684 1.2672 2.1082 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.03 0.11 0.00 -0.09 0.16 -0.14 0.01 0.08 2 1 0.29 0.01 0.10 -0.08 -0.03 0.23 -0.13 0.10 0.28 3 1 0.21 0.18 0.30 -0.02 -0.10 0.28 -0.11 -0.05 -0.13 4 1 0.44 -0.04 0.07 0.12 -0.21 0.14 -0.34 -0.14 0.12 5 8 0.00 -0.03 -0.06 -0.05 0.00 -0.04 0.05 0.15 0.06 6 6 -0.09 0.00 -0.07 0.05 -0.06 -0.13 0.07 0.06 -0.17 7 1 -0.28 -0.06 -0.22 0.00 0.01 -0.30 0.21 0.17 -0.17 8 1 0.08 -0.08 -0.10 0.21 -0.17 -0.15 -0.10 -0.08 -0.16 9 1 -0.16 0.15 0.10 0.02 -0.06 0.00 0.12 0.01 -0.37 10 1 0.00 -0.13 -0.02 -0.01 0.08 0.01 0.03 -0.04 -0.01 11 8 0.02 -0.09 0.01 -0.03 0.04 0.01 0.00 -0.16 0.07 12 6 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 -0.04 0.01 13 6 0.01 0.09 0.04 -0.05 -0.11 0.06 0.04 0.04 -0.01 14 1 -0.03 0.16 0.04 -0.03 -0.13 0.05 0.03 0.12 -0.05 15 1 0.08 0.10 0.08 -0.15 -0.11 0.12 0.11 0.04 0.04 16 1 0.00 0.09 0.04 0.01 -0.21 0.05 -0.01 0.03 -0.04 17 6 -0.02 0.00 0.01 -0.08 0.16 0.01 0.09 0.00 0.06 18 1 -0.04 -0.06 -0.01 -0.05 0.25 -0.03 0.06 -0.08 0.06 19 1 0.05 0.00 0.04 -0.17 0.16 0.08 0.19 0.00 0.14 20 1 -0.05 0.06 0.01 -0.07 0.16 0.01 0.08 0.12 0.02 21 6 -0.14 0.00 -0.04 0.15 0.03 -0.09 -0.10 -0.05 -0.10 22 1 -0.17 -0.08 -0.07 0.18 0.14 -0.13 -0.13 -0.12 -0.08 23 1 -0.19 0.06 -0.05 0.17 0.02 -0.10 -0.10 0.05 -0.15 24 1 -0.15 0.00 -0.05 0.20 -0.06 -0.10 -0.17 -0.08 -0.14 4 5 6 A A A Frequencies -- 79.3137 100.6485 134.0039 Red. masses -- 3.4581 2.3907 3.1225 Frc consts -- 0.0128 0.0143 0.0330 IR Inten -- 0.0837 4.2443 3.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.02 -0.01 0.03 0.15 -0.01 -0.07 2 1 -0.04 0.03 0.04 0.25 -0.01 0.22 0.40 -0.03 0.09 3 1 0.05 -0.08 0.05 0.02 0.14 -0.33 0.18 0.14 -0.39 4 1 0.03 0.05 0.05 -0.36 -0.14 0.10 -0.15 -0.12 -0.01 5 8 0.13 0.06 0.08 0.05 -0.04 0.16 0.20 -0.05 0.06 6 6 0.22 0.03 0.09 -0.21 -0.03 -0.02 0.05 -0.05 -0.06 7 1 0.35 0.08 0.17 -0.20 -0.08 0.06 0.14 -0.06 0.06 8 1 0.12 0.08 0.10 -0.44 -0.13 0.01 -0.19 -0.08 -0.03 9 1 0.26 -0.09 0.00 -0.18 0.11 -0.25 0.09 -0.01 -0.30 10 1 0.05 0.00 -0.23 0.07 -0.07 -0.05 -0.16 0.07 0.13 11 8 0.05 -0.02 -0.14 0.09 0.02 -0.07 -0.17 0.05 0.06 12 6 -0.08 -0.02 -0.04 0.04 0.02 -0.03 -0.09 0.02 0.02 13 6 -0.06 -0.01 0.11 0.05 0.01 0.06 -0.13 -0.04 -0.09 14 1 -0.15 0.01 0.18 0.00 0.02 0.10 -0.04 -0.08 -0.15 15 1 -0.04 -0.01 0.13 0.04 0.01 0.08 -0.18 -0.04 -0.10 16 1 0.04 -0.01 0.15 0.11 0.00 0.08 -0.19 -0.06 -0.13 17 6 -0.22 -0.03 -0.11 -0.05 0.03 -0.06 -0.01 0.06 0.07 18 1 -0.19 0.03 -0.16 -0.07 0.00 -0.15 0.01 0.08 0.14 19 1 -0.29 -0.03 -0.16 -0.01 0.03 -0.05 -0.04 0.06 0.08 20 1 -0.25 -0.11 -0.06 -0.11 0.06 -0.03 0.06 0.05 0.02 21 6 -0.10 -0.02 -0.04 0.05 0.02 -0.05 -0.02 0.03 0.02 22 1 -0.12 -0.05 -0.18 0.05 0.03 -0.12 0.00 0.07 0.13 23 1 -0.22 -0.02 0.05 0.01 0.03 -0.03 0.08 0.00 -0.04 24 1 0.02 -0.01 0.02 0.11 0.00 -0.04 -0.11 0.01 -0.02 7 8 9 A A A Frequencies -- 203.1628 221.2055 261.4291 Red. masses -- 1.0452 1.0277 1.3919 Frc consts -- 0.0254 0.0296 0.0560 IR Inten -- 0.0208 0.1250 9.6883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.01 0.00 0.01 -0.03 0.00 -0.04 2 1 0.20 0.02 0.20 -0.09 -0.01 -0.08 -0.36 -0.04 -0.36 3 1 0.00 0.15 -0.31 0.00 -0.07 0.11 -0.03 -0.33 0.18 4 1 -0.29 -0.18 0.03 0.11 0.08 -0.01 0.16 0.34 -0.08 5 8 0.00 0.00 0.00 0.00 0.00 0.01 0.11 0.01 0.10 6 6 0.03 0.01 0.03 -0.02 0.00 -0.02 -0.04 0.00 -0.04 7 1 -0.24 -0.03 -0.28 0.08 0.01 0.09 -0.30 -0.05 -0.33 8 1 0.43 -0.10 -0.04 -0.18 0.03 0.00 0.19 -0.24 -0.09 9 1 -0.08 0.15 0.40 0.02 -0.04 -0.17 -0.13 0.26 0.15 10 1 0.00 -0.01 0.00 -0.01 -0.02 0.03 -0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 14 1 0.03 0.11 -0.07 0.10 0.32 -0.23 -0.01 -0.04 0.01 15 1 0.03 0.01 0.12 0.08 0.01 0.35 -0.03 -0.01 -0.03 16 1 -0.05 -0.09 -0.05 -0.16 -0.29 -0.19 0.00 0.02 0.01 17 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 18 1 0.06 0.11 0.08 0.09 0.16 0.13 0.01 0.03 0.02 19 1 -0.13 0.00 -0.07 -0.18 0.00 -0.10 -0.03 0.01 0.00 20 1 0.09 -0.14 -0.01 0.14 -0.20 -0.01 0.02 -0.02 0.00 21 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 22 1 -0.03 -0.02 -0.10 -0.03 -0.02 -0.29 -0.01 0.00 0.03 23 1 -0.11 0.00 0.07 -0.24 0.00 0.19 0.02 0.00 -0.02 24 1 0.08 0.01 0.05 0.27 0.03 0.13 -0.03 0.00 -0.01 10 11 12 A A A Frequencies -- 280.6275 294.1304 346.3742 Red. masses -- 1.0506 1.0587 2.4089 Frc consts -- 0.0487 0.0540 0.1703 IR Inten -- 0.0197 0.2307 1.1023 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 7 1 0.00 0.00 -0.01 0.03 0.00 0.05 0.00 0.00 0.01 8 1 0.02 0.00 0.00 -0.08 0.02 0.00 -0.02 0.01 0.00 9 1 0.00 0.00 0.02 0.00 -0.03 -0.07 -0.01 -0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.09 -0.05 11 8 0.01 0.01 -0.01 0.00 -0.01 0.01 0.04 0.13 -0.08 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.02 13 6 0.01 0.02 0.02 0.01 0.02 0.03 -0.04 -0.16 0.11 14 1 0.07 0.34 -0.18 -0.05 -0.10 0.14 -0.04 -0.18 0.12 15 1 0.10 0.02 0.39 0.00 0.02 -0.13 -0.26 -0.16 0.28 16 1 -0.14 -0.27 -0.14 0.10 0.16 0.12 0.11 -0.39 0.09 17 6 -0.03 -0.03 -0.02 0.01 -0.01 0.00 0.16 -0.02 0.03 18 1 -0.05 -0.06 -0.06 0.18 0.35 0.27 0.14 -0.11 0.20 19 1 0.00 -0.03 -0.03 -0.42 0.00 -0.24 0.28 -0.02 0.05 20 1 -0.08 -0.01 0.01 0.29 -0.45 -0.02 0.27 0.04 -0.07 21 6 0.02 0.00 0.01 -0.01 0.01 -0.04 -0.15 0.03 -0.04 22 1 0.07 0.05 0.43 0.02 0.02 0.14 -0.21 -0.16 0.00 23 1 0.38 -0.02 -0.24 0.15 0.04 -0.17 -0.18 0.18 -0.10 24 1 -0.36 -0.04 -0.16 -0.18 -0.05 -0.14 -0.29 0.05 -0.10 13 14 15 A A A Frequencies -- 352.2406 422.5597 428.7745 Red. masses -- 2.2780 2.1532 2.3006 Frc consts -- 0.1665 0.2265 0.2492 IR Inten -- 0.1872 0.7451 4.1114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.18 -0.04 2 1 -0.02 0.00 0.03 -0.01 0.00 0.02 0.23 0.01 -0.24 3 1 -0.01 -0.02 0.02 0.00 -0.03 0.00 0.00 0.40 -0.04 4 1 0.00 -0.03 0.01 0.00 -0.03 0.00 0.02 0.39 -0.04 5 8 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.13 -0.02 0.12 6 6 -0.02 0.01 0.00 0.00 0.01 0.01 0.07 -0.16 -0.06 7 1 0.00 0.00 0.04 -0.02 -0.01 0.02 0.22 0.09 -0.25 8 1 -0.05 0.04 0.01 0.00 0.03 0.01 0.14 -0.38 -0.09 9 1 -0.01 0.01 -0.02 -0.01 0.03 0.02 0.12 -0.35 -0.09 10 1 0.11 -0.10 -0.15 0.08 0.04 0.13 0.00 -0.01 0.04 11 8 0.13 -0.07 -0.05 0.09 0.06 0.13 0.00 0.00 0.01 12 6 0.04 -0.02 -0.01 0.09 0.05 0.11 0.03 0.00 0.00 13 6 0.00 -0.08 -0.11 0.03 -0.07 -0.09 0.03 -0.01 0.00 14 1 0.14 -0.15 -0.18 0.26 -0.21 -0.22 0.03 -0.02 0.00 15 1 -0.10 -0.08 -0.15 -0.14 -0.07 -0.18 0.02 -0.01 0.00 16 1 -0.10 -0.09 -0.16 -0.16 -0.08 -0.18 0.03 -0.02 0.00 17 6 -0.04 0.17 0.03 -0.10 -0.07 -0.01 -0.01 0.01 -0.01 18 1 0.05 0.42 -0.01 -0.14 -0.10 -0.21 0.00 0.05 -0.06 19 1 -0.28 0.18 0.18 -0.12 -0.07 -0.20 -0.05 0.02 -0.01 20 1 0.04 0.16 -0.03 -0.31 -0.20 0.19 -0.03 0.00 0.01 21 6 -0.09 -0.01 0.15 -0.06 0.05 -0.08 -0.02 -0.01 0.00 22 1 -0.12 -0.15 0.35 -0.12 -0.10 -0.18 -0.04 -0.06 0.02 23 1 -0.05 -0.09 0.16 -0.13 0.34 -0.18 -0.04 0.02 0.00 24 1 -0.25 0.21 0.16 -0.13 -0.10 -0.17 -0.05 0.02 0.00 16 17 18 A A A Frequencies -- 472.4337 475.6997 623.8270 Red. masses -- 2.7862 2.6021 1.0540 Frc consts -- 0.3664 0.3469 0.2417 IR Inten -- 1.9123 3.3681 112.6166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 2 1 0.01 0.00 -0.01 0.03 0.00 -0.02 0.02 -0.01 -0.01 3 1 0.00 0.02 0.00 -0.01 0.06 0.00 0.00 0.02 0.00 4 1 0.00 0.02 0.00 0.00 0.05 0.00 0.01 0.01 -0.01 5 8 -0.01 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.01 6 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.01 7 1 0.00 0.00 -0.01 0.02 0.01 -0.03 -0.02 0.00 0.00 8 1 0.00 -0.01 0.00 0.02 -0.05 -0.01 -0.01 -0.01 0.01 9 1 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.02 0.01 10 1 0.07 0.15 -0.17 0.11 -0.17 -0.33 0.22 0.79 -0.56 11 8 0.07 0.15 -0.12 0.16 -0.11 -0.04 -0.02 -0.03 0.03 12 6 -0.05 -0.11 0.10 -0.11 0.09 0.05 0.01 0.00 0.00 13 6 -0.01 0.07 -0.05 -0.19 0.03 -0.02 0.01 0.00 0.00 14 1 0.04 0.13 -0.12 -0.03 -0.09 -0.11 0.01 0.01 0.00 15 1 0.23 0.06 -0.17 -0.36 0.03 -0.07 0.01 0.00 0.03 16 1 -0.23 0.26 -0.07 -0.30 -0.02 -0.08 0.01 -0.02 -0.01 17 6 -0.05 -0.01 0.20 0.03 -0.07 0.07 0.00 0.00 0.00 18 1 -0.01 0.07 0.24 -0.01 -0.24 0.29 0.00 -0.01 -0.03 19 1 -0.09 -0.01 0.42 0.20 -0.08 -0.08 0.00 0.00 -0.04 20 1 0.05 0.12 0.08 0.13 -0.12 0.01 -0.01 -0.02 0.02 21 6 0.01 -0.16 -0.07 0.06 0.12 -0.01 0.00 0.00 0.00 22 1 0.03 -0.10 -0.18 0.15 0.38 -0.03 0.00 0.00 0.02 23 1 0.03 0.01 -0.17 0.17 0.01 -0.02 -0.01 -0.01 0.01 24 1 0.03 -0.42 -0.15 0.18 0.00 0.00 0.00 0.03 0.01 19 20 21 A A A Frequencies -- 771.8051 923.1834 937.2905 Red. masses -- 3.6179 1.6081 1.6086 Frc consts -- 1.2698 0.8075 0.8326 IR Inten -- 1.9754 0.1304 0.5547 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.05 0.08 -0.01 -0.03 0.03 -0.03 -0.02 -0.02 11 8 0.10 0.06 0.14 0.01 0.01 -0.01 -0.02 0.00 -0.01 12 6 0.01 0.02 0.03 0.03 0.09 -0.07 -0.08 0.06 0.05 13 6 -0.22 0.09 0.04 0.00 0.05 -0.04 0.14 0.00 0.05 14 1 -0.18 0.06 0.01 -0.06 -0.07 0.06 0.52 -0.25 -0.14 15 1 -0.31 0.09 0.01 -0.28 0.05 0.11 -0.11 -0.01 -0.12 16 1 -0.31 0.10 0.01 0.25 -0.17 -0.01 -0.10 -0.08 -0.08 17 6 0.10 0.09 -0.21 -0.01 0.02 0.14 -0.04 0.06 -0.06 18 1 0.10 0.10 -0.27 -0.10 -0.16 0.00 -0.07 -0.15 0.29 19 1 0.11 0.10 -0.30 0.02 0.02 -0.24 0.22 0.05 -0.20 20 1 0.09 0.07 -0.20 -0.24 -0.25 0.41 0.18 0.01 -0.19 21 6 0.01 -0.26 0.02 0.00 -0.11 -0.08 -0.07 -0.07 0.00 22 1 -0.01 -0.31 -0.01 0.01 -0.12 0.16 0.06 0.30 -0.01 23 1 0.00 -0.23 0.00 0.00 -0.49 0.12 0.11 -0.30 -0.01 24 1 0.00 -0.33 -0.01 0.03 0.26 0.08 0.13 -0.23 0.03 22 23 24 A A A Frequencies -- 960.1539 970.0125 975.3727 Red. masses -- 1.2028 2.4585 3.5697 Frc consts -- 0.6533 1.3630 2.0009 IR Inten -- 0.0166 31.8728 46.1827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.06 0.02 -0.10 0.23 0.09 2 1 0.00 0.00 0.00 -0.07 0.10 0.07 -0.30 0.39 0.27 3 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.07 0.02 0.07 4 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.10 0.04 0.07 5 8 0.00 0.00 0.00 0.04 0.01 -0.04 0.15 0.04 -0.16 6 6 0.00 0.00 0.00 -0.01 -0.07 0.02 -0.04 -0.27 0.06 7 1 0.00 0.00 0.00 -0.04 -0.12 0.05 -0.16 -0.47 0.20 8 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.07 -0.08 0.07 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.07 -0.08 0.08 10 1 0.00 -0.01 0.00 0.10 0.04 0.06 -0.03 0.02 -0.05 11 8 0.00 0.00 0.00 0.12 0.08 0.17 -0.04 -0.03 -0.06 12 6 0.00 0.00 0.00 -0.09 -0.05 -0.12 0.03 0.02 0.04 13 6 -0.02 -0.06 0.04 0.02 -0.05 -0.07 0.00 0.02 0.03 14 1 0.03 0.13 -0.08 -0.26 0.13 0.08 0.12 -0.06 -0.04 15 1 0.36 -0.06 -0.15 0.25 -0.05 0.06 -0.09 0.02 -0.03 16 1 -0.31 0.25 0.02 0.25 -0.01 0.04 -0.10 0.00 -0.02 17 6 -0.04 0.06 0.00 -0.08 -0.05 -0.02 0.03 0.02 0.01 18 1 -0.11 -0.23 0.29 -0.04 -0.03 0.30 0.01 0.01 -0.12 19 1 0.24 0.05 -0.29 0.02 -0.05 0.25 0.00 0.02 -0.10 20 1 0.09 -0.12 -0.03 0.21 0.15 -0.30 -0.07 -0.06 0.11 21 6 0.07 0.00 -0.04 -0.05 0.02 -0.07 0.02 -0.01 0.03 22 1 -0.06 -0.38 0.11 0.04 0.25 0.10 -0.01 -0.08 -0.04 23 1 -0.13 0.03 0.09 0.05 -0.37 0.06 -0.01 0.14 -0.03 24 1 -0.13 0.36 0.01 0.08 0.24 0.07 -0.03 -0.11 -0.03 25 26 27 A A A Frequencies -- 1042.7247 1049.5232 1139.6960 Red. masses -- 1.3962 1.4160 1.4999 Frc consts -- 0.8944 0.9190 1.1478 IR Inten -- 4.5479 1.5489 22.9753 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 0.10 -0.01 -0.10 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.29 0.26 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.35 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.33 -0.07 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 0.09 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.40 -0.22 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.35 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.33 -0.05 10 1 0.05 0.13 0.18 0.00 0.00 0.02 0.00 0.00 0.01 11 8 -0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 12 6 0.06 -0.03 -0.02 -0.01 -0.05 0.03 0.00 0.00 0.00 13 6 -0.02 0.07 0.09 -0.02 -0.07 0.05 0.00 0.00 0.00 14 1 0.35 -0.17 -0.10 0.04 0.09 -0.07 -0.01 0.00 0.00 15 1 -0.34 0.07 -0.11 0.31 -0.07 -0.13 0.00 0.00 0.00 16 1 -0.33 -0.01 -0.07 -0.31 0.20 0.03 0.00 0.00 0.00 17 6 -0.02 -0.09 -0.01 0.11 0.02 0.01 0.00 0.00 0.00 18 1 0.07 0.15 -0.01 0.08 0.10 -0.41 0.00 0.00 0.01 19 1 -0.15 -0.08 0.39 -0.12 0.02 -0.13 0.01 0.00 0.00 20 1 0.07 0.16 -0.16 -0.20 -0.09 0.25 0.00 0.00 0.00 21 6 0.03 0.02 -0.08 -0.09 0.04 -0.06 0.00 0.00 0.00 22 1 0.00 -0.12 0.14 0.06 0.42 0.08 0.00 0.00 0.00 23 1 -0.05 -0.18 0.09 0.09 -0.35 0.03 0.00 0.00 0.00 24 1 -0.02 0.40 0.05 0.14 0.12 0.08 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1173.6980 1203.6996 1207.3945 Red. masses -- 1.2177 1.4145 1.5698 Frc consts -- 0.9884 1.2075 1.3483 IR Inten -- 0.1027 23.3080 21.4294 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.07 -0.07 0.02 -0.06 -0.03 -0.01 -0.03 2 1 -0.15 -0.02 -0.16 0.10 0.06 0.17 0.08 -0.01 0.05 3 1 0.16 -0.31 -0.32 -0.13 0.23 0.31 -0.07 0.15 0.15 4 1 -0.34 0.30 0.15 0.31 -0.29 -0.13 0.16 -0.11 -0.06 5 8 0.00 0.00 0.00 0.06 -0.02 0.06 0.03 0.01 0.03 6 6 -0.07 0.00 -0.07 -0.06 0.01 -0.07 -0.03 -0.01 -0.03 7 1 0.15 0.04 0.15 0.14 0.06 0.12 0.07 0.01 0.07 8 1 0.24 0.37 -0.09 0.25 0.33 -0.09 0.11 0.19 -0.04 9 1 -0.07 -0.39 0.27 -0.06 -0.37 0.26 -0.04 -0.17 0.15 10 1 0.00 0.01 -0.01 -0.08 -0.16 -0.23 0.18 0.34 0.53 11 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.04 12 6 0.00 0.00 0.00 -0.06 0.03 0.02 0.15 -0.07 -0.04 13 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.05 0.01 0.00 14 1 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.13 0.06 0.03 15 1 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.09 0.02 0.01 16 1 0.00 0.00 0.00 0.04 -0.02 0.00 -0.08 0.04 0.00 17 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.05 0.05 0.01 18 1 0.00 0.00 0.00 0.04 0.07 -0.10 -0.09 -0.15 0.24 19 1 0.00 0.00 0.00 -0.06 -0.01 0.04 0.15 0.03 -0.09 20 1 0.00 0.00 0.00 -0.03 0.05 0.00 0.06 -0.11 0.00 21 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.06 0.02 0.03 22 1 0.00 0.00 0.00 -0.01 -0.13 0.03 0.03 0.29 -0.06 23 1 0.00 0.00 0.00 -0.04 -0.01 0.04 0.10 0.02 -0.08 24 1 0.00 0.00 0.00 -0.04 0.06 -0.01 0.09 -0.14 0.03 31 32 33 A A A Frequencies -- 1231.0037 1263.8834 1270.6919 Red. masses -- 4.0245 2.9588 2.6212 Frc consts -- 3.5932 2.7847 2.4936 IR Inten -- 99.4048 60.7320 18.5261 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.23 -0.06 0.00 0.02 0.00 0.00 0.01 0.00 2 1 0.29 -0.37 -0.22 -0.04 0.05 0.03 -0.02 0.01 0.01 3 1 -0.02 0.29 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 4 1 0.13 0.21 -0.06 -0.03 -0.02 0.01 0.00 -0.01 0.00 5 8 -0.03 0.34 0.03 0.00 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.23 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.08 -0.38 0.19 -0.01 -0.01 0.00 0.00 0.01 0.00 8 1 -0.07 0.28 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 9 1 -0.11 0.10 0.18 0.00 0.03 0.01 0.00 0.01 -0.01 10 1 -0.03 -0.08 -0.06 -0.02 0.00 0.01 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 -0.05 -0.03 -0.08 -0.01 -0.03 0.01 12 6 -0.02 0.04 0.02 0.14 0.13 0.30 0.09 0.28 -0.16 13 6 0.00 -0.01 -0.01 -0.04 -0.04 -0.10 -0.03 -0.10 0.06 14 1 0.00 0.01 0.00 -0.34 0.13 0.10 0.04 0.26 -0.16 15 1 0.05 -0.01 0.01 0.15 -0.03 0.24 0.29 -0.09 -0.19 16 1 0.03 0.01 0.01 0.25 0.12 0.09 -0.22 0.27 0.09 17 6 0.00 -0.02 -0.01 -0.05 -0.05 -0.07 -0.01 -0.08 0.02 18 1 0.03 0.05 -0.03 0.07 0.19 0.10 0.06 0.08 0.17 19 1 -0.01 -0.01 0.04 0.12 -0.04 0.15 -0.16 -0.07 0.39 20 1 -0.01 0.04 -0.02 0.17 0.19 -0.30 -0.15 0.07 0.07 21 6 0.01 -0.01 -0.01 -0.04 -0.02 -0.10 -0.03 -0.05 0.06 22 1 -0.01 -0.06 0.02 0.02 0.02 0.24 -0.05 -0.10 -0.14 23 1 -0.01 -0.04 0.02 -0.01 -0.37 0.09 0.15 -0.14 -0.05 24 1 0.00 0.02 0.00 0.16 0.15 0.07 0.05 -0.41 -0.04 34 35 36 A A A Frequencies -- 1284.7524 1385.1692 1391.7729 Red. masses -- 1.6342 1.2135 1.3379 Frc consts -- 1.5892 1.3718 1.5269 IR Inten -- 8.9792 6.9273 19.1754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.26 -0.32 -0.23 0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.09 0.32 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.06 0.31 0.04 0.01 0.01 0.00 0.00 0.00 0.00 5 8 0.09 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 0.43 -0.19 -0.01 -0.01 0.02 0.01 0.01 0.00 8 1 0.16 -0.33 0.02 0.01 -0.03 0.00 -0.01 0.00 0.00 9 1 0.04 -0.32 -0.14 0.00 -0.02 0.00 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.12 -0.21 -0.34 0.03 0.05 0.07 11 8 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 -0.01 12 6 0.00 0.01 0.01 0.05 -0.02 0.00 -0.03 -0.04 0.03 13 6 0.00 0.00 0.00 0.09 -0.03 -0.01 -0.01 0.02 -0.01 14 1 -0.01 0.00 0.00 -0.32 0.21 0.21 0.04 -0.12 0.01 15 1 0.01 0.00 0.01 -0.43 -0.02 0.04 0.08 0.01 0.04 16 1 0.01 0.00 0.00 -0.37 0.18 -0.12 0.07 -0.07 -0.01 17 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.05 0.05 -0.10 18 1 0.01 0.01 -0.01 -0.02 -0.12 0.22 -0.01 -0.22 0.31 19 1 0.00 0.00 0.00 -0.03 0.02 0.24 -0.15 0.04 0.35 20 1 0.01 0.01 -0.01 -0.12 -0.17 0.12 -0.26 -0.24 0.24 21 6 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.11 -0.01 22 1 0.00 -0.01 0.01 0.05 0.14 0.00 -0.14 -0.35 0.07 23 1 0.00 -0.01 0.01 0.01 0.11 -0.08 0.04 -0.35 0.19 24 1 0.00 0.01 0.00 0.04 0.13 0.07 0.05 -0.35 -0.15 37 38 39 A A A Frequencies -- 1411.7975 1431.6062 1466.4033 Red. masses -- 1.3639 1.4101 1.1162 Frc consts -- 1.6017 1.7027 1.4142 IR Inten -- 31.5438 21.7668 0.6808 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 0.03 -0.05 -0.02 2 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.28 0.19 0.25 3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 0.36 0.17 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.21 0.33 0.03 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 7 1 -0.01 -0.01 0.02 0.01 0.04 -0.04 0.23 0.29 -0.16 8 1 0.02 -0.01 0.00 -0.02 0.06 0.01 0.13 0.33 0.01 9 1 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.06 0.38 -0.14 10 1 -0.10 -0.18 -0.29 0.15 0.27 0.43 -0.01 -0.03 -0.02 11 8 -0.02 0.02 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 12 6 0.08 -0.05 -0.03 -0.11 0.04 0.01 0.00 0.00 0.00 13 6 0.02 0.01 0.01 0.11 -0.05 -0.02 0.00 0.01 0.00 14 1 -0.11 0.07 0.08 -0.27 0.19 0.17 -0.02 -0.05 0.04 15 1 -0.16 0.01 -0.05 -0.31 -0.04 0.07 0.03 0.00 0.00 16 1 -0.16 0.00 -0.06 -0.25 0.19 -0.09 -0.04 -0.04 -0.03 17 6 -0.05 -0.01 0.07 0.03 -0.03 0.03 0.00 0.00 -0.01 18 1 -0.04 0.10 -0.28 0.03 0.04 -0.07 0.04 0.09 0.04 19 1 0.19 -0.02 -0.23 -0.15 -0.01 -0.23 0.09 -0.01 -0.01 20 1 0.30 0.04 -0.20 -0.04 0.26 -0.05 -0.06 -0.01 0.04 21 6 -0.03 0.11 0.00 0.04 0.02 0.00 0.00 0.00 0.01 22 1 -0.17 -0.33 -0.03 -0.01 -0.10 0.03 -0.02 -0.02 -0.07 23 1 0.21 -0.36 0.07 -0.15 -0.12 0.20 0.06 -0.01 -0.04 24 1 0.13 -0.33 -0.09 -0.17 -0.17 -0.16 -0.01 0.05 0.02 40 41 42 A A A Frequencies -- 1472.0715 1483.9721 1487.3855 Red. masses -- 1.0480 1.0466 1.0437 Frc consts -- 1.3380 1.3579 1.3605 IR Inten -- 0.0028 0.9811 0.6235 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 0.01 0.01 0.00 2 1 -0.02 0.02 0.03 0.03 -0.04 -0.08 -0.02 -0.05 -0.14 3 1 -0.01 0.03 0.03 0.00 -0.05 0.00 -0.01 0.02 0.06 4 1 -0.03 0.04 0.00 0.00 -0.10 0.00 -0.08 -0.14 0.02 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 7 1 0.05 0.05 -0.01 0.02 -0.06 0.13 0.05 -0.03 0.12 8 1 0.01 0.03 0.00 0.10 -0.10 -0.02 0.13 -0.07 -0.02 9 1 -0.02 0.07 0.01 0.00 0.02 -0.04 -0.01 0.07 -0.07 10 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.01 0.02 0.03 14 1 0.09 0.35 -0.23 -0.04 -0.16 0.10 -0.17 0.10 0.12 15 1 -0.22 -0.02 -0.19 0.10 0.01 0.11 0.09 0.01 -0.41 16 1 0.23 0.07 0.14 -0.11 0.00 -0.06 -0.04 -0.40 -0.15 17 6 -0.02 0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.02 -0.01 18 1 -0.07 -0.04 -0.26 0.12 0.36 0.00 0.12 0.28 0.16 19 1 0.14 0.01 0.25 0.43 -0.02 0.10 0.22 -0.02 -0.09 20 1 0.22 -0.35 -0.02 -0.09 -0.19 0.11 -0.20 0.08 0.09 21 6 0.03 0.00 -0.02 0.03 0.00 0.03 0.00 0.00 -0.03 22 1 0.10 0.18 0.18 0.03 0.14 -0.39 0.04 0.01 0.35 23 1 -0.32 0.00 0.23 0.00 -0.21 0.14 -0.19 0.14 0.04 24 1 -0.15 -0.16 -0.14 -0.44 0.08 -0.15 0.20 -0.15 0.01 43 44 45 A A A Frequencies -- 1491.6052 1498.2118 1499.4946 Red. masses -- 1.0522 1.0955 1.1101 Frc consts -- 1.3793 1.4488 1.4707 IR Inten -- 1.7005 2.1575 1.3614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.03 0.04 0.00 -0.03 0.05 0.01 2 1 -0.21 -0.09 -0.38 0.32 -0.09 0.01 0.37 -0.13 -0.07 3 1 0.00 0.18 -0.08 0.01 -0.33 0.01 0.01 -0.38 0.06 4 1 -0.02 -0.39 0.02 0.08 -0.01 -0.01 0.02 -0.10 0.00 5 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.03 0.00 -0.05 0.01 -0.01 -0.05 0.02 7 1 0.41 0.15 0.28 0.15 0.23 -0.20 0.13 0.20 -0.17 8 1 0.08 -0.22 -0.03 -0.13 0.22 0.04 0.00 0.24 0.03 9 1 -0.14 0.39 0.19 -0.07 0.19 0.09 -0.05 0.20 -0.05 10 1 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.04 -0.02 -0.01 -0.03 0.02 13 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 14 1 0.04 -0.02 -0.03 -0.11 -0.30 0.23 0.07 0.30 -0.19 15 1 -0.03 0.00 0.11 0.24 0.01 0.12 -0.21 -0.01 -0.17 16 1 0.01 0.11 0.03 -0.24 -0.10 -0.15 0.21 0.03 0.11 17 6 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 18 1 -0.05 -0.11 -0.06 -0.07 -0.09 -0.19 0.07 0.12 0.15 19 1 -0.10 0.01 0.02 0.00 0.01 0.15 0.07 -0.01 -0.08 20 1 0.07 -0.01 -0.04 0.18 -0.18 -0.05 -0.15 0.09 0.06 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 22 1 -0.02 -0.05 -0.02 0.04 0.06 0.17 -0.07 -0.11 -0.19 23 1 0.07 0.02 -0.06 -0.14 0.08 0.05 0.22 -0.06 -0.11 24 1 0.05 0.04 0.04 0.05 -0.09 -0.01 0.01 0.13 0.06 46 47 48 A A A Frequencies -- 1503.2948 1505.1138 1511.3187 Red. masses -- 1.0529 1.0493 1.1437 Frc consts -- 1.4019 1.4005 1.5392 IR Inten -- 17.9060 8.9721 2.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.02 0.02 -0.03 0.01 -0.01 -0.01 2 1 0.23 0.10 0.42 0.22 -0.07 -0.04 0.02 0.01 0.03 3 1 0.01 -0.21 -0.06 -0.04 -0.16 0.42 -0.01 0.00 0.12 4 1 0.18 0.42 -0.06 -0.37 -0.03 0.06 -0.10 0.04 0.01 5 8 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 -0.04 -0.03 0.01 0.02 0.00 0.02 0.00 7 1 0.27 -0.03 0.40 -0.04 -0.14 0.19 -0.06 -0.10 0.09 8 1 0.09 -0.38 -0.06 0.45 -0.03 -0.06 0.08 -0.09 -0.02 9 1 -0.09 0.20 0.18 0.06 0.05 -0.38 0.03 -0.07 -0.06 10 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.08 0.14 0.23 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.08 0.04 0.03 13 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 0.00 14 1 -0.01 0.03 -0.01 0.09 -0.11 -0.04 -0.13 0.10 0.08 15 1 -0.01 0.00 -0.04 -0.02 0.00 0.25 0.01 -0.01 -0.19 16 1 0.02 -0.02 0.00 -0.02 0.21 0.06 -0.03 -0.17 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 18 1 0.01 0.00 0.04 -0.03 -0.07 -0.01 -0.05 -0.02 -0.30 19 1 -0.04 0.00 -0.05 -0.07 0.00 -0.02 0.11 0.01 0.28 20 1 -0.03 0.07 0.00 0.02 0.02 -0.02 0.20 -0.34 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 22 1 0.00 0.00 0.00 0.01 0.01 0.13 -0.11 -0.26 -0.13 23 1 -0.01 -0.01 0.01 -0.07 0.05 0.02 0.33 0.05 -0.27 24 1 0.00 -0.01 0.00 0.07 -0.07 0.00 0.20 0.20 0.18 49 50 51 A A A Frequencies -- 1519.9641 1523.0352 3017.0977 Red. masses -- 1.0606 1.0643 1.0357 Frc consts -- 1.4436 1.4546 5.5547 IR Inten -- 6.5065 10.7654 37.3871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 -0.01 0.01 0.02 0.02 -0.01 -0.04 2 1 0.10 -0.06 -0.06 -0.05 0.01 -0.01 0.08 0.23 -0.11 3 1 -0.05 0.01 0.45 0.03 -0.03 -0.24 -0.53 -0.06 -0.09 4 1 -0.44 0.01 0.08 0.23 -0.06 -0.04 0.15 0.00 0.68 5 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.01 7 1 0.05 0.05 -0.02 -0.04 -0.07 0.06 -0.07 0.08 0.06 8 1 -0.26 -0.14 0.02 0.38 0.13 -0.04 -0.04 0.01 -0.27 9 1 -0.04 -0.07 0.28 0.05 0.11 -0.38 0.23 0.04 0.06 10 1 -0.02 -0.04 -0.06 -0.01 -0.02 -0.03 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.02 0.03 0.01 0.03 0.00 0.00 0.00 13 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 14 1 -0.09 0.06 0.05 -0.12 0.07 0.07 0.00 0.00 0.00 15 1 0.07 0.01 -0.24 0.09 0.01 -0.27 0.00 0.00 0.00 16 1 0.00 -0.24 -0.07 0.00 -0.27 -0.09 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 -0.19 0.02 -0.11 -0.30 -0.03 -0.02 0.01 0.00 19 1 -0.23 0.01 -0.04 -0.31 0.02 0.00 0.00 -0.01 0.00 20 1 0.05 0.11 -0.07 0.12 0.08 -0.10 0.01 0.00 0.01 21 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.03 0.11 -0.21 0.03 0.10 -0.20 -0.01 0.00 0.00 23 1 0.00 -0.12 0.07 0.00 -0.12 0.07 0.00 0.00 0.00 24 1 -0.24 0.06 -0.07 -0.23 0.07 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3025.5346 3049.1027 3052.9192 Red. masses -- 1.0358 1.0349 1.0348 Frc consts -- 5.5866 5.6689 5.6825 IR Inten -- 45.3463 19.6402 21.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.09 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.21 -0.02 -0.03 0.02 0.00 0.00 -0.05 -0.01 -0.01 4 1 0.06 0.01 0.29 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.17 -0.19 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.03 0.65 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.55 -0.11 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.02 0.01 0.02 0.10 0.06 0.12 15 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 16 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.05 0.05 -0.13 17 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.03 18 1 -0.01 0.00 0.00 -0.32 0.12 0.03 0.48 -0.18 -0.05 19 1 0.00 0.00 0.00 -0.01 -0.29 -0.01 0.01 0.44 0.01 20 1 0.00 0.00 0.00 0.17 0.09 0.23 -0.26 -0.14 -0.35 21 6 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 22 1 -0.01 0.00 0.00 0.54 -0.18 -0.05 0.33 -0.11 -0.03 23 1 0.00 0.00 0.00 -0.26 -0.17 -0.35 -0.15 -0.10 -0.21 24 1 0.00 0.00 0.00 -0.16 -0.12 0.36 -0.09 -0.08 0.22 55 56 57 A A A Frequencies -- 3064.1558 3071.5248 3080.3018 Red. masses -- 1.0349 1.1024 1.1048 Frc consts -- 5.7251 6.1279 6.1763 IR Inten -- 13.7179 67.9966 19.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.06 0.02 0.00 0.02 2 1 0.00 0.00 0.00 -0.03 -0.05 0.01 0.01 0.02 0.00 3 1 -0.03 0.00 0.00 0.73 0.09 0.09 -0.24 -0.03 -0.03 4 1 0.00 0.00 -0.02 0.11 -0.01 0.57 -0.04 0.01 -0.19 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.06 -0.01 -0.06 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 8 1 0.00 0.00 -0.01 0.02 -0.01 0.20 0.08 -0.03 0.62 9 1 -0.01 0.00 0.00 0.23 0.05 0.05 0.68 0.12 0.14 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.34 -0.19 -0.43 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 0.01 0.54 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.19 -0.17 0.48 -0.01 -0.01 0.02 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.11 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 -0.06 -0.03 -0.08 -0.02 -0.01 -0.02 0.01 0.01 0.02 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.05 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3117.8391 3124.3440 3132.6684 Red. masses -- 1.1015 1.1010 1.1031 Frc consts -- 6.3086 6.3320 6.3781 IR Inten -- 4.5769 47.7548 6.8055 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.00 0.00 -0.01 0.01 0.03 0.01 14 1 0.01 0.01 0.01 0.04 0.02 0.05 -0.13 -0.07 -0.16 15 1 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.24 0.01 16 1 0.00 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 0.01 17 6 -0.04 0.01 -0.02 0.07 -0.03 0.03 -0.01 -0.08 -0.03 18 1 0.33 -0.13 -0.04 -0.61 0.23 0.08 -0.18 0.05 0.01 19 1 -0.01 -0.09 0.00 0.02 0.24 0.01 0.02 0.75 0.00 20 1 0.17 0.10 0.24 -0.28 -0.17 -0.40 0.29 0.15 0.40 21 6 0.08 0.01 0.01 0.04 0.00 0.01 0.00 0.00 0.01 22 1 -0.58 0.20 0.06 -0.32 0.11 0.03 0.03 -0.01 0.00 23 1 -0.30 -0.22 -0.43 -0.16 -0.12 -0.23 -0.03 -0.02 -0.04 24 1 -0.07 -0.07 0.20 -0.05 -0.05 0.13 0.05 0.04 -0.11 61 62 63 A A A Frequencies -- 3135.9890 3141.7320 3142.4197 Red. masses -- 1.1029 1.1025 1.1024 Frc consts -- 6.3904 6.4115 6.4140 IR Inten -- 2.8845 33.9351 33.4416 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 -0.01 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.05 -0.03 -0.08 -0.02 0.00 0.03 -0.07 14 1 0.23 0.13 0.28 0.31 0.16 0.39 0.23 0.14 0.28 15 1 0.00 0.06 -0.01 0.00 0.72 -0.01 0.00 -0.31 -0.01 16 1 -0.13 -0.12 0.32 0.05 0.04 -0.15 -0.26 -0.22 0.63 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 18 1 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 19 1 0.00 -0.02 0.00 0.01 0.26 0.00 0.00 0.05 0.00 20 1 0.00 0.00 0.00 0.12 0.06 0.17 0.05 0.03 0.07 21 6 -0.02 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.04 22 1 0.15 -0.05 0.00 0.01 0.00 -0.01 -0.06 0.02 0.00 23 1 -0.23 -0.16 -0.31 0.09 0.06 0.12 0.15 0.11 0.20 24 1 0.27 0.23 -0.62 -0.06 -0.05 0.14 -0.14 -0.13 0.33 64 65 66 A A A Frequencies -- 3152.6918 3154.8303 3755.5231 Red. masses -- 1.0987 1.1002 1.0664 Frc consts -- 6.4339 6.4518 8.8613 IR Inten -- 15.2106 8.7785 349.2953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.04 0.01 0.01 -0.01 0.00 0.00 0.00 2 1 0.29 0.81 -0.39 -0.05 -0.14 0.07 0.00 0.00 0.00 3 1 0.20 0.02 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 4 1 -0.05 -0.01 -0.17 0.01 0.00 0.03 0.00 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.06 -0.05 -0.05 0.00 0.00 0.00 7 1 -0.09 0.11 0.07 -0.55 0.63 0.43 0.00 0.00 0.00 8 1 0.01 0.00 0.03 0.04 -0.01 0.18 0.00 0.00 -0.01 9 1 -0.04 -0.01 -0.01 -0.21 -0.04 -0.06 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 -0.33 -0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 12 6 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 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 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 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 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 -- 574.804591928.865932075.75402 X 0.99999 0.00308 -0.00348 Y -0.00321 0.99930 -0.03715 Z 0.00337 0.03717 0.99930 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15068 0.04490 0.04173 Rotational constants (GHZ): 3.13975 0.93565 0.86944 Zero-point vibrational energy 574296.7 (Joules/Mol) 137.26020 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.44 38.69 89.02 114.11 144.81 (Kelvin) 192.80 292.31 318.27 376.14 403.76 423.19 498.35 506.79 607.97 616.91 679.73 684.42 897.55 1110.45 1328.25 1348.55 1381.45 1395.63 1403.34 1500.25 1510.03 1639.77 1688.69 1731.85 1737.17 1771.14 1818.44 1828.24 1848.47 1992.95 2002.45 2031.26 2059.76 2109.82 2117.98 2135.10 2140.01 2146.08 2155.59 2157.44 2162.90 2165.52 2174.45 2186.89 2191.31 4340.93 4353.06 4386.97 4392.46 4408.63 4419.23 4431.86 4485.87 4495.23 4507.21 4511.98 4520.25 4521.24 4536.01 4539.09 5403.35 Zero-point correction= 0.218738 (Hartree/Particle) Thermal correction to Energy= 0.231277 Thermal correction to Enthalpy= 0.232221 Thermal correction to Gibbs Free Energy= 0.178744 Sum of electronic and zero-point Energies= -388.460440 Sum of electronic and thermal Energies= -388.447902 Sum of electronic and thermal Enthalpies= -388.446957 Sum of electronic and thermal Free Energies= -388.500435 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.128 42.485 112.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.222 Vibrational 143.351 36.523 43.066 Vibration 1 0.593 1.985 6.277 Vibration 2 0.593 1.984 6.046 Vibration 3 0.597 1.973 4.397 Vibration 4 0.600 1.963 3.908 Vibration 5 0.604 1.949 3.442 Vibration 6 0.613 1.919 2.888 Vibration 7 0.639 1.835 2.104 Vibration 8 0.648 1.809 1.949 Vibration 9 0.669 1.743 1.652 Vibration 10 0.680 1.709 1.530 Vibration 11 0.689 1.685 1.450 Vibration 12 0.724 1.583 1.183 Vibration 13 0.729 1.571 1.156 Vibration 14 0.785 1.421 0.883 Vibration 15 0.790 1.408 0.863 Vibration 16 0.829 1.311 0.731 Vibration 17 0.832 1.304 0.722 Q Log10(Q) Ln(Q) Total Bot 0.607899D-82 -82.216169 -189.309724 Total V=0 0.248966D+19 18.396140 42.358677 Vib (Bot) 0.216339D-95 -95.664865 -220.276493 Vib (Bot) 1 0.865142D+01 0.937087 2.157723 Vib (Bot) 2 0.769993D+01 0.886487 2.041211 Vib (Bot) 3 0.333696D+01 0.523351 1.205060 Vib (Bot) 4 0.259685D+01 0.414446 0.954298 Vib (Bot) 5 0.203880D+01 0.309374 0.712360 Vib (Bot) 6 0.151979D+01 0.181784 0.418572 Vib (Bot) 7 0.980261D+00 -0.008658 -0.019936 Vib (Bot) 8 0.893755D+00 -0.048781 -0.112323 Vib (Bot) 9 0.742438D+00 -0.129340 -0.297816 Vib (Bot) 10 0.684887D+00 -0.164381 -0.378501 Vib (Bot) 11 0.648693D+00 -0.187961 -0.432796 Vib (Bot) 12 0.533909D+00 -0.272533 -0.627531 Vib (Bot) 13 0.523025D+00 -0.281477 -0.648125 Vib (Bot) 14 0.414723D+00 -0.382242 -0.880144 Vib (Bot) 15 0.406753D+00 -0.390669 -0.899550 Vib (Bot) 16 0.356300D+00 -0.448184 -1.031983 Vib (Bot) 17 0.352874D+00 -0.452380 -1.041643 Vib (V=0) 0.886018D+05 4.947443 11.391908 Vib (V=0) 1 0.916585D+01 0.962173 2.215485 Vib (V=0) 2 0.821614D+01 0.914668 2.106101 Vib (V=0) 3 0.387421D+01 0.588183 1.354342 Vib (V=0) 4 0.314454D+01 0.497558 1.145669 Vib (V=0) 5 0.259921D+01 0.414842 0.955209 Vib (V=0) 6 0.209993D+01 0.322204 0.741902 Vib (V=0) 7 0.160041D+01 0.204232 0.470263 Vib (V=0) 8 0.152411D+01 0.183016 0.421410 Vib (V=0) 9 0.139511D+01 0.144607 0.332970 Vib (V=0) 10 0.134798D+01 0.129683 0.298607 Vib (V=0) 11 0.131903D+01 0.120253 0.276893 Vib (V=0) 12 0.123148D+01 0.090426 0.208214 Vib (V=0) 13 0.122357D+01 0.087629 0.201774 Vib (V=0) 14 0.114961D+01 0.060551 0.139424 Vib (V=0) 15 0.114455D+01 0.058636 0.135014 Vib (V=0) 16 0.111396D+01 0.046870 0.107923 Vib (V=0) 17 0.111198D+01 0.046097 0.106143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517430D+08 7.713851 17.761799 Rotational 0.543057D+06 5.734845 13.204970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000076 -0.000001329 0.000000507 2 1 -0.000000737 -0.000000653 0.000000926 3 1 -0.000000353 -0.000001042 0.000000915 4 1 -0.000000187 -0.000000925 0.000000775 5 8 -0.000000442 -0.000000449 0.000000337 6 6 0.000000563 -0.000000015 0.000000007 7 1 0.000000420 -0.000000372 -0.000000120 8 1 0.000000536 -0.000000989 0.000000218 9 1 0.000000319 -0.000000953 0.000000274 10 1 -0.000000011 0.000000130 -0.000000080 11 8 -0.000000083 0.000000547 -0.000000218 12 6 0.000000011 0.000000458 -0.000000230 13 6 0.000000114 0.000000919 -0.000000637 14 1 0.000000144 0.000000946 -0.000000648 15 1 0.000000418 0.000000916 -0.000000871 16 1 -0.000000164 0.000001262 -0.000000630 17 6 0.000000293 0.000000025 -0.000000260 18 1 0.000000280 -0.000000337 -0.000000044 19 1 0.000000692 -0.000000015 -0.000000503 20 1 0.000000419 -0.000000002 -0.000000294 21 6 -0.000000548 0.000000476 0.000000064 22 1 -0.000000571 0.000000137 0.000000337 23 1 -0.000000448 0.000000467 0.000000096 24 1 -0.000000741 0.000000799 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001329 RMS 0.000000552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000468 RMS 0.000000085 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 --- 0.00027 0.00039 0.00211 0.00247 0.00334 Eigenvalues --- 0.00371 0.00415 0.00581 0.00759 0.01176 Eigenvalues --- 0.02320 0.03662 0.04257 0.04391 0.04397 Eigenvalues --- 0.04530 0.04564 0.04627 0.04738 0.06314 Eigenvalues --- 0.06356 0.06381 0.06418 0.06492 0.06872 Eigenvalues --- 0.11889 0.11970 0.12072 0.12411 0.12597 Eigenvalues --- 0.12965 0.13762 0.13973 0.14583 0.14661 Eigenvalues --- 0.14845 0.15425 0.17867 0.17988 0.18101 Eigenvalues --- 0.18821 0.19176 0.19992 0.21229 0.28239 Eigenvalues --- 0.29068 0.31009 0.32663 0.32866 0.33099 Eigenvalues --- 0.33261 0.33756 0.33995 0.34054 0.34220 Eigenvalues --- 0.34337 0.34353 0.34736 0.34812 0.34870 Eigenvalues --- 0.34945 0.34980 0.39793 0.40415 0.41213 Eigenvalues --- 0.52020 Angle between quadratic step and forces= 82.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007224 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 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R2 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 R3 2.07023 0.00000 0.00000 0.00000 0.00000 2.07023 R4 2.65888 0.00000 0.00000 0.00000 0.00000 2.65888 R5 2.66528 0.00000 0.00000 0.00000 0.00000 2.66528 R6 3.64203 0.00000 0.00000 0.00002 0.00002 3.64206 R7 2.05499 0.00000 0.00000 0.00000 0.00000 2.05499 R8 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R9 2.06733 0.00000 0.00000 0.00000 0.00000 2.06733 R10 1.82774 0.00000 0.00000 0.00000 0.00000 1.82774 R11 2.68861 0.00000 0.00000 0.00000 0.00000 2.68861 R12 2.87199 0.00000 0.00000 0.00000 0.00000 2.87199 R13 2.88575 0.00000 0.00000 0.00000 0.00000 2.88575 R14 2.88378 0.00000 0.00000 0.00000 0.00000 2.88378 R15 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R16 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R17 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R18 2.06356 0.00000 0.00000 0.00000 0.00000 2.06356 R19 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R20 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R21 2.06429 0.00000 0.00000 0.00000 0.00000 2.06429 R22 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R23 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 A1 1.90685 0.00000 0.00000 0.00000 0.00000 1.90685 A2 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A3 1.88029 0.00000 0.00000 0.00000 0.00000 1.88029 A4 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A5 1.93454 0.00000 0.00000 0.00000 0.00000 1.93454 A6 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A7 1.96351 0.00000 0.00000 0.00000 0.00000 1.96350 A8 2.33064 0.00000 0.00000 -0.00005 -0.00005 2.33059 A9 1.81572 0.00000 0.00000 -0.00001 -0.00001 1.81571 A10 1.87478 0.00000 0.00000 0.00000 0.00000 1.87478 A11 1.93510 0.00000 0.00000 0.00000 0.00000 1.93510 A12 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A13 1.90452 0.00000 0.00000 0.00000 0.00000 1.90452 A14 1.91620 0.00000 0.00000 0.00000 0.00000 1.91619 A15 1.90175 0.00000 0.00000 0.00000 0.00000 1.90175 A16 2.83897 0.00000 0.00000 0.00001 0.00001 2.83898 A17 1.88562 0.00000 0.00000 0.00000 0.00000 1.88562 A18 1.84660 0.00000 0.00000 0.00000 0.00000 1.84660 A19 1.91676 0.00000 0.00000 0.00000 0.00000 1.91676 A20 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A21 1.93002 0.00000 0.00000 0.00000 0.00000 1.93002 A22 1.93242 0.00000 0.00000 0.00000 0.00000 1.93242 A23 1.92380 0.00000 0.00000 0.00000 0.00000 1.92380 A24 1.93348 0.00000 0.00000 0.00000 0.00000 1.93348 A25 1.91897 0.00000 0.00000 0.00000 0.00000 1.91897 A26 1.91778 0.00000 0.00000 0.00000 0.00000 1.91778 A27 1.90030 0.00000 0.00000 0.00000 0.00000 1.90030 A28 1.90088 0.00000 0.00000 0.00000 0.00000 1.90088 A29 1.89177 0.00000 0.00000 0.00000 0.00000 1.89177 A30 1.92279 0.00000 0.00000 0.00000 0.00000 1.92279 A31 1.91805 0.00000 0.00000 0.00000 0.00000 1.91805 A32 1.93893 0.00000 0.00000 0.00000 0.00000 1.93893 A33 1.89528 0.00000 0.00000 0.00000 0.00000 1.89528 A34 1.88897 0.00000 0.00000 0.00000 0.00000 1.88897 A35 1.89894 0.00000 0.00000 0.00000 0.00000 1.89894 A36 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A37 1.94032 0.00000 0.00000 0.00000 0.00000 1.94032 A38 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A39 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A40 1.89274 0.00000 0.00000 0.00000 0.00000 1.89274 A41 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 D1 -3.12270 0.00000 0.00000 0.00000 0.00000 -3.12270 D2 0.73308 0.00000 0.00000 0.00013 0.00013 0.73321 D3 -1.03731 0.00000 0.00000 0.00000 0.00000 -1.03731 D4 2.81847 0.00000 0.00000 0.00012 0.00012 2.81860 D5 1.07251 0.00000 0.00000 0.00000 0.00000 1.07251 D6 -1.35489 0.00000 0.00000 0.00012 0.00012 -1.35477 D7 -3.07076 0.00000 0.00000 0.00000 0.00000 -3.07077 D8 -0.99127 0.00000 0.00000 0.00000 0.00000 -0.99128 D9 1.12097 0.00000 0.00000 0.00000 0.00000 1.12096 D10 -0.44063 0.00000 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Job cpu time: 1 days 18 hours 31 minutes 25.6 seconds. File lengths (MBytes): RWF= 698 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 19:12:58 2015.