Entering Gaussian System, Link 0=g03 Input=..\a0009.gjf Output=..\a0009.log Initial command: l1.exe .\gxx.inp ..\a0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- Hexane (CH3(CH2)4CH3) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.89108 -1.44118 0.00015 C -1.35952 -1.42697 0.00009 C -0.76678 -0.012 0.00006 C 0.76678 0.01201 -0.00007 C 1.35952 1.42698 -0.0001 C 2.89108 1.44117 -0.00013 H -3.28317 -2.4648 0.00022 H -3.29255 -0.93141 -0.88459 H -3.29248 -0.93131 0.88486 H -0.98785 -1.97442 -0.87777 H -0.98779 -1.97441 0.87793 H -1.13885 0.53615 -0.8784 H -1.1387 0.53611 0.87861 H 1.13869 -0.53611 -0.87862 H 1.13884 -0.53614 0.87839 H 0.98781 1.97441 -0.87796 H 0.98784 1.97444 0.87775 H 3.2925 0.93118 -0.88476 H 3.29253 0.93152 0.88468 H 3.28318 2.46479 -0.00033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 estimate D2E/DX2 ! ! R2 R(1,7) 1.0961 estimate D2E/DX2 ! ! R3 R(1,8) 1.0972 estimate D2E/DX2 ! ! R4 R(1,9) 1.0972 estimate D2E/DX2 ! ! R5 R(2,3) 1.5341 estimate D2E/DX2 ! ! R6 R(2,10) 1.0993 estimate D2E/DX2 ! ! R7 R(2,11) 1.0993 estimate D2E/DX2 ! ! R8 R(3,4) 1.5338 estimate D2E/DX2 ! ! R9 R(3,12) 1.1003 estimate D2E/DX2 ! ! R10 R(3,13) 1.1003 estimate D2E/DX2 ! ! R11 R(4,5) 1.5341 estimate D2E/DX2 ! ! R12 R(4,14) 1.1003 estimate D2E/DX2 ! ! R13 R(4,15) 1.1003 estimate D2E/DX2 ! ! R14 R(5,6) 1.5316 estimate D2E/DX2 ! ! R15 R(5,16) 1.0993 estimate D2E/DX2 ! ! R16 R(5,17) 1.0993 estimate D2E/DX2 ! ! R17 R(6,18) 1.0972 estimate D2E/DX2 ! ! R18 R(6,19) 1.0972 estimate D2E/DX2 ! ! R19 R(6,20) 1.0961 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.49 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.1957 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.1957 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.6408 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.6407 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.484 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2604 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4805 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4804 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.1887 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.1885 estimate D2E/DX2 ! ! A12 A(10,2,11) 105.9835 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.6262 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.1999 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.1998 estimate D2E/DX2 ! ! A16 A(4,3,12) 109.2837 estimate D2E/DX2 ! ! A17 A(4,3,13) 109.2837 estimate D2E/DX2 ! ! A18 A(12,3,13) 105.9637 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.6264 estimate D2E/DX2 ! ! A20 A(3,4,14) 109.2836 estimate D2E/DX2 ! ! A21 A(3,4,15) 109.2836 estimate D2E/DX2 ! ! A22 A(5,4,14) 109.1995 estimate D2E/DX2 ! ! A23 A(5,4,15) 109.2001 estimate D2E/DX2 ! ! A24 A(14,4,15) 105.9636 estimate D2E/DX2 ! ! A25 A(4,5,6) 113.2602 estimate D2E/DX2 ! ! A26 A(4,5,16) 109.1885 estimate D2E/DX2 ! ! A27 A(4,5,17) 109.1887 estimate D2E/DX2 ! ! A28 A(6,5,16) 109.4807 estimate D2E/DX2 ! ! A29 A(6,5,17) 109.4805 estimate D2E/DX2 ! ! A30 A(16,5,17) 105.9834 estimate D2E/DX2 ! ! A31 A(5,6,18) 111.1956 estimate D2E/DX2 ! ! A32 A(5,6,19) 111.1958 estimate D2E/DX2 ! ! A33 A(5,6,20) 111.4901 estimate D2E/DX2 ! ! A34 A(18,6,19) 107.484 estimate D2E/DX2 ! ! A35 A(18,6,20) 107.6407 estimate D2E/DX2 ! ! A36 A(19,6,20) 107.6408 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.9968 estimate D2E/DX2 ! ! D2 D(7,1,2,10) 57.894 estimate D2E/DX2 ! ! D3 D(7,1,2,11) -57.8878 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 59.871 estimate D2E/DX2 ! ! D5 D(8,1,2,10) -62.2383 estimate D2E/DX2 ! ! D6 D(8,1,2,11) -178.0201 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -59.8647 estimate D2E/DX2 ! ! D8 D(9,1,2,10) 178.0261 estimate D2E/DX2 ! ! D9 D(9,1,2,11) 62.2443 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -179.997 estimate D2E/DX2 ! ! D11 D(1,2,3,12) -57.7195 estimate D2E/DX2 ! ! D12 D(1,2,3,13) 57.7257 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -57.7251 estimate D2E/DX2 ! ! D14 D(10,2,3,12) 64.5524 estimate D2E/DX2 ! ! D15 D(10,2,3,13) 179.9976 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 57.7313 estimate D2E/DX2 ! ! D17 D(11,2,3,12) -179.9911 estimate D2E/DX2 ! ! D18 D(11,2,3,13) -64.546 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 179.9998 estimate D2E/DX2 ! ! D20 D(2,3,4,14) 57.7691 estimate D2E/DX2 ! ! D21 D(2,3,4,15) -57.7687 estimate D2E/DX2 ! ! D22 D(12,3,4,5) 57.7686 estimate D2E/DX2 ! ! D23 D(12,3,4,14) -64.4621 estimate D2E/DX2 ! ! D24 D(12,3,4,15) -179.9998 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -57.7693 estimate D2E/DX2 ! ! D26 D(13,3,4,14) 180.0 estimate D2E/DX2 ! ! D27 D(13,3,4,15) 64.4623 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 179.9957 estimate D2E/DX2 ! ! D29 D(3,4,5,16) -57.7324 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 57.7239 estimate D2E/DX2 ! ! D31 D(14,4,5,6) -57.7271 estimate D2E/DX2 ! ! D32 D(14,4,5,16) 64.5448 estimate D2E/DX2 ! ! D33 D(14,4,5,17) -179.9989 estimate D2E/DX2 ! ! D34 D(15,4,5,6) 57.7179 estimate D2E/DX2 ! ! D35 D(15,4,5,16) 179.9898 estimate D2E/DX2 ! ! D36 D(15,4,5,17) -64.5539 estimate D2E/DX2 ! ! D37 D(4,5,6,18) 59.8577 estimate D2E/DX2 ! ! D38 D(4,5,6,19) -59.8779 estimate D2E/DX2 ! ! D39 D(4,5,6,20) 179.9898 estimate D2E/DX2 ! ! D40 D(16,5,6,18) -62.2513 estimate D2E/DX2 ! ! D41 D(16,5,6,19) 178.0131 estimate D2E/DX2 ! ! D42 D(16,5,6,20) 57.8807 estimate D2E/DX2 ! ! D43 D(17,5,6,18) -178.0331 estimate D2E/DX2 ! ! D44 D(17,5,6,19) 62.2313 estimate D2E/DX2 ! ! D45 D(17,5,6,20) -57.9011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891081 -1.441178 0.000148 2 6 0 -1.359518 -1.426972 0.000089 3 6 0 -0.766784 -0.012004 0.000062 4 6 0 0.766779 0.012011 -0.000070 5 6 0 1.359521 1.426976 -0.000103 6 6 0 2.891083 1.441169 -0.000128 7 1 0 -3.283166 -2.464804 0.000224 8 1 0 -3.292550 -0.931411 -0.884589 9 1 0 -3.292483 -0.931308 0.884855 10 1 0 -0.987854 -1.974423 -0.877773 11 1 0 -0.987789 -1.974413 0.877930 12 1 0 -1.138849 0.536145 -0.878401 13 1 0 -1.138695 0.536111 0.878611 14 1 0 1.138689 -0.536105 -0.878619 15 1 0 1.138842 -0.536141 0.878393 16 1 0 0.987810 1.974408 -0.877957 17 1 0 0.987842 1.974440 0.877746 18 1 0 3.292499 0.931177 -0.884759 19 1 0 3.292528 0.931518 0.884685 20 1 0 3.283177 2.464792 -0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531629 0.000000 3 C 2.560308 1.534102 0.000000 4 C 3.935950 2.567453 1.533751 0.000000 5 C 5.127760 3.941851 2.567457 1.534101 0.000000 6 C 6.460754 5.127752 3.935950 2.560305 1.531628 7 H 1.096148 2.185753 3.514030 4.747280 6.058093 8 H 1.097177 2.182853 2.829737 4.260348 5.290186 9 H 1.097177 2.182852 2.829688 4.260346 5.290159 10 H 2.162723 1.099309 2.161146 2.791956 4.224924 11 H 2.162722 1.099308 2.161144 2.792002 4.224955 12 H 2.784237 2.162006 1.100272 2.162776 2.794072 13 H 2.784282 2.162003 1.100271 2.162774 2.794076 14 H 4.222610 2.794067 2.162773 1.100271 2.162000 15 H 4.222640 2.794066 2.162775 1.100272 2.162008 16 H 5.242432 4.224962 2.792016 2.161144 1.099309 17 H 5.242391 4.224924 2.791953 2.161147 1.099309 18 H 6.681900 5.290093 4.260314 2.829629 2.182851 19 H 6.681999 5.290229 4.260376 2.829787 2.182852 20 H 7.306029 6.058089 4.747284 3.514028 2.185753 6 7 8 9 10 6 C 0.000000 7 H 7.306023 0.000000 8 H 6.681970 1.770388 0.000000 9 H 6.681940 1.770387 1.769444 0.000000 10 H 5.242393 2.505955 2.529731 3.083223 0.000000 11 H 5.242407 2.505915 3.083221 2.529769 1.755704 12 H 4.222651 3.791540 2.606183 3.146527 2.515105 13 H 4.222609 3.791545 3.146678 2.606176 3.067641 14 H 2.784285 4.903575 4.448840 4.785531 2.567283 15 H 2.784224 4.903579 4.785559 4.448914 3.110564 16 H 2.162724 6.222463 5.173520 5.465491 4.415486 17 H 2.162722 6.222414 5.465487 5.173451 4.751709 18 H 1.097178 7.453539 6.843398 7.068406 5.173391 19 H 1.097177 7.453659 7.068528 6.843427 5.465567 20 H 1.096148 8.210833 7.453609 7.453613 6.222398 11 12 13 14 15 11 H 0.000000 12 H 3.067641 0.000000 13 H 2.515056 1.757012 0.000000 14 H 3.110643 2.517320 3.069851 0.000000 15 H 2.567330 3.069853 2.517321 1.757012 0.000000 16 H 4.751770 2.567348 3.110668 2.515044 3.067643 17 H 4.415490 3.110556 2.567285 3.067639 2.515118 18 H 5.465381 4.448924 4.785502 2.606118 3.146421 19 H 5.173547 4.785592 4.448834 3.146773 2.606228 20 H 6.222462 4.903569 4.903602 3.791516 3.791560 16 17 18 19 20 16 H 0.000000 17 H 1.755703 0.000000 18 H 2.529816 3.083223 0.000000 19 H 3.083221 2.529686 1.769444 0.000000 20 H 2.505875 2.505999 1.770387 1.770388 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -3.223640 0.208541 0.000148 2 6 0 -1.892766 -0.549523 0.000089 3 6 0 -0.668768 0.375300 0.000062 4 6 0 0.668768 -0.375292 -0.000070 5 6 0 1.892770 0.549525 -0.000103 6 6 0 3.223637 -0.208549 -0.000128 7 1 0 -4.077380 -0.478968 0.000224 8 1 0 -3.314228 0.851061 -0.884589 9 1 0 -3.314117 0.851117 0.884855 10 1 0 -1.846892 -1.209624 -0.877773 11 1 0 -1.846831 -1.209648 0.877930 12 1 0 -0.714637 1.036205 -0.878401 13 1 0 -0.714522 1.036099 0.878611 14 1 0 0.714519 -1.036091 -0.878619 15 1 0 0.714634 -1.036199 0.878393 16 1 0 1.846847 1.209633 -0.877957 17 1 0 1.846891 1.209644 0.877746 18 1 0 3.314066 -0.851238 -0.884759 19 1 0 3.314263 -0.850958 0.884685 20 1 0 4.077383 0.478952 -0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5855073 1.1253258 1.0868400 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -6.091796409877 0.394085145995 0.000279115076 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -6.091796409877 0.394085145995 0.000279115076 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -6.091796409877 0.394085145995 0.000279115076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -6.091796409877 0.394085145995 0.000279115076 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.576809399810 -1.038448598945 0.000169082559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.576809399810 -1.038448598945 0.000169082559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.576809399810 -1.038448598945 0.000169082559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.576809399810 -1.038448598945 0.000169082559 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.263789161690 0.709213863573 0.000117294236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.263789161690 0.709213863573 0.000117294236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.263789161690 0.709213863573 0.000117294236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.263789161690 0.709213863573 0.000117294236 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.263788340853 -0.709198209903 -0.000131952515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.263788340853 -0.709198209903 -0.000131952515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.263788340853 -0.709198209903 -0.000131952515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.263788340853 -0.709198209903 -0.000131952515 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.576816786759 1.038452155712 -0.000194376783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.576816786759 1.038452155712 -0.000194376783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.576816786759 1.038452155712 -0.000194376783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.576816786759 1.038452155712 -0.000194376783 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 6.091791297887 -0.394100379714 -0.000242643601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 6.091791297887 -0.394100379714 -0.000242643601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 6.091791297887 -0.394100379714 -0.000242643601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 6.091791297887 -0.394100379714 -0.000242643601 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -7.705131688650 -0.905118530274 0.000422864672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -7.705131688650 -0.905118530274 0.000422864672 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -6.262982549478 1.608272759797 -1.671630534930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -6.262982549478 1.608272759797 -1.671630534930 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.262774378968 1.608378764964 1.672134125862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.262774378968 1.608378764964 1.672134125862 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.490120838310 -2.285857313544 -1.658750894210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.490120838310 -2.285857313544 -1.658750894210 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.490004623136 -2.285903050866 1.659048135155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.490004623136 -2.285903050866 1.659048135155 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.350467951472 1.958144464824 -1.659938082453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.350467951472 1.958144464824 -1.659938082453 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.350250131808 1.957943682550 1.660333767660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.350250131808 1.957943682550 1.660333767660 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.350245571585 -1.957927960289 -1.660348867605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.350245571585 -1.957927960289 -1.660348867605 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 1.350461773020 -1.958131971114 1.659922081411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 1.350461773020 -1.958131971114 1.659922081411 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.490035278972 2.285875603309 -1.659098377676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 3.490035278972 2.285875603309 -1.659098377676 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 3.490117567261 2.285896525294 1.658698962142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 3.490117567261 2.285896525294 1.658698962142 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 6.262676264774 -1.608607555756 -1.671952675184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 6.262676264774 -1.608607555756 -1.671952675184 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 6.263049006594 -1.608078123307 1.671811422413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 6.263049006594 -1.608078123307 1.671811422413 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 7.705137974875 0.905088844109 -0.000631041092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 7.705137974875 0.905088844109 -0.000631041092 0.1612777588D+00 0.1000000000D+01 There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -237.085508867 A.U. after 12 cycles Convg = 0.2051D-08 -V/T = 2.0105 S**2 = 0.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17586 -10.17586 -10.17362 -10.17341 -10.16989 Alpha occ. eigenvalues -- -10.16989 -0.79896 -0.76133 -0.70305 -0.63361 Alpha occ. eigenvalues -- -0.57766 -0.57017 -0.47323 -0.44034 -0.42898 Alpha occ. eigenvalues -- -0.41546 -0.39480 -0.37574 -0.37362 -0.35092 Alpha occ. eigenvalues -- -0.33674 -0.32371 -0.32022 -0.31664 -0.30426 Alpha virt. eigenvalues -- 0.09278 0.10461 0.12310 0.13237 0.13693 Alpha virt. eigenvalues -- 0.16283 0.16857 0.16942 0.18628 0.19183 Alpha virt. eigenvalues -- 0.19443 0.20008 0.20564 0.20678 0.22963 Alpha virt. eigenvalues -- 0.24342 0.26538 0.28160 0.29366 0.49405 Alpha virt. eigenvalues -- 0.49776 0.51192 0.55114 0.56046 0.57733 Alpha virt. eigenvalues -- 0.58638 0.60592 0.62933 0.65317 0.69037 Alpha virt. eigenvalues -- 0.69308 0.72673 0.76969 0.79511 0.82022 Alpha virt. eigenvalues -- 0.82099 0.84918 0.88255 0.88648 0.90532 Alpha virt. eigenvalues -- 0.90602 0.92595 0.93674 0.94194 0.95392 Alpha virt. eigenvalues -- 0.95582 0.96374 0.96973 0.99192 1.00648 Alpha virt. eigenvalues -- 1.01890 1.15023 1.29645 1.40640 1.40681 Alpha virt. eigenvalues -- 1.45705 1.46012 1.52512 1.55173 1.64070 Alpha virt. eigenvalues -- 1.75888 1.82608 1.87306 1.87582 1.90088 Alpha virt. eigenvalues -- 1.93855 1.94750 1.95473 2.00336 2.02088 Alpha virt. eigenvalues -- 2.03156 2.07221 2.10573 2.22877 2.23371 Alpha virt. eigenvalues -- 2.25569 2.32647 2.33625 2.33908 2.42623 Alpha virt. eigenvalues -- 2.42916 2.45132 2.56731 2.60698 2.63361 Alpha virt. eigenvalues -- 2.77690 2.82297 4.11713 4.18841 4.28540 Alpha virt. eigenvalues -- 4.36634 4.44786 4.56180 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17586 -10.17586 -10.17362 -10.17341 -10.16989 1 1 C 1S 0.01245 0.01239 -0.00171 0.00123 0.70873 2 2S 0.00045 0.00041 -0.00029 0.00003 0.03570 3 2PX -0.00004 -0.00004 -0.00010 0.00005 0.00002 4 2PY 0.00006 0.00007 -0.00004 0.00000 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00309 0.00347 0.00069 0.00064 -0.01250 7 3PX 0.00130 0.00144 0.00037 0.00051 -0.00087 8 3PY -0.00059 -0.00089 0.00028 -0.00008 0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00035 -0.00034 -0.00001 0.00002 -0.00655 11 4YY -0.00029 -0.00027 -0.00004 -0.00007 -0.00649 12 4ZZ -0.00016 -0.00018 -0.00008 0.00002 -0.00647 13 4XY 0.00013 0.00011 0.00000 -0.00003 0.00006 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70169 0.70106 -0.03247 0.03084 -0.01278 17 2S 0.03553 0.03528 -0.00188 0.00176 -0.00081 18 2PX 0.00000 -0.00007 -0.00009 -0.00005 0.00012 19 2PY -0.00001 0.00002 -0.00006 0.00011 -0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01479 -0.01355 0.00385 -0.00462 0.00332 22 3PX -0.00078 0.00044 0.00147 -0.00132 -0.00154 23 3PY -0.00083 -0.00088 0.00061 -0.00151 0.00072 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00636 -0.00637 0.00006 -0.00012 -0.00011 26 4YY -0.00626 -0.00635 0.00008 -0.00009 -0.00005 27 4ZZ -0.00618 -0.00624 0.00018 -0.00023 0.00005 28 4XY -0.00006 0.00000 -0.00012 0.00011 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.03070 0.03228 0.70140 -0.70159 0.00071 32 2S 0.00132 0.00134 0.03525 -0.03576 0.00009 33 2PX 0.00013 0.00000 -0.00007 -0.00007 0.00012 34 2PY 0.00014 0.00007 0.00010 0.00009 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00368 0.00307 -0.01078 0.01877 -0.00114 37 3PX -0.00157 -0.00134 0.00144 0.00177 -0.00125 38 3PY -0.00172 -0.00076 -0.00012 -0.00201 0.00060 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 -0.00053 -0.00657 0.00615 -0.00005 41 4YY -0.00044 -0.00050 -0.00645 0.00612 0.00001 42 4ZZ -0.00033 -0.00041 -0.00629 0.00612 0.00000 43 4XY -0.00010 -0.00010 0.00011 0.00009 0.00006 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.03068 0.03230 0.70133 0.70167 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0.00004 0.00011 0.00368 116 2S 0.00051 0.00270 0.00001 0.00003 0.00083 117 20 H 1S 0.00022 -0.00083 0.00401 0.00000 0.00000 118 2S 0.00016 -0.00238 0.00084 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21205 92 2S 0.11026 0.14673 93 8 H 1S -0.00043 -0.00645 0.21180 94 2S -0.00650 -0.01806 0.11011 0.14807 95 9 H 1S -0.00043 -0.00645 -0.00043 -0.00665 0.21180 96 2S -0.00650 -0.01806 -0.00665 -0.01918 0.11011 97 10 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 98 2S -0.00046 -0.00182 -0.00058 -0.00333 0.00037 99 11 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 100 2S -0.00046 -0.00182 0.00037 0.00449 -0.00058 101 12 H 1S 0.00000 0.00001 0.00000 0.00039 0.00000 102 2S 0.00000 -0.00004 0.00037 0.00413 -0.00001 103 13 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 104 2S 0.00000 -0.00004 -0.00001 -0.00036 0.00037 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.14807 97 10 H 1S 0.00042 0.21501 98 2S 0.00449 0.11644 0.16551 99 11 H 1S -0.00060 -0.00049 -0.00783 0.21501 100 2S -0.00333 -0.00783 -0.02413 0.11644 0.16551 101 12 H 1S -0.00002 -0.00001 -0.00070 0.00000 0.00044 102 2S -0.00036 -0.00068 -0.00412 0.00043 0.00514 103 13 H 1S 0.00039 0.00000 0.00044 -0.00001 -0.00070 104 2S 0.00413 0.00043 0.00514 -0.00068 -0.00413 105 14 H 1S 0.00000 0.00000 0.00041 0.00000 -0.00002 106 2S 0.00001 0.00039 0.00435 -0.00002 -0.00042 107 15 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00041 108 2S 0.00000 -0.00002 -0.00042 0.00039 0.00435 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00001 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00001 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21498 102 2S 0.11718 0.16980 103 13 H 1S -0.00049 -0.00794 0.21498 104 2S -0.00794 -0.02461 0.11718 0.16980 105 14 H 1S -0.00001 -0.00068 0.00000 0.00043 0.21498 106 2S -0.00068 -0.00406 0.00043 0.00511 0.11718 107 15 H 1S 0.00000 0.00043 -0.00001 -0.00068 -0.00049 108 2S 0.00043 0.00511 -0.00068 -0.00406 -0.00794 109 16 H 1S 0.00000 0.00039 0.00000 -0.00002 -0.00001 110 2S 0.00041 0.00435 -0.00002 -0.00042 -0.00070 111 17 H 1S 0.00000 -0.00002 0.00000 0.00039 0.00000 112 2S -0.00002 -0.00042 0.00041 0.00435 0.00044 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00001 0.00039 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00001 0.00000 0.00000 -0.00002 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 2S 0.16980 107 15 H 1S -0.00794 0.21498 108 2S -0.02461 0.11718 0.16980 109 16 H 1S -0.00068 0.00000 0.00043 0.21501 110 2S -0.00413 0.00044 0.00514 0.11644 0.16551 111 17 H 1S 0.00043 -0.00001 -0.00068 -0.00049 -0.00783 112 2S 0.00514 -0.00070 -0.00412 -0.00783 -0.02413 113 18 H 1S 0.00037 0.00000 -0.00001 -0.00001 -0.00058 114 2S 0.00413 -0.00002 -0.00036 -0.00060 -0.00333 115 19 H 1S -0.00001 0.00000 0.00037 0.00000 0.00037 116 2S -0.00036 0.00039 0.00412 0.00042 0.00449 117 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00046 118 2S -0.00004 0.00001 -0.00004 -0.00043 -0.00182 111 112 113 114 115 111 17 H 1S 0.21501 112 2S 0.11644 0.16551 113 18 H 1S 0.00000 0.00037 0.21180 114 2S 0.00042 0.00449 0.11011 0.14807 115 19 H 1S -0.00001 -0.00058 -0.00043 -0.00665 0.21180 116 2S -0.00060 -0.00333 -0.00665 -0.01918 0.11011 117 20 H 1S -0.00001 -0.00046 -0.00043 -0.00650 -0.00043 118 2S -0.00043 -0.00182 -0.00645 -0.01806 -0.00645 116 117 118 116 2S 0.14807 117 20 H 1S -0.00650 0.21205 118 2S -0.01806 0.11026 0.14673 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67722 3 2PX 0.69978 4 2PY 0.70685 5 2PZ 0.71298 6 3S 0.63462 7 3PX 0.30351 8 3PY 0.33286 9 3PZ 0.35396 10 4XX 0.00026 11 4YY -0.00104 12 4ZZ 0.00482 13 4XY 0.00969 14 4XZ 0.00206 15 4YZ 0.01174 16 2 C 1S 1.99210 17 2S 0.68024 18 2PX 0.68770 19 2PY 0.69634 20 2PZ 0.71484 21 3S 0.59240 22 3PX 0.24042 23 3PY 0.28865 24 3PZ 0.32870 25 4XX -0.00346 26 4YY -0.00288 27 4ZZ 0.00497 28 4XY 0.00891 29 4XZ 0.00329 30 4YZ 0.01448 31 3 C 1S 1.99213 32 2S 0.68100 33 2PX 0.69260 34 2PY 0.69402 35 2PZ 0.71252 36 3S 0.59370 37 3PX 0.23923 38 3PY 0.28607 39 3PZ 0.32912 40 4XX -0.00334 41 4YY -0.00313 42 4ZZ 0.00486 43 4XY 0.00868 44 4XZ 0.00330 45 4YZ 0.01459 46 4 C 1S 1.99213 47 2S 0.68100 48 2PX 0.69260 49 2PY 0.69402 50 2PZ 0.71251 51 3S 0.59370 52 3PX 0.23923 53 3PY 0.28607 54 3PZ 0.32912 55 4XX -0.00334 56 4YY -0.00313 57 4ZZ 0.00486 58 4XY 0.00868 59 4XZ 0.00330 60 4YZ 0.01459 61 5 C 1S 1.99210 62 2S 0.68024 63 2PX 0.68770 64 2PY 0.69634 65 2PZ 0.71484 66 3S 0.59240 67 3PX 0.24042 68 3PY 0.28864 69 3PZ 0.32870 70 4XX -0.00346 71 4YY -0.00288 72 4ZZ 0.00497 73 4XY 0.00891 74 4XZ 0.00329 75 4YZ 0.01448 76 6 C 1S 1.99188 77 2S 0.67722 78 2PX 0.69978 79 2PY 0.70685 80 2PZ 0.71298 81 3S 0.63462 82 3PX 0.30351 83 3PY 0.33286 84 3PZ 0.35396 85 4XX 0.00026 86 4YY -0.00104 87 4ZZ 0.00482 88 4XY 0.00968 89 4XZ 0.00206 90 4YZ 0.01174 91 7 H 1S 0.52712 92 2S 0.33198 93 8 H 1S 0.52693 94 2S 0.33228 95 9 H 1S 0.52693 96 2S 0.33228 97 10 H 1S 0.53136 98 2S 0.33905 99 11 H 1S 0.53136 100 2S 0.33905 101 12 H 1S 0.53119 102 2S 0.34301 103 13 H 1S 0.53119 104 2S 0.34301 105 14 H 1S 0.53119 106 2S 0.34301 107 15 H 1S 0.53119 108 2S 0.34302 109 16 H 1S 0.53136 110 2S 0.33905 111 17 H 1S 0.53136 112 2S 0.33905 113 18 H 1S 0.52693 114 2S 0.33229 115 19 H 1S 0.52693 116 2S 0.33228 117 20 H 1S 0.52712 118 2S 0.33198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065491 0.370927 -0.042025 0.003558 -0.000118 0.000001 2 C 0.370927 4.953428 0.386290 -0.035449 0.003408 -0.000118 3 C -0.042025 0.386290 4.976712 0.383335 -0.035449 0.003558 4 C 0.003558 -0.035449 0.383335 4.976712 0.386290 -0.042026 5 C -0.000118 0.003408 -0.035449 0.386290 4.953428 0.370927 6 C 0.000001 -0.000118 0.003558 -0.042026 0.370927 5.065490 7 H 0.371427 -0.027190 0.004078 -0.000129 0.000001 0.000000 8 H 0.377435 -0.034742 -0.004501 0.000031 0.000001 0.000000 9 H 0.377435 -0.034743 -0.004502 0.000031 0.000001 0.000000 10 H -0.038604 0.376506 -0.040302 -0.003555 0.000023 0.000001 11 H -0.038605 0.376505 -0.040300 -0.003554 0.000023 0.000001 12 H -0.002901 -0.040539 0.372281 -0.039464 -0.003549 0.000034 13 H -0.002901 -0.040536 0.372280 -0.039464 -0.003550 0.000034 14 H 0.000034 -0.003550 -0.039464 0.372279 -0.040535 -0.002902 15 H 0.000034 -0.003550 -0.039464 0.372282 -0.040540 -0.002900 16 H 0.000001 0.000023 -0.003554 -0.040299 0.376505 -0.038605 17 H 0.000001 0.000023 -0.003555 -0.040303 0.376506 -0.038604 18 H 0.000000 0.000001 0.000031 -0.004502 -0.034744 0.377435 19 H 0.000000 0.000001 0.000031 -0.004500 -0.034740 0.377435 20 H 0.000000 0.000001 -0.000129 0.004078 -0.027190 0.371427 7 8 9 10 11 12 1 C 0.371427 0.377435 0.377435 -0.038604 -0.038605 -0.002901 2 C -0.027190 -0.034742 -0.034743 0.376506 0.376505 -0.040539 3 C 0.004078 -0.004501 -0.004502 -0.040302 -0.040300 0.372281 4 C -0.000129 0.000031 0.000031 -0.003555 -0.003554 -0.039464 5 C 0.000001 0.000001 0.000001 0.000023 0.000023 -0.003549 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000034 7 H 0.579306 -0.031444 -0.031445 -0.002715 -0.002716 -0.000034 8 H -0.031444 0.580085 -0.032915 -0.004516 0.005275 0.004888 9 H -0.031445 -0.032915 0.580086 0.005275 -0.004515 -0.000394 10 H -0.002715 -0.004516 0.005275 0.613391 -0.040279 -0.005514 11 H -0.002716 0.005275 -0.004515 -0.040279 0.613391 0.006004 12 H -0.000034 0.004888 -0.000394 -0.005514 0.006004 0.619131 13 H -0.000034 -0.000394 0.004888 0.006004 -0.005515 -0.040978 14 H 0.000002 0.000003 0.000006 0.005144 -0.000457 -0.005424 15 H 0.000002 0.000006 0.000003 -0.000457 0.005143 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005143 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000457 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002901 0.000034 0.000034 0.000001 0.000001 0.000000 2 C -0.040536 -0.003550 -0.003550 0.000023 0.000023 0.000001 3 C 0.372280 -0.039464 -0.039464 -0.003554 -0.003555 0.000031 4 C -0.039464 0.372279 0.372282 -0.040299 -0.040303 -0.004502 5 C -0.003550 -0.040535 -0.040540 0.376505 0.376506 -0.034744 6 C 0.000034 -0.002902 -0.002900 -0.038605 -0.038604 0.377435 7 H -0.000034 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000394 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004888 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006004 0.005144 -0.000457 0.000005 0.000006 -0.000001 11 H -0.005515 -0.000457 0.005143 0.000006 0.000005 0.000000 12 H -0.040978 -0.005424 0.005963 0.005143 -0.000457 0.000003 13 H 0.619130 0.005963 -0.005424 -0.000457 0.005144 0.000006 14 H 0.005963 0.619130 -0.040978 -0.005515 0.006004 0.004889 15 H -0.005424 -0.040978 0.619131 0.006004 -0.005513 -0.000394 16 H -0.000457 -0.005515 0.006004 0.613390 -0.040279 -0.004514 17 H 0.005144 0.006004 -0.005513 -0.040279 0.613391 0.005275 18 H 0.000006 0.004889 -0.000394 -0.004514 0.005275 0.580087 19 H 0.000003 -0.000394 0.004887 0.005275 -0.004517 -0.032915 20 H 0.000002 -0.000034 -0.000034 -0.002717 -0.002714 -0.031445 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000031 -0.000129 4 C -0.004500 0.004078 5 C -0.034740 -0.027190 6 C 0.377435 0.371427 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000394 -0.000034 15 H 0.004887 -0.000034 16 H 0.005275 -0.002717 17 H -0.004517 -0.002714 18 H -0.032915 -0.031445 19 H 0.580084 -0.031444 20 H -0.031444 0.579306 Mulliken atomic charges: 1 1 C -0.441191 2 C -0.246697 3 C -0.245350 4 C -0.245350 5 C -0.246697 6 C -0.441190 7 H 0.140890 8 H 0.140789 9 H 0.140789 10 H 0.129587 11 H 0.129587 12 H 0.125797 13 H 0.125798 14 H 0.125798 15 H 0.125797 16 H 0.129587 17 H 0.129587 18 H 0.140788 19 H 0.140790 20 H 0.140890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018722 2 C 0.012477 3 C 0.006245 4 C 0.006245 5 C 0.012477 6 C -0.018722 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1144.7737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3882 YY= -41.7175 ZZ= -40.7698 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7630 YY= -0.0923 ZZ= 0.8554 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5487 YYYY= -139.5200 ZZZZ= -83.9356 XXXY= 14.2144 XXXZ= 0.0297 YYYX= 0.8198 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6132 XXZZ= -240.5093 YYZZ= -34.0301 XXYZ= -0.0019 YYXZ= 0.0094 ZZXY= -2.1270 N-N= 2.431671315284D+02 E-N=-1.033257290206D+03 KE= 2.346262484361D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17586 15.88555 2 (A)--O -10.17586 15.88462 3 (A)--O -10.17362 15.88270 4 (A)--O -10.17341 15.88825 5 (A)--O -10.16989 15.88286 6 (A)--O -10.16989 15.88263 7 (A)--O -0.79896 1.30691 8 (A)--O -0.76133 1.33436 9 (A)--O -0.70305 1.36721 10 (A)--O -0.63361 1.39429 11 (A)--O -0.57766 1.34461 12 (A)--O -0.57017 1.15356 13 (A)--O -0.47323 0.83079 14 (A)--O -0.44034 0.89608 15 (A)--O -0.42898 1.02713 16 (A)--O -0.41546 1.02749 17 (A)--O -0.39480 0.98636 18 (A)--O -0.37574 1.23408 19 (A)--O -0.37362 1.11703 20 (A)--O -0.35092 1.06478 21 (A)--O -0.33674 1.17134 22 (A)--O -0.32371 1.07764 23 (A)--O -0.32022 1.19899 24 (A)--O -0.31664 1.02453 25 (A)--O -0.30426 1.44933 26 (A)--V 0.09278 0.85399 27 (A)--V 0.10461 0.94376 28 (A)--V 0.12310 0.83757 29 (A)--V 0.13237 0.89690 30 (A)--V 0.13693 1.06818 31 (A)--V 0.16283 0.91231 32 (A)--V 0.16857 0.93193 33 (A)--V 0.16942 1.17668 34 (A)--V 0.18628 1.17057 35 (A)--V 0.19183 0.90469 36 (A)--V 0.19443 1.08469 37 (A)--V 0.20008 0.96666 38 (A)--V 0.20564 0.97937 39 (A)--V 0.20678 0.94851 40 (A)--V 0.22963 1.38511 41 (A)--V 0.24342 1.17586 42 (A)--V 0.26538 1.65964 43 (A)--V 0.28160 1.54922 44 (A)--V 0.29366 1.65786 45 (A)--V 0.49405 1.72681 46 (A)--V 0.49776 1.64795 47 (A)--V 0.51192 1.80492 48 (A)--V 0.55114 1.58226 49 (A)--V 0.56046 1.60771 50 (A)--V 0.57733 1.66301 51 (A)--V 0.58638 2.00548 52 (A)--V 0.60592 2.20317 53 (A)--V 0.62933 2.49097 54 (A)--V 0.65317 1.91615 55 (A)--V 0.69037 2.69996 56 (A)--V 0.69308 2.56786 57 (A)--V 0.72673 2.32179 58 (A)--V 0.76969 2.42038 59 (A)--V 0.79511 2.48562 60 (A)--V 0.82022 2.31390 61 (A)--V 0.82099 2.83307 62 (A)--V 0.84918 2.58565 63 (A)--V 0.88255 2.64383 64 (A)--V 0.88648 2.57892 65 (A)--V 0.90532 2.49368 66 (A)--V 0.90602 2.60211 67 (A)--V 0.92595 2.53388 68 (A)--V 0.93674 2.46226 69 (A)--V 0.94194 2.77135 70 (A)--V 0.95392 2.48754 71 (A)--V 0.95582 2.22733 72 (A)--V 0.96374 2.54500 73 (A)--V 0.96973 2.69463 74 (A)--V 0.99192 2.72738 75 (A)--V 1.00648 1.99792 76 (A)--V 1.01890 2.26334 77 (A)--V 1.15023 2.20216 78 (A)--V 1.29645 2.36959 79 (A)--V 1.40640 2.33794 80 (A)--V 1.40681 2.53699 81 (A)--V 1.45705 2.59454 82 (A)--V 1.46012 2.41530 83 (A)--V 1.52512 2.69539 84 (A)--V 1.55173 2.51381 85 (A)--V 1.64070 2.83726 86 (A)--V 1.75888 2.86231 87 (A)--V 1.82608 3.09275 88 (A)--V 1.87306 2.91389 89 (A)--V 1.87582 3.01744 90 (A)--V 1.90088 3.36332 91 (A)--V 1.93855 3.27283 92 (A)--V 1.94750 3.13313 93 (A)--V 1.95473 3.35760 94 (A)--V 2.00336 3.36335 95 (A)--V 2.02088 3.24197 96 (A)--V 2.03156 3.40540 97 (A)--V 2.07221 3.37693 98 (A)--V 2.10573 3.35260 99 (A)--V 2.22877 3.59804 100 (A)--V 2.23371 3.56468 101 (A)--V 2.25569 3.62126 102 (A)--V 2.32647 3.68477 103 (A)--V 2.33625 3.67691 104 (A)--V 2.33908 3.67932 105 (A)--V 2.42623 3.77391 106 (A)--V 2.42916 3.77762 107 (A)--V 2.45132 3.82695 108 (A)--V 2.56731 4.14710 109 (A)--V 2.60698 4.20025 110 (A)--V 2.63361 4.22041 111 (A)--V 2.77690 4.32780 112 (A)--V 2.82297 4.35703 113 (A)--V 4.11713 10.17726 114 (A)--V 4.18841 10.24695 115 (A)--V 4.28540 10.31274 116 (A)--V 4.36634 10.34027 117 (A)--V 4.44786 10.34310 118 (A)--V 4.56180 10.45366 Total kinetic energy from orbitals= 2.346262484361D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341361 -0.000055940 0.000000321 2 6 0.000268793 0.000108999 0.000000077 3 6 0.000034603 -0.000068990 -0.000000220 4 6 -0.000034572 0.000068592 0.000000240 5 6 -0.000269594 -0.000108763 0.000000419 6 6 0.000341704 0.000056058 -0.000000666 7 1 0.000048276 0.000004691 -0.000000260 8 1 0.000038132 0.000003219 0.000056888 9 1 0.000038243 0.000002928 -0.000056871 10 1 -0.000031986 -0.000055971 -0.000057792 11 1 -0.000031636 -0.000056019 0.000057775 12 1 -0.000062959 0.000070246 -0.000046026 13 1 -0.000063404 0.000070492 0.000045893 14 1 0.000063378 -0.000070636 -0.000045789 15 1 0.000063001 -0.000069896 0.000046024 16 1 0.000031875 0.000055549 -0.000057997 17 1 0.000032122 0.000056176 0.000057586 18 1 -0.000038223 -0.000002479 0.000056697 19 1 -0.000038122 -0.000003620 -0.000057026 20 1 -0.000048271 -0.000004634 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341704 RMS 0.000092889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217973 RMS 0.000047038 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00315 0.00315 0.00319 0.00348 0.00348 Eigenvalues --- 0.03384 0.03384 0.03428 0.03428 0.04765 Eigenvalues --- 0.04765 0.04782 0.04782 0.05436 0.05436 Eigenvalues --- 0.05478 0.05478 0.08441 0.08441 0.08494 Eigenvalues --- 0.08495 0.12286 0.12286 0.12326 0.12326 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21898 0.21898 0.21906 0.21906 Eigenvalues --- 0.29048 0.29048 0.29080 0.29274 0.29274 Eigenvalues --- 0.33652 0.33652 0.33652 0.33652 0.33759 Eigenvalues --- 0.33759 0.33759 0.33759 0.33996 0.33996 Eigenvalues --- 0.33996 0.33996 0.34112 0.341121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03206339D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041162 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89436 0.00022 0.00000 0.00074 0.00074 2.89510 R2 2.07142 -0.00002 0.00000 -0.00006 -0.00006 2.07136 R3 2.07336 -0.00006 0.00000 -0.00017 -0.00017 2.07319 R4 2.07336 -0.00006 0.00000 -0.00017 -0.00017 2.07319 R5 2.89903 0.00005 0.00000 0.00017 0.00017 2.89920 R6 2.07739 0.00006 0.00000 0.00019 0.00019 2.07758 R7 2.07739 0.00006 0.00000 0.00019 0.00019 2.07758 R8 2.89837 0.00010 0.00000 0.00036 0.00036 2.89873 R9 2.07921 0.00009 0.00000 0.00028 0.00028 2.07949 R10 2.07921 0.00009 0.00000 0.00028 0.00028 2.07949 R11 2.89903 0.00005 0.00000 0.00017 0.00017 2.89920 R12 2.07921 0.00009 0.00000 0.00028 0.00028 2.07949 R13 2.07921 0.00009 0.00000 0.00028 0.00028 2.07949 R14 2.89436 0.00022 0.00000 0.00074 0.00074 2.89510 R15 2.07739 0.00006 0.00000 0.00019 0.00019 2.07758 R16 2.07739 0.00006 0.00000 0.00019 0.00019 2.07758 R17 2.07337 -0.00006 0.00000 -0.00017 -0.00017 2.07319 R18 2.07336 -0.00006 0.00000 -0.00017 -0.00017 2.07319 R19 2.07142 -0.00002 0.00000 -0.00006 -0.00006 2.07136 A1 1.94587 -0.00005 0.00000 -0.00021 -0.00021 1.94566 A2 1.94073 -0.00002 0.00000 -0.00014 -0.00014 1.94060 A3 1.94073 -0.00002 0.00000 -0.00014 -0.00014 1.94059 A4 1.87869 0.00004 0.00000 0.00032 0.00032 1.87901 A5 1.87868 0.00004 0.00000 0.00033 0.00033 1.87901 A6 1.87595 0.00000 0.00000 -0.00014 -0.00014 1.87581 A7 1.97677 0.00004 0.00000 0.00019 0.00019 1.97696 A8 1.91080 -0.00005 0.00000 -0.00049 -0.00049 1.91031 A9 1.91079 -0.00005 0.00000 -0.00049 -0.00049 1.91031 A10 1.90570 0.00002 0.00000 0.00034 0.00034 1.90605 A11 1.90570 0.00002 0.00000 0.00035 0.00035 1.90605 A12 1.84976 0.00001 0.00000 0.00009 0.00009 1.84985 A13 1.98315 -0.00003 0.00000 -0.00002 -0.00002 1.98313 A14 1.90590 0.00001 0.00000 0.00002 0.00002 1.90592 A15 1.90590 0.00001 0.00000 0.00002 0.00002 1.90592 A16 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A17 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A18 1.84942 -0.00003 0.00000 -0.00048 -0.00048 1.84893 A19 1.98316 -0.00003 0.00000 -0.00002 -0.00002 1.98314 A20 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A21 1.90736 0.00002 0.00000 0.00021 0.00021 1.90757 A22 1.90589 0.00001 0.00000 0.00003 0.00003 1.90592 A23 1.90590 0.00001 0.00000 0.00002 0.00002 1.90592 A24 1.84941 -0.00003 0.00000 -0.00048 -0.00048 1.84893 A25 1.97676 0.00004 0.00000 0.00019 0.00019 1.97696 A26 1.90570 0.00002 0.00000 0.00035 0.00035 1.90605 A27 1.90570 0.00002 0.00000 0.00034 0.00034 1.90605 A28 1.91080 -0.00005 0.00000 -0.00049 -0.00049 1.91031 A29 1.91079 -0.00005 0.00000 -0.00049 -0.00049 1.91031 A30 1.84976 0.00001 0.00000 0.00009 0.00009 1.84985 A31 1.94073 -0.00002 0.00000 -0.00014 -0.00014 1.94059 A32 1.94073 -0.00002 0.00000 -0.00014 -0.00014 1.94060 A33 1.94587 -0.00005 0.00000 -0.00021 -0.00021 1.94566 A34 1.87595 0.00000 0.00000 -0.00014 -0.00014 1.87581 A35 1.87868 0.00004 0.00000 0.00033 0.00033 1.87901 A36 1.87869 0.00004 0.00000 0.00032 0.00032 1.87901 D1 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D2 1.01044 -0.00002 0.00000 -0.00025 -0.00025 1.01019 D3 -1.01033 0.00002 0.00000 0.00019 0.00019 -1.01014 D4 1.04495 -0.00001 0.00000 -0.00021 -0.00021 1.04474 D5 -1.08626 -0.00003 0.00000 -0.00043 -0.00043 -1.08669 D6 -3.10704 0.00001 0.00000 0.00001 0.00001 -3.10702 D7 -1.04484 0.00001 0.00000 0.00014 0.00014 -1.04469 D8 3.10714 -0.00001 0.00000 -0.00007 -0.00007 3.10707 D9 1.08637 0.00003 0.00000 0.00037 0.00037 1.08674 D10 -3.14154 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D11 -1.00739 0.00001 0.00000 0.00023 0.00023 -1.00716 D12 1.00750 -0.00001 0.00000 -0.00032 -0.00032 1.00719 D13 -1.00749 -0.00002 0.00000 -0.00029 -0.00029 -1.00778 D14 1.12665 -0.00001 0.00000 -0.00001 -0.00001 1.12664 D15 3.14155 -0.00003 0.00000 -0.00056 -0.00056 3.14099 D16 1.00760 0.00002 0.00000 0.00020 0.00020 1.00780 D17 -3.14144 0.00003 0.00000 0.00047 0.00047 -3.14097 D18 -1.12654 0.00000 0.00000 -0.00007 -0.00007 -1.12661 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.00826 -0.00001 0.00000 -0.00018 -0.00018 1.00808 D21 -1.00825 0.00001 0.00000 0.00017 0.00017 -1.00809 D22 1.00825 -0.00001 0.00000 -0.00017 -0.00017 1.00808 D23 -1.12508 -0.00001 0.00000 -0.00035 -0.00035 -1.12543 D24 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D25 -1.00826 0.00001 0.00000 0.00017 0.00017 -1.00809 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 1.12508 0.00001 0.00000 0.00034 0.00034 1.12542 D28 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D29 -1.00762 -0.00002 0.00000 -0.00019 -0.00019 -1.00781 D30 1.00747 0.00002 0.00000 0.00030 0.00030 1.00777 D31 -1.00753 0.00001 0.00000 0.00033 0.00033 -1.00720 D32 1.12652 0.00000 0.00000 0.00009 0.00009 1.12661 D33 -3.14157 0.00003 0.00000 0.00057 0.00058 -3.14100 D34 1.00737 -0.00001 0.00000 -0.00022 -0.00022 1.00715 D35 3.14141 -0.00003 0.00000 -0.00046 -0.00046 3.14095 D36 -1.12668 0.00001 0.00000 0.00003 0.00003 -1.12665 D37 1.04471 -0.00001 0.00000 -0.00006 -0.00006 1.04465 D38 -1.04507 0.00001 0.00000 0.00029 0.00029 -1.04477 D39 3.14141 0.00000 0.00000 0.00012 0.00012 3.14153 D40 -1.08649 -0.00003 0.00000 -0.00028 -0.00028 -1.08678 D41 3.10691 -0.00001 0.00000 0.00007 0.00007 3.10698 D42 1.01021 -0.00002 0.00000 -0.00011 -0.00011 1.01010 D43 -3.10726 0.00001 0.00000 0.00016 0.00016 -3.10711 D44 1.08614 0.00003 0.00000 0.00051 0.00051 1.08665 D45 -1.01056 0.00002 0.00000 0.00034 0.00034 -1.01023 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.160070D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0002 ! ! R2 R(1,7) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0993 -DE/DX = 0.0001 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0001 ! ! R9 R(3,12) 1.1003 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1003 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1003 -DE/DX = 0.0001 ! ! R13 R(4,15) 1.1003 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.5316 -DE/DX = 0.0002 ! ! R15 R(5,16) 1.0993 -DE/DX = 0.0001 ! ! R16 R(5,17) 1.0993 -DE/DX = 0.0001 ! ! R17 R(6,18) 1.0972 -DE/DX = -0.0001 ! ! R18 R(6,19) 1.0972 -DE/DX = -0.0001 ! ! R19 R(6,20) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.49 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1957 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.1957 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.6408 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.6407 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.484 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2604 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4805 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4804 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1887 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1885 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9835 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6262 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.1999 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.1998 -DE/DX = 0.0 ! ! A16 A(4,3,12) 109.2837 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.2837 -DE/DX = 0.0 ! ! A18 A(12,3,13) 105.9637 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.6264 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.2836 -DE/DX = 0.0 ! ! A21 A(3,4,15) 109.2836 -DE/DX = 0.0 ! ! A22 A(5,4,14) 109.1995 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.2001 -DE/DX = 0.0 ! ! A24 A(14,4,15) 105.9636 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.2602 -DE/DX = 0.0 ! ! A26 A(4,5,16) 109.1885 -DE/DX = 0.0 ! ! A27 A(4,5,17) 109.1887 -DE/DX = 0.0 ! ! A28 A(6,5,16) 109.4807 -DE/DX = -0.0001 ! ! A29 A(6,5,17) 109.4805 -DE/DX = 0.0 ! ! A30 A(16,5,17) 105.9834 -DE/DX = 0.0 ! ! A31 A(5,6,18) 111.1956 -DE/DX = 0.0 ! ! A32 A(5,6,19) 111.1958 -DE/DX = 0.0 ! ! A33 A(5,6,20) 111.4901 -DE/DX = 0.0 ! ! A34 A(18,6,19) 107.484 -DE/DX = 0.0 ! ! A35 A(18,6,20) 107.6407 -DE/DX = 0.0 ! ! A36 A(19,6,20) 107.6408 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9968 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) 57.894 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) -57.8878 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 59.871 -DE/DX = 0.0 ! ! D5 D(8,1,2,10) -62.2383 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -178.0201 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -59.8647 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 178.0261 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 62.2443 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -179.997 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -57.7195 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 57.7257 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -57.7251 -DE/DX = 0.0 ! ! D14 D(10,2,3,12) 64.5524 -DE/DX = 0.0 ! ! D15 D(10,2,3,13) 179.9976 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 57.7313 -DE/DX = 0.0 ! ! D17 D(11,2,3,12) -179.9911 -DE/DX = 0.0 ! ! D18 D(11,2,3,13) -64.546 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 179.9998 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) 57.7691 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) -57.7687 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) 57.7686 -DE/DX = 0.0 ! ! D23 D(12,3,4,14) -64.4621 -DE/DX = 0.0 ! ! D24 D(12,3,4,15) 180.0002 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -57.7693 -DE/DX = 0.0 ! ! D26 D(13,3,4,14) 180.0 -DE/DX = 0.0 ! ! D27 D(13,3,4,15) 64.4623 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 179.9957 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) -57.7324 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 57.7239 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) -57.7271 -DE/DX = 0.0 ! ! D32 D(14,4,5,16) 64.5448 -DE/DX = 0.0 ! ! D33 D(14,4,5,17) -179.9989 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) 57.7179 -DE/DX = 0.0 ! ! D35 D(15,4,5,16) 179.9898 -DE/DX = 0.0 ! ! D36 D(15,4,5,17) -64.5539 -DE/DX = 0.0 ! ! D37 D(4,5,6,18) 59.8577 -DE/DX = 0.0 ! ! D38 D(4,5,6,19) -59.8779 -DE/DX = 0.0 ! ! D39 D(4,5,6,20) 179.9898 -DE/DX = 0.0 ! ! D40 D(16,5,6,18) -62.2513 -DE/DX = 0.0 ! ! D41 D(16,5,6,19) 178.0131 -DE/DX = 0.0 ! ! D42 D(16,5,6,20) 57.8807 -DE/DX = 0.0 ! ! D43 D(17,5,6,18) -178.0331 -DE/DX = 0.0 ! ! D44 D(17,5,6,19) 62.2313 -DE/DX = 0.0 ! ! D45 D(17,5,6,20) -57.9011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||Hexane (CH3(CH2)4CH3)||0,1|C,- 1.7738788709,-2.6997586716,0.0001477031|C,-0.4572953653,-1.9171385207, 0.0000894764|C,-0.6566925986,-0.3960505235,0.0000620712|C,0.656685149, 0.3960541998,-0.0000698245|C,0.4572956271,1.9171428109,-0.000102858|C, 1.7738845105,2.6997522988,-0.0001283997|H,-1.5978967339,-3.7816881088, 0.0002237721|H,-2.3772689784,-2.4610978078,-0.884588778|H,-2.377263328 9,-2.4609743177,0.8848552704|H,0.1392894882,-2.2033609092,-0.877773165 7|H,0.1393409134,-2.2033193966,0.8779304624|H,-1.2539751044,-0.1094257 76,-0.8784013987|H,-1.2538257821,-0.109378049,0.8786107898|H,1.2538173 234,0.1093800228,-0.8786187768|H,1.2539677081,0.1094261612,0.878392934 8|H,-0.1393203036,2.2033262872,-0.877957046|H,-0.1393084172,2.20336961 69,0.877745688|H,2.377342911,2.4608693256,-0.8847592473|H,2.3771967687 ,2.4611792292,0.8846845031|H,1.5979120028,3.7816832019,-0.0003339308|| Version=x86-Win32-G03RevB.04|State=1-A|HF=-237.0855089|RMSD=2.051e-009 |RMSF=9.289e-005|Dipole=0.0000003,-0.0000001,0.0000003|PG=C01 [X(C6H14 )]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 14:53:32 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; --------------------- Hexane (CH3(CH2)4CH3) --------------------- Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 C,0,-1.7738788709,-2.6997586716,0.0001477031 C,0,-0.4572953653,-1.9171385207,0.0000894764 C,0,-0.6566925986,-0.3960505235,0.0000620712 C,0,0.656685149,0.3960541998,-0.0000698245 C,0,0.4572956271,1.9171428109,-0.000102858 C,0,1.7738845105,2.6997522988,-0.0001283997 H,0,-1.5978967339,-3.7816881088,0.0002237721 H,0,-2.3772689784,-2.4610978078,-0.884588778 H,0,-2.3772633289,-2.4609743177,0.8848552704 H,0,0.1392894882,-2.2033609092,-0.8777731657 H,0,0.1393409134,-2.2033193966,0.8779304624 H,0,-1.2539751044,-0.109425776,-0.8784013987 H,0,-1.2538257821,-0.109378049,0.8786107898 H,0,1.2538173234,0.1093800228,-0.8786187768 H,0,1.2539677081,0.1094261612,0.8783929348 H,0,-0.1393203036,2.2033262872,-0.877957046 H,0,-0.1393084172,2.2033696169,0.877745688 H,0,2.377342911,2.4608693256,-0.8847592473 H,0,2.3771967687,2.4611792292,0.8846845031 H,0,1.5979120028,3.7816832019,-0.0003339308 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5341 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0993 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5338 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1003 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5341 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1003 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5316 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0993 calculate D2E/DX2 analytically ! ! R16 R(5,17) 1.0993 calculate D2E/DX2 analytically ! ! R17 R(6,18) 1.0972 calculate D2E/DX2 analytically ! ! R18 R(6,19) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(6,20) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.49 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.1957 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.1957 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.6408 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.6407 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.484 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.2604 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.4805 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 109.4804 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.1887 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.1885 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.9835 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.6262 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 109.1999 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.1998 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 109.2837 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.2837 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 105.9637 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.6264 calculate D2E/DX2 analytically ! ! A20 A(3,4,14) 109.2836 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 109.2836 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 109.1995 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 109.2001 calculate D2E/DX2 analytically ! ! A24 A(14,4,15) 105.9636 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.2602 calculate D2E/DX2 analytically ! ! A26 A(4,5,16) 109.1885 calculate D2E/DX2 analytically ! ! A27 A(4,5,17) 109.1887 calculate D2E/DX2 analytically ! ! A28 A(6,5,16) 109.4807 calculate D2E/DX2 analytically ! ! A29 A(6,5,17) 109.4805 calculate D2E/DX2 analytically ! ! A30 A(16,5,17) 105.9834 calculate D2E/DX2 analytically ! ! A31 A(5,6,18) 111.1956 calculate D2E/DX2 analytically ! ! A32 A(5,6,19) 111.1958 calculate D2E/DX2 analytically ! ! A33 A(5,6,20) 111.4901 calculate D2E/DX2 analytically ! ! A34 A(18,6,19) 107.484 calculate D2E/DX2 analytically ! ! A35 A(18,6,20) 107.6407 calculate D2E/DX2 analytically ! ! A36 A(19,6,20) 107.6408 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9968 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) 57.894 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) -57.8878 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 59.871 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,10) -62.2383 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,11) -178.0201 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -59.8647 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) 178.0261 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) 62.2443 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -179.997 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) -57.7195 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) 57.7257 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -57.7251 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,12) 64.5524 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,13) 179.9976 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 57.7313 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,12) -179.9911 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,13) -64.546 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) 57.7691 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,15) -57.7687 calculate D2E/DX2 analytically ! ! D22 D(12,3,4,5) 57.7686 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,14) -64.4621 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,15) -179.9998 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -57.7693 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,14) 180.0 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,15) 64.4623 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 179.9957 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,16) -57.7324 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 57.7239 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,6) -57.7271 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,16) 64.5448 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,17) -179.9989 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,6) 57.7179 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,16) 179.9898 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,17) -64.5539 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,18) 59.8577 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,19) -59.8779 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,20) 179.9898 calculate D2E/DX2 analytically ! ! D40 D(16,5,6,18) -62.2513 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,19) 178.0131 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,20) 57.8807 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,18) -178.0331 calculate D2E/DX2 analytically ! ! D44 D(17,5,6,19) 62.2313 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,20) -57.9011 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773879 -2.699759 0.000148 2 6 0 -0.457295 -1.917139 0.000089 3 6 0 -0.656693 -0.396051 0.000062 4 6 0 0.656685 0.396054 -0.000070 5 6 0 0.457296 1.917143 -0.000103 6 6 0 1.773885 2.699752 -0.000128 7 1 0 -1.597897 -3.781688 0.000224 8 1 0 -2.377269 -2.461098 -0.884589 9 1 0 -2.377263 -2.460974 0.884855 10 1 0 0.139289 -2.203361 -0.877773 11 1 0 0.139341 -2.203319 0.877930 12 1 0 -1.253975 -0.109426 -0.878401 13 1 0 -1.253826 -0.109378 0.878611 14 1 0 1.253817 0.109380 -0.878619 15 1 0 1.253968 0.109426 0.878393 16 1 0 -0.139320 2.203326 -0.877957 17 1 0 -0.139308 2.203370 0.877746 18 1 0 2.377343 2.460869 -0.884759 19 1 0 2.377197 2.461179 0.884685 20 1 0 1.597912 3.781683 -0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531629 0.000000 3 C 2.560308 1.534102 0.000000 4 C 3.935950 2.567453 1.533751 0.000000 5 C 5.127760 3.941851 2.567457 1.534101 0.000000 6 C 6.460754 5.127752 3.935950 2.560305 1.531628 7 H 1.096148 2.185753 3.514030 4.747280 6.058093 8 H 1.097177 2.182853 2.829737 4.260348 5.290186 9 H 1.097177 2.182852 2.829688 4.260346 5.290159 10 H 2.162723 1.099309 2.161146 2.791956 4.224924 11 H 2.162722 1.099308 2.161144 2.792002 4.224955 12 H 2.784237 2.162006 1.100272 2.162776 2.794072 13 H 2.784282 2.162003 1.100271 2.162774 2.794076 14 H 4.222610 2.794067 2.162773 1.100271 2.162000 15 H 4.222640 2.794066 2.162775 1.100272 2.162008 16 H 5.242432 4.224962 2.792016 2.161144 1.099309 17 H 5.242391 4.224924 2.791953 2.161147 1.099309 18 H 6.681900 5.290093 4.260314 2.829629 2.182851 19 H 6.681999 5.290229 4.260376 2.829787 2.182852 20 H 7.306029 6.058089 4.747284 3.514028 2.185753 6 7 8 9 10 6 C 0.000000 7 H 7.306023 0.000000 8 H 6.681970 1.770388 0.000000 9 H 6.681940 1.770387 1.769444 0.000000 10 H 5.242393 2.505955 2.529731 3.083223 0.000000 11 H 5.242407 2.505915 3.083221 2.529769 1.755704 12 H 4.222651 3.791540 2.606183 3.146527 2.515105 13 H 4.222609 3.791545 3.146678 2.606176 3.067641 14 H 2.784285 4.903575 4.448840 4.785531 2.567283 15 H 2.784224 4.903579 4.785559 4.448914 3.110564 16 H 2.162724 6.222463 5.173520 5.465491 4.415486 17 H 2.162722 6.222414 5.465487 5.173451 4.751709 18 H 1.097178 7.453539 6.843398 7.068406 5.173391 19 H 1.097177 7.453659 7.068528 6.843427 5.465567 20 H 1.096148 8.210833 7.453609 7.453613 6.222398 11 12 13 14 15 11 H 0.000000 12 H 3.067641 0.000000 13 H 2.515056 1.757012 0.000000 14 H 3.110643 2.517320 3.069851 0.000000 15 H 2.567330 3.069853 2.517321 1.757012 0.000000 16 H 4.751770 2.567348 3.110668 2.515044 3.067643 17 H 4.415490 3.110556 2.567285 3.067639 2.515118 18 H 5.465381 4.448924 4.785502 2.606118 3.146421 19 H 5.173547 4.785592 4.448834 3.146773 2.606228 20 H 6.222462 4.903569 4.903602 3.791516 3.791560 16 17 18 19 20 16 H 0.000000 17 H 1.755703 0.000000 18 H 2.529816 3.083223 0.000000 19 H 3.083221 2.529686 1.769444 0.000000 20 H 2.505875 2.505999 1.770387 1.770388 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 -3.223640 0.208541 0.000148 2 6 0 -1.892766 -0.549523 0.000089 3 6 0 -0.668768 0.375300 0.000062 4 6 0 0.668768 -0.375292 -0.000070 5 6 0 1.892770 0.549525 -0.000103 6 6 0 3.223637 -0.208549 -0.000128 7 1 0 -4.077380 -0.478968 0.000224 8 1 0 -3.314228 0.851061 -0.884589 9 1 0 -3.314117 0.851117 0.884855 10 1 0 -1.846892 -1.209624 -0.877773 11 1 0 -1.846831 -1.209648 0.877930 12 1 0 -0.714637 1.036205 -0.878401 13 1 0 -0.714522 1.036099 0.878611 14 1 0 0.714519 -1.036091 -0.878619 15 1 0 0.714634 -1.036199 0.878393 16 1 0 1.846847 1.209633 -0.877957 17 1 0 1.846891 1.209644 0.877746 18 1 0 3.314066 -0.851238 -0.884759 19 1 0 3.314263 -0.850958 0.884685 20 1 0 4.077383 0.478952 -0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5855073 1.1253258 1.0868400 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -6.091796409877 0.394085145995 0.000279115076 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -6.091796409877 0.394085145995 0.000279115076 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -6.091796409877 0.394085145995 0.000279115076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -6.091796409877 0.394085145995 0.000279115076 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.576809399810 -1.038448598945 0.000169082559 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.576809399810 -1.038448598945 0.000169082559 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.576809399810 -1.038448598945 0.000169082559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.576809399810 -1.038448598945 0.000169082559 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.263789161690 0.709213863573 0.000117294236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.263789161690 0.709213863573 0.000117294236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.263789161690 0.709213863573 0.000117294236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.263789161690 0.709213863573 0.000117294236 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.263788340853 -0.709198209903 -0.000131952515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.263788340853 -0.709198209903 -0.000131952515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.263788340853 -0.709198209903 -0.000131952515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.263788340853 -0.709198209903 -0.000131952515 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.576816786759 1.038452155712 -0.000194376783 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.576816786759 1.038452155712 -0.000194376783 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.576816786759 1.038452155712 -0.000194376783 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.576816786759 1.038452155712 -0.000194376783 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 6.091791297887 -0.394100379714 -0.000242643601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 6.091791297887 -0.394100379714 -0.000242643601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 6.091791297887 -0.394100379714 -0.000242643601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 6.091791297887 -0.394100379714 -0.000242643601 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -7.705131688650 -0.905118530274 0.000422864672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -7.705131688650 -0.905118530274 0.000422864672 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -6.262982549478 1.608272759797 -1.671630534930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -6.262982549478 1.608272759797 -1.671630534930 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.262774378968 1.608378764964 1.672134125862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.262774378968 1.608378764964 1.672134125862 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -3.490120838310 -2.285857313544 -1.658750894210 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -3.490120838310 -2.285857313544 -1.658750894210 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.490004623136 -2.285903050866 1.659048135155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.490004623136 -2.285903050866 1.659048135155 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.350467951472 1.958144464824 -1.659938082453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.350467951472 1.958144464824 -1.659938082453 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.350250131808 1.957943682550 1.660333767660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -1.350250131808 1.957943682550 1.660333767660 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.350245571585 -1.957927960289 -1.660348867605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.350245571585 -1.957927960289 -1.660348867605 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 1.350461773020 -1.958131971114 1.659922081411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 1.350461773020 -1.958131971114 1.659922081411 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.490035278972 2.285875603309 -1.659098377676 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 3.490035278972 2.285875603309 -1.659098377676 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 3.490117567261 2.285896525294 1.658698962142 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 3.490117567261 2.285896525294 1.658698962142 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 47 S 3 bf 113 - 113 6.262676264774 -1.608607555756 -1.671952675184 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 48 S 1 bf 114 - 114 6.262676264774 -1.608607555756 -1.671952675184 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 6.263049006594 -1.608078123307 1.671811422413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 6.263049006594 -1.608078123307 1.671811422413 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 7.705137974875 0.905088844109 -0.000631041092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 7.705137974875 0.905088844109 -0.000631041092 0.1612777588D+00 0.1000000000D+01 There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the checkpoint file: gxx.chk Initial guess 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) 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) 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(RB+HF-LYP) = -237.085508869 A.U. after 1 cycles Convg = 0.5925D-09 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 59 vectors were produced by pass 4. 20 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 322 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17586 -10.17586 -10.17362 -10.17341 -10.16989 Alpha occ. eigenvalues -- -10.16989 -0.79896 -0.76133 -0.70305 -0.63361 Alpha occ. eigenvalues -- -0.57766 -0.57017 -0.47323 -0.44034 -0.42898 Alpha occ. eigenvalues -- -0.41546 -0.39480 -0.37574 -0.37362 -0.35092 Alpha occ. eigenvalues -- -0.33674 -0.32371 -0.32022 -0.31664 -0.30426 Alpha virt. eigenvalues -- 0.09278 0.10461 0.12310 0.13237 0.13693 Alpha virt. eigenvalues -- 0.16283 0.16857 0.16942 0.18628 0.19183 Alpha virt. eigenvalues -- 0.19443 0.20008 0.20564 0.20678 0.22963 Alpha virt. eigenvalues -- 0.24342 0.26538 0.28160 0.29366 0.49405 Alpha virt. eigenvalues -- 0.49776 0.51192 0.55114 0.56046 0.57733 Alpha virt. eigenvalues -- 0.58638 0.60592 0.62933 0.65317 0.69037 Alpha virt. eigenvalues -- 0.69308 0.72673 0.76969 0.79511 0.82022 Alpha virt. eigenvalues -- 0.82099 0.84918 0.88255 0.88648 0.90532 Alpha virt. eigenvalues -- 0.90602 0.92595 0.93674 0.94194 0.95392 Alpha virt. eigenvalues -- 0.95582 0.96374 0.96973 0.99192 1.00648 Alpha virt. eigenvalues -- 1.01890 1.15023 1.29645 1.40640 1.40681 Alpha virt. eigenvalues -- 1.45705 1.46012 1.52512 1.55173 1.64070 Alpha virt. eigenvalues -- 1.75888 1.82608 1.87306 1.87582 1.90088 Alpha virt. eigenvalues -- 1.93855 1.94750 1.95473 2.00336 2.02088 Alpha virt. eigenvalues -- 2.03156 2.07221 2.10573 2.22877 2.23371 Alpha virt. eigenvalues -- 2.25569 2.32647 2.33625 2.33908 2.42623 Alpha virt. eigenvalues -- 2.42916 2.45132 2.56731 2.60698 2.63361 Alpha virt. eigenvalues -- 2.77690 2.82297 4.11713 4.18841 4.28540 Alpha virt. eigenvalues -- 4.36634 4.44786 4.56180 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17586 -10.17586 -10.17362 -10.17341 -10.16989 1 1 C 1S 0.01245 0.01239 -0.00171 0.00123 0.70873 2 2S 0.00045 0.00041 -0.00029 0.00003 0.03570 3 2PX -0.00004 -0.00004 -0.00010 0.00005 0.00002 4 2PY 0.00006 0.00007 -0.00004 0.00000 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.000000 0.000000 0.000001 0.000001 0.000034 7 H 0.579306 -0.031444 -0.031445 -0.002715 -0.002716 -0.000034 8 H -0.031444 0.580085 -0.032915 -0.004516 0.005275 0.004888 9 H -0.031445 -0.032915 0.580086 0.005275 -0.004515 -0.000394 10 H -0.002715 -0.004516 0.005275 0.613391 -0.040279 -0.005514 11 H -0.002716 0.005275 -0.004515 -0.040279 0.613391 0.006004 12 H -0.000034 0.004888 -0.000394 -0.005514 0.006004 0.619131 13 H -0.000034 -0.000394 0.004888 0.006004 -0.005515 -0.040978 14 H 0.000002 0.000003 0.000006 0.005144 -0.000457 -0.005424 15 H 0.000002 0.000006 0.000003 -0.000457 0.005143 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005143 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000457 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002901 0.000034 0.000034 0.000001 0.000001 0.000000 2 C -0.040536 -0.003550 -0.003550 0.000023 0.000023 0.000001 3 C 0.372280 -0.039464 -0.039464 -0.003554 -0.003555 0.000031 4 C -0.039464 0.372279 0.372282 -0.040299 -0.040303 -0.004502 5 C -0.003550 -0.040535 -0.040540 0.376505 0.376506 -0.034744 6 C 0.000034 -0.002902 -0.002900 -0.038605 -0.038604 0.377435 7 H -0.000034 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000394 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004888 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006004 0.005144 -0.000457 0.000005 0.000006 -0.000001 11 H -0.005515 -0.000457 0.005143 0.000006 0.000005 0.000000 12 H -0.040978 -0.005424 0.005963 0.005143 -0.000457 0.000003 13 H 0.619130 0.005963 -0.005424 -0.000457 0.005144 0.000006 14 H 0.005963 0.619130 -0.040978 -0.005515 0.006004 0.004889 15 H -0.005424 -0.040978 0.619131 0.006004 -0.005513 -0.000394 16 H -0.000457 -0.005515 0.006004 0.613390 -0.040279 -0.004514 17 H 0.005144 0.006004 -0.005513 -0.040279 0.613391 0.005275 18 H 0.000006 0.004889 -0.000394 -0.004514 0.005275 0.580087 19 H 0.000003 -0.000394 0.004887 0.005275 -0.004517 -0.032915 20 H 0.000002 -0.000034 -0.000034 -0.002717 -0.002714 -0.031445 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000031 -0.000129 4 C -0.004500 0.004078 5 C -0.034740 -0.027190 6 C 0.377435 0.371427 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000394 -0.000034 15 H 0.004887 -0.000034 16 H 0.005275 -0.002717 17 H -0.004517 -0.002714 18 H -0.032915 -0.031445 19 H 0.580084 -0.031444 20 H -0.031444 0.579306 Mulliken atomic charges: 1 1 C -0.441191 2 C -0.246697 3 C -0.245350 4 C -0.245350 5 C -0.246697 6 C -0.441190 7 H 0.140890 8 H 0.140789 9 H 0.140789 10 H 0.129587 11 H 0.129587 12 H 0.125797 13 H 0.125798 14 H 0.125798 15 H 0.125797 16 H 0.129587 17 H 0.129587 18 H 0.140788 19 H 0.140790 20 H 0.140890 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018722 2 C 0.012477 3 C 0.006245 4 C 0.006245 5 C 0.012477 6 C -0.018722 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090492 2 C 0.137159 3 C 0.111623 4 C 0.111624 5 C 0.137159 6 C 0.090492 7 H -0.045741 8 H -0.031451 9 H -0.031450 10 H -0.059069 11 H -0.059070 12 H -0.056246 13 H -0.056247 14 H -0.056248 15 H -0.056246 16 H -0.059071 17 H -0.059069 18 H -0.031449 19 H -0.031452 20 H -0.045741 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018150 2 C 0.019020 3 C -0.000870 4 C -0.000870 5 C 0.019019 6 C -0.018149 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3882 YY= -41.7175 ZZ= -40.7698 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7631 YY= -0.0923 ZZ= 0.8554 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5487 YYYY= -139.5200 ZZZZ= -83.9356 XXXY= 14.2144 XXXZ= 0.0297 YYYX= 0.8198 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6132 XXZZ= -240.5093 YYZZ= -34.0301 XXYZ= -0.0019 YYXZ= 0.0094 ZZXY= -2.1270 N-N= 2.431671315284D+02 E-N=-1.033257288994D+03 KE= 2.346262480740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17586 15.88555 2 (A)--O -10.17586 15.88462 3 (A)--O -10.17362 15.88270 4 (A)--O -10.17341 15.88825 5 (A)--O -10.16989 15.88286 6 (A)--O -10.16989 15.88263 7 (A)--O -0.79896 1.30691 8 (A)--O -0.76133 1.33436 9 (A)--O -0.70305 1.36721 10 (A)--O -0.63361 1.39429 11 (A)--O -0.57766 1.34461 12 (A)--O -0.57017 1.15356 13 (A)--O -0.47323 0.83079 14 (A)--O -0.44034 0.89608 15 (A)--O -0.42898 1.02713 16 (A)--O -0.41546 1.02749 17 (A)--O -0.39480 0.98636 18 (A)--O -0.37574 1.23408 19 (A)--O -0.37362 1.11703 20 (A)--O -0.35092 1.06478 21 (A)--O -0.33674 1.17134 22 (A)--O -0.32371 1.07764 23 (A)--O -0.32022 1.19899 24 (A)--O -0.31664 1.02453 25 (A)--O -0.30426 1.44933 26 (A)--V 0.09278 0.85399 27 (A)--V 0.10461 0.94376 28 (A)--V 0.12310 0.83757 29 (A)--V 0.13237 0.89690 30 (A)--V 0.13693 1.06818 31 (A)--V 0.16283 0.91231 32 (A)--V 0.16857 0.93193 33 (A)--V 0.16942 1.17668 34 (A)--V 0.18628 1.17057 35 (A)--V 0.19183 0.90469 36 (A)--V 0.19443 1.08469 37 (A)--V 0.20008 0.96666 38 (A)--V 0.20564 0.97937 39 (A)--V 0.20678 0.94851 40 (A)--V 0.22963 1.38511 41 (A)--V 0.24342 1.17586 42 (A)--V 0.26538 1.65964 43 (A)--V 0.28160 1.54922 44 (A)--V 0.29366 1.65786 45 (A)--V 0.49405 1.72681 46 (A)--V 0.49776 1.64795 47 (A)--V 0.51192 1.80492 48 (A)--V 0.55114 1.58226 49 (A)--V 0.56046 1.60771 50 (A)--V 0.57733 1.66301 51 (A)--V 0.58638 2.00548 52 (A)--V 0.60592 2.20317 53 (A)--V 0.62933 2.49097 54 (A)--V 0.65317 1.91615 55 (A)--V 0.69037 2.69996 56 (A)--V 0.69308 2.56786 57 (A)--V 0.72673 2.32179 58 (A)--V 0.76969 2.42038 59 (A)--V 0.79511 2.48562 60 (A)--V 0.82022 2.31390 61 (A)--V 0.82099 2.83307 62 (A)--V 0.84918 2.58565 63 (A)--V 0.88255 2.64383 64 (A)--V 0.88648 2.57892 65 (A)--V 0.90532 2.49368 66 (A)--V 0.90602 2.60211 67 (A)--V 0.92595 2.53388 68 (A)--V 0.93674 2.46226 69 (A)--V 0.94194 2.77135 70 (A)--V 0.95392 2.48754 71 (A)--V 0.95582 2.22733 72 (A)--V 0.96374 2.54500 73 (A)--V 0.96973 2.69463 74 (A)--V 0.99192 2.72738 75 (A)--V 1.00648 1.99792 76 (A)--V 1.01890 2.26334 77 (A)--V 1.15023 2.20216 78 (A)--V 1.29645 2.36959 79 (A)--V 1.40640 2.33794 80 (A)--V 1.40681 2.53699 81 (A)--V 1.45705 2.59454 82 (A)--V 1.46012 2.41530 83 (A)--V 1.52512 2.69539 84 (A)--V 1.55173 2.51381 85 (A)--V 1.64070 2.83726 86 (A)--V 1.75888 2.86231 87 (A)--V 1.82608 3.09275 88 (A)--V 1.87306 2.91389 89 (A)--V 1.87582 3.01744 90 (A)--V 1.90088 3.36332 91 (A)--V 1.93855 3.27283 92 (A)--V 1.94750 3.13313 93 (A)--V 1.95473 3.35760 94 (A)--V 2.00336 3.36335 95 (A)--V 2.02088 3.24197 96 (A)--V 2.03156 3.40540 97 (A)--V 2.07221 3.37693 98 (A)--V 2.10573 3.35260 99 (A)--V 2.22877 3.59804 100 (A)--V 2.23371 3.56468 101 (A)--V 2.25569 3.62126 102 (A)--V 2.32647 3.68477 103 (A)--V 2.33625 3.67691 104 (A)--V 2.33908 3.67932 105 (A)--V 2.42623 3.77391 106 (A)--V 2.42916 3.77762 107 (A)--V 2.45132 3.82695 108 (A)--V 2.56731 4.14710 109 (A)--V 2.60698 4.20025 110 (A)--V 2.63361 4.22041 111 (A)--V 2.77690 4.32780 112 (A)--V 2.82297 4.35703 113 (A)--V 4.11713 10.17726 114 (A)--V 4.18841 10.24695 115 (A)--V 4.28540 10.31274 116 (A)--V 4.36634 10.34027 117 (A)--V 4.44786 10.34310 118 (A)--V 4.56180 10.45366 Total kinetic energy from orbitals= 2.346262480740D+02 Exact polarizability: 78.457 0.099 60.038 -0.001 0.000 58.571 Approx polarizability: 84.228 0.542 84.238 0.000 0.000 86.010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266900 -0.000220037 0.000000321 2 6 0.000177483 0.000229413 0.000000077 3 6 0.000064608 -0.000042228 -0.000000220 4 6 -0.000064381 0.000041900 0.000000240 5 6 -0.000178293 -0.000229612 0.000000419 6 6 0.000267137 0.000220312 -0.000000666 7 1 0.000039366 0.000028332 -0.000000260 8 1 0.000031340 0.000021960 0.000056890 9 1 0.000031582 0.000021764 -0.000056873 10 1 0.000000509 -0.000064465 -0.000057793 11 1 0.000000836 -0.000064331 0.000057777 12 1 -0.000089746 0.000029046 -0.000046025 13 1 -0.000090255 0.000029035 0.000045892 14 1 0.000090305 -0.000029172 -0.000045787 15 1 0.000089607 -0.000028722 0.000046023 16 1 -0.000000393 0.000064045 -0.000057998 17 1 -0.000000495 0.000064711 0.000057588 18 1 -0.000031790 -0.000021367 0.000056699 19 1 -0.000031130 -0.000022302 -0.000057028 20 1 -0.000039390 -0.000028280 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267137 RMS 0.000092888 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085648950 A.U. after 8 cycles Convg = 0.6227D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18141 -10.17932 -10.17548 -10.17159 -10.17032 Alpha occ. eigenvalues -- -10.16048 -0.79957 -0.76121 -0.70302 -0.63367 Alpha occ. eigenvalues -- -0.57904 -0.56840 -0.47396 -0.44025 -0.43092 Alpha occ. eigenvalues -- -0.41478 -0.39487 -0.37573 -0.37358 -0.35122 Alpha occ. eigenvalues -- -0.33721 -0.32484 -0.31908 -0.31455 -0.30372 Alpha virt. eigenvalues -- 0.09025 0.10579 0.12236 0.13110 0.13761 Alpha virt. eigenvalues -- 0.16224 0.16233 0.17406 0.18746 0.18837 Alpha virt. eigenvalues -- 0.19595 0.20131 0.20673 0.20913 0.22923 Alpha virt. eigenvalues -- 0.24333 0.26569 0.28198 0.29413 0.49369 Alpha virt. eigenvalues -- 0.49735 0.51206 0.54686 0.56416 0.57751 Alpha virt. eigenvalues -- 0.58625 0.60590 0.62944 0.65332 0.69054 Alpha virt. eigenvalues -- 0.69329 0.72676 0.76960 0.79501 0.82017 Alpha virt. eigenvalues -- 0.82117 0.84846 0.88099 0.88616 0.89933 Alpha virt. eigenvalues -- 0.91340 0.92483 0.93849 0.94097 0.95347 Alpha virt. eigenvalues -- 0.95622 0.96362 0.96911 0.99325 1.00764 Alpha virt. eigenvalues -- 1.01918 1.15025 1.29627 1.40628 1.40682 Alpha virt. eigenvalues -- 1.45681 1.46022 1.52527 1.55180 1.64077 Alpha virt. eigenvalues -- 1.75876 1.82607 1.87310 1.87570 1.90047 Alpha virt. eigenvalues -- 1.93802 1.94746 1.95511 2.00351 2.02093 Alpha virt. eigenvalues -- 2.03192 2.07219 2.10589 2.22847 2.23317 Alpha virt. eigenvalues -- 2.25572 2.32665 2.33617 2.33925 2.42571 Alpha virt. eigenvalues -- 2.43013 2.45154 2.56676 2.60735 2.63364 Alpha virt. eigenvalues -- 2.77699 2.82308 4.11661 4.18862 4.28543 Alpha virt. eigenvalues -- 4.36639 4.44790 4.56195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060462 0.372127 -0.042140 0.003558 -0.000117 0.000001 2 C 0.372127 4.952134 0.386163 -0.035445 0.003408 -0.000118 3 C -0.042140 0.386163 4.977408 0.383148 -0.035456 0.003558 4 C 0.003558 -0.035445 0.383148 4.976821 0.386079 -0.041914 5 C -0.000117 0.003408 -0.035456 0.386079 4.955523 0.369324 6 C 0.000001 -0.000118 0.003558 -0.041914 0.369324 5.071221 7 H 0.373563 -0.026956 0.004052 -0.000129 0.000001 0.000000 8 H 0.377984 -0.035016 -0.004700 0.000035 0.000001 0.000000 9 H 0.377984 -0.035017 -0.004701 0.000035 0.000001 0.000000 10 H -0.038088 0.376648 -0.040798 -0.003763 0.000027 0.000002 11 H -0.038088 0.376647 -0.040796 -0.003762 0.000027 0.000002 12 H -0.002699 -0.039992 0.372364 -0.039922 -0.003746 0.000038 13 H -0.002700 -0.039989 0.372363 -0.039922 -0.003747 0.000038 14 H 0.000030 -0.003348 -0.039005 0.372149 -0.041084 -0.003098 15 H 0.000030 -0.003348 -0.039006 0.372152 -0.041089 -0.003096 16 H 0.000001 0.000020 -0.003341 -0.039806 0.376329 -0.039122 17 H 0.000001 0.000020 -0.003341 -0.039809 0.376329 -0.039122 18 H 0.000000 0.000000 0.000028 -0.004297 -0.034469 0.376859 19 H 0.000000 0.000000 0.000028 -0.004295 -0.034466 0.376859 20 H 0.000000 0.000001 -0.000130 0.004101 -0.027403 0.369034 7 8 9 10 11 12 1 C 0.373563 0.377984 0.377984 -0.038088 -0.038088 -0.002699 2 C -0.026956 -0.035016 -0.035017 0.376648 0.376647 -0.039992 3 C 0.004052 -0.004700 -0.004701 -0.040798 -0.040796 0.372364 4 C -0.000129 0.000035 0.000035 -0.003763 -0.003762 -0.039922 5 C 0.000001 0.000001 0.000001 0.000027 0.000027 -0.003746 6 C 0.000000 0.000000 0.000000 0.000002 0.000002 0.000038 7 H 0.566536 -0.030547 -0.030547 -0.002715 -0.002716 -0.000036 8 H -0.030547 0.577025 -0.032692 -0.004511 0.005242 0.004875 9 H -0.030547 -0.032692 0.577028 0.005242 -0.004510 -0.000399 10 H -0.002715 -0.004511 0.005242 0.613123 -0.040307 -0.005515 11 H -0.002716 0.005242 -0.004510 -0.040307 0.613124 0.005996 12 H -0.000036 0.004875 -0.000399 -0.005515 0.005996 0.618334 13 H -0.000036 -0.000399 0.004875 0.005996 -0.005516 -0.040886 14 H 0.000002 0.000003 0.000006 0.005157 -0.000458 -0.005427 15 H 0.000002 0.000006 0.000003 -0.000458 0.005157 0.005965 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005137 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000455 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002700 0.000030 0.000030 0.000001 0.000001 0.000000 2 C -0.039989 -0.003348 -0.003348 0.000020 0.000020 0.000000 3 C 0.372363 -0.039005 -0.039006 -0.003341 -0.003341 0.000028 4 C -0.039922 0.372149 0.372152 -0.039806 -0.039809 -0.004297 5 C -0.003747 -0.041084 -0.041089 0.376329 0.376329 -0.034469 6 C 0.000038 -0.003098 -0.003096 -0.039122 -0.039122 0.376859 7 H -0.000036 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000399 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004875 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.005996 0.005157 -0.000458 0.000005 0.000006 -0.000001 11 H -0.005516 -0.000458 0.005157 0.000006 0.000005 0.000000 12 H -0.040886 -0.005427 0.005965 0.005137 -0.000455 0.000003 13 H 0.618335 0.005965 -0.005427 -0.000455 0.005138 0.000006 14 H 0.005965 0.619960 -0.041087 -0.005520 0.006015 0.004907 15 H -0.005427 -0.041087 0.619962 0.006015 -0.005518 -0.000389 16 H -0.000455 -0.005520 0.006015 0.613683 -0.040266 -0.004523 17 H 0.005138 0.006015 -0.005518 -0.040266 0.613684 0.005311 18 H 0.000006 0.004907 -0.000389 -0.004523 0.005311 0.583169 19 H 0.000003 -0.000389 0.004905 0.005311 -0.004526 -0.033146 20 H 0.000002 -0.000032 -0.000032 -0.002714 -0.002711 -0.032356 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000001 3 C 0.000028 -0.000130 4 C -0.004295 0.004101 5 C -0.034466 -0.027403 6 C 0.376859 0.369034 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000389 -0.000032 15 H 0.004905 -0.000032 16 H 0.005311 -0.002714 17 H -0.004526 -0.002711 18 H -0.033146 -0.032356 19 H 0.583168 -0.032356 20 H -0.032356 0.592407 Mulliken atomic charges: 1 1 C -0.441909 2 C -0.247941 3 C -0.245698 4 C -0.245013 5 C -0.245470 6 C -0.440464 7 H 0.149526 8 H 0.142694 9 H 0.142693 10 H 0.129950 11 H 0.129950 12 H 0.126356 13 H 0.126355 14 H 0.125254 15 H 0.125253 16 H 0.129241 17 H 0.129241 18 H 0.138897 19 H 0.138897 20 H 0.132186 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006995 2 C 0.011959 3 C 0.007013 4 C 0.005494 5 C 0.013012 6 C -0.030485 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087397 2 C 0.138200 3 C 0.111884 4 C 0.111259 5 C 0.136088 6 C 0.093531 7 H -0.036781 8 H -0.029212 9 H -0.029212 10 H -0.059107 11 H -0.059108 12 H -0.055852 13 H -0.055854 14 H -0.056592 15 H -0.056590 16 H -0.058986 17 H -0.058985 18 H -0.033644 19 H -0.033649 20 H -0.054786 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007808 2 C 0.019986 3 C 0.000178 4 C -0.001924 5 C 0.018117 6 C -0.028548 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3768 Y= -0.0005 Z= 0.0000 Tot= 0.3768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3914 YY= -41.7178 ZZ= -40.7700 XY= 0.3495 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7650 YY= -0.0914 ZZ= 0.8564 XY= 0.3495 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6097 YYY= 0.0064 ZZZ= 0.0002 XYY= -0.4224 XXY= -0.1688 XXZ= 0.0002 XZZ= -0.2727 YZZ= 0.0321 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.6525 YYYY= -139.5219 ZZZZ= -83.9364 XXXY= 14.1988 XXXZ= 0.0298 YYYX= 0.8189 YYYZ= -0.0003 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6196 XXZZ= -240.5122 YYZZ= -34.0305 XXYZ= -0.0019 YYXZ= 0.0094 ZZXY= -2.1272 N-N= 2.431671315284D+02 E-N=-1.033257150832D+03 KE= 2.346262886672D+02 Exact polarizability: 78.474 0.099 60.038 -0.001 0.000 58.568 Approx polarizability: 84.258 0.543 84.243 0.000 0.000 86.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000372761 0.000222762 0.000000311 2 6 0.000090743 -0.000168214 0.000000059 3 6 -0.000069746 -0.000011370 -0.000000225 4 6 -0.000054797 0.000128904 0.000000247 5 6 -0.000481499 -0.000072521 0.000000395 6 6 0.000270450 -0.000040196 -0.000000682 7 1 0.000345203 0.000171177 -0.000000289 8 1 -0.000022702 -0.000113593 0.000106185 9 1 -0.000022764 -0.000113878 -0.000106135 10 1 -0.000018740 -0.000035510 -0.000078316 11 1 -0.000018449 -0.000035739 0.000078308 12 1 -0.000004184 0.000079562 -0.000030788 13 1 -0.000004440 0.000080029 0.000030675 14 1 0.000034338 -0.000104981 -0.000066656 15 1 0.000034374 -0.000104184 0.000066908 16 1 0.000091661 0.000027567 -0.000042131 17 1 0.000092174 0.000027994 0.000041727 18 1 -0.000088871 -0.000080050 0.000002753 19 1 -0.000089323 -0.000081119 -0.000003002 20 1 0.000289333 0.000223360 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481499 RMS 0.000129566 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085648950 A.U. after 8 cycles Convg = 0.6227D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18141 -10.17932 -10.17548 -10.17159 -10.17032 Alpha occ. eigenvalues -- -10.16048 -0.79957 -0.76121 -0.70302 -0.63367 Alpha occ. eigenvalues -- -0.57904 -0.56840 -0.47396 -0.44025 -0.43092 Alpha occ. eigenvalues -- -0.41478 -0.39487 -0.37573 -0.37358 -0.35122 Alpha occ. eigenvalues -- -0.33721 -0.32484 -0.31908 -0.31455 -0.30372 Alpha virt. eigenvalues -- 0.09025 0.10579 0.12236 0.13110 0.13761 Alpha virt. eigenvalues -- 0.16224 0.16233 0.17406 0.18746 0.18837 Alpha virt. eigenvalues -- 0.19595 0.20131 0.20673 0.20913 0.22923 Alpha virt. eigenvalues -- 0.24333 0.26569 0.28198 0.29413 0.49369 Alpha virt. eigenvalues -- 0.49735 0.51206 0.54686 0.56416 0.57751 Alpha virt. eigenvalues -- 0.58625 0.60590 0.62944 0.65332 0.69054 Alpha virt. eigenvalues -- 0.69329 0.72676 0.76960 0.79501 0.82017 Alpha virt. eigenvalues -- 0.82117 0.84846 0.88099 0.88616 0.89933 Alpha virt. eigenvalues -- 0.91340 0.92483 0.93849 0.94097 0.95347 Alpha virt. eigenvalues -- 0.95622 0.96362 0.96911 0.99325 1.00764 Alpha virt. eigenvalues -- 1.01918 1.15025 1.29627 1.40628 1.40682 Alpha virt. eigenvalues -- 1.45681 1.46022 1.52527 1.55180 1.64077 Alpha virt. eigenvalues -- 1.75876 1.82607 1.87310 1.87570 1.90047 Alpha virt. eigenvalues -- 1.93802 1.94746 1.95511 2.00351 2.02093 Alpha virt. eigenvalues -- 2.03192 2.07219 2.10589 2.22847 2.23317 Alpha virt. eigenvalues -- 2.25572 2.32665 2.33617 2.33925 2.42572 Alpha virt. eigenvalues -- 2.43013 2.45154 2.56676 2.60735 2.63364 Alpha virt. eigenvalues -- 2.77699 2.82308 4.11661 4.18862 4.28543 Alpha virt. eigenvalues -- 4.36639 4.44790 4.56195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071221 0.369324 -0.041914 0.003558 -0.000118 0.000001 2 C 0.369324 4.955523 0.386079 -0.035457 0.003408 -0.000117 3 C -0.041914 0.386079 4.976821 0.383148 -0.035445 0.003558 4 C 0.003558 -0.035457 0.383148 4.977408 0.386163 -0.042141 5 C -0.000118 0.003408 -0.035445 0.386163 4.952134 0.372127 6 C 0.000001 -0.000117 0.003558 -0.042141 0.372127 5.060461 7 H 0.369035 -0.027403 0.004101 -0.000130 0.000001 0.000000 8 H 0.376859 -0.034467 -0.004296 0.000028 0.000000 0.000000 9 H 0.376859 -0.034468 -0.004296 0.000028 0.000000 0.000000 10 H -0.039122 0.376329 -0.039809 -0.003341 0.000020 0.000001 11 H -0.039122 0.376329 -0.039807 -0.003341 0.000020 0.000001 12 H -0.003097 -0.041088 0.372151 -0.039006 -0.003348 0.000030 13 H -0.003097 -0.041085 0.372150 -0.039006 -0.003348 0.000030 14 H 0.000038 -0.003747 -0.039922 0.372362 -0.039989 -0.002700 15 H 0.000038 -0.003746 -0.039922 0.372365 -0.039993 -0.002699 16 H 0.000002 0.000027 -0.003762 -0.040795 0.376647 -0.038089 17 H 0.000002 0.000027 -0.003763 -0.040798 0.376648 -0.038088 18 H 0.000000 0.000001 0.000035 -0.004701 -0.035018 0.377984 19 H 0.000000 0.000001 0.000035 -0.004699 -0.035014 0.377984 20 H 0.000000 0.000001 -0.000129 0.004053 -0.026956 0.373563 7 8 9 10 11 12 1 C 0.369035 0.376859 0.376859 -0.039122 -0.039122 -0.003097 2 C -0.027403 -0.034467 -0.034468 0.376329 0.376329 -0.041088 3 C 0.004101 -0.004296 -0.004296 -0.039809 -0.039807 0.372151 4 C -0.000130 0.000028 0.000028 -0.003341 -0.003341 -0.039006 5 C 0.000001 0.000000 0.000000 0.000020 0.000020 -0.003348 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000030 7 H 0.592407 -0.032356 -0.032356 -0.002712 -0.002713 -0.000032 8 H -0.032356 0.583169 -0.033146 -0.004525 0.005311 0.004906 9 H -0.032356 -0.033146 0.583168 0.005311 -0.004524 -0.000389 10 H -0.002712 -0.004525 0.005311 0.613683 -0.040265 -0.005519 11 H -0.002713 0.005311 -0.004524 -0.040265 0.613683 0.006015 12 H -0.000032 0.004906 -0.000389 -0.005519 0.006015 0.619962 13 H -0.000032 -0.000389 0.004906 0.006015 -0.005520 -0.041087 14 H 0.000002 0.000003 0.000006 0.005138 -0.000455 -0.005427 15 H 0.000002 0.000006 0.000003 -0.000455 0.005137 0.005965 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005157 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000458 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.003097 0.000038 0.000038 0.000002 0.000002 0.000000 2 C -0.041085 -0.003747 -0.003746 0.000027 0.000027 0.000001 3 C 0.372150 -0.039922 -0.039922 -0.003762 -0.003763 0.000035 4 C -0.039006 0.372362 0.372365 -0.040795 -0.040798 -0.004701 5 C -0.003348 -0.039989 -0.039993 0.376647 0.376648 -0.035018 6 C 0.000030 -0.002700 -0.002699 -0.038089 -0.038088 0.377984 7 H -0.000032 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000389 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004906 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006015 0.005138 -0.000455 0.000005 0.000006 -0.000001 11 H -0.005520 -0.000455 0.005137 0.000006 0.000005 0.000000 12 H -0.041087 -0.005427 0.005965 0.005157 -0.000458 0.000003 13 H 0.619960 0.005965 -0.005427 -0.000458 0.005157 0.000006 14 H 0.005965 0.618335 -0.040886 -0.005516 0.005996 0.004876 15 H -0.005427 -0.040886 0.618335 0.005996 -0.005514 -0.000399 16 H -0.000458 -0.005516 0.005996 0.613123 -0.040307 -0.004509 17 H 0.005157 0.005996 -0.005514 -0.040307 0.613123 0.005242 18 H 0.000006 0.004876 -0.000399 -0.004509 0.005242 0.577029 19 H 0.000003 -0.000399 0.004875 0.005242 -0.004512 -0.032692 20 H 0.000002 -0.000036 -0.000036 -0.002717 -0.002714 -0.030547 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000035 -0.000129 4 C -0.004699 0.004053 5 C -0.035014 -0.026956 6 C 0.377984 0.373563 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000399 -0.000036 15 H 0.004875 -0.000036 16 H 0.005242 -0.002717 17 H -0.004512 -0.002714 18 H -0.032692 -0.030547 19 H 0.577024 -0.030547 20 H -0.030547 0.566536 Mulliken atomic charges: 1 1 C -0.440464 2 C -0.245470 3 C -0.245014 4 C -0.245698 5 C -0.247941 6 C -0.441908 7 H 0.132186 8 H 0.138897 9 H 0.138897 10 H 0.129241 11 H 0.129242 12 H 0.125253 13 H 0.125255 14 H 0.126355 15 H 0.126356 16 H 0.129950 17 H 0.129950 18 H 0.142692 19 H 0.142695 20 H 0.149526 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030485 2 C 0.013013 3 C 0.005494 4 C 0.007013 5 C 0.011959 6 C -0.006995 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.093531 2 C 0.136088 3 C 0.111258 4 C 0.111885 5 C 0.138200 6 C 0.087397 7 H -0.054786 8 H -0.033647 9 H -0.033646 10 H -0.058985 11 H -0.058986 12 H -0.056591 13 H -0.056591 14 H -0.055855 15 H -0.055852 16 H -0.059109 17 H -0.059106 18 H -0.029211 19 H -0.029213 20 H -0.036781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028549 2 C 0.018117 3 C -0.001924 4 C 0.000178 5 C 0.019985 6 C -0.007808 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3768 Y= 0.0005 Z= 0.0000 Tot= 0.3768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3914 YY= -41.7178 ZZ= -40.7700 XY= 0.3495 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7650 YY= -0.0914 ZZ= 0.8564 XY= 0.3495 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.6098 YYY= -0.0064 ZZZ= 0.0002 XYY= 0.4224 XXY= 0.1688 XXZ= -0.0003 XZZ= 0.2726 YZZ= -0.0321 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.6525 YYYY= -139.5219 ZZZZ= -83.9364 XXXY= 14.1987 XXXZ= 0.0296 YYYX= 0.8189 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6196 XXZZ= -240.5122 YYZZ= -34.0305 XXYZ= -0.0020 YYXZ= 0.0094 ZZXY= -2.1272 N-N= 2.431671315284D+02 E-N=-1.033257150761D+03 KE= 2.346262886798D+02 Exact polarizability: 78.474 0.099 60.038 -0.001 0.000 58.568 Approx polarizability: 84.258 0.543 84.243 0.000 0.000 86.012 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270096 0.000040124 0.000000329 2 6 0.000480928 0.000073128 0.000000094 3 6 0.000054619 -0.000129264 -0.000000213 4 6 0.000069576 0.000011011 0.000000232 5 6 -0.000091318 0.000168820 0.000000442 6 6 0.000373118 -0.000222832 -0.000000646 7 1 -0.000289296 -0.000223316 -0.000000229 8 1 0.000089139 0.000080763 0.000002886 9 1 0.000089102 0.000080434 -0.000002902 10 1 -0.000091956 -0.000027886 -0.000041932 11 1 -0.000091689 -0.000028092 0.000041906 12 1 -0.000034165 0.000104465 -0.000066912 13 1 -0.000034429 0.000104872 0.000066758 14 1 0.000004342 -0.000080142 -0.000030570 15 1 0.000004400 -0.000079281 0.000030789 16 1 0.000018417 0.000035210 -0.000078527 17 1 0.000018963 0.000035620 0.000078109 18 1 0.000023017 0.000114248 0.000105936 19 1 0.000022501 0.000113245 -0.000106344 20 1 -0.000345173 -0.000171129 0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480928 RMS 0.000129560 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085616065 A.U. after 8 cycles Convg = 0.3822D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17710 -10.17466 -10.17429 -10.17273 -10.17043 Alpha occ. eigenvalues -- -10.16937 -0.79897 -0.76135 -0.70307 -0.63361 Alpha occ. eigenvalues -- -0.57767 -0.57017 -0.47325 -0.44036 -0.42900 Alpha occ. eigenvalues -- -0.41547 -0.39483 -0.37576 -0.37361 -0.35090 Alpha occ. eigenvalues -- -0.33674 -0.32370 -0.32022 -0.31663 -0.30427 Alpha virt. eigenvalues -- 0.09259 0.10451 0.12300 0.13253 0.13686 Alpha virt. eigenvalues -- 0.16262 0.16862 0.16937 0.18625 0.19198 Alpha virt. eigenvalues -- 0.19453 0.20006 0.20413 0.20845 0.22964 Alpha virt. eigenvalues -- 0.24346 0.26538 0.28158 0.29368 0.49404 Alpha virt. eigenvalues -- 0.49776 0.51191 0.55112 0.56046 0.57732 Alpha virt. eigenvalues -- 0.58636 0.60592 0.62932 0.65317 0.69036 Alpha virt. eigenvalues -- 0.69310 0.72673 0.76968 0.79511 0.82022 Alpha virt. eigenvalues -- 0.82089 0.84928 0.88251 0.88643 0.90521 Alpha virt. eigenvalues -- 0.90609 0.92577 0.93681 0.94189 0.95369 Alpha virt. eigenvalues -- 0.95597 0.96376 0.96991 0.99199 1.00652 Alpha virt. eigenvalues -- 1.01891 1.15023 1.29644 1.40639 1.40680 Alpha virt. eigenvalues -- 1.45705 1.46012 1.52511 1.55173 1.64070 Alpha virt. eigenvalues -- 1.75887 1.82607 1.87305 1.87581 1.90087 Alpha virt. eigenvalues -- 1.93855 1.94749 1.95473 2.00335 2.02087 Alpha virt. eigenvalues -- 2.03156 2.07220 2.10572 2.22877 2.23368 Alpha virt. eigenvalues -- 2.25571 2.32647 2.33610 2.33921 2.42612 Alpha virt. eigenvalues -- 2.42925 2.45132 2.56730 2.60698 2.63360 Alpha virt. eigenvalues -- 2.77689 2.82297 4.11712 4.18840 4.28539 Alpha virt. eigenvalues -- 4.36634 4.44785 4.56179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067503 0.370253 -0.041995 0.003559 -0.000121 0.000001 2 C 0.370253 4.950570 0.386833 -0.035666 0.003408 -0.000115 3 C -0.041995 0.386833 4.979049 0.383292 -0.035218 0.003558 4 C 0.003559 -0.035666 0.383292 4.974707 0.385627 -0.042050 5 C -0.000121 0.003408 -0.035218 0.385627 4.956621 0.371531 6 C 0.000001 -0.000115 0.003558 -0.042050 0.371531 5.063729 7 H 0.373004 -0.026664 0.004033 -0.000125 0.000001 0.000000 8 H 0.375915 -0.034896 -0.004591 0.000028 0.000001 0.000000 9 H 0.375914 -0.034897 -0.004591 0.000028 0.000001 0.000000 10 H -0.038398 0.378201 -0.040181 -0.003462 0.000026 0.000001 11 H -0.038398 0.378200 -0.040179 -0.003462 0.000026 0.000001 12 H -0.002992 -0.040617 0.370370 -0.039575 -0.003684 0.000032 13 H -0.002992 -0.040614 0.370369 -0.039574 -0.003684 0.000032 14 H 0.000036 -0.003421 -0.039348 0.374097 -0.040452 -0.002813 15 H 0.000036 -0.003420 -0.039349 0.374100 -0.040456 -0.002812 16 H 0.000001 0.000021 -0.003651 -0.040417 0.374713 -0.038809 17 H 0.000001 0.000021 -0.003651 -0.040420 0.374713 -0.038808 18 H 0.000000 0.000000 0.000035 -0.004417 -0.034586 0.378881 19 H 0.000000 0.000000 0.000034 -0.004415 -0.034583 0.378881 20 H 0.000000 0.000001 -0.000133 0.004124 -0.027719 0.369774 7 8 9 10 11 12 1 C 0.373004 0.375915 0.375914 -0.038398 -0.038398 -0.002992 2 C -0.026664 -0.034896 -0.034897 0.378201 0.378200 -0.040617 3 C 0.004033 -0.004591 -0.004591 -0.040181 -0.040179 0.370370 4 C -0.000125 0.000028 0.000028 -0.003462 -0.003462 -0.039575 5 C 0.000001 0.000001 0.000001 0.000026 0.000026 -0.003684 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000032 7 H 0.571317 -0.031369 -0.031369 -0.002676 -0.002677 -0.000037 8 H -0.031369 0.588048 -0.033975 -0.004516 0.005271 0.005029 9 H -0.031369 -0.033975 0.588050 0.005271 -0.004515 -0.000398 10 H -0.002676 -0.004516 0.005271 0.604414 -0.039059 -0.005512 11 H -0.002677 0.005271 -0.004515 -0.039059 0.604414 0.006000 12 H -0.000037 0.005029 -0.000398 -0.005512 0.006000 0.627845 13 H -0.000037 -0.000398 0.005029 0.006000 -0.005513 -0.042162 14 H 0.000002 0.000003 0.000006 0.004995 -0.000452 -0.005424 15 H 0.000002 0.000006 0.000003 -0.000452 0.004994 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005297 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000461 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002992 0.000036 0.000036 0.000001 0.000001 0.000000 2 C -0.040614 -0.003421 -0.003420 0.000021 0.000021 0.000000 3 C 0.370369 -0.039348 -0.039349 -0.003651 -0.003651 0.000035 4 C -0.039574 0.374097 0.374100 -0.040417 -0.040420 -0.004417 5 C -0.003684 -0.040452 -0.040456 0.374713 0.374713 -0.034586 6 C 0.000032 -0.002813 -0.002812 -0.038809 -0.038808 0.378881 7 H -0.000037 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000398 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.005029 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006000 0.004995 -0.000452 0.000005 0.000006 -0.000001 11 H -0.005513 -0.000452 0.004994 0.000006 0.000005 0.000000 12 H -0.042162 -0.005424 0.005963 0.005297 -0.000461 0.000003 13 H 0.627843 0.005963 -0.005424 -0.000461 0.005298 0.000006 14 H 0.005963 0.610536 -0.039811 -0.005516 0.006008 0.004752 15 H -0.005424 -0.039811 0.610536 0.006008 -0.005515 -0.000390 16 H -0.000461 -0.005516 0.006008 0.622498 -0.041519 -0.004514 17 H 0.005298 0.006008 -0.005515 -0.041519 0.622499 0.005279 18 H 0.000006 0.004752 -0.000390 -0.004514 0.005279 0.572217 19 H 0.000003 -0.000390 0.004750 0.005279 -0.004518 -0.031870 20 H 0.000002 -0.000032 -0.000032 -0.002757 -0.002753 -0.031517 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000001 3 C 0.000034 -0.000133 4 C -0.004415 0.004124 5 C -0.034583 -0.027719 6 C 0.378881 0.369774 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000390 -0.000032 15 H 0.004750 -0.000032 16 H 0.005279 -0.002757 17 H -0.004518 -0.002753 18 H -0.031870 -0.031517 19 H 0.572217 -0.031517 20 H -0.031517 0.587382 Mulliken atomic charges: 1 1 C -0.441328 2 C -0.247197 3 C -0.244687 4 C -0.245978 5 C -0.246165 6 C -0.441014 7 H 0.146595 8 H 0.135445 9 H 0.135444 10 H 0.135338 11 H 0.135338 12 H 0.120315 13 H 0.120317 14 H 0.131263 15 H 0.131263 16 H 0.123816 17 H 0.123816 18 H 0.146122 19 H 0.146121 20 H 0.135175 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023844 2 C 0.023479 3 C -0.004055 4 C 0.016548 5 C 0.001467 6 C -0.013595 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.091953 2 C 0.132927 3 C 0.116044 4 C 0.107149 5 C 0.141395 6 C 0.088961 7 H -0.041314 8 H -0.035938 9 H -0.035937 10 H -0.053862 11 H -0.053863 12 H -0.060985 13 H -0.060985 14 H -0.051495 15 H -0.051492 16 H -0.064268 17 H -0.064267 18 H -0.026948 19 H -0.026952 20 H -0.050124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021236 2 C 0.025203 3 C -0.005926 4 C 0.004162 5 C 0.012859 6 C -0.015063 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.2884 Z= 0.0000 Tot= 0.2884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3886 YY= -41.7185 ZZ= -40.7706 XY= 0.3502 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7627 YY= -0.0926 ZZ= 0.8553 XY= 0.3502 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2356 YYY= -0.7565 ZZZ= 0.0002 XYY= -0.0102 XXY= -1.7493 XXZ= 0.0000 XZZ= 0.1109 YZZ= -0.3629 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5658 YYYY= -139.5255 ZZZZ= -83.9391 XXXY= 14.2135 XXXZ= 0.0298 YYYX= 0.8194 YYYZ= -0.0003 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6193 XXZZ= -240.5138 YYZZ= -34.0325 XXYZ= -0.0019 YYXZ= 0.0093 ZZXY= -2.1268 N-N= 2.431671315284D+02 E-N=-1.033257059870D+03 KE= 2.346262255904D+02 Exact polarizability: 78.453 0.098 60.037 -0.001 0.000 58.569 Approx polarizability: 84.231 0.543 84.242 0.000 0.000 86.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373657 -0.000090519 0.000000323 2 6 0.000311909 -0.000286885 0.000000077 3 6 -0.000000066 -0.000303733 -0.000000210 4 6 0.000008136 -0.000137720 0.000000249 5 6 -0.000261265 -0.000216021 0.000000428 6 6 0.000268851 -0.000333256 -0.000000664 7 1 0.000196709 0.000036774 -0.000000275 8 1 0.000015729 0.000053526 -0.000151204 9 1 0.000015707 0.000053243 0.000151230 10 1 -0.000101255 0.000082614 0.000167873 11 1 -0.000100988 0.000082409 -0.000167889 12 1 -0.000021314 0.000223649 -0.000267989 13 1 -0.000021542 0.000224040 0.000267849 14 1 0.000017705 0.000025104 0.000170629 15 1 0.000017723 0.000025975 -0.000170399 16 1 0.000009821 0.000161552 -0.000289753 17 1 0.000010348 0.000161979 0.000289344 18 1 -0.000051808 0.000074944 0.000260540 19 1 -0.000052355 0.000073792 -0.000260837 20 1 0.000111611 0.000088535 0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373657 RMS 0.000164167 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085616064 A.U. after 8 cycles Convg = 0.3822D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17710 -10.17466 -10.17429 -10.17273 -10.17043 Alpha occ. eigenvalues -- -10.16937 -0.79897 -0.76135 -0.70307 -0.63361 Alpha occ. eigenvalues -- -0.57767 -0.57017 -0.47325 -0.44036 -0.42900 Alpha occ. eigenvalues -- -0.41547 -0.39483 -0.37576 -0.37361 -0.35090 Alpha occ. eigenvalues -- -0.33674 -0.32370 -0.32022 -0.31663 -0.30427 Alpha virt. eigenvalues -- 0.09259 0.10451 0.12300 0.13253 0.13686 Alpha virt. eigenvalues -- 0.16262 0.16862 0.16937 0.18625 0.19198 Alpha virt. eigenvalues -- 0.19453 0.20006 0.20413 0.20845 0.22964 Alpha virt. eigenvalues -- 0.24346 0.26538 0.28158 0.29368 0.49404 Alpha virt. eigenvalues -- 0.49776 0.51191 0.55112 0.56046 0.57732 Alpha virt. eigenvalues -- 0.58636 0.60592 0.62932 0.65317 0.69036 Alpha virt. eigenvalues -- 0.69310 0.72673 0.76968 0.79511 0.82022 Alpha virt. eigenvalues -- 0.82089 0.84928 0.88251 0.88643 0.90521 Alpha virt. eigenvalues -- 0.90609 0.92577 0.93681 0.94189 0.95369 Alpha virt. eigenvalues -- 0.95597 0.96376 0.96991 0.99199 1.00652 Alpha virt. eigenvalues -- 1.01891 1.15023 1.29644 1.40639 1.40680 Alpha virt. eigenvalues -- 1.45705 1.46012 1.52511 1.55173 1.64070 Alpha virt. eigenvalues -- 1.75887 1.82607 1.87305 1.87581 1.90087 Alpha virt. eigenvalues -- 1.93855 1.94749 1.95473 2.00335 2.02087 Alpha virt. eigenvalues -- 2.03156 2.07220 2.10572 2.22877 2.23368 Alpha virt. eigenvalues -- 2.25571 2.32647 2.33610 2.33921 2.42612 Alpha virt. eigenvalues -- 2.42925 2.45132 2.56730 2.60698 2.63360 Alpha virt. eigenvalues -- 2.77689 2.82297 4.11712 4.18840 4.28539 Alpha virt. eigenvalues -- 4.36634 4.44785 4.56179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063730 0.371530 -0.042050 0.003558 -0.000115 0.000001 2 C 0.371530 4.956621 0.385627 -0.035218 0.003408 -0.000121 3 C -0.042050 0.385627 4.974707 0.383292 -0.035666 0.003559 4 C 0.003558 -0.035218 0.383292 4.979049 0.386833 -0.041995 5 C -0.000115 0.003408 -0.035666 0.386833 4.950570 0.370253 6 C 0.000001 -0.000121 0.003559 -0.041995 0.370253 5.067503 7 H 0.369774 -0.027719 0.004124 -0.000133 0.000001 0.000000 8 H 0.378881 -0.034584 -0.004415 0.000035 0.000000 0.000000 9 H 0.378881 -0.034585 -0.004416 0.000035 0.000000 0.000000 10 H -0.038808 0.374714 -0.040419 -0.003651 0.000021 0.000001 11 H -0.038809 0.374713 -0.040417 -0.003651 0.000021 0.000001 12 H -0.002812 -0.040455 0.374099 -0.039348 -0.003420 0.000036 13 H -0.002813 -0.040453 0.374097 -0.039348 -0.003421 0.000036 14 H 0.000032 -0.003684 -0.039574 0.370368 -0.040614 -0.002993 15 H 0.000032 -0.003684 -0.039575 0.370371 -0.040618 -0.002992 16 H 0.000001 0.000026 -0.003462 -0.040178 0.378200 -0.038398 17 H 0.000001 0.000026 -0.003462 -0.040181 0.378201 -0.038397 18 H 0.000000 0.000001 0.000028 -0.004592 -0.034899 0.375914 19 H 0.000000 0.000001 0.000028 -0.004590 -0.034895 0.375915 20 H 0.000000 0.000001 -0.000125 0.004033 -0.026664 0.373004 7 8 9 10 11 12 1 C 0.369774 0.378881 0.378881 -0.038808 -0.038809 -0.002812 2 C -0.027719 -0.034584 -0.034585 0.374714 0.374713 -0.040455 3 C 0.004124 -0.004415 -0.004416 -0.040419 -0.040417 0.374099 4 C -0.000133 0.000035 0.000035 -0.003651 -0.003651 -0.039348 5 C 0.000001 0.000000 0.000000 0.000021 0.000021 -0.003420 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000036 7 H 0.587382 -0.031517 -0.031517 -0.002755 -0.002755 -0.000032 8 H -0.031517 0.572217 -0.031870 -0.004516 0.005279 0.004751 9 H -0.031517 -0.031870 0.572217 0.005279 -0.004515 -0.000390 10 H -0.002755 -0.004516 0.005279 0.622498 -0.041519 -0.005515 11 H -0.002755 0.005279 -0.004515 -0.041519 0.622498 0.006008 12 H -0.000032 0.004751 -0.000390 -0.005515 0.006008 0.610536 13 H -0.000032 -0.000390 0.004751 0.006008 -0.005516 -0.039811 14 H 0.000002 0.000003 0.000006 0.005298 -0.000461 -0.005424 15 H 0.000002 0.000006 0.000003 -0.000461 0.005297 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.004994 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000452 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002813 0.000032 0.000032 0.000001 0.000001 0.000000 2 C -0.040453 -0.003684 -0.003684 0.000026 0.000026 0.000001 3 C 0.374097 -0.039574 -0.039575 -0.003462 -0.003462 0.000028 4 C -0.039348 0.370368 0.370371 -0.040178 -0.040181 -0.004592 5 C -0.003421 -0.040614 -0.040618 0.378200 0.378201 -0.034899 6 C 0.000036 -0.002993 -0.002992 -0.038398 -0.038397 0.375914 7 H -0.000032 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000390 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004751 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006008 0.005298 -0.000461 0.000005 0.000006 -0.000001 11 H -0.005516 -0.000461 0.005297 0.000006 0.000005 0.000000 12 H -0.039811 -0.005424 0.005963 0.004994 -0.000452 0.000003 13 H 0.610536 0.005963 -0.005424 -0.000452 0.004995 0.000006 14 H 0.005963 0.627843 -0.042162 -0.005513 0.006000 0.005030 15 H -0.005424 -0.042162 0.627845 0.006000 -0.005512 -0.000398 16 H -0.000452 -0.005513 0.006000 0.604414 -0.039059 -0.004513 17 H 0.004995 0.006000 -0.005512 -0.039059 0.604415 0.005271 18 H 0.000006 0.005030 -0.000398 -0.004513 0.005271 0.588052 19 H 0.000003 -0.000398 0.005028 0.005271 -0.004517 -0.033975 20 H 0.000002 -0.000037 -0.000037 -0.002678 -0.002675 -0.031369 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000028 -0.000125 4 C -0.004590 0.004033 5 C -0.034895 -0.026664 6 C 0.375915 0.373004 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000398 -0.000037 15 H 0.005028 -0.000037 16 H 0.005271 -0.002678 17 H -0.004517 -0.002675 18 H -0.033975 -0.031369 19 H 0.588046 -0.031369 20 H -0.031369 0.571317 Mulliken atomic charges: 1 1 C -0.441014 2 C -0.246165 3 C -0.245978 4 C -0.244687 5 C -0.247197 6 C -0.441327 7 H 0.135175 8 H 0.146122 9 H 0.146122 10 H 0.123816 11 H 0.123816 12 H 0.131263 13 H 0.131263 14 H 0.120316 15 H 0.120315 16 H 0.135338 17 H 0.135338 18 H 0.135443 19 H 0.135446 20 H 0.146595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013596 2 C 0.001468 3 C 0.016548 4 C -0.004055 5 C 0.023478 6 C -0.023843 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.088961 2 C 0.141395 3 C 0.107148 4 C 0.116045 5 C 0.132927 6 C 0.091953 7 H -0.050124 8 H -0.026951 9 H -0.026950 10 H -0.064267 11 H -0.064268 12 H -0.051493 13 H -0.051494 14 H -0.060986 15 H -0.060984 16 H -0.053863 17 H -0.053861 18 H -0.035937 19 H -0.035938 20 H -0.041314 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015063 2 C 0.012860 3 C 0.004161 4 C -0.005925 5 C 0.025203 6 C -0.021236 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.2884 Z= 0.0000 Tot= 0.2884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3886 YY= -41.7185 ZZ= -40.7706 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7627 YY= -0.0926 ZZ= 0.8553 XY= 0.3502 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2357 YYY= 0.7565 ZZZ= 0.0002 XYY= 0.0102 XXY= 1.7493 XXZ= -0.0001 XZZ= -0.1109 YZZ= 0.3629 YYZ= -0.0001 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5659 YYYY= -139.5255 ZZZZ= -83.9391 XXXY= 14.2135 XXXZ= 0.0296 YYYX= 0.8194 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6193 XXZZ= -240.5138 YYZZ= -34.0325 XXYZ= -0.0020 YYXZ= 0.0094 ZZXY= -2.1268 N-N= 2.431671315284D+02 E-N=-1.033257059836D+03 KE= 2.346262255913D+02 Exact polarizability: 78.453 0.098 60.037 -0.001 0.000 58.569 Approx polarizability: 84.231 0.543 84.242 0.000 0.000 86.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268497 0.000333187 0.000000317 2 6 0.000260691 0.000216627 0.000000076 3 6 -0.000008311 0.000137361 -0.000000229 4 6 -0.000000106 0.000303374 0.000000230 5 6 -0.000312483 0.000287492 0.000000409 6 6 0.000374014 0.000090447 -0.000000664 7 1 -0.000111579 -0.000088492 -0.000000244 8 1 0.000052147 -0.000074190 0.000260711 9 1 0.000052068 -0.000074519 -0.000260701 10 1 -0.000010134 -0.000161858 -0.000289548 11 1 -0.000009844 -0.000162089 0.000289531 12 1 -0.000017508 -0.000025695 0.000170397 13 1 -0.000017801 -0.000025214 -0.000170524 14 1 0.000021449 -0.000224153 -0.000267745 15 1 0.000021524 -0.000223368 0.000267987 16 1 0.000100951 -0.000082925 0.000167667 17 1 0.000101482 -0.000082516 -0.000168080 18 1 -0.000015481 -0.000052915 -0.000151417 19 1 -0.000015907 -0.000053830 0.000151054 20 1 -0.000196675 -0.000036724 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374014 RMS 0.000164188 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085613442 A.U. after 7 cycles Convg = 0.9209D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17587 -10.17587 -10.17363 -10.17342 -10.16990 Alpha occ. eigenvalues -- -10.16990 -0.79897 -0.76134 -0.70306 -0.63362 Alpha occ. eigenvalues -- -0.57767 -0.57018 -0.47324 -0.44035 -0.42899 Alpha occ. eigenvalues -- -0.41547 -0.39481 -0.37575 -0.37361 -0.35092 Alpha occ. eigenvalues -- -0.33674 -0.32371 -0.32023 -0.31665 -0.30427 Alpha virt. eigenvalues -- 0.09260 0.10453 0.12326 0.13228 0.13687 Alpha virt. eigenvalues -- 0.16275 0.16845 0.16952 0.18617 0.19170 Alpha virt. eigenvalues -- 0.19450 0.20018 0.20584 0.20683 0.22969 Alpha virt. eigenvalues -- 0.24344 0.26538 0.28160 0.29365 0.49404 Alpha virt. eigenvalues -- 0.49776 0.51191 0.55113 0.56045 0.57731 Alpha virt. eigenvalues -- 0.58638 0.60592 0.62931 0.65317 0.69036 Alpha virt. eigenvalues -- 0.69308 0.72673 0.76968 0.79510 0.82022 Alpha virt. eigenvalues -- 0.82097 0.84915 0.88255 0.88644 0.90531 Alpha virt. eigenvalues -- 0.90599 0.92595 0.93669 0.94195 0.95396 Alpha virt. eigenvalues -- 0.95559 0.96390 0.96983 0.99196 1.00649 Alpha virt. eigenvalues -- 1.01890 1.15022 1.29644 1.40639 1.40681 Alpha virt. eigenvalues -- 1.45705 1.46011 1.52511 1.55173 1.64069 Alpha virt. eigenvalues -- 1.75887 1.82607 1.87306 1.87582 1.90087 Alpha virt. eigenvalues -- 1.93855 1.94749 1.95472 2.00335 2.02087 Alpha virt. eigenvalues -- 2.03155 2.07220 2.10572 2.22877 2.23370 Alpha virt. eigenvalues -- 2.25568 2.32647 2.33624 2.33907 2.42622 Alpha virt. eigenvalues -- 2.42915 2.45131 2.56730 2.60697 2.63360 Alpha virt. eigenvalues -- 2.77689 2.82296 4.11712 4.18841 4.28539 Alpha virt. eigenvalues -- 4.36634 4.44785 4.56179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065587 0.370938 -0.042023 0.003558 -0.000118 0.000001 2 C 0.370938 4.953505 0.386302 -0.035447 0.003408 -0.000118 3 C -0.042023 0.386302 4.976785 0.383347 -0.035447 0.003558 4 C 0.003558 -0.035447 0.383347 4.976784 0.386302 -0.042023 5 C -0.000118 0.003408 -0.035447 0.386302 4.953505 0.370939 6 C 0.000001 -0.000118 0.003558 -0.042023 0.370939 5.065586 7 H 0.371435 -0.027190 0.004078 -0.000129 0.000001 0.000000 8 H 0.379227 -0.034182 -0.004383 0.000031 0.000001 0.000000 9 H 0.375512 -0.035306 -0.004623 0.000032 0.000001 0.000000 10 H -0.037922 0.378262 -0.039658 -0.003482 0.000024 0.000001 11 H -0.039293 0.374630 -0.040950 -0.003630 0.000023 0.000001 12 H -0.002859 -0.039864 0.374055 -0.038793 -0.003485 0.000035 13 H -0.002944 -0.041216 0.370393 -0.040140 -0.003617 0.000033 14 H 0.000035 -0.003486 -0.038793 0.374054 -0.039861 -0.002860 15 H 0.000033 -0.003616 -0.040141 0.370395 -0.041219 -0.002944 16 H 0.000001 0.000024 -0.003481 -0.039655 0.378261 -0.037923 17 H 0.000001 0.000023 -0.003630 -0.040952 0.374630 -0.039292 18 H 0.000000 0.000001 0.000031 -0.004384 -0.034185 0.379226 19 H 0.000000 0.000001 0.000032 -0.004622 -0.035304 0.375512 20 H 0.000000 0.000001 -0.000129 0.004078 -0.027190 0.371436 7 8 9 10 11 12 1 C 0.371435 0.379227 0.375512 -0.037922 -0.039293 -0.002859 2 C -0.027190 -0.034182 -0.035306 0.378262 0.374630 -0.039864 3 C 0.004078 -0.004383 -0.004623 -0.039658 -0.040950 0.374055 4 C -0.000129 0.000031 0.000032 -0.003482 -0.003630 -0.038793 5 C 0.000001 0.000001 0.000001 0.000024 0.000023 -0.003485 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000035 7 H 0.579296 -0.030671 -0.032224 -0.002739 -0.002691 -0.000031 8 H -0.030671 0.569637 -0.032912 -0.004447 0.005267 0.004777 9 H -0.032224 -0.032912 0.590700 0.005284 -0.004586 -0.000395 10 H -0.002739 -0.004447 0.005284 0.603180 -0.040275 -0.005432 11 H -0.002691 0.005267 -0.004586 -0.040275 0.623758 0.006007 12 H -0.000031 0.004777 -0.000395 -0.005432 0.006007 0.609161 13 H -0.000038 -0.000393 0.005002 0.006001 -0.005598 -0.040975 14 H 0.000002 0.000003 0.000006 0.005028 -0.000456 -0.005344 15 H 0.000002 0.000006 0.000003 -0.000457 0.005263 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005027 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000457 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002944 0.000035 0.000033 0.000001 0.000001 0.000000 2 C -0.041216 -0.003486 -0.003616 0.000024 0.000023 0.000001 3 C 0.370393 -0.038793 -0.040141 -0.003481 -0.003630 0.000031 4 C -0.040140 0.374054 0.370395 -0.039655 -0.040952 -0.004384 5 C -0.003617 -0.039861 -0.041219 0.378261 0.374630 -0.034185 6 C 0.000033 -0.002860 -0.002944 -0.037923 -0.039292 0.379226 7 H -0.000038 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000393 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.005002 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006001 0.005028 -0.000457 0.000005 0.000006 -0.000001 11 H -0.005598 -0.000456 0.005263 0.000006 0.000005 0.000000 12 H -0.040975 -0.005344 0.005963 0.005027 -0.000457 0.000003 13 H 0.629247 0.005963 -0.005505 -0.000457 0.005263 0.000006 14 H 0.005963 0.609159 -0.040974 -0.005433 0.006007 0.004777 15 H -0.005505 -0.040974 0.629247 0.006001 -0.005596 -0.000393 16 H -0.000457 -0.005433 0.006001 0.603179 -0.040276 -0.004445 17 H 0.005263 0.006007 -0.005596 -0.040276 0.623758 0.005267 18 H 0.000006 0.004777 -0.000393 -0.004445 0.005267 0.569640 19 H 0.000003 -0.000395 0.005001 0.005283 -0.004588 -0.032912 20 H 0.000002 -0.000031 -0.000038 -0.002741 -0.002689 -0.030671 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000032 -0.000129 4 C -0.004622 0.004078 5 C -0.035304 -0.027190 6 C 0.375512 0.371436 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000395 -0.000031 15 H 0.005001 -0.000038 16 H 0.005283 -0.002741 17 H -0.004588 -0.002689 18 H -0.032912 -0.030671 19 H 0.590699 -0.032224 20 H -0.032224 0.579292 Mulliken atomic charges: 1 1 C -0.441169 2 C -0.246669 3 C -0.245323 4 C -0.245323 5 C -0.246669 6 C -0.441169 7 H 0.140900 8 H 0.148040 9 H 0.133508 10 H 0.136625 11 H 0.122519 12 H 0.132599 13 H 0.118969 14 H 0.132600 15 H 0.118969 16 H 0.136625 17 H 0.122519 18 H 0.148038 19 H 0.133508 20 H 0.140902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018721 2 C 0.012475 3 C 0.006245 4 C 0.006246 5 C 0.012475 6 C -0.018720 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090458 2 C 0.137166 3 C 0.111602 4 C 0.111602 5 C 0.137167 6 C 0.090458 7 H -0.045707 8 H -0.025771 9 H -0.037131 10 H -0.053726 11 H -0.064409 12 H -0.051267 13 H -0.061217 14 H -0.051268 15 H -0.061214 16 H -0.053728 17 H -0.064407 18 H -0.025769 19 H -0.037134 20 H -0.045705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018151 2 C 0.019032 3 C -0.000881 4 C -0.000880 5 C 0.019032 6 C -0.018150 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2813 Tot= 0.2813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3880 YY= -41.7185 ZZ= -40.7711 XY= 0.3507 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7621 YY= -0.0926 ZZ= 0.8548 XY= 0.3507 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0000 ZZZ= -0.6240 XYY= 0.0000 XXY= 0.0001 XXZ= -1.6150 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.4347 XYZ= 0.1134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5424 YYYY= -139.5251 ZZZZ= -83.9412 XXXY= 14.2232 XXXZ= 0.0297 YYYX= 0.8209 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6182 XXZZ= -240.5168 YYZZ= -34.0331 XXYZ= -0.0019 YYXZ= 0.0094 ZZXY= -2.1259 N-N= 2.431671315284D+02 E-N=-1.033257028066D+03 KE= 2.346262174259D+02 Exact polarizability: 78.452 0.098 60.037 -0.001 0.000 58.568 Approx polarizability: 84.229 0.542 84.240 0.000 0.000 86.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323037 0.000116607 -0.000249244 2 6 0.000286559 -0.000033503 -0.000330638 3 6 -0.000004288 -0.000083990 -0.000350118 4 6 0.000004091 0.000083632 -0.000349653 5 6 -0.000287162 0.000034121 -0.000330297 6 6 0.000323385 -0.000116671 -0.000250233 7 1 0.000043685 -0.000019915 -0.000120866 8 1 0.000013143 -0.000201885 0.000218947 9 1 0.000054814 0.000174419 0.000121624 10 1 -0.000104243 0.000156576 0.000110645 11 1 -0.000007206 -0.000227225 0.000241249 12 1 -0.000010891 -0.000090887 0.000126077 13 1 -0.000028061 0.000281305 0.000232110 14 1 0.000011076 0.000090334 0.000126358 15 1 0.000028030 -0.000280592 0.000232193 16 1 0.000103946 -0.000156888 0.000110432 17 1 0.000007719 0.000227115 0.000241069 18 1 -0.000012806 0.000202602 0.000218698 19 1 -0.000055018 -0.000175045 0.000121530 20 1 -0.000043735 0.000019889 -0.000119883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350118 RMS 0.000179994 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1671315284 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 243.1671315284 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -237.085613443 A.U. after 7 cycles Convg = 0.9210D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 65.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17587 -10.17587 -10.17363 -10.17342 -10.16990 Alpha occ. eigenvalues -- -10.16990 -0.79897 -0.76134 -0.70306 -0.63362 Alpha occ. eigenvalues -- -0.57767 -0.57018 -0.47324 -0.44035 -0.42899 Alpha occ. eigenvalues -- -0.41547 -0.39481 -0.37575 -0.37361 -0.35092 Alpha occ. eigenvalues -- -0.33674 -0.32371 -0.32023 -0.31665 -0.30427 Alpha virt. eigenvalues -- 0.09260 0.10453 0.12326 0.13228 0.13687 Alpha virt. eigenvalues -- 0.16275 0.16845 0.16952 0.18617 0.19170 Alpha virt. eigenvalues -- 0.19450 0.20018 0.20584 0.20683 0.22969 Alpha virt. eigenvalues -- 0.24344 0.26538 0.28160 0.29365 0.49404 Alpha virt. eigenvalues -- 0.49776 0.51191 0.55113 0.56045 0.57731 Alpha virt. eigenvalues -- 0.58638 0.60592 0.62931 0.65317 0.69036 Alpha virt. eigenvalues -- 0.69308 0.72673 0.76968 0.79510 0.82022 Alpha virt. eigenvalues -- 0.82097 0.84915 0.88255 0.88644 0.90531 Alpha virt. eigenvalues -- 0.90599 0.92595 0.93669 0.94195 0.95396 Alpha virt. eigenvalues -- 0.95559 0.96390 0.96983 0.99196 1.00649 Alpha virt. eigenvalues -- 1.01890 1.15022 1.29644 1.40639 1.40681 Alpha virt. eigenvalues -- 1.45705 1.46011 1.52511 1.55173 1.64069 Alpha virt. eigenvalues -- 1.75887 1.82607 1.87306 1.87582 1.90087 Alpha virt. eigenvalues -- 1.93855 1.94749 1.95472 2.00335 2.02087 Alpha virt. eigenvalues -- 2.03155 2.07220 2.10572 2.22877 2.23370 Alpha virt. eigenvalues -- 2.25568 2.32647 2.33624 2.33907 2.42622 Alpha virt. eigenvalues -- 2.42915 2.45131 2.56730 2.60697 2.63360 Alpha virt. eigenvalues -- 2.77689 2.82296 4.11712 4.18841 4.28539 Alpha virt. eigenvalues -- 4.36634 4.44785 4.56179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065586 0.370938 -0.042023 0.003558 -0.000118 0.000001 2 C 0.370938 4.953505 0.386302 -0.035447 0.003408 -0.000118 3 C -0.042023 0.386302 4.976784 0.383347 -0.035447 0.003558 4 C 0.003558 -0.035447 0.383347 4.976785 0.386302 -0.042023 5 C -0.000118 0.003408 -0.035447 0.386302 4.953505 0.370938 6 C 0.000001 -0.000118 0.003558 -0.042023 0.370938 5.065586 7 H 0.371436 -0.027190 0.004078 -0.000129 0.000001 0.000000 8 H 0.375512 -0.035305 -0.004623 0.000032 0.000001 0.000000 9 H 0.379227 -0.034183 -0.004383 0.000031 0.000001 0.000000 10 H -0.039292 0.374631 -0.040952 -0.003630 0.000023 0.000001 11 H -0.037923 0.378261 -0.039656 -0.003481 0.000024 0.000001 12 H -0.002944 -0.041218 0.370394 -0.040140 -0.003616 0.000033 13 H -0.002859 -0.039862 0.374054 -0.038793 -0.003486 0.000035 14 H 0.000033 -0.003617 -0.040140 0.370392 -0.041215 -0.002945 15 H 0.000035 -0.003485 -0.038794 0.374056 -0.039865 -0.002859 16 H 0.000001 0.000023 -0.003630 -0.040949 0.374630 -0.039293 17 H 0.000001 0.000024 -0.003482 -0.039659 0.378262 -0.037922 18 H 0.000000 0.000001 0.000032 -0.004624 -0.035308 0.375512 19 H 0.000000 0.000001 0.000031 -0.004382 -0.034181 0.379227 20 H 0.000000 0.000001 -0.000129 0.004078 -0.027190 0.371435 7 8 9 10 11 12 1 C 0.371436 0.375512 0.379227 -0.039292 -0.037923 -0.002944 2 C -0.027190 -0.035305 -0.034183 0.374631 0.378261 -0.041218 3 C 0.004078 -0.004623 -0.004383 -0.040952 -0.039656 0.370394 4 C -0.000129 0.000032 0.000031 -0.003630 -0.003481 -0.040140 5 C 0.000001 0.000001 0.000001 0.000023 0.000024 -0.003616 6 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000033 7 H 0.579294 -0.032224 -0.030671 -0.002690 -0.002740 -0.000038 8 H -0.032224 0.590699 -0.032912 -0.004587 0.005283 0.005002 9 H -0.030671 -0.032912 0.569638 0.005267 -0.004446 -0.000393 10 H -0.002690 -0.004587 0.005267 0.623758 -0.040275 -0.005596 11 H -0.002740 0.005283 -0.004446 -0.040275 0.603180 0.006001 12 H -0.000038 0.005002 -0.000393 -0.005596 0.006001 0.629247 13 H -0.000031 -0.000395 0.004777 0.006007 -0.005433 -0.040974 14 H 0.000002 0.000003 0.000006 0.005263 -0.000457 -0.005505 15 H 0.000002 0.000006 0.000003 -0.000457 0.005027 0.005963 16 H 0.000000 -0.000001 0.000000 0.000005 0.000006 0.005263 17 H 0.000000 0.000000 -0.000001 0.000006 0.000005 -0.000457 18 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000003 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000006 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 13 14 15 16 17 18 1 C -0.002859 0.000033 0.000035 0.000001 0.000001 0.000000 2 C -0.039862 -0.003617 -0.003485 0.000023 0.000024 0.000001 3 C 0.374054 -0.040140 -0.038794 -0.003630 -0.003482 0.000032 4 C -0.038793 0.370392 0.374056 -0.040949 -0.039659 -0.004624 5 C -0.003486 -0.041215 -0.039865 0.374630 0.378262 -0.035308 6 C 0.000035 -0.002945 -0.002859 -0.039293 -0.037922 0.375512 7 H -0.000031 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000395 0.000003 0.000006 -0.000001 0.000000 0.000000 9 H 0.004777 0.000006 0.000003 0.000000 -0.000001 0.000000 10 H 0.006007 0.005263 -0.000457 0.000005 0.000006 -0.000001 11 H -0.005433 -0.000457 0.005027 0.000006 0.000005 0.000000 12 H -0.040974 -0.005505 0.005963 0.005263 -0.000457 0.000003 13 H 0.609159 0.005963 -0.005344 -0.000456 0.005028 0.000006 14 H 0.005963 0.629247 -0.040975 -0.005598 0.006001 0.005002 15 H -0.005344 -0.040975 0.609161 0.006007 -0.005432 -0.000395 16 H -0.000456 -0.005598 0.006007 0.623758 -0.040276 -0.004584 17 H 0.005028 0.006001 -0.005432 -0.040276 0.603180 0.005284 18 H 0.000006 0.005002 -0.000395 -0.004584 0.005284 0.590700 19 H 0.000003 -0.000393 0.004776 0.005267 -0.004448 -0.032911 20 H 0.000002 -0.000038 -0.000031 -0.002692 -0.002738 -0.032225 19 20 1 C 0.000000 0.000000 2 C 0.000001 0.000001 3 C 0.000031 -0.000129 4 C -0.004382 0.004078 5 C -0.034181 -0.027190 6 C 0.379227 0.371435 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H -0.000001 0.000000 12 H 0.000006 0.000002 13 H 0.000003 0.000002 14 H -0.000393 -0.000038 15 H 0.004776 -0.000031 16 H 0.005267 -0.002692 17 H -0.004448 -0.002738 18 H -0.032911 -0.032225 19 H 0.569635 -0.030671 20 H -0.030671 0.579297 Mulliken atomic charges: 1 1 C -0.441169 2 C -0.246669 3 C -0.245323 4 C -0.245323 5 C -0.246669 6 C -0.441169 7 H 0.140901 8 H 0.133509 9 H 0.148039 10 H 0.122519 11 H 0.136625 12 H 0.118969 13 H 0.132600 14 H 0.118969 15 H 0.132599 16 H 0.122519 17 H 0.136624 18 H 0.133508 19 H 0.148041 20 H 0.140899 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018720 2 C 0.012475 3 C 0.006246 4 C 0.006245 5 C 0.012475 6 C -0.018721 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.090458 2 C 0.137167 3 C 0.111601 4 C 0.111602 5 C 0.137166 6 C 0.090458 7 H -0.045706 8 H -0.037132 9 H -0.025770 10 H -0.064408 11 H -0.053727 12 H -0.061215 13 H -0.051267 14 H -0.061217 15 H -0.051266 16 H -0.064409 17 H -0.053726 18 H -0.037130 19 H -0.025771 20 H -0.045708 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018150 2 C 0.019032 3 C -0.000881 4 C -0.000881 5 C 0.019031 6 C -0.018151 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1144.7752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2813 Tot= 0.2813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3880 YY= -41.7185 ZZ= -40.7710 XY= 0.3507 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7621 YY= -0.0926 ZZ= 0.8548 XY= 0.3507 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.6244 XYY= 0.0000 XXY= -0.0001 XXZ= 1.6148 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.4345 XYZ= -0.1135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1386.5427 YYYY= -139.5251 ZZZZ= -83.9412 XXXY= 14.2229 XXXZ= 0.0297 YYYX= 0.8210 YYYZ= -0.0004 ZZZX= 0.0305 ZZZY= -0.0001 XXYY= -249.6184 XXZZ= -240.5165 YYZZ= -34.0331 XXYZ= -0.0019 YYXZ= 0.0094 ZZXY= -2.1260 N-N= 2.431671315284D+02 E-N=-1.033257028247D+03 KE= 2.346262174368D+02 Exact polarizability: 78.452 0.098 60.037 -0.001 0.000 58.568 Approx polarizability: 84.229 0.542 84.240 0.000 0.000 86.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323021 0.000116609 0.000249886 2 6 0.000286582 -0.000033521 0.000330792 3 6 -0.000004264 -0.000083991 0.000349675 4 6 0.000004114 0.000083630 0.000350137 5 6 -0.000287127 0.000034116 0.000331135 6 6 0.000323386 -0.000116686 0.000248896 7 1 0.000043740 -0.000019877 0.000120348 8 1 0.000054836 0.000174709 -0.000121623 9 1 0.000013064 -0.000202209 -0.000218914 10 1 -0.000007496 -0.000227005 -0.000241285 11 1 -0.000103975 0.000156360 -0.000110644 12 1 -0.000027820 0.000280872 -0.000232195 13 1 -0.000011171 -0.000090445 -0.000126254 14 1 0.000027967 -0.000281417 -0.000232005 15 1 0.000011106 0.000091169 -0.000126080 16 1 0.000007176 0.000226699 -0.000241482 17 1 0.000104460 -0.000156468 -0.000110841 18 1 -0.000054586 -0.000174058 -0.000121753 19 1 -0.000013347 0.000201517 -0.000219126 20 1 -0.000043624 0.000019996 0.000121331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350137 RMS 0.000180006 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.1752689611D-04 Isotropic polarizability= 65.69 Bohr**3. 1 2 3 1 0.784574D+02 2 0.980557D-01 0.600360D+02 3 -0.945805D-03 -0.418125D-04 0.585677D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.7353933453D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 7.0140641637D-04 Max difference in off-diagonal hyperpolarizabilities= 2.3019015420D-06 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.496077D-03 K= 2 block: 1 2 1 0.499859D-04 2 -0.259635D-03 -0.770671D-04 K= 3 block: 1 2 3 1 -0.287546D-02 2 -0.285019D-02 -0.484027D-02 3 -0.173264D-03 0.130048D-03 0.704155D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0005 0.0008 7.6469 12.4517 27.7139 Low frequencies --- 77.6877 105.4633 131.0354 Diagonal vibrational polarizability: 0.5360485 0.7788960 1.0877680 Diagonal vibrational hyperpolarizability: -0.0000254 0.0000042 -0.0012995 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 -- 77.6877 105.4633 131.0354 Red. masses -- 2.3180 1.5818 2.7749 Frc consts -- 0.0082 0.0104 0.0281 IR Inten -- 0.0080 0.0000 0.0118 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.6406 0.4871 0.7046 Depolar (U) -- 0.7809 0.6551 0.8267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.03 0.05 0.19 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.10 -0.08 -0.04 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.13 0.02 -0.18 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 -0.13 0.02 -0.18 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 0.10 -0.08 -0.04 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.03 0.05 0.19 0.00 7 1 0.00 0.00 0.19 0.00 0.00 0.27 -0.08 0.36 0.00 8 1 -0.11 0.14 0.31 -0.08 -0.21 -0.12 0.18 0.21 0.00 9 1 0.11 -0.14 0.31 0.08 0.21 -0.12 0.18 0.21 0.00 10 1 -0.11 0.12 -0.19 -0.05 -0.17 0.22 -0.18 -0.05 0.00 11 1 0.11 -0.12 -0.19 0.05 0.17 0.22 -0.18 -0.05 0.00 12 1 -0.01 0.00 -0.11 -0.06 -0.11 -0.20 0.06 -0.17 0.00 13 1 0.01 0.00 -0.11 0.06 0.11 -0.20 0.06 -0.17 0.00 14 1 0.01 0.00 -0.11 0.06 0.11 -0.20 0.06 -0.17 0.00 15 1 -0.01 0.00 -0.11 -0.06 -0.11 -0.20 0.06 -0.17 0.00 16 1 0.11 -0.12 -0.19 0.05 0.17 0.22 -0.18 -0.05 0.00 17 1 -0.11 0.12 -0.19 -0.05 -0.17 0.22 -0.18 -0.05 0.00 18 1 0.11 -0.14 0.31 0.08 0.21 -0.12 0.18 0.21 0.00 19 1 -0.11 0.14 0.31 -0.08 -0.21 -0.12 0.18 0.21 0.00 20 1 0.00 0.00 0.19 0.00 0.00 0.27 -0.08 0.36 0.00 4 5 6 A A A Frequencies -- 154.1781 241.3369 253.7286 Red. masses -- 2.0222 1.0847 1.1472 Frc consts -- 0.0283 0.0372 0.0435 IR Inten -- 0.0000 0.0000 0.0020 Raman Activ -- 0.0007 0.0062 0.0000 Depolar (P) -- 0.7500 0.7500 0.0659 Depolar (U) -- 0.8571 0.8571 0.1237 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 -0.06 3 6 0.00 0.00 0.17 0.00 0.00 -0.01 0.00 0.00 0.05 4 6 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.05 5 6 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.06 6 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 -0.07 0.00 0.00 -0.42 0.00 0.00 0.40 8 1 0.07 -0.11 -0.17 0.21 0.27 0.16 -0.20 -0.25 -0.16 9 1 -0.07 0.11 -0.17 -0.21 -0.27 0.16 0.20 0.25 -0.16 10 1 0.08 -0.04 0.14 0.01 -0.05 0.09 0.00 0.08 -0.12 11 1 -0.08 0.04 0.14 -0.01 0.05 0.09 0.00 -0.08 -0.12 12 1 -0.10 0.19 0.32 -0.02 -0.06 -0.05 0.03 0.07 0.10 13 1 0.11 -0.19 0.32 0.02 0.06 -0.05 -0.03 -0.07 0.10 14 1 -0.11 0.19 -0.32 -0.02 -0.06 0.05 -0.03 -0.07 0.10 15 1 0.10 -0.19 -0.32 0.02 0.06 0.05 0.03 0.07 0.10 16 1 0.08 -0.04 -0.14 0.01 -0.05 -0.09 0.00 -0.08 -0.12 17 1 -0.08 0.04 -0.14 -0.01 0.05 -0.09 0.00 0.08 -0.12 18 1 0.07 -0.11 0.17 0.21 0.27 -0.16 0.20 0.25 -0.16 19 1 -0.07 0.11 0.17 -0.21 -0.27 -0.16 -0.20 -0.25 -0.16 20 1 0.00 0.00 0.07 0.00 0.00 0.42 0.00 0.00 0.40 7 8 9 A A A Frequencies -- 295.6596 366.2653 465.8991 Red. masses -- 2.6213 3.4190 2.5784 Frc consts -- 0.1350 0.2702 0.3298 IR Inten -- 0.0000 0.0000 0.0875 Raman Activ -- 1.2889 4.7250 0.0000 Depolar (P) -- 0.2298 0.2303 0.7422 Depolar (U) -- 0.3738 0.3743 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.07 0.00 0.17 -0.05 0.00 -0.14 0.00 0.00 2 6 0.04 -0.15 0.00 0.21 0.10 0.00 -0.02 0.12 0.00 3 6 -0.03 -0.09 0.00 0.11 0.12 0.00 0.17 -0.10 0.00 4 6 0.03 0.09 0.00 -0.11 -0.12 0.00 0.17 -0.10 0.00 5 6 -0.04 0.15 0.00 -0.21 -0.10 0.00 -0.02 0.12 0.00 6 6 -0.18 -0.07 0.00 -0.17 0.05 0.00 -0.14 0.00 0.00 7 1 0.01 0.28 0.00 0.24 -0.14 0.00 0.03 -0.21 0.00 8 1 0.35 0.10 0.00 0.10 -0.06 0.00 -0.30 -0.03 -0.01 9 1 0.35 0.10 0.00 0.10 -0.06 0.00 -0.30 -0.03 0.01 10 1 0.00 -0.14 -0.01 0.29 0.10 0.00 -0.07 0.10 0.01 11 1 0.00 -0.14 0.01 0.29 0.10 0.00 -0.07 0.10 -0.01 12 1 -0.11 -0.09 0.00 0.19 0.11 -0.01 0.29 -0.08 0.01 13 1 -0.11 -0.09 0.00 0.19 0.11 0.01 0.29 -0.08 -0.01 14 1 0.11 0.09 0.00 -0.19 -0.11 -0.01 0.29 -0.08 -0.01 15 1 0.11 0.09 0.00 -0.19 -0.11 0.01 0.29 -0.08 0.01 16 1 0.00 0.14 -0.01 -0.29 -0.10 0.00 -0.07 0.10 -0.01 17 1 0.00 0.14 0.01 -0.29 -0.10 0.00 -0.07 0.10 0.01 18 1 -0.35 -0.10 0.00 -0.10 0.06 0.00 -0.30 -0.03 0.01 19 1 -0.35 -0.10 0.00 -0.10 0.06 0.00 -0.30 -0.03 -0.01 20 1 -0.01 -0.28 0.00 -0.24 0.14 0.00 0.03 -0.21 0.00 10 11 12 A A A Frequencies -- 739.0599 753.4038 817.0630 Red. masses -- 1.0615 1.0945 1.1518 Frc consts -- 0.3416 0.3660 0.4530 IR Inten -- 4.4541 0.0000 1.3275 Raman Activ -- 0.0000 0.0656 0.0000 Depolar (P) -- 0.4983 0.7500 0.7301 Depolar (U) -- 0.6652 0.8571 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.05 3 6 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.05 4 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 7 1 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.13 8 1 0.07 -0.06 -0.05 0.15 -0.12 -0.09 -0.22 0.15 0.11 9 1 -0.07 0.06 -0.05 -0.15 0.12 -0.09 0.22 -0.15 0.11 10 1 0.03 0.24 -0.15 -0.01 0.33 -0.20 0.14 -0.21 0.12 11 1 -0.03 -0.24 -0.15 0.01 -0.33 -0.20 -0.14 0.21 0.12 12 1 0.04 -0.33 -0.21 -0.09 -0.18 -0.10 0.15 -0.20 -0.10 13 1 -0.04 0.33 -0.21 0.09 0.18 -0.10 -0.15 0.20 -0.10 14 1 -0.04 0.33 -0.21 -0.09 -0.18 0.10 -0.15 0.20 -0.10 15 1 0.04 -0.33 -0.21 0.09 0.18 0.10 0.15 -0.20 -0.10 16 1 -0.03 -0.24 -0.15 -0.01 0.33 0.20 -0.14 0.21 0.12 17 1 0.03 0.24 -0.15 0.01 -0.33 0.20 0.14 -0.21 0.12 18 1 -0.07 0.06 -0.05 0.15 -0.12 0.09 0.22 -0.15 0.11 19 1 0.07 -0.06 -0.05 -0.15 0.12 0.09 -0.22 0.15 0.11 20 1 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 0.13 13 14 15 A A A Frequencies -- 897.0650 914.8040 918.0191 Red. masses -- 2.2576 1.6322 1.1714 Frc consts -- 1.0704 0.8048 0.5816 IR Inten -- 2.7171 0.0000 0.0000 Raman Activ -- 0.0000 13.4567 0.5152 Depolar (P) -- 0.5728 0.3965 0.7500 Depolar (U) -- 0.7284 0.5678 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.08 0.04 0.00 0.00 0.00 -0.05 2 6 0.00 0.13 0.00 0.01 0.07 0.00 0.00 0.00 0.00 3 6 -0.12 -0.09 0.00 -0.02 -0.12 0.00 0.00 0.00 0.07 4 6 -0.12 -0.09 0.00 0.02 0.12 0.00 0.00 0.00 -0.07 5 6 0.00 0.13 0.00 -0.01 -0.07 0.00 0.00 0.00 0.00 6 6 0.14 0.00 0.00 -0.08 -0.04 0.00 0.00 0.00 0.05 7 1 0.43 -0.36 0.00 0.39 -0.35 0.00 0.00 0.00 0.15 8 1 -0.13 -0.07 -0.03 -0.22 -0.05 -0.03 -0.24 0.16 0.10 9 1 -0.13 -0.07 0.03 -0.22 -0.05 0.03 0.24 -0.16 0.10 10 1 -0.10 0.12 0.00 -0.16 0.05 0.00 0.27 0.01 0.01 11 1 -0.10 0.12 0.00 -0.16 0.05 0.00 -0.27 -0.01 0.01 12 1 -0.12 -0.09 0.00 -0.10 -0.12 0.01 -0.12 -0.22 -0.09 13 1 -0.12 -0.09 0.00 -0.10 -0.12 -0.01 0.12 0.22 -0.09 14 1 -0.12 -0.09 0.00 0.10 0.12 0.01 -0.12 -0.22 0.09 15 1 -0.12 -0.09 0.00 0.10 0.12 -0.01 0.12 0.22 0.09 16 1 -0.10 0.12 0.00 0.16 -0.05 0.00 0.27 0.01 -0.01 17 1 -0.10 0.12 0.00 0.16 -0.05 0.00 -0.27 -0.01 -0.01 18 1 -0.13 -0.07 0.03 0.22 0.05 -0.03 -0.24 0.16 -0.10 19 1 -0.13 -0.07 -0.03 0.22 0.05 0.03 0.24 -0.16 -0.10 20 1 0.43 -0.36 0.00 -0.39 0.35 0.00 0.00 0.00 -0.15 16 17 18 A A A Frequencies -- 1020.9490 1025.1847 1061.5079 Red. masses -- 3.8292 1.1154 2.5084 Frc consts -- 2.3516 0.6907 1.6653 IR Inten -- 0.0000 0.4618 0.3031 Raman Activ -- 2.5060 0.0000 0.0000 Depolar (P) -- 0.4103 0.2349 0.6980 Depolar (U) -- 0.5818 0.3804 0.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.11 0.00 0.00 0.00 0.05 -0.09 0.13 0.00 2 6 -0.19 0.09 0.00 0.00 0.00 -0.05 0.19 -0.07 0.00 3 6 -0.17 0.14 0.00 0.00 0.00 0.02 -0.04 -0.04 0.00 4 6 0.17 -0.14 0.00 0.00 0.00 0.02 -0.04 -0.04 0.00 5 6 0.19 -0.09 0.00 0.00 0.00 -0.05 0.19 -0.07 0.00 6 6 -0.15 0.11 0.00 0.00 0.00 0.05 -0.09 0.13 0.00 7 1 0.11 -0.05 0.00 0.00 0.00 -0.11 0.08 -0.09 0.00 8 1 0.25 -0.10 0.00 0.18 -0.12 -0.06 -0.31 0.08 -0.02 9 1 0.25 -0.10 0.00 -0.18 0.12 -0.06 -0.31 0.08 0.02 10 1 -0.20 0.10 -0.01 -0.23 -0.14 0.04 0.20 -0.07 0.00 11 1 -0.20 0.10 0.01 0.23 0.14 0.04 0.20 -0.07 0.00 12 1 -0.18 0.15 0.00 0.34 -0.02 -0.02 -0.23 -0.07 -0.01 13 1 -0.18 0.15 0.00 -0.34 0.02 -0.02 -0.23 -0.07 0.01 14 1 0.18 -0.15 0.00 -0.34 0.02 -0.02 -0.23 -0.07 0.01 15 1 0.18 -0.15 0.00 0.34 -0.02 -0.02 -0.23 -0.07 -0.01 16 1 0.20 -0.10 -0.01 0.23 0.14 0.04 0.20 -0.07 0.00 17 1 0.20 -0.10 0.01 -0.23 -0.14 0.04 0.20 -0.07 0.00 18 1 -0.25 0.10 0.00 -0.18 0.12 -0.06 -0.31 0.08 0.02 19 1 -0.25 0.10 0.00 0.18 -0.12 -0.06 -0.31 0.08 -0.02 20 1 -0.11 0.05 0.00 0.00 0.00 -0.11 0.08 -0.09 0.00 19 20 21 A A A Frequencies -- 1075.3016 1086.6364 1169.3668 Red. masses -- 2.1877 1.7476 2.4392 Frc consts -- 1.4904 1.2158 1.9651 IR Inten -- 0.0000 4.5855 0.0000 Raman Activ -- 14.2544 0.0000 6.0354 Depolar (P) -- 0.6956 0.7338 0.2607 Depolar (U) -- 0.8205 0.8465 0.4136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.05 0.06 0.00 0.03 0.10 0.00 2 6 -0.12 -0.02 0.00 -0.05 -0.11 0.00 0.00 -0.16 0.00 3 6 0.18 -0.03 0.00 0.09 0.08 0.00 0.00 0.17 0.00 4 6 -0.18 0.03 0.00 0.09 0.08 0.00 0.00 -0.17 0.00 5 6 0.12 0.02 0.00 -0.05 -0.11 0.00 0.00 0.16 0.00 6 6 -0.05 0.05 0.00 0.05 0.06 0.00 -0.03 -0.10 0.00 7 1 0.04 -0.03 0.00 0.27 -0.23 0.00 0.28 -0.22 0.00 8 1 0.08 -0.05 0.00 -0.21 -0.04 -0.04 -0.30 -0.02 -0.05 9 1 0.08 -0.05 0.00 -0.21 -0.04 0.04 -0.30 -0.02 0.05 10 1 -0.27 -0.04 0.01 -0.31 -0.12 -0.01 -0.13 -0.15 -0.01 11 1 -0.27 -0.04 -0.01 -0.31 -0.12 0.01 -0.13 -0.15 0.01 12 1 0.37 -0.02 0.00 -0.07 0.08 0.00 -0.01 0.15 -0.01 13 1 0.37 -0.02 0.00 -0.07 0.08 0.00 -0.01 0.15 0.01 14 1 -0.37 0.02 0.00 -0.07 0.08 0.00 0.01 -0.15 -0.01 15 1 -0.37 0.02 0.00 -0.07 0.08 0.00 0.01 -0.15 0.01 16 1 0.27 0.04 0.01 -0.31 -0.12 0.01 0.13 0.15 -0.01 17 1 0.27 0.04 -0.01 -0.31 -0.12 -0.01 0.13 0.15 0.01 18 1 -0.08 0.05 0.00 -0.21 -0.04 0.04 0.30 0.02 -0.05 19 1 -0.08 0.05 0.00 -0.21 -0.04 -0.04 0.30 0.02 0.05 20 1 -0.04 0.03 0.00 0.27 -0.23 0.00 -0.28 0.22 0.00 22 23 24 A A A Frequencies -- 1222.3948 1269.1975 1288.1628 Red. masses -- 1.8577 1.4006 1.3055 Frc consts -- 1.6355 1.3293 1.2764 IR Inten -- 0.0000 0.0001 6.1368 Raman Activ -- 1.1576 0.0000 0.0000 Depolar (P) -- 0.7500 0.4714 0.7451 Depolar (U) -- 0.8571 0.6408 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 0.08 -0.02 -0.05 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.10 0.04 0.06 0.00 3 6 0.00 0.00 0.13 0.00 0.00 0.04 0.08 -0.02 0.00 4 6 0.00 0.00 -0.13 0.00 0.00 0.04 0.08 -0.02 0.00 5 6 0.00 0.00 0.13 0.00 0.00 -0.10 0.04 0.06 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.08 -0.02 -0.05 0.00 7 1 0.00 0.00 -0.15 0.00 0.00 -0.15 -0.13 0.10 0.00 8 1 0.20 -0.17 -0.07 0.17 -0.16 -0.06 0.09 0.03 0.04 9 1 -0.20 0.17 -0.07 -0.17 0.16 -0.06 0.09 0.03 -0.04 10 1 0.00 -0.26 0.07 0.21 -0.18 0.05 -0.21 0.03 0.01 11 1 0.00 0.26 0.07 -0.21 0.18 0.05 -0.21 0.03 -0.01 12 1 0.03 -0.26 -0.08 -0.29 -0.09 -0.02 -0.42 -0.05 0.00 13 1 -0.03 0.26 -0.08 0.29 0.09 -0.02 -0.42 -0.05 0.00 14 1 0.03 -0.26 0.08 0.29 0.09 -0.02 -0.42 -0.05 0.00 15 1 -0.03 0.26 0.08 -0.29 -0.09 -0.02 -0.42 -0.05 0.00 16 1 0.00 -0.26 -0.07 -0.21 0.18 0.05 -0.21 0.03 -0.01 17 1 0.00 0.26 -0.07 0.21 -0.18 0.05 -0.21 0.03 0.01 18 1 0.20 -0.17 0.07 -0.17 0.16 -0.06 0.09 0.03 -0.04 19 1 -0.20 0.17 0.07 0.17 -0.16 -0.06 0.09 0.03 0.04 20 1 0.00 0.00 0.15 0.00 0.00 -0.15 -0.13 0.10 0.00 25 26 27 A A A Frequencies -- 1327.1838 1347.4565 1353.7563 Red. masses -- 1.1969 1.0471 1.1046 Frc consts -- 1.2422 1.1202 1.1928 IR Inten -- 0.0000 0.0000 0.7886 Raman Activ -- 10.1485 33.7502 0.0000 Depolar (P) -- 0.7500 0.7500 0.7338 Depolar (U) -- 0.8571 0.8571 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 3 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.05 4 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.05 5 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.03 7 1 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.03 8 1 0.11 -0.11 -0.03 0.02 0.00 0.00 0.07 -0.05 -0.01 9 1 -0.11 0.11 -0.03 -0.02 0.00 0.00 -0.07 0.05 -0.01 10 1 0.43 0.00 0.00 0.16 0.07 -0.01 0.39 0.07 -0.01 11 1 -0.43 0.00 0.00 -0.16 -0.07 -0.01 -0.39 -0.07 -0.01 12 1 -0.12 0.12 0.03 0.47 -0.02 -0.01 0.26 0.11 0.01 13 1 0.12 -0.12 0.03 -0.47 0.02 -0.01 -0.26 -0.11 0.01 14 1 -0.12 0.12 -0.03 0.47 -0.02 0.01 -0.26 -0.11 0.01 15 1 0.12 -0.12 -0.03 -0.47 0.02 0.01 0.26 0.11 0.01 16 1 0.43 0.00 0.00 0.16 0.07 0.01 -0.39 -0.07 -0.01 17 1 -0.43 0.00 0.00 -0.16 -0.07 0.01 0.39 0.07 -0.01 18 1 0.11 -0.11 0.03 0.02 0.00 0.00 -0.07 0.05 -0.01 19 1 -0.11 0.11 0.03 -0.02 0.00 0.00 0.07 -0.05 -0.01 20 1 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 28 29 30 A A A Frequencies -- 1361.0697 1412.7051 1427.1157 Red. masses -- 1.3615 1.4742 1.6448 Frc consts -- 1.4860 1.7334 1.9737 IR Inten -- 0.0000 3.0158 0.0000 Raman Activ -- 0.2592 0.0000 3.7719 Depolar (P) -- 0.3963 0.7383 0.7475 Depolar (U) -- 0.5677 0.8495 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.03 0.00 0.04 0.00 0.00 2 6 -0.10 -0.02 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 3 6 -0.06 -0.03 0.00 -0.07 0.01 0.00 0.14 0.01 0.00 4 6 0.06 0.03 0.00 -0.07 0.01 0.00 -0.14 -0.01 0.00 5 6 0.10 0.02 0.00 0.12 0.00 0.00 0.09 0.00 0.00 6 6 -0.01 -0.04 0.00 -0.01 -0.03 0.00 -0.04 0.00 0.00 7 1 0.14 -0.12 0.00 -0.12 0.11 0.00 -0.02 0.07 0.00 8 1 -0.02 -0.05 -0.06 -0.04 0.08 0.07 -0.11 -0.02 0.00 9 1 -0.02 -0.05 0.06 -0.04 0.08 -0.07 -0.11 -0.02 0.00 10 1 0.39 0.02 0.00 -0.39 -0.02 0.00 0.25 0.02 0.00 11 1 0.39 0.02 0.00 -0.39 -0.02 0.00 0.25 0.02 0.00 12 1 0.25 0.01 0.01 0.24 0.02 -0.01 -0.40 -0.03 0.00 13 1 0.25 0.01 -0.01 0.24 0.02 0.01 -0.40 -0.03 0.00 14 1 -0.25 -0.01 0.01 0.24 0.02 0.01 0.40 0.03 0.00 15 1 -0.25 -0.01 -0.01 0.24 0.02 -0.01 0.40 0.03 0.00 16 1 -0.39 -0.02 0.00 -0.39 -0.02 0.00 -0.25 -0.02 0.00 17 1 -0.39 -0.02 0.00 -0.39 -0.02 0.00 -0.25 -0.02 0.00 18 1 0.02 0.05 -0.06 -0.04 0.08 -0.07 0.11 0.02 0.00 19 1 0.02 0.05 0.06 -0.04 0.08 0.07 0.11 0.02 0.00 20 1 -0.14 0.12 0.00 -0.12 0.11 0.00 0.02 -0.07 0.00 31 32 33 A A A Frequencies -- 1440.5788 1442.2000 1515.5126 Red. masses -- 1.2597 1.2468 1.0752 Frc consts -- 1.5403 1.5279 1.4550 IR Inten -- 2.6805 0.0000 0.0000 Raman Activ -- 0.0000 6.4757 34.1517 Depolar (P) -- 0.6921 0.7021 0.7420 Depolar (U) -- 0.8181 0.8250 0.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 0.00 -0.09 0.05 0.00 0.00 0.00 0.00 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 -0.05 0.00 4 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.05 0.00 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 6 0.09 -0.04 0.00 0.09 -0.05 0.00 0.00 0.00 0.00 7 1 -0.22 0.33 0.00 0.23 -0.32 0.00 -0.02 0.02 0.00 8 1 -0.37 0.08 0.13 0.36 -0.10 -0.14 -0.01 -0.01 0.00 9 1 -0.37 0.08 -0.13 0.36 -0.10 0.14 -0.01 -0.01 0.00 10 1 0.08 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.11 0.09 11 1 0.08 0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.11 -0.09 12 1 -0.03 -0.02 -0.01 -0.11 0.01 0.01 -0.03 0.37 0.30 13 1 -0.03 -0.02 0.01 -0.11 0.01 -0.01 -0.03 0.37 -0.30 14 1 -0.03 -0.02 0.01 0.11 -0.01 0.01 0.03 -0.37 0.30 15 1 -0.03 -0.02 -0.01 0.11 -0.01 -0.01 0.03 -0.37 -0.30 16 1 0.08 0.02 0.00 0.01 0.02 0.01 0.00 0.11 0.09 17 1 0.08 0.02 0.00 0.01 0.02 -0.01 0.00 0.11 -0.09 18 1 -0.37 0.08 -0.12 -0.36 0.10 -0.14 0.01 0.01 0.00 19 1 -0.37 0.08 0.13 -0.36 0.10 0.14 0.01 0.01 0.00 20 1 -0.22 0.33 0.00 -0.23 0.32 0.00 0.02 -0.02 0.00 34 35 36 A A A Frequencies -- 1515.9283 1522.1590 1529.3812 Red. masses -- 1.0679 1.0587 1.0414 Frc consts -- 1.4459 1.4452 1.4351 IR Inten -- 0.5744 0.0000 11.4899 Raman Activ -- 0.0000 40.6638 0.0000 Depolar (P) -- 0.7425 0.7448 0.7500 Depolar (U) -- 0.8522 0.8537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.04 2 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 3 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 -0.04 7 1 -0.05 0.06 0.00 0.10 -0.13 0.00 0.00 0.00 0.50 8 1 -0.01 -0.13 -0.09 0.03 0.23 0.17 0.32 0.12 0.04 9 1 -0.01 -0.13 0.09 0.03 0.23 -0.17 -0.32 -0.12 0.04 10 1 -0.03 0.31 -0.25 0.05 -0.29 0.23 0.02 -0.02 0.00 11 1 -0.03 0.31 0.25 0.05 -0.29 -0.23 -0.02 0.02 0.00 12 1 0.01 -0.19 -0.16 0.00 -0.08 -0.06 -0.02 0.00 0.00 13 1 0.01 -0.19 0.16 0.00 -0.08 0.06 0.02 0.01 0.00 14 1 0.01 -0.19 0.16 0.00 0.08 -0.06 0.02 0.01 0.00 15 1 0.01 -0.19 -0.16 0.00 0.08 0.06 -0.02 0.00 0.00 16 1 -0.03 0.31 0.25 -0.05 0.29 0.23 -0.02 0.02 0.00 17 1 -0.03 0.31 -0.25 -0.05 0.29 -0.23 0.02 -0.02 0.00 18 1 -0.01 -0.13 0.09 -0.03 -0.23 0.17 -0.33 -0.12 0.04 19 1 -0.01 -0.13 -0.09 -0.03 -0.23 -0.17 0.33 0.12 0.04 20 1 -0.05 0.06 0.00 -0.10 0.13 0.00 0.00 0.00 0.50 37 38 39 A A A Frequencies -- 1529.5939 1530.5915 1539.4962 Red. masses -- 1.0409 1.0676 1.0792 Frc consts -- 1.4349 1.4736 1.5070 IR Inten -- 0.0000 1.4920 0.0000 Raman Activ -- 38.1538 0.0000 7.6883 Depolar (P) -- 0.7500 0.7500 0.7219 Depolar (U) -- 0.8571 0.8571 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.01 0.03 0.00 2 6 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.05 0.00 6 6 0.00 0.00 0.04 -0.01 -0.03 0.00 -0.01 -0.03 0.00 7 1 0.00 0.00 0.50 0.13 -0.18 0.00 -0.12 0.18 0.00 8 1 0.33 0.12 0.04 0.05 0.30 0.22 -0.04 -0.29 -0.22 9 1 -0.33 -0.12 0.04 0.05 0.30 -0.22 -0.04 -0.29 0.22 10 1 0.02 -0.02 0.00 0.04 -0.02 0.01 -0.01 -0.22 0.19 11 1 -0.02 0.02 0.00 0.04 -0.02 -0.01 -0.01 -0.22 -0.19 12 1 -0.03 0.00 0.00 0.01 -0.22 -0.19 0.01 -0.08 -0.06 13 1 0.03 0.00 0.00 0.01 -0.22 0.19 0.01 -0.08 0.06 14 1 -0.03 0.00 0.00 0.01 -0.22 0.19 -0.01 0.08 -0.06 15 1 0.03 0.00 0.00 0.01 -0.22 -0.19 -0.01 0.08 0.06 16 1 0.02 -0.02 0.00 0.04 -0.02 -0.01 0.01 0.22 0.19 17 1 -0.02 0.02 0.00 0.04 -0.02 0.01 0.01 0.22 -0.19 18 1 0.32 0.12 -0.04 0.05 0.30 -0.22 0.04 0.29 -0.22 19 1 -0.32 -0.12 -0.04 0.05 0.30 0.22 0.04 0.29 0.22 20 1 0.00 0.00 -0.50 0.13 -0.18 0.00 0.12 -0.18 0.00 40 41 42 A A A Frequencies -- 1544.9710 3012.0028 3014.9358 Red. masses -- 1.0918 1.0583 1.0587 Frc consts -- 1.5354 5.6566 5.6698 IR Inten -- 4.6771 0.0000 6.5777 Raman Activ -- 0.0000 116.0756 0.0000 Depolar (P) -- 0.7445 0.0821 0.0850 Depolar (U) -- 0.8536 0.1518 0.1566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 4 6 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.11 0.00 -0.02 -0.02 0.00 0.03 0.03 0.00 8 1 -0.02 -0.19 -0.14 0.00 0.02 -0.03 0.00 -0.01 0.02 9 1 -0.02 -0.19 0.14 0.00 0.02 0.03 0.00 -0.01 -0.02 10 1 -0.01 -0.23 0.19 0.00 0.01 0.02 0.01 -0.15 -0.21 11 1 -0.01 -0.23 -0.19 0.00 0.01 -0.02 0.01 -0.15 0.21 12 1 0.02 -0.24 -0.20 0.02 -0.29 0.41 -0.02 0.24 -0.35 13 1 0.02 -0.24 0.20 0.02 -0.29 -0.40 -0.02 0.24 0.35 14 1 0.02 -0.24 0.20 -0.02 0.29 0.41 -0.02 0.24 0.35 15 1 0.02 -0.24 -0.20 -0.02 0.29 -0.41 -0.02 0.24 -0.35 16 1 -0.01 -0.23 -0.19 0.00 -0.01 0.02 0.01 -0.15 0.21 17 1 -0.01 -0.23 0.19 0.00 -0.01 -0.02 0.01 -0.15 -0.21 18 1 -0.02 -0.19 0.14 0.00 -0.02 -0.03 0.00 -0.01 -0.02 19 1 -0.02 -0.19 -0.14 0.00 -0.02 0.03 0.00 -0.01 0.02 20 1 -0.07 0.11 0.00 0.02 0.02 0.00 0.03 0.03 0.00 43 44 45 A A A Frequencies -- 3025.9647 3030.2454 3032.8056 Red. masses -- 1.0602 1.0597 1.1000 Frc consts -- 5.7197 5.7331 5.9611 IR Inten -- 0.0000 103.9339 0.0000 Raman Activ -- 147.0879 0.0000 179.0816 Depolar (P) -- 0.1106 0.2289 0.7500 Depolar (U) -- 0.1991 0.3726 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.06 5 6 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.00 -0.02 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.02 -0.01 0.06 -0.08 0.00 -0.01 0.01 9 1 0.00 -0.02 -0.02 -0.01 0.06 0.08 0.00 0.01 0.01 10 1 -0.02 0.29 0.40 0.02 -0.24 -0.34 0.01 -0.11 -0.14 11 1 -0.02 0.29 -0.40 0.02 -0.24 0.34 -0.01 0.11 -0.14 12 1 0.00 0.01 -0.02 0.01 -0.14 0.20 0.02 -0.28 0.37 13 1 0.00 0.01 0.02 0.01 -0.14 -0.20 -0.02 0.28 0.37 14 1 0.00 -0.01 -0.02 0.01 -0.14 -0.20 0.02 -0.28 -0.37 15 1 0.00 -0.01 0.02 0.01 -0.14 0.20 -0.02 0.28 -0.37 16 1 0.02 -0.29 0.41 0.02 -0.24 0.34 0.01 -0.11 0.14 17 1 0.02 -0.29 -0.41 0.02 -0.24 -0.34 -0.01 0.11 0.14 18 1 0.00 0.02 0.02 -0.01 0.06 0.08 0.00 -0.01 -0.01 19 1 0.00 0.02 -0.02 -0.01 0.06 -0.08 0.00 0.01 -0.01 20 1 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3040.2597 3040.4571 3042.7847 Red. masses -- 1.0362 1.0359 1.1025 Frc consts -- 5.6432 5.6423 6.0138 IR Inten -- 88.3937 0.0000 0.0172 Raman Activ -- 0.0001 237.8076 0.0000 Depolar (P) -- 0.0049 0.0032 0.3809 Depolar (U) -- 0.0097 0.0063 0.5516 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 6 6 0.03 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 7 1 -0.28 -0.24 0.00 0.27 0.23 0.00 0.00 0.00 0.00 8 1 -0.03 0.24 -0.34 0.03 -0.25 0.35 -0.01 0.04 -0.05 9 1 -0.03 0.24 0.34 0.03 -0.25 -0.35 0.01 -0.04 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.02 0.23 0.30 11 1 0.00 0.03 -0.05 0.00 0.00 0.00 0.02 -0.23 0.30 12 1 0.00 0.04 -0.06 0.00 -0.03 0.04 -0.01 0.19 -0.25 13 1 0.00 0.04 0.06 0.00 -0.03 -0.04 0.01 -0.19 -0.25 14 1 0.00 0.04 0.06 0.00 0.03 0.04 0.01 -0.19 -0.25 15 1 0.00 0.04 -0.06 0.00 0.03 -0.04 -0.01 0.19 -0.25 16 1 0.00 0.03 -0.05 0.00 0.00 -0.01 0.02 -0.23 0.30 17 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.02 0.23 0.30 18 1 -0.03 0.24 0.34 -0.03 0.25 0.35 0.01 -0.04 -0.05 19 1 -0.03 0.24 -0.34 -0.03 0.25 -0.35 -0.01 0.04 -0.05 20 1 -0.28 -0.24 0.00 -0.28 -0.23 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3058.5314 3072.2791 3104.3209 Red. masses -- 1.1047 1.1055 1.1029 Frc consts -- 6.0888 6.1477 6.2623 IR Inten -- 0.0000 80.3315 0.0000 Raman Activ -- 79.9945 0.0000 64.5104 Depolar (P) -- 0.7500 0.5704 0.7500 Depolar (U) -- 0.8571 0.7265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.06 2 6 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.02 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.02 6 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 7 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 0.08 -0.11 0.01 -0.09 0.13 0.04 -0.28 0.38 9 1 0.01 -0.08 -0.11 -0.01 0.09 0.13 -0.04 0.28 0.38 10 1 -0.02 0.27 0.35 0.01 -0.18 -0.23 -0.01 0.08 0.11 11 1 0.02 -0.27 0.35 -0.01 0.18 -0.23 0.01 -0.08 0.11 12 1 0.00 -0.10 0.14 -0.02 0.22 -0.30 0.00 -0.02 0.03 13 1 0.00 0.10 0.14 0.02 -0.22 -0.30 0.00 0.02 0.03 14 1 0.00 -0.10 -0.14 0.02 -0.22 -0.30 0.00 -0.02 -0.03 15 1 0.00 0.10 -0.14 -0.02 0.22 -0.30 0.00 0.02 -0.03 16 1 -0.02 0.27 -0.35 -0.01 0.18 -0.23 -0.01 0.08 -0.11 17 1 0.02 -0.27 -0.35 0.01 -0.18 -0.23 0.01 -0.08 -0.11 18 1 -0.01 0.08 0.11 -0.01 0.09 0.13 0.04 -0.28 -0.38 19 1 0.01 -0.08 0.11 0.01 -0.09 0.13 -0.04 0.28 -0.38 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 3105.1862 3109.4609 3109.4660 Red. masses -- 1.1028 1.1018 1.1018 Frc consts -- 6.2650 6.2767 6.2764 IR Inten -- 141.0365 89.5738 0.2276 Raman Activ -- 0.0000 0.4572 179.9186 Depolar (P) -- 0.5903 0.6293 0.6293 Depolar (U) -- 0.7423 0.7725 0.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.04 -0.06 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.06 -0.03 -0.05 0.00 0.04 0.06 0.00 7 1 0.00 0.00 0.01 0.49 0.40 0.00 0.44 0.36 0.00 8 1 -0.03 0.28 -0.37 -0.03 0.15 -0.22 -0.02 0.13 -0.20 9 1 0.03 -0.28 -0.37 -0.03 0.15 0.22 -0.02 0.13 0.20 10 1 0.01 -0.09 -0.12 0.00 0.03 0.04 0.00 0.03 0.03 11 1 -0.01 0.09 -0.12 0.00 0.03 -0.04 0.00 0.03 -0.03 12 1 0.00 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.00 -0.05 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.00 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 -0.01 0.09 -0.12 0.00 0.03 -0.04 0.00 -0.03 0.04 17 1 0.01 -0.09 -0.12 0.00 0.03 0.04 0.00 -0.03 -0.04 18 1 0.03 -0.28 -0.37 -0.02 0.13 0.20 0.03 -0.14 -0.22 19 1 -0.03 0.28 -0.37 -0.02 0.13 -0.20 0.03 -0.14 0.22 20 1 0.00 0.00 0.01 0.44 0.36 0.00 -0.49 -0.40 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 123.735241603.750021660.53998 X 0.99999 -0.00336 0.00005 Y 0.00336 0.99999 -0.00001 Z -0.00005 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.69999 0.05401 0.05216 Rotational constants (GHZ): 14.58551 1.12533 1.08684 Zero-point vibrational energy 499367.8 (Joules/Mol) 119.35176 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.78 151.74 188.53 221.83 347.23 (Kelvin) 365.06 425.39 526.97 670.32 1063.34 1083.98 1175.57 1290.67 1316.20 1320.82 1468.92 1475.01 1527.27 1547.12 1563.43 1682.46 1758.75 1826.09 1853.38 1909.52 1938.69 1947.75 1958.27 2032.57 2053.30 2072.67 2075.00 2180.48 2181.08 2190.04 2200.44 2200.74 2202.18 2214.99 2222.87 4333.59 4337.81 4353.68 4359.84 4363.53 4374.25 4374.53 4377.88 4400.54 4420.32 4466.42 4467.66 4473.82 4473.82 Zero-point correction= 0.190199 (Hartree/Particle) Thermal correction to Energy= 0.198575 Thermal correction to Enthalpy= 0.199519 Thermal correction to Gibbs Free Energy= 0.157677 Sum of electronic and zero-point Energies= -236.895310 Sum of electronic and thermal Energies= -236.886934 Sum of electronic and thermal Enthalpies= -236.885990 Sum of electronic and thermal Free Energies= -236.927832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.607 29.124 88.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.291 Vibrational 122.830 23.162 21.501 Vibration 1 0.599 1.964 3.948 Vibration 2 0.605 1.945 3.351 Vibration 3 0.612 1.922 2.931 Vibration 4 0.620 1.898 2.620 Vibration 5 0.658 1.777 1.793 Vibration 6 0.665 1.756 1.705 Vibration 7 0.690 1.682 1.441 Vibration 8 0.739 1.542 1.095 Vibration 9 0.823 1.326 0.749 Q Log10(Q) Ln(Q) Total Bot 0.297757D-72 -72.526139 -166.997606 Total V=0 0.910348D+15 14.959207 34.444848 Vib (Bot) 0.461363D-85 -85.335957 -196.493302 Vib (Bot) 1 0.265185D+01 0.423549 0.975259 Vib (Bot) 2 0.194385D+01 0.288664 0.664673 Vib (Bot) 3 0.155540D+01 0.191842 0.441732 Vib (Bot) 4 0.131355D+01 0.118448 0.272737 Vib (Bot) 5 0.811982D+00 -0.090454 -0.208278 Vib (Bot) 6 0.767847D+00 -0.114725 -0.264164 Vib (Bot) 7 0.644791D+00 -0.190581 -0.438828 Vib (Bot) 8 0.498332D+00 -0.302481 -0.696489 Vib (Bot) 9 0.363288D+00 -0.439748 -1.012558 Vib (V=0) 0.141055D+03 2.149389 4.949151 Vib (V=0) 1 0.319858D+01 0.504957 1.162706 Vib (V=0) 2 0.250713D+01 0.399177 0.919138 Vib (V=0) 3 0.213379D+01 0.329151 0.757899 Vib (V=0) 4 0.190550D+01 0.280008 0.644743 Vib (V=0) 5 0.145358D+01 0.162439 0.374029 Vib (V=0) 6 0.141629D+01 0.151153 0.348042 Vib (V=0) 7 0.131594D+01 0.119236 0.274550 Vib (V=0) 8 0.120593D+01 0.081321 0.187250 Vib (V=0) 9 0.111804D+01 0.048459 0.111581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262554 Rotational 0.205488D+06 5.312786 12.233142 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266900 -0.000220037 0.000000321 2 6 0.000177483 0.000229413 0.000000077 3 6 0.000064608 -0.000042228 -0.000000220 4 6 -0.000064381 0.000041900 0.000000240 5 6 -0.000178293 -0.000229612 0.000000419 6 6 0.000267137 0.000220312 -0.000000666 7 1 0.000039366 0.000028332 -0.000000260 8 1 0.000031340 0.000021960 0.000056890 9 1 0.000031582 0.000021764 -0.000056873 10 1 0.000000509 -0.000064465 -0.000057793 11 1 0.000000836 -0.000064331 0.000057777 12 1 -0.000089746 0.000029046 -0.000046025 13 1 -0.000090255 0.000029035 0.000045892 14 1 0.000090305 -0.000029172 -0.000045787 15 1 0.000089607 -0.000028722 0.000046023 16 1 -0.000000393 0.000064045 -0.000057998 17 1 -0.000000495 0.000064711 0.000057588 18 1 -0.000031790 -0.000021367 0.000056699 19 1 -0.000031130 -0.000022302 -0.000057028 20 1 -0.000039390 -0.000028280 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267137 RMS 0.000092888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217967 RMS 0.000047038 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. Eigenvalues --- 0.00214 0.00231 0.00254 0.00290 0.00321 Eigenvalues --- 0.03218 0.03400 0.03739 0.04020 0.04022 Eigenvalues --- 0.04063 0.04078 0.04134 0.04747 0.04755 Eigenvalues --- 0.04763 0.04775 0.07048 0.07323 0.07567 Eigenvalues --- 0.07569 0.09553 0.10685 0.12345 0.12591 Eigenvalues --- 0.12597 0.13427 0.13646 0.13855 0.15812 Eigenvalues --- 0.16239 0.16291 0.18213 0.21266 0.23291 Eigenvalues --- 0.27727 0.28266 0.29042 0.29874 0.31455 Eigenvalues --- 0.32202 0.32276 0.32489 0.32639 0.33083 Eigenvalues --- 0.33232 0.33431 0.33445 0.33597 0.33620 Eigenvalues --- 0.33640 0.33810 0.34542 0.345931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 39.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041620 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89436 0.00022 0.00000 0.00099 0.00099 2.89535 R2 2.07142 -0.00002 0.00000 -0.00012 -0.00012 2.07130 R3 2.07336 -0.00006 0.00000 -0.00019 -0.00019 2.07317 R4 2.07336 -0.00006 0.00000 -0.00019 -0.00019 2.07317 R5 2.89903 0.00005 0.00000 -0.00003 -0.00003 2.89900 R6 2.07739 0.00006 0.00000 0.00017 0.00017 2.07756 R7 2.07739 0.00006 0.00000 0.00017 0.00017 2.07756 R8 2.89837 0.00010 0.00000 0.00027 0.00027 2.89864 R9 2.07921 0.00009 0.00000 0.00029 0.00029 2.07950 R10 2.07921 0.00009 0.00000 0.00029 0.00029 2.07950 R11 2.89903 0.00005 0.00000 -0.00003 -0.00003 2.89900 R12 2.07921 0.00009 0.00000 0.00029 0.00029 2.07950 R13 2.07921 0.00009 0.00000 0.00029 0.00029 2.07950 R14 2.89436 0.00022 0.00000 0.00099 0.00099 2.89535 R15 2.07739 0.00006 0.00000 0.00017 0.00017 2.07756 R16 2.07739 0.00006 0.00000 0.00017 0.00017 2.07756 R17 2.07337 -0.00006 0.00000 -0.00019 -0.00019 2.07317 R18 2.07336 -0.00006 0.00000 -0.00019 -0.00019 2.07317 R19 2.07142 -0.00002 0.00000 -0.00012 -0.00012 2.07130 A1 1.94587 -0.00005 0.00000 -0.00047 -0.00047 1.94540 A2 1.94073 -0.00002 0.00000 -0.00021 -0.00021 1.94052 A3 1.94073 -0.00002 0.00000 -0.00021 -0.00021 1.94052 A4 1.87869 0.00004 0.00000 0.00049 0.00049 1.87918 A5 1.87868 0.00004 0.00000 0.00050 0.00050 1.87918 A6 1.87595 0.00000 0.00000 -0.00004 -0.00004 1.87591 A7 1.97677 0.00004 0.00000 0.00020 0.00020 1.97696 A8 1.91080 -0.00005 0.00000 -0.00062 -0.00062 1.91017 A9 1.91079 -0.00005 0.00000 -0.00062 -0.00062 1.91017 A10 1.90570 0.00002 0.00000 0.00044 0.00044 1.90614 A11 1.90570 0.00002 0.00000 0.00044 0.00044 1.90614 A12 1.84976 0.00001 0.00000 0.00016 0.00016 1.84993 A13 1.98315 -0.00003 0.00000 0.00000 0.00000 1.98315 A14 1.90590 0.00001 0.00000 0.00006 0.00006 1.90596 A15 1.90590 0.00001 0.00000 0.00007 0.00007 1.90596 A16 1.90736 0.00002 0.00000 0.00018 0.00018 1.90754 A17 1.90736 0.00002 0.00000 0.00018 0.00018 1.90754 A18 1.84942 -0.00003 0.00000 -0.00053 -0.00053 1.84888 A19 1.98316 -0.00003 0.00000 -0.00001 -0.00001 1.98315 A20 1.90736 0.00002 0.00000 0.00018 0.00018 1.90754 A21 1.90736 0.00002 0.00000 0.00018 0.00018 1.90754 A22 1.90589 0.00001 0.00000 0.00007 0.00007 1.90596 A23 1.90590 0.00001 0.00000 0.00006 0.00006 1.90596 A24 1.84941 -0.00003 0.00000 -0.00053 -0.00053 1.84888 A25 1.97676 0.00004 0.00000 0.00020 0.00020 1.97696 A26 1.90570 0.00002 0.00000 0.00044 0.00044 1.90614 A27 1.90570 0.00002 0.00000 0.00044 0.00044 1.90614 A28 1.91080 -0.00005 0.00000 -0.00063 -0.00063 1.91017 A29 1.91079 -0.00005 0.00000 -0.00062 -0.00062 1.91017 A30 1.84976 0.00001 0.00000 0.00017 0.00017 1.84993 A31 1.94073 -0.00002 0.00000 -0.00021 -0.00021 1.94052 A32 1.94073 -0.00002 0.00000 -0.00021 -0.00021 1.94052 A33 1.94587 -0.00005 0.00000 -0.00047 -0.00047 1.94540 A34 1.87595 0.00000 0.00000 -0.00004 -0.00004 1.87591 A35 1.87868 0.00004 0.00000 0.00050 0.00050 1.87918 A36 1.87869 0.00004 0.00000 0.00049 0.00049 1.87918 D1 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D2 1.01044 -0.00002 0.00000 -0.00030 -0.00030 1.01014 D3 -1.01033 0.00002 0.00000 0.00020 0.00020 -1.01013 D4 1.04495 -0.00001 0.00000 -0.00022 -0.00022 1.04473 D5 -1.08626 -0.00003 0.00000 -0.00047 -0.00047 -1.08673 D6 -3.10704 0.00001 0.00000 0.00003 0.00003 -3.10700 D7 -1.04484 0.00001 0.00000 0.00012 0.00012 -1.04472 D8 3.10714 -0.00001 0.00000 -0.00013 -0.00013 3.10701 D9 1.08637 0.00003 0.00000 0.00037 0.00037 1.08674 D10 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D11 -1.00739 0.00001 0.00000 0.00023 0.00023 -1.00717 D12 1.00750 -0.00001 0.00000 -0.00034 -0.00034 1.00717 D13 -1.00749 -0.00002 0.00000 -0.00040 -0.00040 -1.00789 D14 1.12665 -0.00001 0.00000 -0.00012 -0.00012 1.12654 D15 3.14155 -0.00003 0.00000 -0.00068 -0.00068 3.14087 D16 1.00760 0.00002 0.00000 0.00029 0.00029 1.00789 D17 -3.14144 0.00003 0.00000 0.00057 0.00057 -3.14087 D18 -1.12654 0.00000 0.00000 0.00000 0.00000 -1.12654 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 1.00826 -0.00001 0.00000 -0.00022 -0.00022 1.00804 D21 -1.00825 0.00001 0.00000 0.00021 0.00021 -1.00804 D22 1.00825 -0.00001 0.00000 -0.00021 -0.00021 1.00804 D23 -1.12508 -0.00001 0.00000 -0.00043 -0.00043 -1.12551 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 -1.00826 0.00001 0.00000 0.00022 0.00022 -1.00804 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 1.12508 0.00001 0.00000 0.00043 0.00043 1.12551 D28 3.14152 0.00000 0.00000 0.00008 0.00008 -3.14159 D29 -1.00762 -0.00002 0.00000 -0.00027 -0.00027 -1.00789 D30 1.00747 0.00002 0.00000 0.00042 0.00042 1.00789 D31 -1.00753 0.00001 0.00000 0.00036 0.00036 -1.00717 D32 1.12652 0.00000 0.00000 0.00002 0.00002 1.12654 D33 -3.14157 0.00003 0.00000 0.00070 0.00070 -3.14087 D34 1.00737 -0.00001 0.00000 -0.00020 -0.00020 1.00717 D35 3.14141 -0.00003 0.00000 -0.00054 -0.00054 3.14087 D36 -1.12668 0.00001 0.00000 0.00014 0.00014 -1.12654 D37 1.04471 -0.00001 0.00000 0.00000 0.00000 1.04472 D38 -1.04507 0.00001 0.00000 0.00034 0.00034 -1.04473 D39 3.14141 0.00000 0.00000 0.00017 0.00017 3.14159 D40 -1.08649 -0.00003 0.00000 -0.00025 -0.00025 -1.08674 D41 3.10691 -0.00001 0.00000 0.00009 0.00009 3.10700 D42 1.01021 -0.00002 0.00000 -0.00008 -0.00008 1.01013 D43 -3.10726 0.00001 0.00000 0.00025 0.00025 -3.10701 D44 1.08614 0.00003 0.00000 0.00059 0.00059 1.08673 D45 -1.01056 0.00002 0.00000 0.00043 0.00043 -1.01014 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-6.225722D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 -DE/DX = 0.0002 ! ! R2 R(1,7) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0972 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0972 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5341 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0993 -DE/DX = 0.0001 ! ! R7 R(2,11) 1.0993 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.5338 -DE/DX = 0.0001 ! ! R9 R(3,12) 1.1003 -DE/DX = 0.0001 ! ! R10 R(3,13) 1.1003 -DE/DX = 0.0001 ! ! R11 R(4,5) 1.5341 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1003 -DE/DX = 0.0001 ! ! R13 R(4,15) 1.1003 -DE/DX = 0.0001 ! ! R14 R(5,6) 1.5316 -DE/DX = 0.0002 ! ! R15 R(5,16) 1.0993 -DE/DX = 0.0001 ! ! R16 R(5,17) 1.0993 -DE/DX = 0.0001 ! ! R17 R(6,18) 1.0972 -DE/DX = -0.0001 ! ! R18 R(6,19) 1.0972 -DE/DX = -0.0001 ! ! R19 R(6,20) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.49 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1957 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.1957 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.6408 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.6407 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.484 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2604 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.4805 -DE/DX = 0.0 ! ! A9 A(1,2,11) 109.4804 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1887 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.1885 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9835 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.6262 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.1999 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.1998 -DE/DX = 0.0 ! ! A16 A(4,3,12) 109.2837 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.2837 -DE/DX = 0.0 ! ! A18 A(12,3,13) 105.9637 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.6264 -DE/DX = 0.0 ! ! A20 A(3,4,14) 109.2836 -DE/DX = 0.0 ! ! A21 A(3,4,15) 109.2836 -DE/DX = 0.0 ! ! A22 A(5,4,14) 109.1995 -DE/DX = 0.0 ! ! A23 A(5,4,15) 109.2001 -DE/DX = 0.0 ! ! A24 A(14,4,15) 105.9636 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.2602 -DE/DX = 0.0 ! ! A26 A(4,5,16) 109.1885 -DE/DX = 0.0 ! ! A27 A(4,5,17) 109.1887 -DE/DX = 0.0 ! ! A28 A(6,5,16) 109.4807 -DE/DX = -0.0001 ! ! A29 A(6,5,17) 109.4805 -DE/DX = 0.0 ! ! A30 A(16,5,17) 105.9834 -DE/DX = 0.0 ! ! A31 A(5,6,18) 111.1956 -DE/DX = 0.0 ! ! A32 A(5,6,19) 111.1958 -DE/DX = 0.0 ! ! A33 A(5,6,20) 111.4901 -DE/DX = 0.0 ! ! A34 A(18,6,19) 107.484 -DE/DX = 0.0 ! ! A35 A(18,6,20) 107.6407 -DE/DX = 0.0 ! ! A36 A(19,6,20) 107.6408 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9968 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) 57.894 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) -57.8878 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 59.871 -DE/DX = 0.0 ! ! D5 D(8,1,2,10) -62.2383 -DE/DX = 0.0 ! ! D6 D(8,1,2,11) -178.0201 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -59.8647 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 178.0261 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) 62.2443 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.003 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) -57.7195 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 57.7257 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -57.7251 -DE/DX = 0.0 ! ! D14 D(10,2,3,12) 64.5524 -DE/DX = 0.0 ! ! D15 D(10,2,3,13) 179.9976 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 57.7313 -DE/DX = 0.0 ! ! D17 D(11,2,3,12) -179.9911 -DE/DX = 0.0 ! ! D18 D(11,2,3,13) -64.546 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -180.0002 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) 57.7691 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) -57.7687 -DE/DX = 0.0 ! ! D22 D(12,3,4,5) 57.7686 -DE/DX = 0.0 ! ! D23 D(12,3,4,14) -64.4621 -DE/DX = 0.0 ! ! D24 D(12,3,4,15) -179.9998 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -57.7693 -DE/DX = 0.0 ! ! D26 D(13,3,4,14) -180.0 -DE/DX = 0.0 ! ! D27 D(13,3,4,15) 64.4623 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -180.0043 -DE/DX = 0.0 ! ! D29 D(3,4,5,16) -57.7324 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 57.7239 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) -57.7271 -DE/DX = 0.0 ! ! D32 D(14,4,5,16) 64.5448 -DE/DX = 0.0 ! ! D33 D(14,4,5,17) -179.9989 -DE/DX = 0.0 ! ! D34 D(15,4,5,6) 57.7179 -DE/DX = 0.0 ! ! D35 D(15,4,5,16) 179.9898 -DE/DX = 0.0 ! ! D36 D(15,4,5,17) -64.5539 -DE/DX = 0.0 ! ! D37 D(4,5,6,18) 59.8577 -DE/DX = 0.0 ! ! D38 D(4,5,6,19) -59.8779 -DE/DX = 0.0 ! ! D39 D(4,5,6,20) 179.9898 -DE/DX = 0.0 ! ! D40 D(16,5,6,18) -62.2513 -DE/DX = 0.0 ! ! D41 D(16,5,6,19) 178.0131 -DE/DX = 0.0 ! ! D42 D(16,5,6,20) 57.8807 -DE/DX = 0.0 ! ! D43 D(17,5,6,18) -178.0331 -DE/DX = 0.0 ! ! D44 D(17,5,6,19) 62.2313 -DE/DX = 0.0 ! ! D45 D(17,5,6,20) -57.9011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||Hexane (CH 3(CH2)4CH3)||0,1|C,-1.7738788544,-2.6997586525,0.0001477013|C,-0.45729 53488,-1.9171385015,0.0000894746|C,-0.6566925821,-0.3960505043,0.00006 20694|C,0.6566851654,0.396054219,-0.0000698263|C,0.4572956436,1.917142 83,-0.0001028598|C,1.7738845269,2.699752318,-0.0001284015|H,-1.5978967 174,-3.7816880896,0.0002237703|H,-2.377268962,-2.4610977887,-0.8845887 798|H,-2.3772633125,-2.4609742985,0.8848552686|H,0.1392895046,-2.20336 089,-0.8777731675|H,0.1393409298,-2.2033193774,0.8779304606|H,-1.25397 5088,-0.1094257568,-0.8784014004|H,-1.2538257657,-0.1093780299,0.87861 0788|H,1.2538173399,0.109380042,-0.8786187786|H,1.2539677245,0.1094261 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 16:18:09 2010.