Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631 G_redo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27121 -0.72791 -0.08034 C -1.27121 0.72791 0.08034 C -0.12096 1.419 0.04884 C -0.12095 -1.419 -0.04884 H -2.23559 -1.20826 -0.226 H -2.23559 1.20825 0.226 H -0.08774 2.4997 0.15954 H -0.08773 -2.4997 -0.15953 C 1.20213 -0.74788 0.18458 H 1.46198 -0.86606 1.25949 H 2.00157 -1.26625 -0.37949 C 1.20213 0.74788 -0.18458 H 1.46197 0.86606 -1.2595 H 2.00156 1.26625 0.37949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 estimate D2E/DX2 ! ! R2 R(1,4) 1.3423 estimate D2E/DX2 ! ! R3 R(1,5) 1.0872 estimate D2E/DX2 ! ! R4 R(2,3) 1.3423 estimate D2E/DX2 ! ! R5 R(2,6) 1.0872 estimate D2E/DX2 ! ! R6 R(3,7) 1.0869 estimate D2E/DX2 ! ! R7 R(3,12) 1.5018 estimate D2E/DX2 ! ! R8 R(4,8) 1.0869 estimate D2E/DX2 ! ! R9 R(4,9) 1.5018 estimate D2E/DX2 ! ! R10 R(9,10) 1.1122 estimate D2E/DX2 ! ! R11 R(9,11) 1.1072 estimate D2E/DX2 ! ! R12 R(9,12) 1.5406 estimate D2E/DX2 ! ! R13 R(12,13) 1.1122 estimate D2E/DX2 ! ! R14 R(12,14) 1.1072 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6098 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9916 estimate D2E/DX2 ! ! A3 A(4,1,5) 122.3985 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6097 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9916 estimate D2E/DX2 ! ! A6 A(3,2,6) 122.3986 estimate D2E/DX2 ! ! A7 A(2,3,7) 122.395 estimate D2E/DX2 ! ! A8 A(2,3,12) 121.9061 estimate D2E/DX2 ! ! A9 A(7,3,12) 115.6736 estimate D2E/DX2 ! ! A10 A(1,4,8) 122.395 estimate D2E/DX2 ! ! A11 A(1,4,9) 121.9061 estimate D2E/DX2 ! ! A12 A(8,4,9) 115.6735 estimate D2E/DX2 ! ! A13 A(4,9,10) 107.9728 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.3463 estimate D2E/DX2 ! ! A15 A(4,9,12) 113.3666 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.8991 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5576 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4176 estimate D2E/DX2 ! ! A19 A(3,12,9) 113.3666 estimate D2E/DX2 ! ! A20 A(3,12,13) 107.9728 estimate D2E/DX2 ! ! A21 A(3,12,14) 110.3462 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.5576 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.4176 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.8992 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 10.642 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -169.2248 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -169.2248 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 10.9084 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.662 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 1.5733 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.4786 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -178.5673 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.6622 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 1.5735 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.4784 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -178.5671 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -23.4156 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 98.1532 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -146.5405 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 158.375 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -80.0562 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 35.2501 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 98.1534 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -146.5403 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -23.4154 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -80.056 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 35.2503 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 158.3752 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 32.6428 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -88.0342 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 156.2774 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -88.0342 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 151.2888 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 35.6004 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 156.2774 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 35.6005 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -80.0879 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271211 -0.727909 -0.080341 2 6 0 -1.271214 0.727906 0.080341 3 6 0 -0.120957 1.419004 0.048838 4 6 0 -0.120953 -1.419004 -0.048837 5 1 0 -2.235588 -1.208261 -0.226000 6 1 0 -2.235592 1.208254 0.225998 7 1 0 -0.087738 2.499703 0.159538 8 1 0 -0.087731 -2.499703 -0.159534 9 6 0 1.202133 -0.747880 0.184583 10 1 0 1.461975 -0.866057 1.259494 11 1 0 2.001568 -1.266245 -0.379492 12 6 0 1.202130 0.747883 -0.184584 13 1 0 1.461969 0.866060 -1.259495 14 1 0 2.001565 1.266251 0.379490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464656 0.000000 3 C 2.439059 1.342274 0.000000 4 C 1.342274 2.439059 2.839688 0.000000 5 H 1.087188 2.184629 3.383744 2.132482 0.000000 6 H 2.184628 1.087187 2.132483 3.383743 2.458424 7 H 3.446104 2.132171 1.086862 3.924384 4.302429 8 H 2.132170 3.446104 3.924384 1.086861 2.507096 9 C 2.487572 2.882058 2.542515 1.501815 3.492629 10 H 3.047056 3.376602 3.031974 2.126768 3.999471 11 H 3.330222 3.859946 3.449513 2.153547 4.240332 12 C 2.882056 2.487572 1.501815 2.542514 3.955518 13 H 3.376598 3.047054 2.126767 3.031972 4.363811 14 H 3.859946 3.330223 2.153547 3.449513 4.944016 6 7 8 9 10 6 H 0.000000 7 H 2.507097 0.000000 8 H 4.302428 5.009578 0.000000 9 C 3.955519 3.494451 2.202510 0.000000 10 H 4.363815 3.865211 2.661584 1.112168 0.000000 11 H 4.944015 4.340290 2.436179 1.107239 1.771323 12 C 3.492628 2.202511 3.494450 1.540646 2.181211 13 H 3.999468 2.661585 3.865210 2.181210 3.057047 14 H 4.240333 2.436179 4.340290 2.175731 2.369030 11 12 13 14 11 H 0.000000 12 C 2.175730 0.000000 13 H 2.369029 1.112167 0.000000 14 H 2.643783 1.107240 1.771324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271205 0.727920 0.080341 2 6 0 -1.271220 -0.727895 -0.080341 3 6 0 -0.120969 -1.419003 -0.048838 4 6 0 -0.120941 1.419005 0.048837 5 1 0 -2.235578 1.208280 0.226000 6 1 0 -2.235602 -1.208235 -0.225998 7 1 0 -0.087759 -2.499702 -0.159538 8 1 0 -0.087710 2.499704 0.159534 9 6 0 1.202139 0.747870 -0.184583 10 1 0 1.461982 0.866045 -1.259494 11 1 0 2.001579 1.266228 0.379492 12 6 0 1.202124 -0.747893 0.184584 13 1 0 1.461962 -0.866072 1.259495 14 1 0 2.001555 -1.266268 -0.379490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833248 5.0088016 2.6463269 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.402229041368 1.375568713470 0.151822444294 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 -2.402229041368 1.375568713470 0.151822444294 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 -2.402229041368 1.375568713470 0.151822444294 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.402229041368 1.375568713470 0.151822444294 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.402257578233 -1.375522936535 -0.151822530190 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 -2.402257578233 -1.375522936535 -0.151822530190 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 -2.402257578233 -1.375522936535 -0.151822530190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.402257578233 -1.375522936535 -0.151822530190 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.228597721519 -2.681526955510 -0.092290487826 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 -0.228597721519 -2.681526955510 -0.092290487826 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 -0.228597721519 -2.681526955510 -0.092290487826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.228597721519 -2.681526955510 -0.092290487826 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.228545583683 2.681530927180 0.092288512203 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 -0.228545583683 2.681530927180 0.092288512203 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 -0.228545583683 2.681530927180 0.092288512203 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.228545583683 2.681530927180 0.092288512203 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.224629914874 2.283317589087 0.427078063084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.224629914874 2.283317589087 0.427078063084 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.224675431972 -2.283233956703 -0.427074369528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.224675431972 -2.283233956703 -0.427074369528 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.165839884543 -4.723752619321 -0.301483170737 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.165839884543 -4.723752619321 -0.301483170737 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.165748126669 4.723755547348 0.301475525935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.165748126669 4.723755547348 0.301475525935 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.271714064587 1.413269583215 -0.348811361735 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 C9 Shell 26 SP 3 bf 70 - 73 2.271714064587 1.413269583215 -0.348811361735 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 C9 Shell 27 SP 1 bf 74 - 77 2.271714064587 1.413269583215 -0.348811361735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.271714064587 1.413269583215 -0.348811361735 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.762746138695 1.636587666861 -2.380098768961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.762746138695 1.636587666861 -2.380098768961 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.782435417965 2.392824912670 0.717135906673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.782435417965 2.392824912670 0.717135906673 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.271684900226 -1.413312846344 0.348813165564 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 C12 Shell 34 SP 3 bf 89 - 92 2.271684900226 -1.413312846344 0.348813165564 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 C12 Shell 35 SP 1 bf 93 - 96 2.271684900226 -1.413312846344 0.348813165564 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.271684900226 -1.413312846344 0.348813165564 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.762707592549 -1.636639093048 2.380100572790 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 2.762707592549 -1.636639093048 2.380100572790 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.782389968784 -2.392898959746 -0.717132213117 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 3.782389968784 -2.392898959746 -0.717132213117 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3743020309 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.417422187 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58447 -0.50004 -0.47831 -0.44085 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36355 -0.32909 -0.31185 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09758 0.13412 0.13700 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17484 0.19444 0.21600 Alpha virt. eigenvalues -- 0.23694 0.26270 0.26643 0.34701 0.42525 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52889 0.54720 0.58425 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61081 0.63700 0.64828 Alpha virt. eigenvalues -- 0.65613 0.66084 0.71689 0.73290 0.76722 Alpha virt. eigenvalues -- 0.83291 0.85244 0.85693 0.86747 0.87675 Alpha virt. eigenvalues -- 0.90706 0.91012 0.93846 0.94478 0.96801 Alpha virt. eigenvalues -- 1.04690 1.06102 1.07642 1.16834 1.23550 Alpha virt. eigenvalues -- 1.34779 1.36551 1.41145 1.49508 1.51542 Alpha virt. eigenvalues -- 1.58315 1.62069 1.72415 1.75265 1.85144 Alpha virt. eigenvalues -- 1.87241 1.87528 1.93262 1.96224 2.00912 Alpha virt. eigenvalues -- 2.04287 2.06402 2.16612 2.19663 2.21808 Alpha virt. eigenvalues -- 2.23963 2.33843 2.36174 2.39480 2.51283 Alpha virt. eigenvalues -- 2.54002 2.56766 2.61867 2.67865 2.69148 Alpha virt. eigenvalues -- 2.74925 2.96035 3.20052 4.09492 4.16571 Alpha virt. eigenvalues -- 4.17127 4.36368 4.39081 4.62034 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18633 -10.18613 -10.18067 -10.18066 -10.17818 1 1 C 1S 0.00049 0.00100 0.11556 0.10606 0.69203 2 2S -0.00012 0.00018 0.00526 0.00488 0.03440 3 2PX -0.00011 0.00000 -0.00024 -0.00024 0.00010 4 2PY 0.00001 -0.00004 -0.00004 -0.00019 0.00007 5 2PZ 0.00000 0.00005 0.00002 0.00000 0.00000 6 3S 0.00038 -0.00280 0.00222 0.00354 -0.00820 7 3PX 0.00013 -0.00131 0.00154 0.00240 -0.00130 8 3PY 0.00035 0.00147 0.00024 0.00019 -0.00070 9 3PZ 0.00001 0.00014 -0.00018 -0.00017 0.00010 10 4XX 0.00000 0.00005 -0.00126 -0.00118 -0.00650 11 4YY 0.00002 0.00002 -0.00130 -0.00119 -0.00680 12 4ZZ -0.00010 0.00005 -0.00126 -0.00113 -0.00676 13 4XY 0.00004 0.00001 -0.00007 -0.00001 0.00007 14 4XZ -0.00001 -0.00002 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00001 0.00000 -0.00001 -0.00002 16 2 C 1S 0.00049 -0.00100 0.11900 -0.10217 0.69201 17 2S -0.00012 -0.00018 0.00542 -0.00471 0.03440 18 2PX -0.00011 0.00000 -0.00025 0.00023 0.00010 19 2PY -0.00001 -0.00004 0.00004 -0.00019 -0.00007 20 2PZ 0.00000 0.00005 -0.00002 0.00000 0.00000 21 3S 0.00038 0.00280 0.00234 -0.00347 -0.00820 22 3PX 0.00013 0.00131 0.00162 -0.00235 -0.00130 23 3PY -0.00035 0.00147 -0.00025 0.00018 0.00070 24 3PZ -0.00001 0.00014 0.00018 -0.00016 -0.00010 25 4XX 0.00000 -0.00005 -0.00129 0.00114 -0.00650 26 4YY 0.00002 -0.00002 -0.00134 0.00114 -0.00680 27 4ZZ -0.00010 -0.00005 -0.00129 0.00109 -0.00676 28 4XY -0.00004 0.00001 0.00007 0.00000 -0.00007 29 4XZ 0.00001 -0.00002 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00001 0.00000 0.00001 -0.00002 31 3 C 1S 0.01563 -0.01657 0.70332 -0.68244 -0.11765 32 2S 0.00050 -0.00063 0.03497 -0.03403 -0.00633 33 2PX -0.00015 0.00007 0.00010 -0.00013 0.00021 34 2PY -0.00014 0.00001 0.00009 -0.00012 -0.00021 35 2PZ 0.00000 0.00003 0.00002 -0.00004 -0.00002 36 3S 0.00313 -0.00515 -0.01040 0.01120 0.00525 37 3PX 0.00192 -0.00167 -0.00010 0.00006 -0.00117 38 3PY 0.00123 -0.00216 -0.00162 0.00202 0.00155 39 3PZ 0.00025 -0.00037 -0.00029 0.00020 0.00010 40 4XX -0.00044 0.00041 -0.00649 0.00635 0.00090 41 4YY -0.00023 0.00027 -0.00659 0.00638 0.00098 42 4ZZ -0.00033 0.00025 -0.00679 0.00653 0.00100 43 4XY -0.00008 0.00011 -0.00012 0.00010 0.00002 44 4XZ -0.00002 0.00005 0.00001 -0.00003 -0.00001 45 4YZ -0.00004 -0.00004 0.00001 -0.00001 0.00000 46 4 C 1S 0.01563 0.01657 0.68030 0.70539 -0.11766 47 2S 0.00050 0.00063 0.03382 0.03517 -0.00633 48 2PX -0.00015 -0.00007 0.00010 0.00013 0.00021 49 2PY 0.00014 0.00001 -0.00009 -0.00012 0.00021 50 2PZ 0.00000 0.00003 -0.00002 -0.00004 0.00002 51 3S 0.00313 0.00515 -0.01002 -0.01154 0.00525 52 3PX 0.00192 0.00167 -0.00010 -0.00006 -0.00117 53 3PY -0.00123 -0.00216 0.00155 0.00208 -0.00155 54 3PZ -0.00025 -0.00037 0.00029 0.00021 -0.00010 55 4XX -0.00044 -0.00041 -0.00627 -0.00656 0.00090 56 4YY -0.00023 -0.00027 -0.00637 -0.00660 0.00098 57 4ZZ -0.00033 -0.00025 -0.00657 -0.00675 0.00100 58 4XY 0.00008 0.00011 0.00012 0.00010 -0.00002 59 4XZ 0.00002 0.00005 -0.00001 -0.00003 0.00001 60 4YZ -0.00004 0.00004 0.00001 0.00002 0.00000 61 5 H 1S -0.00003 -0.00007 -0.00006 -0.00002 -0.00032 62 2S 0.00011 -0.00040 0.00052 0.00053 0.00115 63 6 H 1S -0.00003 0.00007 -0.00006 0.00001 -0.00032 64 2S 0.00011 0.00040 0.00054 -0.00051 0.00115 65 7 H 1S -0.00008 0.00004 -0.00030 0.00028 0.00003 66 2S 0.00035 -0.00029 0.00108 -0.00096 0.00009 67 8 H 1S -0.00008 -0.00004 -0.00029 -0.00029 0.00003 68 2S 0.00035 0.00029 0.00105 0.00099 0.00009 69 9 C 1S 0.70189 0.70214 -0.01542 -0.01695 0.00213 70 2S 0.03525 0.03579 -0.00098 -0.00095 0.00006 71 2PX -0.00006 -0.00004 0.00020 0.00012 0.00004 72 2PY 0.00004 -0.00005 0.00004 -0.00012 -0.00001 73 2PZ -0.00003 0.00003 0.00001 -0.00012 0.00002 74 3S -0.01079 -0.01911 0.00258 0.00370 -0.00062 75 3PX 0.00093 0.00150 -0.00150 -0.00159 0.00027 76 3PY -0.00118 0.00224 0.00009 0.00016 0.00001 77 3PZ 0.00016 -0.00088 -0.00016 0.00072 -0.00013 78 4XX -0.00643 -0.00621 -0.00009 -0.00008 0.00004 79 4YY -0.00663 -0.00604 -0.00003 -0.00003 0.00002 80 4ZZ -0.00634 -0.00613 0.00006 0.00012 -0.00004 81 4XY 0.00003 -0.00001 0.00014 0.00012 -0.00004 82 4XZ 0.00002 0.00006 0.00004 0.00002 -0.00002 83 4YZ 0.00009 -0.00002 -0.00005 -0.00002 0.00002 84 10 H 1S -0.00007 0.00025 -0.00020 -0.00012 0.00001 85 2S 0.00205 0.00191 0.00015 0.00052 -0.00008 86 11 H 1S -0.00006 0.00018 -0.00001 -0.00010 0.00002 87 2S 0.00177 0.00206 0.00040 -0.00010 0.00007 88 12 C 1S 0.70196 -0.70207 -0.01597 0.01643 0.00213 89 2S 0.03526 -0.03578 -0.00101 0.00091 0.00006 90 2PX -0.00006 0.00004 0.00020 -0.00011 0.00004 91 2PY -0.00004 -0.00005 -0.00003 -0.00012 0.00001 92 2PZ 0.00003 0.00003 0.00000 -0.00012 -0.00002 93 3S -0.01079 0.01911 0.00270 -0.00361 -0.00062 94 3PX 0.00093 -0.00150 -0.00155 0.00154 0.00027 95 3PY 0.00118 0.00224 -0.00009 0.00016 -0.00001 96 3PZ -0.00016 -0.00088 0.00014 0.00072 0.00013 97 4XX -0.00643 0.00621 -0.00009 0.00008 0.00004 98 4YY -0.00663 0.00604 -0.00003 0.00002 0.00002 99 4ZZ -0.00634 0.00613 0.00006 -0.00012 -0.00004 100 4XY -0.00003 -0.00001 -0.00015 0.00012 0.00004 101 4XZ -0.00002 0.00006 -0.00005 0.00002 0.00002 102 4YZ 0.00009 0.00002 -0.00005 0.00002 0.00002 103 13 H 1S -0.00007 -0.00025 -0.00020 0.00011 0.00001 104 2S 0.00205 -0.00191 0.00017 -0.00051 -0.00008 105 14 H 1S -0.00006 -0.00018 -0.00001 0.00010 0.00002 106 2S 0.00177 -0.00206 0.00039 0.00011 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61221 1 1 C 1S -0.69437 -0.09460 0.10665 0.07112 0.08166 2 2S -0.03508 0.18050 -0.20837 -0.14125 -0.16625 3 2PX -0.00019 0.05321 0.00148 -0.06320 -0.01276 4 2PY 0.00030 -0.02130 0.04048 -0.08254 -0.10011 5 2PZ 0.00003 -0.00606 0.00473 -0.00072 -0.01324 6 3S 0.01776 0.11778 -0.15101 -0.09258 -0.12213 7 3PX 0.00407 0.00427 0.01018 0.01018 0.02884 8 3PY -0.00310 -0.00420 0.00770 -0.01914 -0.02990 9 3PZ -0.00057 -0.00032 0.00006 -0.00161 -0.00662 10 4XX 0.00622 0.00285 0.00108 -0.00650 -0.00382 11 4YY 0.00607 0.00287 -0.00517 0.00716 0.00766 12 4ZZ 0.00650 -0.01027 0.01054 0.00639 0.00662 13 4XY -0.00016 0.00053 0.00090 -0.00511 0.00013 14 4XZ 0.00000 -0.00116 0.00116 0.00107 0.00078 15 4YZ -0.00006 0.00143 -0.00213 0.00023 0.00007 16 2 C 1S 0.69439 -0.09460 0.10665 -0.07112 -0.08167 17 2S 0.03508 0.18050 -0.20837 0.14125 0.16626 18 2PX 0.00019 0.05321 0.00148 0.06320 0.01276 19 2PY 0.00030 0.02130 -0.04048 -0.08254 -0.10011 20 2PZ 0.00003 0.00606 -0.00473 -0.00072 -0.01324 21 3S -0.01776 0.11778 -0.15101 0.09258 0.12213 22 3PX -0.00407 0.00427 0.01018 -0.01018 -0.02884 23 3PY -0.00310 0.00420 -0.00770 -0.01914 -0.02990 24 3PZ -0.00057 0.00032 -0.00006 -0.00161 -0.00662 25 4XX -0.00622 0.00285 0.00108 0.00650 0.00382 26 4YY -0.00607 0.00287 -0.00517 -0.00716 -0.00766 27 4ZZ -0.00650 -0.01027 0.01054 -0.00639 -0.00662 28 4XY -0.00016 -0.00053 -0.00090 -0.00511 0.00013 29 4XZ 0.00000 0.00116 -0.00116 0.00107 0.00078 30 4YZ 0.00006 0.00143 -0.00213 -0.00023 -0.00007 31 3 C 1S -0.10449 -0.09345 0.01371 -0.12703 -0.01629 32 2S -0.00568 0.17797 -0.02665 0.24752 0.03183 33 2PX 0.00014 -0.00902 0.11130 -0.01550 -0.17695 34 2PY -0.00015 0.05393 -0.01227 0.01929 0.00992 35 2PZ 0.00001 0.00480 0.00836 0.00447 -0.02482 36 3S 0.00857 0.11453 -0.02388 0.19632 0.04511 37 3PX -0.00106 0.00190 0.01988 0.00159 -0.04358 38 3PY 0.00328 0.00372 -0.00462 -0.00224 0.00773 39 3PZ 0.00016 0.00038 0.00141 0.00040 -0.00629 40 4XX 0.00067 0.00322 0.00218 0.00281 -0.00229 41 4YY 0.00077 0.00207 -0.00012 0.00072 0.00003 42 4ZZ 0.00088 -0.00996 0.00166 -0.01210 -0.00186 43 4XY 0.00005 -0.00092 0.00963 -0.00153 -0.00825 44 4XZ -0.00003 0.00143 0.00122 0.00184 -0.00178 45 4YZ -0.00001 0.00130 0.00062 0.00177 -0.00138 46 4 C 1S 0.10449 -0.09345 0.01371 0.12703 0.01629 47 2S 0.00568 0.17797 -0.02665 -0.24752 -0.03183 48 2PX -0.00014 -0.00902 0.11130 0.01550 0.17695 49 2PY -0.00015 -0.05393 0.01226 0.01929 0.00991 50 2PZ 0.00001 -0.00480 -0.00836 0.00447 -0.02482 51 3S -0.00857 0.11453 -0.02387 -0.19632 -0.04511 52 3PX 0.00106 0.00190 0.01988 -0.00159 0.04358 53 3PY 0.00328 -0.00372 0.00462 -0.00224 0.00773 54 3PZ 0.00016 -0.00038 -0.00141 0.00040 -0.00629 55 4XX -0.00067 0.00322 0.00218 -0.00281 0.00229 56 4YY -0.00077 0.00207 -0.00012 -0.00072 -0.00003 57 4ZZ -0.00088 -0.00996 0.00166 0.01210 0.00186 58 4XY 0.00005 0.00092 -0.00963 -0.00153 -0.00825 59 4XZ -0.00003 -0.00143 -0.00122 0.00184 -0.00178 60 4YZ 0.00001 0.00130 0.00062 -0.00177 0.00138 61 5 H 1S 0.00031 0.03719 -0.06377 -0.03935 -0.07809 62 2S -0.00038 0.00395 -0.01384 -0.00178 -0.02240 63 6 H 1S -0.00031 0.03719 -0.06377 0.03935 0.07809 64 2S 0.00038 0.00395 -0.01384 0.00178 0.02240 65 7 H 1S 0.00007 0.03730 -0.00381 0.07614 0.00677 66 2S 0.00029 0.00380 -0.00142 0.01651 0.00275 67 8 H 1S -0.00007 0.03730 -0.00381 -0.07614 -0.00677 68 2S -0.00029 0.00380 -0.00142 -0.01651 -0.00275 69 9 C 1S -0.00158 -0.08890 -0.11037 0.06494 -0.09969 70 2S -0.00028 0.16583 0.21369 -0.12520 0.20104 71 2PX -0.00004 -0.03812 0.02304 0.04490 0.01753 72 2PY 0.00000 -0.01952 -0.03976 -0.06589 0.09943 73 2PZ -0.00002 0.01077 0.00825 -0.00043 -0.02958 74 3S 0.00343 0.13041 0.18392 -0.10934 0.19908 75 3PX -0.00111 -0.00741 0.01052 0.00691 0.01097 76 3PY -0.00059 -0.00399 -0.00529 -0.01485 0.03773 77 3PZ 0.00049 -0.00117 0.00154 0.00203 -0.01320 78 4XX -0.00009 0.00180 -0.00533 -0.00610 -0.00042 79 4YY -0.00005 0.00131 0.00352 0.00675 -0.01030 80 4ZZ -0.00004 -0.00319 0.00002 0.00075 0.00399 81 4XY 0.00001 -0.00046 0.00175 0.00408 0.00252 82 4XZ -0.00002 -0.00094 0.00126 0.00099 0.00146 83 4YZ -0.00004 -0.00087 -0.00149 -0.00243 0.00407 84 10 H 1S -0.00010 0.04224 0.06652 -0.03888 0.09243 85 2S 0.00014 0.00201 0.01521 -0.00591 0.03348 86 11 H 1S -0.00008 0.03979 0.07056 -0.04055 0.09371 87 2S -0.00012 0.00520 0.01518 -0.00874 0.03608 88 12 C 1S 0.00158 -0.08890 -0.11037 -0.06494 0.09969 89 2S 0.00028 0.16583 0.21369 0.12520 -0.20104 90 2PX 0.00004 -0.03812 0.02305 -0.04491 -0.01753 91 2PY 0.00000 0.01952 0.03976 -0.06589 0.09943 92 2PZ -0.00002 -0.01077 -0.00825 -0.00043 -0.02958 93 3S -0.00343 0.13041 0.18392 0.10935 -0.19908 94 3PX 0.00111 -0.00741 0.01052 -0.00691 -0.01096 95 3PY -0.00059 0.00399 0.00529 -0.01485 0.03773 96 3PZ 0.00049 0.00117 -0.00154 0.00203 -0.01320 97 4XX 0.00009 0.00180 -0.00533 0.00610 0.00042 98 4YY 0.00005 0.00131 0.00352 -0.00675 0.01030 99 4ZZ 0.00004 -0.00319 0.00002 -0.00075 -0.00399 100 4XY 0.00001 0.00046 -0.00175 0.00408 0.00252 101 4XZ -0.00002 0.00094 -0.00126 0.00099 0.00146 102 4YZ 0.00004 -0.00087 -0.00149 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51 3S -3.00405 1.35335 -0.15984 -0.73263 -1.78521 52 3PX 0.05474 -0.58147 1.00614 1.43765 -0.16979 53 3PY 1.22233 -0.56808 0.00245 0.05653 0.85187 54 3PZ 0.16896 -0.05277 -0.07935 -0.22469 0.09920 55 4XX -0.21557 0.68301 0.29632 -0.13850 -0.62313 56 4YY -0.23375 -0.34924 -0.40771 -0.04569 0.50562 57 4ZZ 0.39465 -0.41666 -0.00544 0.09936 0.22908 58 4XY -0.03752 0.42108 -0.68191 -0.68655 0.05428 59 4XZ -0.00404 0.05527 -0.10102 -0.02803 0.13896 60 4YZ -0.10765 -0.00880 -0.01545 0.08040 0.01790 61 5 H 1S -0.09958 -0.06199 -0.18075 0.00715 0.29052 62 2S 0.38783 -0.07425 0.10628 0.01244 0.09941 63 6 H 1S 0.09958 -0.06199 -0.18075 -0.00715 -0.29052 64 2S -0.38783 -0.07424 0.10628 -0.01244 -0.09941 65 7 H 1S -0.15193 0.16008 0.21714 -0.04080 0.22389 66 2S 0.31253 0.03317 -0.09602 -0.00752 0.03999 67 8 H 1S 0.15193 0.16008 0.21714 0.04080 -0.22389 68 2S -0.31253 0.03318 -0.09601 0.00752 -0.03999 69 9 C 1S 0.01122 0.01256 0.04065 -0.00199 -0.04645 70 2S -0.19410 -0.01793 -0.10955 -0.00234 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0.13439 91 2PY 0.23114 0.09810 0.09654 -0.14952 0.06510 92 2PZ -0.03774 0.01890 0.03740 0.00370 0.02635 93 3S -0.75357 -0.15741 -0.76877 0.22433 -1.45205 94 3PX 0.72067 0.11447 0.38354 -0.52944 0.40324 95 3PY 0.60606 -0.11563 0.26347 -0.77416 -0.05135 96 3PZ 0.04548 -0.12855 0.08949 0.06957 0.15590 97 4XX -0.55999 0.09452 -0.19144 0.36845 0.01791 98 4YY 0.60194 -0.15992 0.08229 -0.36397 -0.06016 99 4ZZ -0.13244 0.12325 0.19634 0.02656 0.16529 100 4XY -0.09335 -0.16169 -0.33476 0.12390 -0.36788 101 4XZ -0.09052 -0.11277 -0.17916 0.07469 -0.03776 102 4YZ -0.25707 -0.15978 -0.04720 0.14800 0.00306 103 13 H 1S 0.07823 -0.01092 -0.00522 -0.03289 0.01154 104 2S -0.03991 0.05791 -0.00893 0.00770 0.02599 105 14 H 1S 0.10645 -0.08076 -0.07922 -0.01901 -0.03161 106 2S 0.03530 0.00366 -0.01538 0.02216 0.12839 101 102 103 104 105 V V V V V Eigenvalues -- 4.09492 4.16571 4.17127 4.36368 4.39081 1 1 C 1S -0.26881 0.14338 0.19149 0.08647 0.24382 2 2S 1.78569 -0.95065 -1.03648 -0.44284 -1.42752 3 2PX 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-0.07382 -0.03067 0.07095 64 2S -0.23410 -0.08891 0.08407 0.04323 -0.13596 65 7 H 1S 0.08174 0.12137 0.07264 0.07890 -0.02866 66 2S -0.14580 -0.20297 -0.08889 -0.14044 0.00939 67 8 H 1S 0.08174 -0.12137 0.07264 0.07890 0.02866 68 2S -0.14580 0.20296 -0.08889 -0.14044 -0.00939 69 9 C 1S -0.10928 0.10173 -0.26799 0.21110 -0.25159 70 2S 0.65548 -0.47952 1.46585 -1.14481 1.35282 71 2PX -0.04869 0.05336 0.01454 -0.09647 0.02202 72 2PY -0.00695 -0.06340 -0.02082 0.03427 0.06109 73 2PZ 0.00102 -0.02263 0.00842 0.00719 -0.01439 74 3S 0.37546 -0.49106 1.04320 -1.31484 1.70485 75 3PX 0.07368 -0.07372 0.01542 0.23961 -0.01043 76 3PY 0.07785 0.08847 0.09992 -0.06729 -0.11136 77 3PZ 0.06348 0.06809 -0.03010 0.05085 0.00407 78 4XX -0.38012 0.24193 -0.99017 0.92793 -0.91076 79 4YY -0.36694 0.38554 -0.88877 0.76198 -1.08015 80 4ZZ -0.42420 0.39048 -1.04272 0.77949 -0.93639 81 4XY -0.04470 0.08147 -0.02232 -0.11038 0.00122 82 4XZ -0.01355 0.02399 -0.01692 -0.03960 -0.00471 83 4YZ -0.00639 -0.02838 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0.00000 0.00000 0.00000 0.07756 96 3PZ 0.00000 0.10478 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00057 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00313 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00014 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00088 0.08808 0.02959 0.00407 0.00077 104 2S 0.00051 0.05922 0.00338 0.00345 0.00069 105 14 H 1S 0.02060 0.02569 0.03159 0.03237 0.01346 106 2S 0.01409 0.01762 0.00887 0.03137 0.01389 96 97 98 99 100 96 3PZ 0.08548 97 4XX 0.00000 0.00114 98 4YY 0.00000 -0.00005 0.00124 99 4ZZ 0.00000 -0.00014 -0.00018 0.00168 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00119 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.05960 -0.00090 -0.00094 0.00662 0.00002 104 2S 0.06168 -0.00231 -0.00235 0.00642 0.00000 105 14 H 1S 0.01557 0.00141 -0.00052 -0.00037 0.00207 106 2S 0.01641 0.00219 -0.00056 -0.00096 0.00046 101 102 103 104 105 101 4XZ 0.00094 102 4YZ 0.00000 0.00066 103 13 H 1S 0.00083 0.00021 0.21300 104 2S 0.00025 0.00006 0.11496 0.16683 105 14 H 1S 0.00214 0.00099 -0.00043 -0.00758 0.21419 106 2S 0.00050 0.00022 -0.00719 -0.02267 0.11420 106 106 2S 0.15838 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70838 3 2PX 0.76080 4 2PY 0.73436 5 2PZ 0.57777 6 3S 0.50169 7 3PX 0.19967 8 3PY 0.19935 9 3PZ 0.43312 10 4XX 0.01116 11 4YY 0.00135 12 4ZZ -0.02373 13 4XY 0.01178 14 4XZ 0.00373 15 4YZ 0.00530 16 2 C 1S 1.99184 17 2S 0.70838 18 2PX 0.76080 19 2PY 0.73436 20 2PZ 0.57777 21 3S 0.50169 22 3PX 0.19967 23 3PY 0.19935 24 3PZ 0.43312 25 4XX 0.01116 26 4YY 0.00135 27 4ZZ -0.02373 28 4XY 0.01178 29 4XZ 0.00373 30 4YZ 0.00530 31 3 C 1S 1.99186 32 2S 0.70819 33 2PX 0.74660 34 2PY 0.73951 35 2PZ 0.56640 36 3S 0.52844 37 3PX 0.17774 38 3PY 0.23345 39 3PZ 0.41766 40 4XX 0.00061 41 4YY 0.01392 42 4ZZ -0.02388 43 4XY 0.00956 44 4XZ 0.00669 45 4YZ 0.00182 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74660 49 2PY 0.73951 50 2PZ 0.56640 51 3S 0.52844 52 3PX 0.17774 53 3PY 0.23345 54 3PZ 0.41766 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00669 60 4YZ 0.00182 61 5 H 1S 0.53372 62 2S 0.34368 63 6 H 1S 0.53372 64 2S 0.34368 65 7 H 1S 0.53325 66 2S 0.34185 67 8 H 1S 0.53325 68 2S 0.34185 69 9 C 1S 1.99209 70 2S 0.67956 71 2PX 0.70647 72 2PY 0.69336 73 2PZ 0.70837 74 3S 0.59899 75 3PX 0.30009 76 3PY 0.25673 77 3PZ 0.33751 78 4XX 0.00061 79 4YY -0.00258 80 4ZZ 0.00640 81 4XY 0.00980 82 4XZ 0.00713 83 4YZ 0.00530 84 10 H 1S 0.52379 85 2S 0.32863 86 11 H 1S 0.52699 87 2S 0.33313 88 12 C 1S 1.99209 89 2S 0.67956 90 2PX 0.70647 91 2PY 0.69336 92 2PZ 0.70837 93 3S 0.59899 94 3PX 0.30009 95 3PY 0.25673 96 3PZ 0.33751 97 4XX 0.00061 98 4YY -0.00258 99 4ZZ 0.00640 100 4XY 0.00980 101 4XZ 0.00713 102 4YZ 0.00530 103 13 H 1S 0.52379 104 2S 0.32863 105 14 H 1S 0.52699 106 2S 0.33313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825948 0.429195 -0.031660 0.670232 0.361992 -0.049162 2 C 0.429195 4.825949 0.670232 -0.031660 -0.049162 0.361992 3 C -0.031660 0.670232 4.922822 -0.037676 0.006191 -0.049851 4 C 0.670232 -0.031660 -0.037676 4.922822 -0.049850 0.006191 5 H 0.361992 -0.049162 0.006191 -0.049850 0.615770 -0.005761 6 H -0.049162 0.361992 -0.049851 0.006191 -0.005761 0.615770 7 H 0.005228 -0.035667 0.361650 0.000227 -0.000167 -0.007568 8 H -0.035667 0.005228 0.000227 0.361650 -0.007568 -0.000167 9 C -0.030636 -0.028927 -0.028669 0.372523 0.006349 -0.000089 10 H -0.006256 0.003189 0.001170 -0.041577 -0.000180 0.000013 11 H 0.002300 0.000788 0.003499 -0.030319 -0.000145 0.000009 12 C -0.028927 -0.030636 0.372523 -0.028669 -0.000089 0.006349 13 H 0.003189 -0.006256 -0.041578 0.001170 0.000013 -0.000180 14 H 0.000788 0.002300 -0.030319 0.003499 0.000009 -0.000145 7 8 9 10 11 12 1 C 0.005228 -0.035667 -0.030636 -0.006256 0.002300 -0.028927 2 C -0.035667 0.005228 -0.028927 0.003189 0.000788 -0.030636 3 C 0.361650 0.000227 -0.028669 0.001170 0.003499 0.372523 4 C 0.000227 0.361650 0.372523 -0.041577 -0.030319 -0.028669 5 H -0.000167 -0.007568 0.006349 -0.000180 -0.000145 -0.000089 6 H -0.007568 -0.000167 -0.000089 0.000013 0.000009 0.006349 7 H 0.604643 0.000012 0.004288 -0.000053 -0.000150 -0.055431 8 H 0.000012 0.604643 -0.055431 0.002230 -0.004138 0.004288 9 C 0.004288 -0.055431 5.040189 0.360132 0.365528 0.362506 10 H -0.000053 0.002230 0.360132 0.609751 -0.037876 -0.035413 11 H -0.000150 -0.004138 0.365528 -0.037876 0.600954 -0.032527 12 C -0.055431 0.004288 0.362506 -0.035413 -0.032527 5.040189 13 H 0.002230 -0.000053 -0.035413 0.006398 -0.009102 0.360132 14 H -0.004138 -0.000150 -0.032527 -0.009102 0.001298 0.365528 13 14 1 C 0.003189 0.000788 2 C -0.006256 0.002300 3 C -0.041578 -0.030319 4 C 0.001170 0.003499 5 H 0.000013 0.000009 6 H -0.000180 -0.000145 7 H 0.002230 -0.004138 8 H -0.000053 -0.000150 9 C -0.035413 -0.032527 10 H 0.006398 -0.009102 11 H -0.009102 0.001298 12 C 0.360132 0.365528 13 H 0.609750 -0.037875 14 H -0.037875 0.600955 Mulliken charges: 1 1 C -0.116563 2 C -0.116563 3 C -0.118562 4 C -0.118562 5 H 0.122599 6 H 0.122599 7 H 0.124896 8 H 0.124896 9 C -0.299824 10 H 0.147573 11 H 0.139880 12 C -0.299824 13 H 0.147574 14 H 0.139880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006036 2 C 0.006036 3 C 0.006334 4 C 0.006334 9 C -0.012370 12 C -0.012370 Electronic spatial extent (au): = 510.8987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= 0.0000 Z= 0.0000 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7564 ZZ= -38.5366 XY= 0.0000 XZ= 0.0000 YZ= 0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0655 ZZ= -2.7147 XY= 0.0000 XZ= 0.0000 YZ= 0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6518 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.6949 XXY= 0.0001 XXZ= 0.0000 XZZ= 2.9719 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.4071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9596 YYYY= -298.6331 ZZZZ= -58.1536 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 3.7704 ZZZX= 0.0000 ZZZY= -1.5728 XXYY= -104.0338 XXZZ= -65.0922 YYZZ= -66.6064 XXYZ= 2.9556 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.183743020309D+02 E-N=-9.765331869643D+02 KE= 2.310711627199D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186327 15.882197 2 O -10.186126 15.887972 3 O -10.180665 15.878404 4 O -10.180662 15.878966 5 O -10.178182 15.878747 6 O -10.177862 15.886293 7 O -0.830329 1.424524 8 O -0.735722 1.479386 9 O -0.735376 1.570465 10 O -0.612207 1.435755 11 O -0.584467 1.399998 12 O -0.500041 0.935353 13 O -0.478311 1.209637 14 O -0.440848 1.000849 15 O -0.418728 1.378085 16 O -0.408695 1.207520 17 O -0.383883 1.202991 18 O -0.363548 1.065253 19 O -0.329085 1.375301 20 O -0.311847 1.341012 21 O -0.300715 1.026229 22 O -0.203247 1.190644 23 V -0.017224 1.267636 24 V 0.088367 1.113223 25 V 0.097578 1.114060 26 V 0.134118 0.915278 27 V 0.136999 1.050593 28 V 0.149948 1.000535 29 V 0.168562 1.266064 30 V 0.174842 1.226543 31 V 0.194436 1.177225 32 V 0.216000 1.086351 33 V 0.236944 1.438299 34 V 0.262702 1.660793 35 V 0.266432 1.448067 36 V 0.347014 1.431901 37 V 0.425250 1.886645 38 V 0.487086 1.512796 39 V 0.501648 1.713258 40 V 0.528892 1.953541 41 V 0.547205 1.768971 42 V 0.584248 2.162225 43 V 0.588211 1.974653 44 V 0.608553 2.151731 45 V 0.610808 2.059522 46 V 0.637003 2.108650 47 V 0.648282 2.478075 48 V 0.656126 2.009299 49 V 0.660840 2.312481 50 V 0.716894 2.239019 51 V 0.732901 2.198653 52 V 0.767222 2.558066 53 V 0.832914 2.604663 54 V 0.852437 2.738602 55 V 0.856932 2.494220 56 V 0.867471 2.719681 57 V 0.876748 2.633531 58 V 0.907062 2.702582 59 V 0.910120 2.464680 60 V 0.938456 2.609160 61 V 0.944776 2.675902 62 V 0.968010 2.497584 63 V 1.046902 2.081278 64 V 1.061020 2.261156 65 V 1.076417 2.200271 66 V 1.168343 2.278681 67 V 1.235495 2.286532 68 V 1.347786 2.475596 69 V 1.365511 2.406479 70 V 1.411451 2.460104 71 V 1.495077 2.629098 72 V 1.515417 2.709045 73 V 1.583153 2.714389 74 V 1.620694 2.786921 75 V 1.724146 3.066732 76 V 1.752650 2.802921 77 V 1.851443 3.071442 78 V 1.872408 3.152850 79 V 1.875282 3.142497 80 V 1.932623 3.326780 81 V 1.962242 3.505159 82 V 2.009115 3.468338 83 V 2.042869 3.295345 84 V 2.064018 3.407179 85 V 2.166121 3.491706 86 V 2.196626 3.570058 87 V 2.218076 3.541027 88 V 2.239633 3.489012 89 V 2.338432 3.661844 90 V 2.361736 3.714740 91 V 2.394795 3.749205 92 V 2.512831 3.905901 93 V 2.540024 4.147618 94 V 2.567661 3.887461 95 V 2.618666 4.105495 96 V 2.678652 4.283502 97 V 2.691482 4.612054 98 V 2.749255 4.433958 99 V 2.960353 4.843873 100 V 3.200525 4.950206 101 V 4.094924 10.158892 102 V 4.165705 10.207403 103 V 4.171272 10.224761 104 V 4.363681 10.191218 105 V 4.390811 10.253062 106 V 4.620337 10.358487 Total kinetic energy from orbitals= 2.310711627199D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075357 0.000047002 -0.001536667 2 6 0.001076873 -0.000047169 0.001536384 3 6 -0.001469196 0.004597521 0.003887357 4 6 -0.001468299 -0.004597733 -0.003887215 5 1 0.001293935 -0.003298856 0.000428063 6 1 0.001293318 0.003299224 -0.000427831 7 1 -0.004396018 0.001354585 -0.000334003 8 1 -0.004396103 -0.001354739 0.000333873 9 6 0.008387600 -0.000044907 0.004727345 10 1 -0.000459612 0.000080129 -0.005109630 11 1 -0.004433099 0.002287044 0.004553614 12 6 0.008388112 0.000045231 -0.004726618 13 1 -0.000459448 -0.000080042 0.005109281 14 1 -0.004433422 -0.002287292 -0.004553953 ------------------------------------------------------------------- Cartesian Forces: Max 0.008388112 RMS 0.003384758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591734 RMS 0.002402036 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00534 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02027 0.02364 0.03703 0.03850 0.05425 Eigenvalues --- 0.05795 0.09483 0.09546 0.09667 0.12227 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21198 0.21999 0.27764 0.31022 0.31651 Eigenvalues --- 0.32372 0.32372 0.32894 0.32894 0.35140 Eigenvalues --- 0.35140 0.35178 0.35178 0.35493 0.53761 Eigenvalues --- 0.55626 RFO step: Lambda=-2.16806547D-03 EMin= 5.33585851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02481939 RMS(Int)= 0.00052428 Iteration 2 RMS(Cart)= 0.00054442 RMS(Int)= 0.00025725 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76780 0.00398 0.00000 0.01214 0.01222 2.78002 R2 2.53653 -0.00176 0.00000 -0.00271 -0.00264 2.53389 R3 2.05449 0.00025 0.00000 0.00071 0.00071 2.05520 R4 2.53653 -0.00176 0.00000 -0.00271 -0.00264 2.53389 R5 2.05449 0.00025 0.00000 0.00072 0.00072 2.05520 R6 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 R7 2.83802 0.00593 0.00000 0.01760 0.01760 2.85562 R8 2.05387 0.00118 0.00000 0.00333 0.00333 2.05720 R9 2.83802 0.00593 0.00000 0.01760 0.01760 2.85562 R10 2.10169 -0.00505 0.00000 -0.01551 -0.01551 2.08618 R11 2.09238 -0.00659 0.00000 -0.01991 -0.01991 2.07247 R12 2.91140 0.00331 0.00000 0.01021 0.01002 2.92142 R13 2.10169 -0.00505 0.00000 -0.01551 -0.01551 2.08618 R14 2.09238 -0.00659 0.00000 -0.01991 -0.01991 2.07247 A1 2.10504 0.00166 0.00000 0.00531 0.00519 2.11023 A2 2.04189 0.00276 0.00000 0.01953 0.01939 2.06128 A3 2.13626 -0.00442 0.00000 -0.02478 -0.02491 2.11134 A4 2.10504 0.00166 0.00000 0.00532 0.00519 2.11023 A5 2.04189 0.00276 0.00000 0.01953 0.01939 2.06128 A6 2.13626 -0.00442 0.00000 -0.02478 -0.02491 2.11135 A7 2.13620 -0.00351 0.00000 -0.02106 -0.02122 2.11498 A8 2.12766 -0.00197 0.00000 -0.01437 -0.01466 2.11301 A9 2.01888 0.00545 0.00000 0.03434 0.03410 2.05299 A10 2.13620 -0.00351 0.00000 -0.02107 -0.02122 2.11498 A11 2.12766 -0.00197 0.00000 -0.01437 -0.01466 2.11301 A12 2.01888 0.00545 0.00000 0.03434 0.03410 2.05299 A13 1.88448 0.00055 0.00000 0.00739 0.00773 1.89222 A14 1.92591 -0.00071 0.00000 -0.00317 -0.00316 1.92275 A15 1.97862 0.00002 0.00000 -0.00629 -0.00682 1.97180 A16 1.84829 -0.00073 0.00000 -0.00999 -0.01006 1.83823 A17 1.91214 0.00015 0.00000 0.00600 0.00599 1.91813 A18 1.90970 0.00066 0.00000 0.00584 0.00615 1.91584 A19 1.97862 0.00002 0.00000 -0.00629 -0.00682 1.97180 A20 1.88448 0.00055 0.00000 0.00739 0.00773 1.89221 A21 1.92591 -0.00071 0.00000 -0.00317 -0.00316 1.92275 A22 1.91214 0.00015 0.00000 0.00601 0.00599 1.91813 A23 1.90970 0.00066 0.00000 0.00584 0.00615 1.91584 A24 1.84829 -0.00073 0.00000 -0.00999 -0.01006 1.83823 D1 0.18574 0.00065 0.00000 0.02426 0.02453 0.21026 D2 -2.95353 -0.00002 0.00000 -0.00524 -0.00526 -2.95879 D3 -2.95353 -0.00002 0.00000 -0.00524 -0.00526 -2.95879 D4 0.19039 -0.00069 0.00000 -0.03473 -0.03505 0.15534 D5 3.13569 -0.00080 0.00000 -0.04167 -0.04091 3.09478 D6 0.02746 -0.00014 0.00000 -0.00101 -0.00113 0.02633 D7 -0.00835 -0.00009 0.00000 -0.01047 -0.01020 -0.01856 D8 -3.11659 0.00057 0.00000 0.03018 0.02958 -3.08701 D9 3.13570 -0.00080 0.00000 -0.04167 -0.04091 3.09478 D10 0.02746 -0.00014 0.00000 -0.00101 -0.00113 0.02633 D11 -0.00835 -0.00009 0.00000 -0.01048 -0.01021 -0.01855 D12 -3.11658 0.00057 0.00000 0.03018 0.02958 -3.08701 D13 -0.40868 -0.00058 0.00000 -0.03986 -0.03980 -0.44848 D14 1.71310 0.00001 0.00000 -0.03110 -0.03118 1.68192 D15 -2.55761 -0.00092 0.00000 -0.04054 -0.04053 -2.59814 D16 2.76416 0.00019 0.00000 -0.00084 -0.00043 2.76374 D17 -1.39725 0.00078 0.00000 0.00792 0.00819 -1.38905 D18 0.61523 -0.00016 0.00000 -0.00152 -0.00116 0.61407 D19 1.71310 0.00001 0.00000 -0.03110 -0.03118 1.68192 D20 -2.55761 -0.00092 0.00000 -0.04054 -0.04053 -2.59814 D21 -0.40868 -0.00058 0.00000 -0.03986 -0.03980 -0.44848 D22 -1.39724 0.00078 0.00000 0.00792 0.00819 -1.38905 D23 0.61523 -0.00016 0.00000 -0.00152 -0.00116 0.61407 D24 2.76417 0.00019 0.00000 -0.00084 -0.00043 2.76374 D25 0.56972 0.00122 0.00000 0.06021 0.06048 0.63021 D26 -1.53649 0.00039 0.00000 0.05069 0.05091 -1.48558 D27 2.72756 0.00081 0.00000 0.05602 0.05614 2.78369 D28 -1.53649 0.00039 0.00000 0.05069 0.05091 -1.48558 D29 2.64049 -0.00044 0.00000 0.04118 0.04133 2.68182 D30 0.62134 -0.00002 0.00000 0.04650 0.04656 0.66791 D31 2.72756 0.00081 0.00000 0.05601 0.05614 2.78369 D32 0.62135 -0.00002 0.00000 0.04650 0.04656 0.66791 D33 -1.39780 0.00040 0.00000 0.05182 0.05179 -1.34601 Item Value Threshold Converged? Maximum Force 0.006592 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089541 0.001800 NO RMS Displacement 0.024954 0.001200 NO Predicted change in Energy=-1.134793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260979 -0.728918 -0.098640 2 6 0 -1.260982 0.728915 0.098640 3 6 0 -0.116863 1.427628 0.071364 4 6 0 -0.116859 -1.427629 -0.071364 5 1 0 -2.217436 -1.226608 -0.241105 6 1 0 -2.217439 1.226601 0.241105 7 1 0 -0.115776 2.511431 0.173692 8 1 0 -0.115769 -2.511432 -0.173691 9 6 0 1.205891 -0.747691 0.196077 10 1 0 1.442425 -0.854794 1.269068 11 1 0 2.012918 -1.269696 -0.332109 12 6 0 1.205889 0.747695 -0.196078 13 1 0 1.442421 0.854797 -1.269069 14 1 0 2.012915 1.269702 0.332107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471121 0.000000 3 C 2.447161 1.340877 0.000000 4 C 1.340877 2.447162 2.858822 0.000000 5 H 1.087566 2.203248 3.399266 2.116989 0.000000 6 H 2.203248 1.087566 2.116990 3.399266 2.500152 7 H 3.447539 2.120022 1.088624 3.946676 4.308360 8 H 2.120022 3.447539 3.946676 1.088624 2.464208 9 C 2.484484 2.876686 2.548970 1.511128 3.484201 10 H 3.032304 3.344614 3.012528 2.134541 3.976613 11 H 3.326463 3.859846 3.460393 2.151483 4.231552 12 C 2.876685 2.484484 1.511128 2.548969 3.952094 13 H 3.344612 3.032303 2.134540 3.012527 4.333994 14 H 3.859846 3.326463 2.151484 3.460393 4.945301 6 7 8 9 10 6 H 0.000000 7 H 2.464208 0.000000 8 H 4.308360 5.034862 0.000000 9 C 3.952094 3.516985 2.234792 0.000000 10 H 4.333996 3.867727 2.693320 1.103960 0.000000 11 H 4.945301 4.368535 2.469476 1.096705 1.749678 12 C 3.484201 2.234792 3.516985 1.545951 2.184164 13 H 3.976612 2.693320 3.867726 2.184163 3.060203 14 H 4.231552 2.469476 4.368535 2.177078 2.390991 11 12 13 14 11 H 0.000000 12 C 2.177077 0.000000 13 H 2.390990 1.103960 0.000000 14 H 2.624829 1.096705 1.749678 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265086 0.729751 0.092330 2 6 0 -1.265096 -0.729735 -0.092329 3 6 0 -0.120980 -1.428192 -0.059009 4 6 0 -0.120961 1.428193 0.059008 5 1 0 -2.221539 1.228660 0.230482 6 1 0 -2.221556 -1.228630 -0.230482 7 1 0 -0.119899 -2.512840 -0.151955 8 1 0 -0.119866 2.512842 0.151953 9 6 0 1.201785 0.745960 -0.202540 10 1 0 1.438319 0.843773 -1.276417 11 1 0 2.008815 1.272512 0.321110 12 6 0 1.201775 -0.745976 0.202540 13 1 0 1.438307 -0.843792 1.276418 14 1 0 2.008798 -1.272539 -0.321109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297995 5.0254920 2.6431431 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1144985897 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001401 0.000000 -0.000002 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418609336 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001299681 0.002733540 0.001191019 2 6 -0.001299511 -0.002733612 -0.001191033 3 6 0.001754763 0.000965919 0.000033415 4 6 0.001754878 -0.000965888 -0.000033338 5 1 0.000188978 -0.000491814 -0.000205080 6 1 0.000188959 0.000491838 0.000205088 7 1 -0.000938630 -0.000383420 0.000531139 8 1 -0.000938648 0.000383431 -0.000531179 9 6 0.000715099 0.000849492 0.000522374 10 1 -0.000787289 0.000560860 -0.000220401 11 1 0.000366608 0.000379968 -0.000027623 12 6 0.000715147 -0.000849482 -0.000522373 13 1 -0.000787259 -0.000560840 0.000220369 14 1 0.000366586 -0.000379992 0.000027623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733612 RMS 0.000950980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002052484 RMS 0.000496021 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5771D-01 Trust test= 1.05D+00 RLast= 2.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09466 0.09518 0.09752 0.12182 Eigenvalues --- 0.13971 0.15957 0.15996 0.15998 0.20854 Eigenvalues --- 0.21216 0.21999 0.28129 0.30896 0.31012 Eigenvalues --- 0.32227 0.32372 0.32894 0.33083 0.35138 Eigenvalues --- 0.35140 0.35178 0.35195 0.37444 0.53758 Eigenvalues --- 0.56291 RFO step: Lambda=-2.36899534D-04 EMin= 5.05147162D-03 Quartic linear search produced a step of 0.10519. Iteration 1 RMS(Cart)= 0.02038183 RMS(Int)= 0.00023747 Iteration 2 RMS(Cart)= 0.00026511 RMS(Int)= 0.00007456 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78002 -0.00205 0.00129 -0.00559 -0.00424 2.77578 R2 2.53389 0.00108 -0.00028 0.00239 0.00215 2.53604 R3 2.05520 0.00009 0.00008 0.00026 0.00033 2.05554 R4 2.53389 0.00108 -0.00028 0.00239 0.00215 2.53604 R5 2.05520 0.00009 0.00008 0.00026 0.00033 2.05554 R6 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R7 2.85562 0.00044 0.00185 0.00088 0.00271 2.85832 R8 2.05720 -0.00033 0.00035 -0.00109 -0.00074 2.05646 R9 2.85562 0.00044 0.00185 0.00088 0.00271 2.85832 R10 2.08618 -0.00044 -0.00163 -0.00128 -0.00291 2.08327 R11 2.07247 0.00010 -0.00209 0.00061 -0.00148 2.07099 R12 2.92142 -0.00141 0.00105 -0.00656 -0.00559 2.91583 R13 2.08618 -0.00044 -0.00163 -0.00128 -0.00291 2.08327 R14 2.07247 0.00010 -0.00209 0.00061 -0.00148 2.07099 A1 2.11023 -0.00006 0.00055 -0.00130 -0.00082 2.10941 A2 2.06128 0.00058 0.00204 0.00425 0.00629 2.06757 A3 2.11134 -0.00052 -0.00262 -0.00272 -0.00534 2.10601 A4 2.11023 -0.00006 0.00055 -0.00130 -0.00082 2.10941 A5 2.06128 0.00058 0.00204 0.00425 0.00629 2.06757 A6 2.11135 -0.00052 -0.00262 -0.00272 -0.00534 2.10601 A7 2.11498 -0.00108 -0.00223 -0.00562 -0.00781 2.10717 A8 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A9 2.05299 0.00099 0.00359 0.00778 0.01140 2.06438 A10 2.11498 -0.00108 -0.00223 -0.00562 -0.00781 2.10717 A11 2.11301 0.00010 -0.00154 -0.00218 -0.00388 2.10913 A12 2.05299 0.00099 0.00359 0.00778 0.01140 2.06438 A13 1.89222 0.00000 0.00081 -0.00155 -0.00065 1.89156 A14 1.92275 0.00034 -0.00033 0.00653 0.00627 1.92901 A15 1.97180 -0.00007 -0.00072 -0.00597 -0.00699 1.96481 A16 1.83823 0.00028 -0.00106 0.00589 0.00479 1.84302 A17 1.91813 -0.00011 0.00063 -0.00210 -0.00144 1.91670 A18 1.91584 -0.00041 0.00065 -0.00197 -0.00120 1.91464 A19 1.97180 -0.00007 -0.00072 -0.00597 -0.00699 1.96481 A20 1.89221 0.00000 0.00081 -0.00155 -0.00065 1.89156 A21 1.92275 0.00034 -0.00033 0.00653 0.00627 1.92901 A22 1.91813 -0.00011 0.00063 -0.00210 -0.00144 1.91669 A23 1.91584 -0.00041 0.00065 -0.00197 -0.00120 1.91464 A24 1.83823 0.00028 -0.00106 0.00589 0.00479 1.84302 D1 0.21026 -0.00020 0.00258 -0.00016 0.00242 0.21269 D2 -2.95879 -0.00001 -0.00055 0.00904 0.00849 -2.95030 D3 -2.95879 -0.00001 -0.00055 0.00904 0.00849 -2.95031 D4 0.15534 0.00018 -0.00369 0.01824 0.01455 0.16989 D5 3.09478 0.00021 -0.00430 0.00948 0.00528 3.10006 D6 0.02633 0.00010 -0.00012 0.00961 0.00947 0.03580 D7 -0.01856 -0.00001 -0.00107 -0.00010 -0.00110 -0.01966 D8 -3.08701 -0.00011 0.00311 0.00004 0.00308 -3.08392 D9 3.09478 0.00021 -0.00430 0.00948 0.00528 3.10006 D10 0.02633 0.00010 -0.00012 0.00961 0.00946 0.03580 D11 -0.01855 -0.00001 -0.00107 -0.00010 -0.00110 -0.01966 D12 -3.08701 -0.00011 0.00311 0.00004 0.00308 -3.08392 D13 -0.44848 -0.00024 -0.00419 -0.02736 -0.03153 -0.48001 D14 1.68192 -0.00042 -0.00328 -0.03506 -0.03837 1.64355 D15 -2.59814 0.00010 -0.00426 -0.02539 -0.02962 -2.62776 D16 2.76374 -0.00026 -0.00005 -0.02671 -0.02668 2.73706 D17 -1.38905 -0.00044 0.00086 -0.03440 -0.03351 -1.42257 D18 0.61407 0.00008 -0.00012 -0.02473 -0.02477 0.58930 D19 1.68192 -0.00042 -0.00328 -0.03506 -0.03837 1.64355 D20 -2.59814 0.00010 -0.00426 -0.02539 -0.02962 -2.62776 D21 -0.44848 -0.00024 -0.00419 -0.02737 -0.03153 -0.48001 D22 -1.38905 -0.00044 0.00086 -0.03440 -0.03352 -1.42257 D23 0.61407 0.00008 -0.00012 -0.02474 -0.02477 0.58930 D24 2.76374 -0.00026 -0.00005 -0.02671 -0.02668 2.73706 D25 0.63021 0.00007 0.00636 0.03373 0.04010 0.67031 D26 -1.48558 0.00019 0.00536 0.04128 0.04666 -1.43892 D27 2.78369 0.00014 0.00591 0.03649 0.04239 2.82608 D28 -1.48558 0.00019 0.00536 0.04128 0.04666 -1.43892 D29 2.68182 0.00031 0.00435 0.04882 0.05322 2.73505 D30 0.66791 0.00027 0.00490 0.04404 0.04895 0.71686 D31 2.78369 0.00014 0.00591 0.03649 0.04239 2.82608 D32 0.66791 0.00027 0.00490 0.04404 0.04895 0.71686 D33 -1.34601 0.00022 0.00545 0.03925 0.04467 -1.30133 Item Value Threshold Converged? Maximum Force 0.002052 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.066922 0.001800 NO RMS Displacement 0.020426 0.001200 NO Predicted change in Energy=-1.315810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257938 -0.727027 -0.104092 2 6 0 -1.257940 0.727024 0.104092 3 6 0 -0.112436 1.425794 0.080612 4 6 0 -0.112432 -1.425794 -0.080612 5 1 0 -2.210753 -1.228702 -0.257877 6 1 0 -2.210757 1.228695 0.257877 7 1 0 -0.118576 2.507797 0.196734 8 1 0 -0.118568 -2.507798 -0.196733 9 6 0 1.206517 -0.743332 0.206545 10 1 0 1.415889 -0.831513 1.285303 11 1 0 2.027477 -1.266607 -0.296695 12 6 0 1.206514 0.743336 -0.206545 13 1 0 1.415885 0.831517 -1.285304 14 1 0 2.027474 1.266613 0.296694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468879 0.000000 3 C 2.445593 1.342017 0.000000 4 C 1.342017 2.445593 2.856141 0.000000 5 H 1.087743 2.205388 3.400567 2.114999 0.000000 6 H 2.205388 1.087743 2.114999 3.400567 2.510936 7 H 3.442780 2.116102 1.088234 3.943361 4.306425 8 H 2.116102 3.442780 3.943361 1.088234 2.452970 9 C 2.484008 2.871583 2.541771 1.512560 3.482672 10 H 3.015076 3.312651 2.980350 2.134164 3.961274 11 H 3.334995 3.863827 3.459857 2.156674 4.238577 12 C 2.871583 2.484008 1.512560 2.541771 3.945793 13 H 3.312650 3.015075 2.134164 2.980350 4.295650 14 H 3.863827 3.334995 2.156674 3.459857 4.949415 6 7 8 9 10 6 H 0.000000 7 H 2.452970 0.000000 8 H 4.306425 5.031005 0.000000 9 C 3.945793 3.510813 2.243172 0.000000 10 H 4.295651 3.832826 2.713102 1.102421 0.000000 11 H 4.949415 4.369799 2.481140 1.095921 1.751019 12 C 3.482672 2.243172 3.510813 1.542992 2.179357 13 H 3.961274 2.713102 3.832826 2.179357 3.061648 14 H 4.238578 2.481140 4.369799 2.173011 2.398649 11 12 13 14 11 H 0.000000 12 C 2.173011 0.000000 13 H 2.398649 1.102421 0.000000 14 H 2.601791 1.095921 1.751019 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263888 0.728298 0.094790 2 6 0 -1.263889 -0.728295 -0.094790 3 6 0 -0.118385 -1.426708 -0.062380 4 6 0 -0.118382 1.426708 0.062380 5 1 0 -2.216703 1.231897 0.242150 6 1 0 -2.216706 -1.231892 -0.242150 7 1 0 -0.124524 -2.510107 -0.164662 8 1 0 -0.124519 2.510107 0.164661 9 6 0 1.200567 0.740632 -0.216030 10 1 0 1.409938 0.815016 -1.295827 11 1 0 2.021527 1.270297 0.280480 12 6 0 1.200565 -0.740634 0.216030 13 1 0 1.409936 -0.815019 1.295827 14 1 0 2.021525 -1.270301 -0.280479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415843 5.0269819 2.6531147 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2662090972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001354 0.000000 -0.000003 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418799125 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599688 0.001278974 0.000247123 2 6 -0.000599789 -0.001278976 -0.000247099 3 6 0.000967320 0.000334159 -0.000303976 4 6 0.000967274 -0.000334133 0.000303967 5 1 0.000010397 0.000047895 -0.000119235 6 1 0.000010446 -0.000047919 0.000119224 7 1 -0.000000230 -0.000165303 0.000299220 8 1 -0.000000224 0.000165314 -0.000299223 9 6 -0.000487157 0.000198902 -0.000569944 10 1 -0.000336187 0.000338255 0.000647526 11 1 0.000445590 -0.000177224 -0.000156363 12 6 -0.000487184 -0.000198939 0.000569862 13 1 -0.000336197 -0.000338247 -0.000647485 14 1 0.000445629 0.000177242 0.000156402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278976 RMS 0.000479710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032303 RMS 0.000246777 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3878D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326274 trying DSYEV. Eigenvalues --- 0.00245 0.01274 0.01474 0.01634 0.01987 Eigenvalues --- 0.02113 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05908 0.09305 0.09441 0.09775 0.12119 Eigenvalues --- 0.15938 0.15951 0.15998 0.16170 0.20718 Eigenvalues --- 0.21135 0.21999 0.28047 0.31000 0.31658 Eigenvalues --- 0.32372 0.32875 0.32894 0.34538 0.35140 Eigenvalues --- 0.35146 0.35178 0.35213 0.37854 0.53722 Eigenvalues --- 0.55689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54026793D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85679 -0.85679 Iteration 1 RMS(Cart)= 0.03193791 RMS(Int)= 0.00056048 Iteration 2 RMS(Cart)= 0.00063330 RMS(Int)= 0.00018009 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00018009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77578 -0.00103 -0.00363 -0.00068 -0.00415 2.77163 R2 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R3 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R4 2.53604 0.00066 0.00185 0.00104 0.00298 2.53902 R5 2.05554 -0.00001 0.00029 -0.00018 0.00011 2.05565 R6 2.05646 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R7 2.85832 -0.00039 0.00232 -0.00237 -0.00012 2.85821 R8 2.05646 -0.00013 -0.00063 0.00003 -0.00060 2.05587 R9 2.85832 -0.00039 0.00232 -0.00237 -0.00012 2.85821 R10 2.08327 0.00054 -0.00249 0.00297 0.00048 2.08375 R11 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 R12 2.91583 -0.00049 -0.00479 -0.00039 -0.00535 2.91048 R13 2.08327 0.00054 -0.00249 0.00297 0.00048 2.08375 R14 2.07099 0.00049 -0.00127 0.00148 0.00021 2.07120 A1 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A2 2.06757 -0.00001 0.00539 -0.00071 0.00477 2.07233 A3 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10310 A4 2.10941 -0.00005 -0.00070 -0.00100 -0.00189 2.10752 A5 2.06757 -0.00001 0.00539 -0.00071 0.00477 2.07233 A6 2.10601 0.00005 -0.00457 0.00158 -0.00290 2.10310 A7 2.10717 -0.00003 -0.00669 0.00359 -0.00290 2.10427 A8 2.10913 -0.00003 -0.00333 -0.00351 -0.00723 2.10189 A9 2.06438 0.00007 0.00977 0.00013 0.01009 2.07448 A10 2.10717 -0.00003 -0.00669 0.00359 -0.00290 2.10427 A11 2.10913 -0.00003 -0.00333 -0.00351 -0.00723 2.10189 A12 2.06438 0.00007 0.00977 0.00013 0.01009 2.07448 A13 1.89156 0.00004 -0.00056 -0.00023 -0.00066 1.89090 A14 1.92901 0.00000 0.00537 0.00087 0.00647 1.93548 A15 1.96481 0.00004 -0.00599 -0.00400 -0.01073 1.95408 A16 1.84302 0.00017 0.00410 0.00228 0.00628 1.84930 A17 1.91670 -0.00017 -0.00123 -0.00167 -0.00282 1.91388 A18 1.91464 -0.00007 -0.00103 0.00309 0.00237 1.91701 A19 1.96481 0.00004 -0.00599 -0.00400 -0.01073 1.95408 A20 1.89156 0.00004 -0.00056 -0.00023 -0.00066 1.89090 A21 1.92901 0.00000 0.00537 0.00087 0.00647 1.93548 A22 1.91669 -0.00017 -0.00123 -0.00167 -0.00282 1.91388 A23 1.91464 -0.00007 -0.00103 0.00309 0.00237 1.91701 A24 1.84302 0.00017 0.00410 0.00228 0.00628 1.84930 D1 0.21269 0.00007 0.00208 0.02007 0.02206 0.23475 D2 -2.95030 0.00008 0.00727 0.01341 0.02065 -2.92966 D3 -2.95031 0.00008 0.00727 0.01341 0.02065 -2.92966 D4 0.16989 0.00009 0.01247 0.00674 0.01924 0.18912 D5 3.10006 0.00002 0.00452 -0.00395 0.00064 3.10070 D6 0.03580 -0.00006 0.00811 -0.00723 0.00087 0.03666 D7 -0.01966 0.00002 -0.00094 0.00289 0.00199 -0.01767 D8 -3.08392 -0.00007 0.00264 -0.00039 0.00221 -3.08171 D9 3.10006 0.00002 0.00452 -0.00395 0.00064 3.10070 D10 0.03580 -0.00006 0.00811 -0.00723 0.00087 0.03666 D11 -0.01966 0.00002 -0.00095 0.00289 0.00198 -0.01767 D12 -3.08392 -0.00007 0.00264 -0.00039 0.00221 -3.08171 D13 -0.48001 -0.00007 -0.02701 -0.01544 -0.04235 -0.52236 D14 1.64355 -0.00023 -0.03287 -0.02029 -0.05318 1.59037 D15 -2.62776 0.00000 -0.02538 -0.01723 -0.04247 -2.67023 D16 2.73706 -0.00014 -0.02286 -0.01879 -0.04158 2.69548 D17 -1.42257 -0.00031 -0.02872 -0.02365 -0.05241 -1.47498 D18 0.58930 -0.00008 -0.02122 -0.02058 -0.04170 0.54760 D19 1.64355 -0.00023 -0.03287 -0.02029 -0.05318 1.59037 D20 -2.62776 0.00000 -0.02538 -0.01723 -0.04247 -2.67023 D21 -0.48001 -0.00007 -0.02701 -0.01544 -0.04235 -0.52236 D22 -1.42257 -0.00031 -0.02872 -0.02365 -0.05241 -1.47498 D23 0.58930 -0.00008 -0.02123 -0.02058 -0.04170 0.54760 D24 2.73706 -0.00014 -0.02286 -0.01879 -0.04158 2.69548 D25 0.67031 0.00012 0.03436 0.02670 0.06101 0.73132 D26 -1.43892 0.00017 0.03998 0.03084 0.07085 -1.36806 D27 2.82608 0.00010 0.03632 0.02728 0.06353 2.88961 D28 -1.43892 0.00017 0.03998 0.03084 0.07085 -1.36806 D29 2.73505 0.00021 0.04560 0.03498 0.08069 2.81574 D30 0.71686 0.00014 0.04194 0.03142 0.07337 0.79023 D31 2.82608 0.00010 0.03632 0.02728 0.06353 2.88961 D32 0.71686 0.00014 0.04194 0.03142 0.07337 0.79023 D33 -1.30133 0.00007 0.03828 0.02786 0.06605 -1.23528 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105520 0.001800 NO RMS Displacement 0.032061 0.001200 NO Predicted change in Energy=-9.222478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252182 -0.723929 -0.117131 2 6 0 -1.252184 0.723925 0.117132 3 6 0 -0.105461 1.423713 0.093381 4 6 0 -0.105457 -1.423714 -0.093381 5 1 0 -2.201752 -1.225818 -0.289570 6 1 0 -2.201755 1.225812 0.289571 7 1 0 -0.113062 2.503010 0.229861 8 1 0 -0.113054 -2.503011 -0.229862 9 6 0 1.204559 -0.737096 0.222956 10 1 0 1.372998 -0.795476 1.311124 11 1 0 2.045078 -1.265955 -0.240857 12 6 0 1.204556 0.737100 -0.222956 13 1 0 1.372996 0.795480 -1.311125 14 1 0 2.045075 1.265961 0.240856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466683 0.000000 3 C 2.443696 1.343592 0.000000 4 C 1.343592 2.443695 2.853545 0.000000 5 H 1.087801 2.206487 3.400162 2.114735 0.000000 6 H 2.206487 1.087801 2.114735 3.400162 2.519106 7 H 3.439641 2.115527 1.087919 3.940013 4.305415 8 H 2.115526 3.439641 3.940013 1.087919 2.448967 9 C 2.480203 2.860308 2.530225 1.512499 3.479149 10 H 2.989415 3.259720 2.931474 2.133811 3.940337 11 H 3.343804 3.867779 3.459892 2.161351 4.247299 12 C 2.860308 2.480202 1.512499 2.530225 3.931974 13 H 3.259721 2.989415 2.133811 2.931475 4.231790 14 H 3.867779 3.343804 2.161351 3.459891 4.952358 6 7 8 9 10 6 H 0.000000 7 H 2.448967 0.000000 8 H 4.305415 5.027086 0.000000 9 C 3.931974 3.497780 2.249356 0.000000 10 H 4.231789 3.775913 2.738369 1.102674 0.000000 11 H 4.952358 4.368552 2.487562 1.096032 1.755473 12 C 3.479149 2.249356 3.497780 1.540159 2.174986 13 H 3.940337 2.738369 3.775913 2.174986 3.067137 14 H 4.247299 2.487562 4.368552 2.172332 2.417992 11 12 13 14 11 H 0.000000 12 C 2.172332 0.000000 13 H 2.417992 1.102674 0.000000 14 H 2.577333 1.096032 1.755473 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260583 0.726074 0.102964 2 6 0 -1.260579 -0.726080 -0.102964 3 6 0 -0.113853 -1.425266 -0.065545 4 6 0 -0.113861 1.425266 0.065545 5 1 0 -2.210155 1.231233 0.265563 6 1 0 -2.210148 -1.231245 -0.265563 7 1 0 -0.121450 -2.507024 -0.180910 8 1 0 -0.121463 2.507024 0.180911 9 6 0 1.196157 0.732604 -0.237316 10 1 0 1.364597 0.769711 -1.326417 11 1 0 2.036675 1.270428 0.216074 12 6 0 1.196161 -0.732598 0.237316 13 1 0 1.364601 -0.769704 1.326417 14 1 0 2.036682 -1.270417 -0.216074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529795 5.0397121 2.6714183 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5270805206 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002191 0.000000 -0.000002 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418898422 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204008 -0.000498260 0.000097850 2 6 0.000203853 0.000498301 -0.000097825 3 6 -0.000401730 -0.000268133 -0.000304747 4 6 -0.000401825 0.000268119 0.000304729 5 1 -0.000148597 0.000379514 -0.000092954 6 1 -0.000148553 -0.000379543 0.000092934 7 1 0.000467962 -0.000028129 0.000110348 8 1 0.000467975 0.000028134 -0.000110334 9 6 -0.000403016 -0.000134396 -0.000867350 10 1 0.000129610 0.000194698 0.000528283 11 1 0.000151877 -0.000226605 -0.000061768 12 6 -0.000403064 0.000134372 0.000867298 13 1 0.000129599 -0.000194701 -0.000528251 14 1 0.000151900 0.000226627 0.000061787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867350 RMS 0.000336445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530153 RMS 0.000191846 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -9.93D-05 DEPred=-9.22D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 9.0612D-01 8.0143D-01 Trust test= 1.08D+00 RLast= 2.67D-01 DXMaxT set to 8.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01456 0.01631 0.01982 Eigenvalues --- 0.02110 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09744 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17847 0.20517 Eigenvalues --- 0.21004 0.21999 0.27900 0.30977 0.31591 Eigenvalues --- 0.32372 0.32894 0.32929 0.35091 0.35140 Eigenvalues --- 0.35178 0.35184 0.35465 0.37404 0.53663 Eigenvalues --- 0.55673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70627603D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19923 -0.49556 0.29634 Iteration 1 RMS(Cart)= 0.00255375 RMS(Int)= 0.00004291 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00004250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77163 0.00007 0.00043 -0.00012 0.00027 2.77190 R2 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R3 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R4 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R5 2.05565 -0.00003 -0.00008 0.00001 -0.00007 2.05558 R6 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R7 2.85821 -0.00026 -0.00083 0.00044 -0.00036 2.85784 R8 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R9 2.85821 -0.00026 -0.00083 0.00044 -0.00036 2.85784 R10 2.08375 0.00053 0.00096 0.00043 0.00139 2.08514 R11 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 R12 2.91048 -0.00015 0.00059 -0.00131 -0.00067 2.90981 R13 2.08375 0.00053 0.00096 0.00043 0.00139 2.08514 R14 2.07120 0.00025 0.00048 -0.00001 0.00047 2.07167 A1 2.10752 -0.00004 -0.00013 -0.00017 -0.00027 2.10725 A2 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A3 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A4 2.10752 -0.00004 -0.00014 -0.00017 -0.00027 2.10725 A5 2.07233 -0.00038 -0.00091 -0.00132 -0.00225 2.07008 A6 2.10310 0.00043 0.00100 0.00160 0.00259 2.10569 A7 2.10427 0.00045 0.00174 0.00102 0.00270 2.10697 A8 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A9 2.07448 -0.00046 -0.00137 -0.00105 -0.00246 2.07201 A10 2.10427 0.00045 0.00174 0.00102 0.00270 2.10697 A11 2.10189 0.00001 -0.00029 0.00034 0.00014 2.10203 A12 2.07448 -0.00046 -0.00137 -0.00105 -0.00246 2.07201 A13 1.89090 0.00009 0.00006 0.00109 0.00112 1.89202 A14 1.93548 -0.00006 -0.00057 0.00047 -0.00016 1.93533 A15 1.95408 0.00005 -0.00007 -0.00012 -0.00001 1.95407 A16 1.84930 0.00002 -0.00017 0.00014 0.00000 1.84930 A17 1.91388 -0.00018 -0.00014 -0.00205 -0.00221 1.91167 A18 1.91701 0.00008 0.00083 0.00045 0.00121 1.91822 A19 1.95408 0.00005 -0.00007 -0.00012 -0.00001 1.95407 A20 1.89090 0.00009 0.00006 0.00109 0.00112 1.89202 A21 1.93548 -0.00006 -0.00057 0.00047 -0.00016 1.93533 A22 1.91388 -0.00018 -0.00014 -0.00205 -0.00221 1.91167 A23 1.91701 0.00008 0.00083 0.00045 0.00121 1.91822 A24 1.84930 0.00002 -0.00017 0.00014 0.00000 1.84930 D1 0.23475 0.00002 0.00368 -0.00211 0.00159 0.23634 D2 -2.92966 0.00006 0.00160 0.00331 0.00492 -2.92474 D3 -2.92966 0.00006 0.00160 0.00331 0.00492 -2.92474 D4 0.18912 0.00010 -0.00048 0.00874 0.00824 0.19737 D5 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D6 0.03666 -0.00003 -0.00263 0.00150 -0.00112 0.03554 D7 -0.01767 -0.00002 0.00072 0.00064 0.00135 -0.01632 D8 -3.08171 -0.00006 -0.00047 -0.00398 -0.00445 -3.08617 D9 3.10070 0.00001 -0.00144 0.00612 0.00468 3.10538 D10 0.03666 -0.00003 -0.00263 0.00150 -0.00112 0.03554 D11 -0.01767 -0.00002 0.00072 0.00064 0.00135 -0.01632 D12 -3.08171 -0.00006 -0.00047 -0.00398 -0.00445 -3.08617 D13 -0.52236 0.00006 0.00091 -0.00069 0.00020 -0.52215 D14 1.59037 -0.00008 0.00077 -0.00260 -0.00181 1.58856 D15 -2.67023 -0.00004 0.00032 -0.00153 -0.00124 -2.67147 D16 2.69548 -0.00003 -0.00038 -0.00532 -0.00571 2.68977 D17 -1.47498 -0.00017 -0.00051 -0.00723 -0.00772 -1.48270 D18 0.54760 -0.00012 -0.00097 -0.00616 -0.00715 0.54045 D19 1.59037 -0.00008 0.00077 -0.00260 -0.00181 1.58856 D20 -2.67023 -0.00004 0.00032 -0.00153 -0.00124 -2.67147 D21 -0.52236 0.00006 0.00091 -0.00069 0.00020 -0.52215 D22 -1.47498 -0.00017 -0.00051 -0.00723 -0.00772 -1.48270 D23 0.54760 -0.00012 -0.00097 -0.00616 -0.00715 0.54045 D24 2.69548 -0.00003 -0.00038 -0.00532 -0.00571 2.68977 D25 0.73132 -0.00003 0.00027 -0.00004 0.00026 0.73158 D26 -1.36806 -0.00005 0.00029 0.00006 0.00035 -1.36772 D27 2.88961 -0.00002 0.00010 0.00081 0.00092 2.89054 D28 -1.36806 -0.00005 0.00029 0.00006 0.00035 -1.36772 D29 2.81574 -0.00007 0.00030 0.00016 0.00044 2.81617 D30 0.79023 -0.00004 0.00011 0.00090 0.00101 0.79124 D31 2.88961 -0.00002 0.00010 0.00081 0.00092 2.89054 D32 0.79023 -0.00004 0.00011 0.00090 0.00101 0.79124 D33 -1.23528 0.00000 -0.00008 0.00165 0.00159 -1.23369 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.002556 0.001200 NO Predicted change in Energy=-7.176610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252525 -0.724017 -0.117029 2 6 0 -1.252527 0.724013 0.117030 3 6 0 -0.105824 1.423579 0.092198 4 6 0 -0.105820 -1.423579 -0.092198 5 1 0 -2.202854 -1.223150 -0.293017 6 1 0 -2.202858 1.223143 0.293018 7 1 0 -0.109808 2.502383 0.232515 8 1 0 -0.109801 -2.502383 -0.232515 9 6 0 1.203970 -0.736712 0.223610 10 1 0 1.372432 -0.791646 1.312699 11 1 0 2.044788 -1.267058 -0.238550 12 6 0 1.203968 0.736716 -0.223610 13 1 0 1.372429 0.791650 -1.312700 14 1 0 2.044785 1.267064 0.238549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466824 0.000000 3 C 2.443535 1.343479 0.000000 4 C 1.343479 2.443535 2.853123 0.000000 5 H 1.087765 2.205154 3.398691 2.116141 0.000000 6 H 2.205154 1.087765 2.116141 3.398691 2.515510 7 H 3.440586 2.117012 1.087898 3.939369 4.305417 8 H 2.117012 3.440586 3.939369 1.087898 2.453766 9 C 2.480033 2.859974 2.529760 1.512306 3.479939 10 H 2.989832 3.258413 2.929519 2.135018 3.942993 11 H 3.343940 3.868215 3.460354 2.161257 4.248219 12 C 2.859974 2.480033 1.512306 2.529760 3.930945 13 H 3.258413 2.989832 2.135019 2.929520 4.228691 14 H 3.868215 3.343940 2.161257 3.460354 4.952390 6 7 8 9 10 6 H 0.000000 7 H 2.453766 0.000000 8 H 4.305417 5.026324 0.000000 9 C 3.930945 3.495401 2.247585 0.000000 10 H 4.228690 3.770207 2.740680 1.103410 0.000000 11 H 4.952390 4.367250 2.483611 1.096282 1.756262 12 C 3.479939 2.247585 3.495401 1.539803 2.173595 13 H 3.942993 2.740680 3.770207 2.173595 3.065869 14 H 4.248219 2.483611 4.367250 2.173087 2.417466 11 12 13 14 11 H 0.000000 12 C 2.173087 0.000000 13 H 2.417466 1.103410 0.000000 14 H 2.578642 1.096282 1.756262 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260630 0.726157 0.102899 2 6 0 -1.260629 -0.726159 -0.102899 3 6 0 -0.113925 -1.425105 -0.064441 4 6 0 -0.113927 1.425105 0.064441 5 1 0 -2.210961 1.228622 0.269128 6 1 0 -2.210959 -1.228626 -0.269128 7 1 0 -0.117907 -2.506439 -0.183710 8 1 0 -0.117911 2.506438 0.183710 9 6 0 1.195865 0.732218 -0.237923 10 1 0 1.364326 0.765920 -1.327876 11 1 0 2.036682 1.271470 0.213815 12 6 0 1.195866 -0.732216 0.237923 13 1 0 1.364327 -0.765918 1.327876 14 1 0 2.036684 -1.271467 -0.213815 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545992 5.0394569 2.6722193 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5392612701 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000000 0.000001 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418910109 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162164 -0.000289361 -0.000132975 2 6 0.000162122 0.000289369 0.000132981 3 6 -0.000187910 -0.000105226 -0.000034775 4 6 -0.000187938 0.000105227 0.000034755 5 1 -0.000051828 0.000110690 -0.000009311 6 1 -0.000051817 -0.000110700 0.000009308 7 1 0.000148773 -0.000003098 -0.000011268 8 1 0.000148775 0.000003100 0.000011275 9 6 -0.000105436 0.000004065 -0.000042365 10 1 0.000016058 -0.000015448 0.000134660 11 1 0.000018214 -0.000077167 -0.000016586 12 6 -0.000105450 -0.000004069 0.000042362 13 1 0.000016051 0.000015445 -0.000134651 14 1 0.000018222 0.000077173 0.000016590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289369 RMS 0.000109266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151273 RMS 0.000064163 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.17D-05 DEPred=-7.18D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3478D+00 7.2405D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01277 0.01331 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09207 0.09330 0.09683 0.12029 Eigenvalues --- 0.12767 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28079 0.30976 0.31625 Eigenvalues --- 0.32372 0.32399 0.32894 0.33345 0.35140 Eigenvalues --- 0.35141 0.35178 0.35215 0.37297 0.53661 Eigenvalues --- 0.56021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.22494107D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13225 0.02227 -0.33267 0.17815 Iteration 1 RMS(Cart)= 0.00224235 RMS(Int)= 0.00002033 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77190 0.00014 0.00015 0.00036 0.00049 2.77238 R2 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R3 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R4 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R5 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 R6 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R7 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 0.00000 0.00003 -0.00007 -0.00004 2.05579 R9 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R10 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R11 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 R12 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R13 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R14 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07184 A1 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A2 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A3 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A4 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A5 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A6 2.10569 0.00013 0.00084 0.00041 0.00125 2.10694 A7 2.10697 0.00015 0.00130 0.00016 0.00143 2.10840 A8 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A9 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A10 2.10697 0.00015 0.00130 0.00016 0.00143 2.10840 A11 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A12 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A13 1.89202 0.00001 0.00016 0.00028 0.00044 1.89246 A14 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A15 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95337 A16 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A17 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A18 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A19 1.95407 -0.00001 -0.00042 -0.00036 -0.00069 1.95337 A20 1.89202 0.00001 0.00016 0.00028 0.00044 1.89246 A21 1.93533 -0.00005 -0.00014 -0.00022 -0.00038 1.93495 A22 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A23 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A24 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 D1 0.23634 0.00007 0.00319 0.00062 0.00382 0.24017 D2 -2.92474 0.00004 0.00233 0.00085 0.00318 -2.92156 D3 -2.92474 0.00004 0.00233 0.00085 0.00318 -2.92156 D4 0.19737 0.00001 0.00147 0.00107 0.00254 0.19990 D5 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D6 0.03554 -0.00003 -0.00170 -0.00005 -0.00174 0.03379 D7 -0.01632 0.00000 0.00068 -0.00021 0.00047 -0.01586 D8 -3.08617 0.00000 -0.00080 -0.00027 -0.00106 -3.08723 D9 3.10538 -0.00003 -0.00022 0.00001 -0.00022 3.10516 D10 0.03554 -0.00003 -0.00170 -0.00005 -0.00174 0.03379 D11 -0.01632 0.00000 0.00068 -0.00021 0.00047 -0.01586 D12 -3.08617 0.00000 -0.00080 -0.00027 -0.00106 -3.08723 D13 -0.52215 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D14 1.58856 0.00001 -0.00162 -0.00039 -0.00200 1.58656 D15 -2.67147 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D16 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D17 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D18 0.54045 -0.00003 -0.00298 -0.00043 -0.00341 0.53704 D19 1.58856 0.00001 -0.00162 -0.00039 -0.00200 1.58656 D20 -2.67147 -0.00002 -0.00145 -0.00036 -0.00182 -2.67329 D21 -0.52215 -0.00001 -0.00090 -0.00100 -0.00191 -0.52406 D22 -1.48270 0.00000 -0.00315 -0.00046 -0.00360 -1.48630 D23 0.54045 -0.00003 -0.00298 -0.00043 -0.00341 0.53704 D24 2.68977 -0.00002 -0.00243 -0.00107 -0.00350 2.68627 D25 0.73158 0.00005 0.00232 0.00138 0.00371 0.73529 D26 -1.36772 0.00003 0.00268 0.00090 0.00359 -1.36413 D27 2.89054 0.00001 0.00239 0.00072 0.00312 2.89366 D28 -1.36772 0.00003 0.00268 0.00090 0.00359 -1.36413 D29 2.81617 0.00001 0.00304 0.00043 0.00346 2.81963 D30 0.79124 -0.00001 0.00275 0.00025 0.00299 0.79423 D31 2.89054 0.00001 0.00239 0.00072 0.00312 2.89366 D32 0.79124 -0.00001 0.00275 0.00024 0.00299 0.79423 D33 -1.23369 -0.00003 0.00246 0.00006 0.00253 -1.23116 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006500 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.706502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252175 -0.723939 -0.118309 2 6 0 -1.252177 0.723936 0.118310 3 6 0 -0.105629 1.423478 0.092450 4 6 0 -0.105625 -1.423478 -0.092450 5 1 0 -2.202872 -1.221664 -0.296255 6 1 0 -2.202875 1.221658 0.296256 7 1 0 -0.107808 2.502074 0.234253 8 1 0 -0.107800 -2.502074 -0.234253 9 6 0 1.203485 -0.736298 0.224880 10 1 0 1.370213 -0.789313 1.314626 11 1 0 2.044965 -1.267667 -0.235111 12 6 0 1.203483 0.736301 -0.224881 13 1 0 1.370210 0.789317 -1.314627 14 1 0 2.044961 1.267673 0.235110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467082 0.000000 3 C 2.443437 1.343354 0.000000 4 C 1.343354 2.443437 2.852954 0.000000 5 H 1.087759 2.204778 3.397984 2.116768 0.000000 6 H 2.204778 1.087759 2.116768 3.397984 2.514139 7 H 3.441081 2.117734 1.087880 3.939124 4.305457 8 H 2.117734 3.441081 3.939124 1.087880 2.456139 9 C 2.479556 2.859005 2.529021 1.512179 3.480004 10 H 2.989063 3.255460 2.927160 2.135446 3.943197 11 H 3.343712 3.868143 3.460435 2.160941 4.248526 12 C 2.859005 2.479556 1.512179 2.529021 3.929627 13 H 3.255460 2.989063 2.135446 2.927160 4.224694 14 H 3.868143 3.343712 2.160941 3.460435 4.952094 6 7 8 9 10 6 H 0.000000 7 H 2.456139 0.000000 8 H 4.305457 5.026032 0.000000 9 C 3.929627 3.493798 2.246829 0.000000 10 H 4.224694 3.766295 2.741734 1.103701 0.000000 11 H 4.952094 4.366426 2.481564 1.096373 1.756644 12 C 3.480004 2.246829 3.493798 1.539750 2.173793 13 H 3.943197 2.741734 3.766295 2.173793 3.066764 14 H 4.248525 2.481564 4.366426 2.173496 2.419056 11 12 13 14 11 H 0.000000 12 C 2.173496 0.000000 13 H 2.419056 1.103701 0.000000 14 H 2.578576 1.096373 1.756644 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260293 0.726138 0.103955 2 6 0 -1.260293 -0.726138 -0.103955 3 6 0 -0.113744 -1.425029 -0.064251 4 6 0 -0.113745 1.425029 0.064251 5 1 0 -2.210991 1.227286 0.272013 6 1 0 -2.210991 -1.227287 -0.272013 7 1 0 -0.115921 -2.506221 -0.184674 8 1 0 -0.115922 2.506221 0.184674 9 6 0 1.195366 0.731703 -0.239413 10 1 0 1.362094 0.763135 -1.329995 11 1 0 2.036845 1.272077 0.209968 12 6 0 1.195367 -0.731703 0.239413 13 1 0 1.362094 -0.763134 1.329995 14 1 0 2.036846 -1.272076 -0.209968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548308 5.0408601 2.6736297 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574961656 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000000 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911807 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030014 -0.000092135 -0.000009936 2 6 0.000030020 0.000092135 0.000009935 3 6 -0.000053459 0.000003505 0.000023662 4 6 -0.000053457 -0.000003503 -0.000023663 5 1 -0.000004140 0.000007550 -0.000002094 6 1 -0.000004143 -0.000007549 0.000002094 7 1 0.000000179 0.000007487 -0.000005795 8 1 0.000000178 -0.000007487 0.000005796 9 6 0.000044474 0.000043935 0.000053590 10 1 -0.000010231 0.000001087 -0.000033945 11 1 -0.000006838 -0.000006522 0.000005765 12 6 0.000044473 -0.000043933 -0.000053586 13 1 -0.000010231 -0.000001089 0.000033943 14 1 -0.000006839 0.000006522 -0.000005766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092135 RMS 0.000031808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070755 RMS 0.000013990 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.70D-06 DEPred=-1.71D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.3478D+00 4.7981D-02 Trust test= 9.95D-01 RLast= 1.60D-02 DXMaxT set to 8.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01277 0.01336 0.01634 0.01976 Eigenvalues --- 0.02230 0.02346 0.03814 0.04228 0.05462 Eigenvalues --- 0.05997 0.09007 0.09324 0.09584 0.12025 Eigenvalues --- 0.12280 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20943 0.21999 0.28061 0.30974 0.31655 Eigenvalues --- 0.32372 0.32894 0.32983 0.33237 0.35139 Eigenvalues --- 0.35140 0.35178 0.35216 0.38158 0.53657 Eigenvalues --- 0.55702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66375866D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25447 -0.28563 0.01580 0.05095 -0.03558 Iteration 1 RMS(Cart)= 0.00077001 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R2 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R3 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R4 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R5 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R6 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R10 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R11 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 R12 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R13 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R14 2.07184 0.00000 -0.00003 0.00002 0.00000 2.07184 A1 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A2 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A3 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A4 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A5 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A6 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A7 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A8 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A9 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A10 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A11 2.10166 -0.00001 -0.00012 -0.00006 -0.00020 2.10146 A12 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A13 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A14 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A15 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A16 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A17 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A18 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A19 1.95337 0.00000 -0.00026 0.00002 -0.00027 1.95311 A20 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A21 1.93495 -0.00001 0.00003 -0.00004 0.00000 1.93495 A22 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A23 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A24 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 D1 0.24017 0.00000 0.00067 -0.00004 0.00062 0.24079 D2 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D3 -2.92156 0.00000 0.00064 0.00001 0.00065 -2.92091 D4 0.19990 0.00000 0.00061 0.00007 0.00068 0.20058 D5 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D6 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D7 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D8 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D9 3.10516 -0.00001 -0.00002 -0.00010 -0.00012 3.10504 D10 0.03379 0.00000 -0.00009 0.00005 -0.00004 0.03376 D11 -0.01586 0.00000 0.00001 -0.00015 -0.00015 -0.01600 D12 -3.08723 0.00000 -0.00006 -0.00001 -0.00006 -3.08729 D13 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D14 1.58656 0.00000 -0.00100 -0.00019 -0.00120 1.58536 D15 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D16 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D17 -1.48630 0.00000 -0.00106 -0.00005 -0.00112 -1.48742 D18 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D19 1.58656 0.00000 -0.00100 -0.00019 -0.00120 1.58536 D20 -2.67329 -0.00001 -0.00083 -0.00023 -0.00105 -2.67434 D21 -0.52406 0.00000 -0.00096 -0.00007 -0.00103 -0.52509 D22 -1.48630 0.00000 -0.00106 -0.00005 -0.00112 -1.48742 D23 0.53704 0.00000 -0.00089 -0.00008 -0.00097 0.53607 D24 2.68627 0.00000 -0.00102 0.00007 -0.00095 2.68532 D25 0.73529 0.00001 0.00143 0.00011 0.00153 0.73682 D26 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D27 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D28 -1.36413 0.00001 0.00147 0.00019 0.00166 -1.36247 D29 2.81963 0.00000 0.00152 0.00027 0.00180 2.82143 D30 0.79423 0.00000 0.00134 0.00025 0.00159 0.79583 D31 2.89366 0.00000 0.00130 0.00017 0.00146 2.89512 D32 0.79423 0.00000 0.00134 0.00025 0.00159 0.79583 D33 -1.23116 0.00000 0.00117 0.00023 0.00139 -1.22977 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002577 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-5.075505D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252024 -0.723941 -0.118664 2 6 0 -1.252026 0.723937 0.118665 3 6 0 -0.105496 1.423474 0.092771 4 6 0 -0.105491 -1.423475 -0.092771 5 1 0 -2.202723 -1.221467 -0.297159 6 1 0 -2.202727 1.221461 0.297160 7 1 0 -0.107532 2.502027 0.234961 8 1 0 -0.107524 -2.502028 -0.234961 9 6 0 1.203437 -0.736127 0.225295 10 1 0 1.369236 -0.788442 1.315164 11 1 0 2.045281 -1.267735 -0.233747 12 6 0 1.203435 0.736130 -0.225296 13 1 0 1.369233 0.788446 -1.315165 14 1 0 2.045277 1.267741 0.233746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 1.343337 2.443486 2.852989 0.000000 5 H 1.087760 2.204843 3.397959 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397959 2.514182 7 H 3.441189 2.117781 1.087887 3.939160 4.305507 8 H 2.117781 3.441189 3.939160 1.087887 2.456331 9 C 2.479464 2.858750 2.528783 1.512252 3.480006 10 H 2.988482 3.254215 2.926031 2.135502 3.942840 11 H 3.343827 3.868228 3.460500 2.161007 4.248729 12 C 2.858750 2.479464 1.512252 2.528783 3.929283 13 H 3.254215 2.988482 2.135502 2.926031 4.223146 14 H 3.868228 3.343827 2.161007 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026072 0.000000 9 C 3.929283 3.493476 2.246967 0.000000 10 H 4.223146 3.764953 2.742277 1.103649 0.000000 11 H 4.952123 4.366394 2.481542 1.096371 1.756669 12 C 3.480006 2.246967 3.493476 1.539666 2.173667 13 H 3.942840 2.742277 3.764953 2.173667 3.066791 14 H 4.248729 2.481542 4.366394 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 -0.113665 1.425044 0.064320 5 1 0 -2.210896 1.227156 0.272703 6 1 0 -2.210896 -1.227156 -0.272703 7 1 0 -0.115699 -2.506222 -0.184939 8 1 0 -0.115699 2.506222 0.184940 9 6 0 1.195265 0.731482 -0.239954 10 1 0 1.361063 0.762019 -1.330650 11 1 0 2.037108 1.272154 0.208379 12 6 0 1.195265 -0.731482 0.239954 13 1 0 1.361063 -0.762018 1.330650 14 1 0 2.037108 -1.272154 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739985 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609328486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007806 -0.000016731 -0.000000990 2 6 0.000007808 0.000016731 0.000000990 3 6 -0.000016690 0.000000060 -0.000000790 4 6 -0.000016690 -0.000000059 0.000000789 5 1 -0.000001284 0.000002005 0.000001808 6 1 -0.000001284 -0.000002005 -0.000001808 7 1 -0.000001315 -0.000000250 -0.000003146 8 1 -0.000001316 0.000000250 0.000003147 9 6 0.000018385 0.000010553 0.000007338 10 1 -0.000001356 -0.000002018 -0.000004273 11 1 -0.000005546 0.000000640 0.000000990 12 6 0.000018385 -0.000010552 -0.000007336 13 1 -0.000001356 0.000002017 0.000004273 14 1 -0.000005546 -0.000000640 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018385 RMS 0.000007563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012436 RMS 0.000003240 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.51D-08 DEPred=-5.08D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.17D-03 DXMaxT set to 8.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01634 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04204 0.05462 Eigenvalues --- 0.06012 0.08892 0.09322 0.09411 0.12022 Eigenvalues --- 0.12081 0.15940 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28049 0.30974 0.31381 Eigenvalues --- 0.32328 0.32372 0.32894 0.33385 0.35037 Eigenvalues --- 0.35140 0.35161 0.35178 0.35458 0.53656 Eigenvalues --- 0.54556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07471 -0.08729 0.00899 -0.00362 0.00722 Iteration 1 RMS(Cart)= 0.00021154 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R2 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R7 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R8 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R9 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R10 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R11 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R12 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R13 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R14 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 A1 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A2 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A3 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A5 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A6 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A8 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A9 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A10 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A11 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A12 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A17 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A18 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A19 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A22 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A23 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A24 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 D1 0.24079 0.00000 -0.00017 0.00002 -0.00015 0.24064 D2 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D3 -2.92091 0.00000 -0.00016 0.00001 -0.00014 -2.92105 D4 0.20058 0.00000 -0.00015 0.00001 -0.00014 0.20044 D5 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D6 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D7 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D8 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D9 3.10504 0.00000 -0.00003 0.00003 0.00000 3.10504 D10 0.03376 0.00000 0.00002 -0.00002 0.00000 0.03376 D11 -0.01600 0.00000 -0.00004 0.00003 -0.00001 -0.01601 D12 -3.08729 0.00000 0.00001 -0.00001 -0.00001 -3.08730 D13 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D14 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D15 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D16 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D17 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D18 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D19 1.58536 0.00000 0.00033 0.00002 0.00035 1.58570 D20 -2.67434 0.00000 0.00026 0.00002 0.00028 -2.67406 D21 -0.52509 0.00000 0.00025 0.00002 0.00027 -0.52483 D22 -1.48742 0.00000 0.00037 -0.00002 0.00035 -1.48707 D23 0.53607 0.00000 0.00030 -0.00002 0.00028 0.53635 D24 2.68532 0.00000 0.00029 -0.00003 0.00027 2.68558 D25 0.73682 0.00000 -0.00037 -0.00002 -0.00040 0.73643 D26 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D27 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D28 -1.36247 0.00000 -0.00043 0.00000 -0.00043 -1.36290 D29 2.82143 0.00000 -0.00049 0.00003 -0.00046 2.82096 D30 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D31 2.89512 0.00000 -0.00039 -0.00004 -0.00043 2.89469 D32 0.79583 0.00000 -0.00045 -0.00001 -0.00046 0.79536 D33 -1.22977 0.00000 -0.00041 -0.00006 -0.00047 -1.23023 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.756029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3557 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9059 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.9341 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.917 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8888 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9341 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.917 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8888 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8574 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8344 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2282 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0856 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2226 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7148 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8574 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.2169 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0636 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8782 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0636 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6558 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5976 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8782 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5976 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252024 -0.723941 -0.118664 2 6 0 -1.252026 0.723937 0.118665 3 6 0 -0.105496 1.423474 0.092771 4 6 0 -0.105491 -1.423475 -0.092771 5 1 0 -2.202723 -1.221467 -0.297159 6 1 0 -2.202727 1.221461 0.297160 7 1 0 -0.107532 2.502027 0.234961 8 1 0 -0.107524 -2.502028 -0.234961 9 6 0 1.203437 -0.736127 0.225295 10 1 0 1.369236 -0.788442 1.315164 11 1 0 2.045281 -1.267735 -0.233747 12 6 0 1.203435 0.736130 -0.225296 13 1 0 1.369233 0.788446 -1.315165 14 1 0 2.045277 1.267741 0.233746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 1.343337 2.443486 2.852989 0.000000 5 H 1.087760 2.204843 3.397959 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397959 2.514182 7 H 3.441189 2.117781 1.087887 3.939160 4.305507 8 H 2.117781 3.441189 3.939160 1.087887 2.456331 9 C 2.479464 2.858750 2.528783 1.512252 3.480006 10 H 2.988482 3.254215 2.926031 2.135502 3.942840 11 H 3.343827 3.868228 3.460500 2.161007 4.248729 12 C 2.858750 2.479464 1.512252 2.528783 3.929283 13 H 3.254215 2.988482 2.135502 2.926031 4.223146 14 H 3.868228 3.343827 2.161007 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026072 0.000000 9 C 3.929283 3.493476 2.246967 0.000000 10 H 4.223146 3.764953 2.742277 1.103649 0.000000 11 H 4.952123 4.366394 2.481542 1.096371 1.756669 12 C 3.480006 2.246967 3.493476 1.539666 2.173667 13 H 3.942840 2.742277 3.764953 2.173667 3.066791 14 H 4.248729 2.481542 4.366394 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 -0.113665 1.425044 0.064320 5 1 0 -2.210896 1.227156 0.272703 6 1 0 -2.210896 -1.227156 -0.272703 7 1 0 -0.115699 -2.506222 -0.184939 8 1 0 -0.115699 2.506222 0.184940 9 6 0 1.195265 0.731482 -0.239954 10 1 0 1.361063 0.762019 -1.330650 11 1 0 2.037108 1.272154 0.208379 12 6 0 1.195265 -0.731482 0.239954 13 1 0 1.361063 -0.762018 1.330650 14 1 0 2.037108 -1.272154 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739985 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69235 -0.69412 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.02271 0.02480 0.69229 0.69418 -0.11409 47 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 50 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 54 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 58 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 72 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 73 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 76 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 77 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 91 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 92 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 95 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 96 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 -0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 -0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 -0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 -0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 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0.02959 0.09445 0.04707 -0.17970 68 2S 0.16619 -0.08456 0.10476 -0.08584 -0.05635 69 9 C 1S 0.01185 -0.03454 0.00950 -0.05442 0.01764 70 2S -0.14505 -0.09118 -0.17739 -0.17309 -0.03270 71 2PX 0.07487 -0.08961 0.07978 -0.08887 0.01681 72 2PY -0.00081 -0.07329 -0.00191 -0.07846 0.04324 73 2PZ -0.01264 -0.03266 -0.02679 0.07344 -0.05749 74 3S -0.33822 1.19006 -0.06152 1.75916 -0.15339 75 3PX -0.05011 -0.64856 0.05538 -0.51669 0.05325 76 3PY -0.19531 -0.29571 0.06409 -0.48670 0.16924 77 3PZ -0.24911 0.18095 0.38260 0.45604 -0.15624 78 4XX -0.05185 -0.21673 0.06479 0.08238 -0.30607 79 4YY 0.26055 0.02011 0.20021 0.28283 -0.12369 80 4ZZ -0.20327 0.16171 -0.21742 -0.41610 0.47825 81 4XY -0.23654 -0.09282 0.05757 0.09951 -0.32466 82 4XZ -0.31792 -0.57890 -0.10217 -0.25287 -0.06628 83 4YZ 0.22197 -0.15638 0.15638 -0.08718 0.12387 84 10 H 1S 0.05758 -0.26133 0.21002 0.14928 -0.28674 85 2S -0.11524 0.12313 0.02763 0.06284 0.04711 86 11 H 1S 0.25387 0.34644 -0.09131 -0.06189 0.19757 87 2S 0.06091 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95 V V V V V Eigenvalues -- 2.38947 2.52027 2.53031 2.55997 2.60914 1 1 C 1S -0.01098 0.02571 -0.03708 0.01861 -0.09936 2 2S -0.05735 0.14973 -0.06719 0.05954 -0.39068 3 2PX 0.04652 -0.00077 -0.02276 -0.13653 0.08218 4 2PY 0.02971 -0.03697 -0.18844 -0.13348 -0.16789 5 2PZ 0.01903 0.01658 -0.07645 -0.03240 -0.02678 6 3S 0.86089 -0.91922 1.08874 -0.96922 4.55880 7 3PX 0.39876 -0.51208 0.42811 -0.57027 1.70276 8 3PY 0.17486 -0.06073 -0.50706 -0.02119 -1.48743 9 3PZ -0.00395 0.09876 -0.11823 0.02054 -0.32041 10 4XX 0.18028 -0.25913 -0.22846 -0.25899 0.17450 11 4YY -0.03257 0.02818 0.39329 0.12039 0.50613 12 4ZZ -0.12681 0.26744 -0.20253 0.10635 -0.68187 13 4XY 0.02945 0.04226 0.23978 -0.04689 -0.28608 14 4XZ 0.08328 0.27900 -0.08177 -0.31732 -0.10630 15 4YZ -0.05041 0.19125 -0.00731 -0.50375 0.20992 16 2 C 1S -0.01098 0.02571 0.03708 0.01861 0.09936 17 2S -0.05735 0.14973 0.06719 0.05954 0.39068 18 2PX 0.04652 -0.00077 0.02276 -0.13653 -0.08218 19 2PY -0.02971 0.03697 -0.18844 0.13348 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4YZ 0.17302 0.24535 0.04649 -0.05912 -0.04036 61 5 H 1S -0.06509 0.16488 0.16251 0.06036 -0.26609 62 2S 0.07629 -0.13150 0.10059 -0.14073 0.55699 63 6 H 1S -0.06509 0.16488 -0.16251 0.06036 0.26609 64 2S 0.07629 -0.13150 -0.10059 -0.14073 -0.55699 65 7 H 1S -0.01053 -0.30506 -0.00104 -0.06847 -0.13933 66 2S -0.17471 0.25778 0.03700 0.25982 0.25045 67 8 H 1S -0.01053 -0.30506 0.00104 -0.06847 0.13933 68 2S -0.17471 0.25778 -0.03700 0.25982 -0.25045 69 9 C 1S -0.00101 0.04190 0.03239 0.02562 -0.04403 70 2S -0.06171 0.11257 -0.05895 0.16530 -0.13592 71 2PX -0.02547 0.10762 0.08990 0.09219 -0.06132 72 2PY 0.05200 -0.03668 0.04378 -0.11968 -0.11817 73 2PZ -0.00860 -0.04705 -0.06213 -0.01829 0.03562 74 3S -0.00290 -1.12369 -0.44886 -0.84687 1.92476 75 3PX -0.30003 0.62019 0.26224 0.51361 -0.36670 76 3PY -0.38329 -0.23137 -0.15268 0.04276 -0.54783 77 3PZ -0.40660 -0.25495 -0.00796 0.06204 0.35185 78 4XX -0.21036 -0.40140 -0.16581 -0.20751 -0.14768 79 4YY -0.25055 0.17351 -0.14134 -0.01120 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97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00096 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00177 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00496 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00251 0.00000 0.00001 0.00006 0.00000 106 2S -0.00987 0.00000 0.00027 0.00018 -0.00022 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00037 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16548 86 11 H 1S 0.00263 0.00158 0.00071 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00109 0.00005 0.00000 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00028 -0.00169 -0.00623 94 3PX 0.00070 0.00009 0.00000 -0.00020 -0.00042 95 3PY 0.00000 0.00000 0.00016 -0.00177 -0.00496 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 106 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11367 0.15703 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00110 0.00000 0.00000 0.39556 91 2PY -0.00042 -0.00629 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22795 0.00000 94 3PX -0.00033 -0.00133 0.00000 0.00000 0.10393 95 3PY -0.00251 -0.00987 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00191 0.00000 98 4YY 0.00006 0.00018 -0.00123 -0.00378 0.00000 99 4ZZ 0.00000 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00090 -0.00159 0.02636 0.00195 104 2S -0.00118 -0.00487 -0.00043 0.00858 0.00112 105 14 H 1S 0.00000 -0.00005 -0.00170 0.02778 0.05708 106 2S -0.00005 0.00002 -0.00067 0.01076 0.03650 91 92 93 94 95 91 2PY 0.38813 92 2PZ 0.00000 0.40177 93 3S 0.00000 0.00000 0.28464 94 3PX 0.00000 0.00000 0.00000 0.09149 95 3PY 0.09597 0.00000 0.00000 0.00000 0.07637 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00046 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00295 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00003 0.09365 0.03058 0.00176 0.00007 104 2S 0.00002 0.06135 0.00317 0.00127 0.00006 105 14 H 1S 0.02347 0.01731 0.03186 0.03594 0.01430 106 2S 0.01576 0.01169 0.00795 0.03430 0.01458 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 104 2S 0.06228 -0.00265 -0.00250 0.00708 0.00000 105 14 H 1S 0.00988 0.00210 -0.00046 -0.00071 0.00263 106 2S 0.01045 0.00285 -0.00039 -0.00171 0.00056 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00037 0.00002 0.21337 104 2S 0.00012 0.00001 0.11382 0.16548 105 14 H 1S 0.00158 0.00071 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 0.665112 0.361585 -0.047882 2 C 0.435981 4.826546 0.665112 -0.032211 -0.047882 0.361585 3 C -0.032211 0.665112 4.934232 -0.039849 0.005827 -0.050021 4 C 0.665112 -0.032211 -0.039849 4.934232 -0.050021 0.005827 5 H 0.361585 -0.047882 0.005827 -0.050021 0.614979 -0.005102 6 H -0.047882 0.361585 -0.050021 0.005827 -0.005102 0.614979 7 H 0.005068 -0.035830 0.361438 0.000278 -0.000167 -0.008026 8 H -0.035830 0.005068 0.000278 0.361438 -0.008026 -0.000167 9 C -0.035436 -0.027372 -0.028050 0.371965 0.006482 -0.000093 10 H -0.007369 0.003809 0.001472 -0.041263 -0.000178 0.000007 11 H 0.003142 0.000777 0.003799 -0.029602 -0.000148 0.000009 12 C -0.027372 -0.035436 0.371965 -0.028050 -0.000093 0.006482 13 H 0.003809 -0.007369 -0.041263 0.001472 0.000007 -0.000178 14 H 0.000777 0.003142 -0.029602 0.003799 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005068 -0.035830 -0.035436 -0.007369 0.003142 -0.027372 2 C -0.035830 0.005068 -0.027372 0.003809 0.000777 -0.035436 3 C 0.361438 0.000278 -0.028050 0.001472 0.003799 0.371965 4 C 0.000278 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.008026 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.600692 0.000013 0.003777 0.000035 -0.000140 -0.051529 8 H 0.000013 0.600692 -0.051529 0.002542 -0.004162 0.003777 9 C 0.003777 -0.051529 5.031065 0.359874 0.364904 0.372943 10 H 0.000035 0.002542 0.359874 0.606490 -0.037742 -0.036899 11 H -0.000140 -0.004162 0.364904 -0.037742 0.599606 -0.032908 12 C -0.051529 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.002542 0.000035 -0.036899 0.006698 -0.006978 0.359874 14 H -0.004162 -0.000140 -0.032908 -0.006978 -0.000081 0.364904 13 14 1 C 0.003809 0.000777 2 C -0.007369 0.003142 3 C -0.041263 -0.029602 4 C 0.001472 0.003799 5 H 0.000007 0.000009 6 H -0.000178 -0.000148 7 H 0.002542 -0.004162 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 H 0.006698 -0.006978 11 H -0.006978 -0.000081 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.123125 5 H 0.122729 6 H 0.122729 7 H 0.126011 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C 0.002886 9 C -0.009696 12 C -0.009696 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609328486D+02 E-N=-9.769113085354D+02 KE= 2.310703019074D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058671 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176105 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638507 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517437 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740594 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085040 96 V 2.679317 4.302159 97 V 2.691860 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703019074D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H8|LLT15|19-Oct- 2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.25202380 46,-0.7239408037,-0.1186640843|C,-1.2520258894,0.723936977,0.118664615 5|C,-0.1054956433,1.4234744825,0.0927708037|C,-0.1054914761,-1.4234749 161,-0.0927708397|H,-2.2027230911,-1.2214674788,-0.2971587358|H,-2.202 7265609,1.2214608439,0.2971597112|H,-0.107531717,2.5020274669,0.234960 8275|H,-0.107524419,-2.5020279011,-0.2349608991|C,1.2034368117,-0.7361 266822,0.2252950067|H,1.3692358124,-0.7884424491,1.3151642246|H,2.0452 811052,-1.2677348881,-0.2337470027|C,1.2034345304,0.7361301254,-0.2252 956585|H,1.3692328835,0.7884464074,-1.3151649496|H,2.0452774582,1.2677 408161,0.2337459806||Version=EM64W-G09RevD.01|State=1-A|HF=-233.418911 9|RMSD=2.592e-009|RMSF=7.563e-006|Dipole=0.1485158,0.0000002,0.|Quadru pole=1.1522424,0.8934903,-2.0457327,0.0000005,-0.0000013,0.3572761|PG= C01 [X(C6H8)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:22:04 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2520238046,-0.7239408037,-0.1186640843 C,0,-1.2520258894,0.723936977,0.1186646155 C,0,-0.1054956433,1.4234744825,0.0927708037 C,0,-0.1054914761,-1.4234749161,-0.0927708397 H,0,-2.2027230911,-1.2214674788,-0.2971587358 H,0,-2.2027265609,1.2214608439,0.2971597112 H,0,-0.107531717,2.5020274669,0.2349608275 H,0,-0.107524419,-2.5020279011,-0.2349608991 C,0,1.2034368117,-0.7361266822,0.2252950067 H,0,1.3692358124,-0.7884424491,1.3151642246 H,0,2.0452811052,-1.2677348881,-0.2337470027 C,0,1.2034345304,0.7361301254,-0.2252956585 H,0,1.3692328835,0.7884464074,-1.3151649496 H,0,2.0452774582,1.2677408161,0.2337459806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0964 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5487 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7261 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5487 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7261 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.8079 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4049 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6676 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.8079 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.4049 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6676 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4323 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8645 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9696 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5317 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9451 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9048 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.4323 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.8645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5317 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9451 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9696 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 13.7962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -167.3557 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -167.3557 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 11.4924 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 177.9059 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.9341 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.917 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -176.8888 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 177.9059 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.9341 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.917 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -176.8888 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -30.0856 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 90.8344 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -153.2282 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 153.8574 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -85.2226 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 30.7148 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 90.8344 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -153.2282 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -30.0856 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.2226 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.7148 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.8574 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 42.2169 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.0636 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8782 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -78.0636 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.6558 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.5976 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 165.8782 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.5976 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.4606 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252024 -0.723941 -0.118664 2 6 0 -1.252026 0.723937 0.118665 3 6 0 -0.105496 1.423474 0.092771 4 6 0 -0.105491 -1.423475 -0.092771 5 1 0 -2.202723 -1.221467 -0.297159 6 1 0 -2.202727 1.221461 0.297160 7 1 0 -0.107532 2.502027 0.234961 8 1 0 -0.107524 -2.502028 -0.234961 9 6 0 1.203437 -0.736127 0.225295 10 1 0 1.369236 -0.788442 1.315164 11 1 0 2.045281 -1.267735 -0.233747 12 6 0 1.203435 0.736130 -0.225296 13 1 0 1.369233 0.788446 -1.315165 14 1 0 2.045277 1.267741 0.233746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467200 0.000000 3 C 2.443486 1.343337 0.000000 4 C 1.343337 2.443486 2.852989 0.000000 5 H 1.087760 2.204843 3.397959 2.116828 0.000000 6 H 2.204843 1.087760 2.116828 3.397959 2.514182 7 H 3.441189 2.117781 1.087887 3.939160 4.305507 8 H 2.117781 3.441189 3.939160 1.087887 2.456331 9 C 2.479464 2.858750 2.528783 1.512252 3.480006 10 H 2.988482 3.254215 2.926031 2.135502 3.942840 11 H 3.343827 3.868228 3.460500 2.161007 4.248729 12 C 2.858750 2.479464 1.512252 2.528783 3.929283 13 H 3.254215 2.988482 2.135502 2.926031 4.223146 14 H 3.868228 3.343827 2.161007 3.460500 4.952123 6 7 8 9 10 6 H 0.000000 7 H 2.456331 0.000000 8 H 4.305507 5.026072 0.000000 9 C 3.929283 3.493476 2.246967 0.000000 10 H 4.223146 3.764953 2.742277 1.103649 0.000000 11 H 4.952123 4.366394 2.481542 1.096371 1.756669 12 C 3.480006 2.246967 3.493476 1.539666 2.173667 13 H 3.942840 2.742277 3.764953 2.173667 3.066791 14 H 4.248729 2.481542 4.366394 2.173534 2.419584 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419584 1.103649 0.000000 14 H 2.578214 1.096371 1.756669 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260196 0.726165 0.104181 2 6 0 -1.260196 -0.726165 -0.104181 3 6 0 -0.113665 -1.425044 -0.064320 4 6 0 -0.113665 1.425044 0.064320 5 1 0 -2.210896 1.227156 0.272703 6 1 0 -2.210896 -1.227156 -0.272703 7 1 0 -0.115699 -2.506222 -0.184939 8 1 0 -0.115699 2.506222 0.184940 9 6 0 1.195265 0.731482 -0.239954 10 1 0 1.361063 0.762019 -1.330650 11 1 0 2.037108 1.272154 0.208379 12 6 0 1.195265 -0.731482 0.239954 13 1 0 1.361063 -0.762018 1.330650 14 1 0 2.037108 -1.272154 -0.208379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547713 5.0411550 2.6739985 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.381425328892 1.372252087411 0.196873582284 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 -2.381425328892 1.372252087411 0.196873582284 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 -2.381425328892 1.372252087411 0.196873582284 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.381425328892 1.372252087411 0.196873582284 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.381425119252 -1.372252444672 -0.196873597825 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 -2.381425119252 -1.372252444672 -0.196873597825 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 -2.381425119252 -1.372252444672 -0.196873597825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.381425119252 -1.372252444672 -0.196873597825 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.214794882911 -2.692942322753 -0.121547952486 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 -0.214794882911 -2.692942322753 -0.121547952486 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 -0.214794882911 -2.692942322753 -0.121547952486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.214794882911 -2.692942322753 -0.121547952486 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.214795293561 2.692942295172 0.121547970164 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 -0.214795293561 2.692942295172 0.121547970164 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 -0.214795293561 2.692942295172 0.121547970164 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.214795293561 2.692942295172 0.121547970164 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.177987997411 2.318988114062 0.515333828151 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.177987997411 2.318988114062 0.515333828151 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.177987640424 -2.318988753632 -0.515333821946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.177987640424 -2.318988753632 -0.515333821946 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.218639397937 -4.736072398701 -0.349484979223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.218639397937 -4.736072398701 -0.349484979223 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.218640105618 4.736072361503 0.349485066280 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.218640105618 4.736072361503 0.349485066280 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.258722575259 1.382300056225 -0.453446433509 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 C9 Shell 26 SP 3 bf 70 - 73 2.258722575259 1.382300056225 -0.453446433509 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 C9 Shell 27 SP 1 bf 74 - 77 2.258722575259 1.382300056225 -0.453446433509 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.258722575259 1.382300056225 -0.453446433509 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 2.572036635440 1.440006592172 -2.514564634090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 2.572036635440 1.440006592172 -2.514564634090 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.849576380474 2.404022399587 0.393778417770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.849576380474 2.404022399587 0.393778417770 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 2.258722795003 -1.382299714717 0.453446429464 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 C12 Shell 34 SP 3 bf 89 - 92 2.258722795003 -1.382299714717 0.453446429464 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 C12 Shell 35 SP 1 bf 93 - 96 2.258722795003 -1.382299714717 0.453446429464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 2.258722795003 -1.382299714717 0.453446429464 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.572036919922 -1.440006249497 2.514564619250 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 2.572036919922 -1.440006249497 2.514564619250 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.849576731685 -2.404021805491 -0.393778484745 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 3.849576731685 -2.404021805491 -0.393778484745 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609328486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_631G_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066706. 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(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08742 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58234 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25075 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00112 0.00184 0.11373 0.10151 0.69262 2 2S -0.00011 0.00020 0.00516 0.00470 0.03442 3 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 4 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 5 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 6 3S 0.00037 -0.00226 0.00254 0.00299 -0.00823 7 3PX 0.00016 -0.00101 0.00165 0.00203 -0.00130 8 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 9 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 10 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 11 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 12 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 13 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 14 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 15 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00003 16 2 C 1S 0.00112 -0.00184 0.11374 -0.10150 0.69262 17 2S -0.00011 -0.00020 0.00516 -0.00470 0.03442 18 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 19 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 20 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 21 3S 0.00037 0.00226 0.00254 -0.00299 -0.00823 22 3PX 0.00016 0.00101 0.00165 -0.00203 -0.00130 23 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 24 3PZ -0.00002 0.00014 0.00023 -0.00018 -0.00014 25 4XX 0.00000 -0.00005 -0.00123 0.00114 -0.00652 26 4YY 0.00001 0.00000 -0.00129 0.00114 -0.00680 27 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 28 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 29 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 30 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 31 3 C 1S 0.02271 -0.02480 0.69236 -0.69411 -0.11409 32 2S 0.00084 -0.00113 0.03444 -0.03453 -0.00615 33 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 34 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 35 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 36 3S 0.00313 -0.00423 -0.01049 0.01072 0.00523 37 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 38 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 39 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 40 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 41 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 42 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 43 4XY -0.00007 0.00012 -0.00011 0.00008 0.00001 44 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 45 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 46 4 C 1S 0.02271 0.02480 0.69228 0.69419 -0.11409 47 2S 0.00084 0.00113 0.03444 0.03454 -0.00615 48 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 49 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 50 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 51 3S 0.00313 0.00423 -0.01049 -0.01073 0.00523 52 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 53 3PY -0.00130 -0.00170 0.00188 0.00162 -0.00154 54 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 55 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 56 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 57 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 58 4XY 0.00007 0.00012 0.00011 0.00008 -0.00001 59 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 60 4YZ -0.00005 0.00004 0.00001 0.00002 0.00001 61 5 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 62 2S 0.00013 -0.00033 0.00051 0.00041 0.00116 63 6 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 64 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 65 7 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 66 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 67 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 68 2S 0.00037 0.00020 0.00095 0.00109 0.00008 69 9 C 1S 0.70173 0.70184 -0.02280 -0.02494 0.00257 70 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 71 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 72 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 73 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 74 3S -0.01091 -0.01836 0.00280 0.00302 -0.00067 75 3PX 0.00104 0.00116 -0.00164 -0.00116 0.00021 76 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 77 3PZ 0.00020 -0.00101 -0.00014 0.00065 -0.00015 78 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 79 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 80 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 81 4XY 0.00006 0.00002 0.00014 0.00010 -0.00004 82 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 83 4YZ 0.00012 -0.00003 -0.00006 -0.00002 0.00002 84 10 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 85 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 86 11 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 87 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 88 12 C 1S 0.70174 -0.70184 -0.02280 0.02493 0.00257 89 2S 0.03531 -0.03572 -0.00137 0.00125 0.00008 90 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 91 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 92 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 93 3S -0.01091 0.01836 0.00280 -0.00302 -0.00067 94 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 95 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 96 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 97 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 98 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 99 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 100 4XY -0.00006 0.00002 -0.00014 0.00010 0.00004 101 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 102 4YZ 0.00012 0.00003 -0.00006 0.00002 0.00002 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 106 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 1 1 C 1S 0.69476 -0.09472 0.10589 0.07315 0.07804 2 2S 0.03505 0.18077 -0.20690 -0.14546 -0.15889 3 2PX 0.00018 0.05350 0.00091 -0.06342 -0.00987 4 2PY -0.00030 -0.02014 0.03760 -0.08558 -0.09619 5 2PZ -0.00005 -0.00799 0.00638 -0.00081 -0.01615 6 3S -0.01718 0.11809 -0.15157 -0.09249 -0.11541 7 3PX -0.00370 0.00463 0.00865 0.01138 0.02713 8 3PY 0.00300 -0.00393 0.00713 -0.02163 -0.03018 9 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 10 4XX -0.00623 0.00269 0.00132 -0.00646 -0.00334 11 4YY -0.00607 0.00294 -0.00518 0.00708 0.00683 12 4ZZ -0.00651 -0.01015 0.01031 0.00654 0.00636 13 4XY 0.00015 0.00048 0.00095 -0.00506 0.00048 14 4XZ 0.00001 -0.00140 0.00130 0.00131 0.00073 15 4YZ 0.00008 0.00181 -0.00267 0.00033 0.00010 16 2 C 1S -0.69476 -0.09472 0.10589 -0.07316 -0.07804 17 2S -0.03505 0.18077 -0.20690 0.14546 0.15889 18 2PX -0.00018 0.05350 0.00091 0.06342 0.00987 19 2PY -0.00030 0.02014 -0.03760 -0.08558 -0.09619 20 2PZ -0.00005 0.00799 -0.00638 -0.00081 -0.01615 21 3S 0.01718 0.11809 -0.15157 0.09249 0.11541 22 3PX 0.00370 0.00463 0.00865 -0.01138 -0.02713 23 3PY 0.00300 0.00393 -0.00713 -0.02163 -0.03018 24 3PZ 0.00070 0.00060 -0.00036 -0.00231 -0.00820 25 4XX 0.00623 0.00269 0.00132 0.00646 0.00334 26 4YY 0.00607 0.00294 -0.00518 -0.00708 -0.00683 27 4ZZ 0.00651 -0.01015 0.01031 -0.00654 -0.00636 28 4XY 0.00015 -0.00048 -0.00095 -0.00506 0.00048 29 4XZ 0.00001 0.00140 -0.00130 0.00131 0.00073 30 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 31 3 C 1S 0.10186 -0.09271 0.01519 -0.12679 -0.01449 32 2S 0.00550 0.17663 -0.02993 0.24689 0.02807 33 2PX -0.00015 -0.01119 0.10978 -0.02206 -0.16967 34 2PY 0.00014 0.05461 -0.01063 0.02039 0.00572 35 2PZ -0.00001 0.00629 0.01062 0.00578 -0.03167 36 3S -0.00799 0.11312 -0.02379 0.19779 0.04087 37 3PX 0.00095 0.00119 0.01982 0.00003 -0.04194 38 3PY -0.00296 0.00356 -0.00227 -0.00034 0.00748 39 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 40 4XX -0.00065 0.00303 0.00194 0.00255 -0.00213 41 4YY -0.00076 0.00222 -0.00019 0.00092 0.00025 42 4ZZ -0.00087 -0.00972 0.00191 -0.01192 -0.00209 43 4XY -0.00005 -0.00075 0.00968 -0.00131 -0.00816 44 4XZ 0.00003 0.00183 0.00154 0.00233 -0.00231 45 4YZ 0.00001 0.00156 0.00077 0.00205 -0.00182 46 4 C 1S -0.10186 -0.09271 0.01519 0.12679 0.01449 47 2S -0.00550 0.17663 -0.02993 -0.24689 -0.02807 48 2PX 0.00015 -0.01119 0.10978 0.02206 0.16967 49 2PY 0.00014 -0.05461 0.01063 0.02039 0.00572 50 2PZ -0.00001 -0.00629 -0.01062 0.00578 -0.03167 51 3S 0.00799 0.11312 -0.02379 -0.19779 -0.04087 52 3PX -0.00095 0.00119 0.01982 -0.00003 0.04194 53 3PY -0.00296 -0.00356 0.00227 -0.00034 0.00748 54 3PZ -0.00020 -0.00043 -0.00185 0.00085 -0.00809 55 4XX 0.00065 0.00303 0.00194 -0.00255 0.00213 56 4YY 0.00076 0.00222 -0.00019 -0.00092 -0.00025 57 4ZZ 0.00087 -0.00972 0.00191 0.01192 0.00209 58 4XY -0.00005 0.00075 -0.00968 -0.00131 -0.00816 59 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 60 4YZ -0.00001 0.00156 0.00077 -0.00205 0.00182 61 5 H 1S -0.00029 0.03726 -0.06327 -0.04174 -0.07658 62 2S 0.00046 0.00411 -0.01426 -0.00204 -0.02253 63 6 H 1S 0.00029 0.03726 -0.06327 0.04174 0.07658 64 2S -0.00046 0.00411 -0.01426 0.00204 0.02253 65 7 H 1S -0.00006 0.03672 -0.00650 0.07585 0.00979 66 2S -0.00021 0.00377 -0.00150 0.01736 0.00454 67 8 H 1S 0.00006 0.03672 -0.00650 -0.07585 -0.00979 68 2S 0.00021 0.00377 -0.00150 -0.01736 -0.00454 69 9 C 1S 0.00186 -0.08894 -0.11096 0.06272 -0.10245 70 2S 0.00027 0.16567 0.21507 -0.12107 0.20646 71 2PX 0.00004 -0.03693 0.02490 0.04252 0.01910 72 2PY 0.00000 -0.01987 -0.04045 -0.06396 0.09801 73 2PZ 0.00001 0.01382 0.01052 -0.00032 -0.04015 74 3S -0.00313 0.13095 0.18364 -0.10490 0.20506 75 3PX 0.00096 -0.00843 0.01144 0.00690 0.00975 76 3PY 0.00038 -0.00474 -0.00567 -0.01380 0.03514 77 3PZ -0.00051 -0.00131 0.00140 0.00217 -0.01682 78 4XX 0.00009 0.00171 -0.00510 -0.00599 0.00011 79 4YY 0.00005 0.00109 0.00325 0.00634 -0.01019 80 4ZZ 0.00003 -0.00287 0.00019 0.00083 0.00339 81 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 82 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 83 4YZ 0.00004 -0.00109 -0.00195 -0.00305 0.00532 84 10 H 1S 0.00009 0.04333 0.06717 -0.03748 0.09614 85 2S -0.00010 0.00153 0.01503 -0.00566 0.03500 86 11 H 1S 0.00007 0.04002 0.07234 -0.03993 0.09785 87 2S 0.00016 0.00579 0.01531 -0.00892 0.03809 88 12 C 1S -0.00186 -0.08894 -0.11096 -0.06272 0.10245 89 2S -0.00027 0.16567 0.21507 0.12107 -0.20646 90 2PX -0.00004 -0.03693 0.02490 -0.04252 -0.01910 91 2PY 0.00000 0.01987 0.04045 -0.06396 0.09801 92 2PZ 0.00001 -0.01382 -0.01052 -0.00032 -0.04015 93 3S 0.00313 0.13095 0.18364 0.10490 -0.20506 94 3PX -0.00096 -0.00843 0.01144 -0.00690 -0.00975 95 3PY 0.00038 0.00474 0.00567 -0.01380 0.03514 96 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 97 4XX -0.00009 0.00171 -0.00510 0.00599 -0.00011 98 4YY -0.00005 0.00109 0.00325 -0.00634 0.01019 99 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 100 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 101 4XZ 0.00002 0.00126 -0.00145 0.00135 0.00163 102 4YZ -0.00004 -0.00109 -0.00195 0.00305 -0.00532 103 13 H 1S -0.00009 0.04333 0.06717 0.03748 -0.09614 104 2S 0.00010 0.00153 0.01503 0.00566 -0.03500 105 14 H 1S -0.00007 0.04002 0.07234 0.03993 -0.09785 106 2S -0.00016 0.00579 0.01531 0.00892 -0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 1 1 C 1S 0.05787 0.00560 0.06298 -0.02964 0.00779 2 2S -0.11980 -0.01183 -0.13234 0.05836 -0.01357 3 2PX 0.13459 0.19485 0.08085 -0.10985 -0.15816 4 2PY 0.14376 -0.10993 -0.06823 0.02102 -0.22252 5 2PZ 0.00803 -0.02666 -0.00181 0.07401 -0.02815 6 3S -0.09809 -0.01758 -0.11924 0.09696 -0.01674 7 3PX 0.05081 0.06871 0.05138 -0.02026 -0.06039 8 3PY 0.03556 -0.03500 -0.02467 0.00015 -0.08068 9 3PZ 0.00030 -0.00776 0.00009 0.03212 -0.01111 10 4XX 0.00362 -0.00226 -0.00445 0.00392 -0.00124 11 4YY -0.00408 -0.00214 0.00883 -0.00341 0.00362 12 4ZZ 0.00435 -0.00015 0.00409 -0.00326 0.00103 13 4XY 0.00691 -0.00126 0.00955 -0.01039 -0.00194 14 4XZ 0.00089 0.00036 0.00405 0.00107 -0.00080 15 4YZ -0.00282 -0.00094 -0.00018 -0.00044 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1.06728 1.32641 -0.20357 53 3PY 0.93128 -0.43688 0.04527 -0.01371 0.79285 54 3PZ 0.17283 -0.04091 -0.09425 -0.26720 0.12217 55 4XX -0.20733 0.69292 0.20753 -0.12670 -0.60749 56 4YY -0.20387 -0.40999 -0.35479 -0.05608 0.49057 57 4ZZ 0.36963 -0.37157 0.02402 0.08759 0.19476 58 4XY -0.02914 0.36438 -0.71636 -0.67277 0.03182 59 4XZ 0.01007 0.02198 -0.13996 -0.04594 0.16765 60 4YZ -0.12062 -0.02324 -0.00454 0.10218 0.02277 61 5 H 1S -0.07208 -0.08629 -0.15646 0.02818 0.29325 62 2S 0.27401 -0.03584 0.10992 -0.01451 0.08908 63 6 H 1S 0.07208 -0.08629 -0.15646 -0.02818 -0.29325 64 2S -0.27401 -0.03584 0.10992 0.01451 -0.08908 65 7 H 1S -0.14757 0.19990 0.17535 -0.03479 0.22476 66 2S 0.24601 -0.02001 -0.08335 -0.02742 0.03529 67 8 H 1S 0.14757 0.19990 0.17535 0.03479 -0.22476 68 2S -0.24601 -0.02001 -0.08335 0.02742 -0.03529 69 9 C 1S 0.02142 0.01296 0.04021 0.00247 -0.04093 70 2S -0.13741 -0.05118 -0.06130 -0.00528 -0.03379 71 2PX -0.10114 0.07693 0.18149 0.12325 -0.11875 72 2PY 0.24723 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0.02015 0.04129 0.00252 0.03274 93 3S -0.26340 -0.13124 -0.78769 0.30383 -1.33060 94 3PX 0.54945 0.08245 0.40511 -0.48231 0.35062 95 3PY 0.71772 -0.08264 0.28725 -0.69067 0.00569 96 3PZ -0.03618 -0.11133 0.15987 0.06733 0.17216 97 4XX -0.56401 0.12125 -0.18337 0.33502 0.04200 98 4YY 0.60425 -0.17987 0.07472 -0.32339 -0.06792 99 4ZZ -0.13352 0.13025 0.18106 -0.00177 0.12511 100 4XY -0.09433 -0.18077 -0.34377 0.14869 -0.35469 101 4XZ -0.10000 -0.11252 -0.20293 0.08920 -0.04021 102 4YZ -0.35711 -0.17955 -0.05322 0.18034 -0.00546 103 13 H 1S 0.06626 -0.01483 -0.01268 -0.03113 0.01736 104 2S -0.02651 0.05399 -0.02063 -0.00312 0.02254 105 14 H 1S 0.10333 -0.08783 -0.07748 -0.01833 -0.04307 106 2S 0.03958 0.02027 -0.02455 0.00970 0.14329 101 102 103 104 105 V V V V V Eigenvalues -- 4.09921 4.16097 4.17207 4.37330 4.38662 1 1 C 1S -0.27963 0.13919 0.17575 0.08569 -0.24333 2 2S 1.84343 -0.90976 -0.92898 -0.44108 1.43541 3 2PX 0.00396 -0.10345 0.15546 0.14678 -0.11659 4 2PY -0.04557 -0.14528 0.06797 0.10166 0.06251 5 2PZ -0.00596 -0.00226 -0.00575 -0.00666 0.03071 6 3S 0.62374 -0.40993 -0.88282 -0.77979 1.70170 7 3PX -0.03368 -0.00591 -0.25715 -0.25135 0.31456 8 3PY 0.02298 0.16194 -0.04601 -0.03369 -0.16259 9 3PZ 0.00461 0.00351 0.04075 0.03647 -0.05839 10 4XX -1.12496 0.42554 0.75036 0.44641 -1.00282 11 4YY -0.99224 0.60424 0.59779 0.35784 -1.16254 12 4ZZ -1.08017 0.55318 0.67230 0.29697 -0.90421 13 4XY 0.00402 -0.05636 0.08099 0.12157 -0.10933 14 4XZ 0.00990 -0.00127 -0.00351 -0.01644 -0.01258 15 4YZ 0.02032 0.02239 -0.02345 -0.01155 -0.02996 16 2 C 1S -0.27963 -0.13919 0.17575 0.08569 0.24333 17 2S 1.84343 0.90976 -0.92898 -0.44108 -1.43541 18 2PX 0.00396 0.10345 0.15546 0.14678 0.11659 19 2PY 0.04557 -0.14528 -0.06797 -0.10166 0.06251 20 2PZ 0.00596 -0.00226 0.00575 0.00666 0.03071 21 3S 0.62374 0.40993 -0.88282 -0.77979 -1.70170 22 3PX -0.03368 0.00591 -0.25715 -0.25135 -0.31456 23 3PY -0.02298 0.16194 0.04601 0.03369 -0.16259 24 3PZ -0.00461 0.00351 -0.04075 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-0.02881 0.01503 45 4YZ 0.00280 -0.00713 0.03446 -0.01930 -0.00297 46 4 C 1S -0.15424 0.29764 -0.15022 -0.26763 0.04993 47 2S 1.08276 -1.85280 0.85751 1.52954 -0.18194 48 2PX -0.09429 0.00880 0.16063 0.03694 -0.17079 49 2PY -0.06784 -0.04938 0.06607 0.14314 -0.07328 50 2PZ -0.00089 -0.01148 -0.00393 0.01663 0.01551 51 3S 0.22230 -0.87026 0.68219 1.81963 -0.47888 52 3PX 0.00211 0.00410 -0.24112 0.06700 0.25750 53 3PY 0.02901 0.03267 -0.14487 -0.44801 0.17134 54 3PZ -0.01189 0.00614 -0.02046 -0.08175 -0.02369 55 4XX -0.52891 1.15413 -0.59309 -1.26208 0.25502 56 4YY -0.60131 1.15795 -0.61156 -1.03246 0.19082 57 4ZZ -0.59618 1.15499 -0.55077 -1.00191 0.15761 58 4XY 0.04328 0.03134 -0.15124 -0.00858 0.14817 59 4XZ -0.00964 -0.00203 -0.02212 0.02881 0.01503 60 4YZ 0.00280 0.00713 0.03446 -0.01930 0.00297 61 5 H 1S 0.12890 -0.05295 -0.06415 -0.03156 0.06773 62 2S -0.24046 0.07153 0.06757 0.04230 -0.14236 63 6 H 1S 0.12890 0.05295 -0.06415 -0.03156 -0.06773 64 2S -0.24046 -0.07153 0.06757 0.04230 0.14236 65 7 H 1S 0.07922 0.12058 0.07728 0.08244 0.02683 66 2S -0.12292 -0.22120 -0.09178 -0.12081 -0.00691 67 8 H 1S 0.07922 -0.12058 0.07728 0.08244 -0.02683 68 2S -0.12292 0.22120 -0.09178 -0.12081 0.00691 69 9 C 1S -0.09182 0.10198 -0.27309 0.21538 0.24994 70 2S 0.56275 -0.45019 1.48976 -1.14852 -1.36345 71 2PX -0.04827 0.04791 0.01424 -0.08877 -0.02109 72 2PY -0.00805 -0.06553 -0.01956 0.02438 -0.06179 73 2PZ 0.00275 -0.02216 0.01154 0.00910 0.02084 74 3S 0.30116 -0.59238 1.05837 -1.36809 -1.65952 75 3PX 0.09426 -0.02885 0.00747 0.27254 -0.00209 76 3PY 0.08626 0.16051 0.09274 -0.05034 0.12195 77 3PZ 0.07184 0.04363 -0.03896 0.06535 -0.01082 78 4XX -0.31970 0.24234 -1.00337 0.93026 0.91209 79 4YY -0.31004 0.37257 -0.91112 0.77930 1.07318 80 4ZZ -0.35849 0.38354 -1.05724 0.78602 0.94061 81 4XY -0.04584 0.07324 -0.03003 -0.10513 -0.00160 82 4XZ -0.01899 0.03493 -0.02542 -0.04737 0.00440 83 4YZ -0.00736 -0.03446 -0.03374 0.07517 -0.06835 84 10 H 1S 0.06571 -0.01927 0.09783 0.00334 -0.02178 85 2S -0.09994 0.17781 -0.32740 0.21302 0.29340 86 11 H 1S 0.02288 -0.02419 0.08231 -0.04595 -0.02847 87 2S -0.15973 0.08200 -0.26727 0.14748 0.26726 88 12 C 1S -0.09182 -0.10198 -0.27309 0.21538 -0.24994 89 2S 0.56275 0.45019 1.48976 -1.14852 1.36345 90 2PX -0.04827 -0.04791 0.01424 -0.08877 0.02109 91 2PY 0.00805 -0.06553 0.01956 -0.02438 -0.06179 92 2PZ -0.00275 -0.02216 -0.01154 -0.00910 0.02084 93 3S 0.30116 0.59237 1.05837 -1.36809 1.65952 94 3PX 0.09426 0.02885 0.00747 0.27253 0.00209 95 3PY -0.08626 0.16051 -0.09274 0.05034 0.12195 96 3PZ -0.07184 0.04363 0.03896 -0.06535 -0.01082 97 4XX -0.31970 -0.24234 -1.00337 0.93026 -0.91209 98 4YY -0.31004 -0.37257 -0.91112 0.77930 -1.07318 99 4ZZ -0.35849 -0.38354 -1.05724 0.78602 -0.94061 100 4XY 0.04584 0.07324 0.03003 0.10513 -0.00160 101 4XZ 0.01899 0.03493 0.02542 0.04737 0.00440 102 4YZ -0.00736 0.03446 -0.03374 0.07517 0.06835 103 13 H 1S 0.06571 0.01927 0.09783 0.00334 0.02178 104 2S -0.09994 -0.17781 -0.32740 0.21302 -0.29340 105 14 H 1S 0.02288 0.02419 0.08231 -0.04595 0.02847 106 2S -0.15973 -0.08200 -0.26727 0.14748 -0.26726 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.20181 2 2S 1.09517 3 2PX -0.15666 4 2PY 0.02337 5 2PZ 0.01228 6 3S 2.08013 7 3PX 0.55752 8 3PY -0.36124 9 3PZ -0.08319 10 4XX -0.86512 11 4YY -1.01231 12 4ZZ -0.71546 13 4XY -0.14876 14 4XZ -0.00524 15 4YZ -0.04613 16 2 C 1S 0.20181 17 2S -1.09517 18 2PX 0.15666 19 2PY 0.02337 20 2PZ 0.01228 21 3S -2.08013 22 3PX -0.55752 23 3PY -0.36124 24 3PZ -0.08319 25 4XX 0.86512 26 4YY 1.01231 27 4ZZ 0.71546 28 4XY -0.14876 29 4XZ -0.00524 30 4YZ 0.04613 31 3 C 1S -0.16089 32 2S 0.92108 33 2PX 0.09238 34 2PY -0.11559 35 2PZ -0.00896 36 3S 1.89205 37 3PX 0.06217 38 3PY 0.49221 39 3PZ 0.07187 40 4XX -0.91520 41 4YY -0.65584 42 4ZZ -0.57211 43 4XY 0.01871 44 4XZ -0.06603 45 4YZ 0.00214 46 4 C 1S 0.16089 47 2S -0.92108 48 2PX -0.09238 49 2PY -0.11559 50 2PZ -0.00896 51 3S -1.89205 52 3PX -0.06217 53 3PY 0.49221 54 3PZ 0.07187 55 4XX 0.91520 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0.11382 0.16548 105 14 H 1S 0.00158 0.00071 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02222 0.11367 106 106 2S 0.15703 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75978 4 2PY 0.73306 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20188 8 3PY 0.20061 9 3PZ 0.43060 10 4XX 0.01005 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01195 14 4XZ 0.00384 15 4YZ 0.00534 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75978 19 2PY 0.73306 20 2PZ 0.57774 21 3S 0.50231 22 3PX 0.20188 23 3PY 0.20061 24 3PZ 0.43060 25 4XX 0.01005 26 4YY 0.00173 27 4ZZ -0.02346 28 4XY 0.01195 29 4XZ 0.00384 30 4YZ 0.00534 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74277 34 2PY 0.73833 35 2PZ 0.56638 36 3S 0.53291 37 3PX 0.18346 38 3PY 0.23508 39 3PZ 0.41582 40 4XX 0.00014 41 4YY 0.01411 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00646 45 4YZ 0.00195 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74277 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53291 52 3PX 0.18346 53 3PY 0.23508 54 3PZ 0.41582 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53225 66 2S 0.34174 67 8 H 1S 0.53225 68 2S 0.34174 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70624 72 2PY 0.69363 73 2PZ 0.71189 74 3S 0.59795 75 3PX 0.30105 76 3PY 0.25606 77 3PZ 0.33246 78 4XX 0.00163 79 4YY -0.00285 80 4ZZ 0.00724 81 4XY 0.01051 82 4XZ 0.00561 83 4YZ 0.00492 84 10 H 1S 0.52574 85 2S 0.32476 86 11 H 1S 0.53050 87 2S 0.32998 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70624 91 2PY 0.69363 92 2PZ 0.71189 93 3S 0.59795 94 3PX 0.30105 95 3PY 0.25606 96 3PZ 0.33246 97 4XX 0.00163 98 4YY -0.00285 99 4ZZ 0.00724 100 4XY 0.01051 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53050 106 2S 0.32998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826546 0.435981 -0.032211 0.665112 0.361585 -0.047882 2 C 0.435981 4.826546 0.665112 -0.032211 -0.047882 0.361585 3 C -0.032211 0.665112 4.934231 -0.039849 0.005827 -0.050021 4 C 0.665112 -0.032211 -0.039849 4.934231 -0.050021 0.005827 5 H 0.361585 -0.047882 0.005827 -0.050021 0.614979 -0.005102 6 H -0.047882 0.361585 -0.050021 0.005827 -0.005102 0.614979 7 H 0.005068 -0.035830 0.361438 0.000278 -0.000167 -0.008026 8 H -0.035830 0.005068 0.000278 0.361438 -0.008026 -0.000167 9 C -0.035436 -0.027372 -0.028050 0.371965 0.006482 -0.000093 10 H -0.007369 0.003809 0.001472 -0.041263 -0.000178 0.000007 11 H 0.003142 0.000777 0.003799 -0.029602 -0.000148 0.000009 12 C -0.027372 -0.035436 0.371965 -0.028050 -0.000093 0.006482 13 H 0.003809 -0.007369 -0.041263 0.001472 0.000007 -0.000178 14 H 0.000777 0.003142 -0.029602 0.003799 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005068 -0.035830 -0.035436 -0.007369 0.003142 -0.027372 2 C -0.035830 0.005068 -0.027372 0.003809 0.000777 -0.035436 3 C 0.361438 0.000278 -0.028050 0.001472 0.003799 0.371965 4 C 0.000278 0.361438 0.371965 -0.041263 -0.029602 -0.028050 5 H -0.000167 -0.008026 0.006482 -0.000178 -0.000148 -0.000093 6 H -0.008026 -0.000167 -0.000093 0.000007 0.000009 0.006482 7 H 0.600692 0.000013 0.003777 0.000035 -0.000140 -0.051529 8 H 0.000013 0.600692 -0.051529 0.002543 -0.004162 0.003777 9 C 0.003777 -0.051529 5.031065 0.359874 0.364904 0.372943 10 H 0.000035 0.002543 0.359874 0.606490 -0.037742 -0.036899 11 H -0.000140 -0.004162 0.364904 -0.037742 0.599606 -0.032908 12 C -0.051529 0.003777 0.372943 -0.036899 -0.032908 5.031065 13 H 0.002543 0.000035 -0.036899 0.006698 -0.006978 0.359874 14 H -0.004162 -0.000140 -0.032908 -0.006978 -0.000081 0.364904 13 14 1 C 0.003809 0.000777 2 C -0.007369 0.003142 3 C -0.041263 -0.029602 4 C 0.001472 0.003799 5 H 0.000007 0.000009 6 H -0.000178 -0.000148 7 H 0.002543 -0.004162 8 H 0.000035 -0.000140 9 C -0.036899 -0.032908 10 H 0.006698 -0.006978 11 H -0.006978 -0.000081 12 C 0.359874 0.364904 13 H 0.606490 -0.037742 14 H -0.037742 0.599606 Mulliken charges: 1 1 C -0.115919 2 C -0.115919 3 C -0.123125 4 C -0.123125 5 H 0.122729 6 H 0.122729 7 H 0.126011 8 H 0.126011 9 C -0.298724 10 H 0.149503 11 H 0.139525 12 C -0.298724 13 H 0.149503 14 H 0.139525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006810 2 C 0.006810 3 C 0.002886 4 C 0.002886 9 C -0.009697 12 C -0.009697 APT charges: 1 1 C 0.000927 2 C 0.000927 3 C -0.029413 4 C -0.029413 5 H 0.001357 6 H 0.001357 7 H -0.002467 8 H -0.002467 9 C 0.103924 10 H -0.043327 11 H -0.031001 12 C 0.103924 13 H -0.043327 14 H -0.031001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002284 2 C 0.002284 3 C -0.031880 4 C -0.031880 9 C 0.029596 12 C 0.029596 Electronic spatial extent (au): = 508.2422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8889 YYYY= -295.4450 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609328486D+02 E-N=-9.769113071443D+02 KE= 2.310703015257D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184920 15.882062 2 O -10.184717 15.887379 3 O -10.181283 15.879026 4 O -10.181279 15.879186 5 O -10.178744 15.878826 6 O -10.178428 15.886178 7 O -0.830316 1.419632 8 O -0.734816 1.480501 9 O -0.734333 1.570671 10 O -0.612572 1.422424 11 O -0.582385 1.404182 12 O -0.500403 0.933233 13 O -0.482852 1.204782 14 O -0.437429 1.017482 15 O -0.414272 1.375257 16 O -0.409562 1.201253 17 O -0.385825 1.195927 18 O -0.364717 1.090230 19 O -0.328124 1.372550 20 O -0.313204 1.333364 21 O -0.299444 1.035172 22 O -0.205541 1.185834 23 V -0.017105 1.275049 24 V 0.087415 1.264765 25 V 0.097600 0.948798 26 V 0.139795 0.930360 27 V 0.141214 1.058672 28 V 0.153443 0.988458 29 V 0.168560 1.270643 30 V 0.173890 1.208532 31 V 0.194521 1.184217 32 V 0.212148 1.077905 33 V 0.234541 1.426754 34 V 0.256380 1.641255 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816893 38 V 0.482374 1.628606 39 V 0.487835 1.517305 40 V 0.530976 1.953125 41 V 0.552171 1.763347 42 V 0.582335 1.938946 43 V 0.586189 2.105784 44 V 0.601589 2.225640 45 V 0.608771 2.045150 46 V 0.637386 2.140979 47 V 0.643076 2.561523 48 V 0.648332 1.998515 49 V 0.661960 2.269029 50 V 0.724546 2.229229 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578703 54 V 0.850222 2.671699 55 V 0.851674 2.756099 56 V 0.865269 2.638508 57 V 0.876678 2.647931 58 V 0.909485 2.725650 59 V 0.912473 2.524905 60 V 0.943353 2.608227 61 V 0.952761 2.654468 62 V 0.964984 2.506158 63 V 1.063318 2.192685 64 V 1.066504 2.232263 65 V 1.086372 2.133934 66 V 1.166673 2.259555 67 V 1.250755 2.325894 68 V 1.345361 2.443749 69 V 1.385946 2.442058 70 V 1.410979 2.481268 71 V 1.508579 2.637382 72 V 1.517438 2.712555 73 V 1.578981 2.734065 74 V 1.598498 2.740594 75 V 1.703700 2.741708 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120666 79 V 1.902087 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402462 83 V 2.036411 3.319204 84 V 2.054975 3.426341 85 V 2.181406 3.483693 86 V 2.187770 3.600059 87 V 2.226552 3.577724 88 V 2.238289 3.487725 89 V 2.327947 3.649376 90 V 2.383352 3.764997 91 V 2.389471 3.743272 92 V 2.520274 3.898883 93 V 2.530306 4.099592 94 V 2.559967 3.895593 95 V 2.609144 4.085041 96 V 2.679317 4.302159 97 V 2.691861 4.552066 98 V 2.744467 4.443222 99 V 2.945961 4.824676 100 V 3.174900 4.902444 101 V 4.099211 10.157296 102 V 4.160966 10.201534 103 V 4.172066 10.226327 104 V 4.373298 10.217893 105 V 4.386616 10.231129 106 V 4.602417 10.324147 Total kinetic energy from orbitals= 2.310703015257D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5874 -7.8222 -4.9410 -0.0002 0.0006 0.0007 Low frequencies --- 189.1877 300.9960 480.9316 Diagonal vibrational polarizability: 0.9949484 1.1421437 3.9889882 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 -- 189.1877 300.9956 480.9316 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 0.11 -0.11 -0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 -0.11 -0.11 -0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 0.05 4 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 0.05 5 1 -0.04 0.04 -0.24 0.04 0.01 0.13 0.17 -0.06 0.15 6 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 -0.17 -0.06 0.15 7 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 0.04 -0.08 0.34 8 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 -0.04 -0.08 0.34 9 6 0.04 0.05 0.14 0.05 0.01 0.04 0.13 0.13 -0.07 10 1 0.29 0.28 0.18 0.34 0.08 0.09 0.31 0.33 -0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 12 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 -0.13 0.13 -0.07 13 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 -0.31 0.33 -0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3752 572.5835 674.7483 Red. masses -- 2.1597 5.4061 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 4 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 5 1 0.04 -0.08 0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 6 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 7 1 -0.01 0.02 -0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 8 1 -0.01 -0.02 0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 9 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 10 1 0.31 0.07 0.04 0.18 -0.07 -0.03 0.19 -0.02 0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 -0.13 -0.01 0.16 12 6 0.01 -0.02 0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 13 1 0.31 -0.07 -0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 14 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 7 8 9 A A A Frequencies -- 765.2536 781.6814 858.7737 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0427 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 2 6 0.09 0.06 0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 3 6 0.02 -0.05 0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 4 6 -0.02 -0.05 0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 5 1 -0.13 0.06 -0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 6 1 0.13 0.06 -0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 7 1 -0.07 -0.02 -0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 8 1 0.07 -0.02 -0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 9 6 -0.01 -0.03 -0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 10 1 0.22 0.42 -0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 11 1 -0.13 -0.16 0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 12 6 0.01 -0.03 -0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 13 1 -0.22 0.42 -0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 14 1 0.13 -0.16 0.31 0.03 0.01 0.04 0.25 -0.29 0.30 10 11 12 A A A Frequencies -- 938.2282 971.2257 972.5732 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 -0.05 0.04 -0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 -0.08 -0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 0.08 -0.14 -0.03 0.05 0.09 0.00 0.01 0.03 0.07 5 1 0.18 0.24 0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 6 1 -0.18 0.24 0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 7 1 -0.23 -0.15 -0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 8 1 0.23 -0.15 -0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 9 6 -0.15 0.05 0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 10 1 -0.13 0.16 0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 11 1 -0.33 0.34 0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 12 6 0.15 0.05 0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 13 1 0.13 0.16 0.03 0.05 0.12 -0.04 0.02 0.08 0.01 14 1 0.33 0.34 0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 13 14 15 A A A Frequencies -- 989.2772 1012.6115 1053.4391 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 5 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 6 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 7 1 -0.04 -0.04 0.39 0.00 0.14 0.21 0.02 -0.04 0.14 8 1 -0.04 0.04 -0.39 0.00 0.14 0.21 0.02 0.04 -0.14 9 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.01 -0.18 10 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 11 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 -0.28 0.02 0.29 12 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 -0.01 0.18 13 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 14 1 0.01 -0.03 0.02 0.26 -0.19 0.26 -0.28 -0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0505 1182.5799 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 -0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.05 0.05 0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.05 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 1 0.16 0.34 -0.04 0.22 0.39 0.03 -0.04 -0.07 0.05 6 1 0.16 -0.34 0.04 0.22 -0.39 -0.03 0.04 -0.07 0.05 7 1 0.16 0.05 -0.04 -0.42 0.02 -0.04 -0.13 -0.01 0.07 8 1 0.16 -0.05 0.04 -0.42 -0.02 0.04 0.13 -0.01 0.07 9 6 -0.06 0.13 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.05 10 1 -0.21 0.26 -0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 11 1 -0.18 0.38 -0.09 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 6 -0.06 -0.13 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 13 1 -0.21 -0.26 0.04 0.05 0.01 0.01 0.37 0.47 0.00 14 1 -0.18 -0.38 0.09 0.16 0.30 -0.04 -0.20 -0.23 -0.05 19 20 21 A A A Frequencies -- 1213.4663 1280.9257 1369.8366 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9332 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 0.02 0.04 0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 -0.02 0.04 0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 4 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 0.05 0.01 -0.01 5 1 0.21 0.37 0.05 0.13 0.19 0.00 -0.16 -0.30 -0.03 6 1 -0.21 0.37 0.05 0.13 -0.19 0.00 0.16 -0.30 -0.03 7 1 0.53 -0.04 0.08 -0.20 -0.02 0.00 0.33 0.00 0.04 8 1 -0.53 -0.04 0.08 -0.20 0.02 0.00 -0.33 0.00 0.04 9 6 0.00 -0.02 0.00 0.01 -0.06 0.05 0.05 -0.07 0.00 10 1 -0.05 0.07 0.00 0.10 -0.37 0.06 -0.12 0.19 -0.02 11 1 0.05 -0.12 0.02 -0.27 0.42 0.00 -0.23 0.39 -0.03 12 6 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.05 -0.07 0.00 13 1 0.05 0.07 0.00 0.10 0.37 -0.06 0.12 0.19 -0.02 14 1 -0.05 -0.12 0.02 -0.27 -0.42 0.00 0.23 0.39 -0.03 22 23 24 A A A Frequencies -- 1379.4021 1418.5326 1456.0630 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 0.03 0.03 -0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.03 -0.03 0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 5 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 -0.28 -0.35 -0.03 6 1 -0.06 0.08 0.02 -0.22 0.38 0.03 -0.28 0.35 0.03 7 1 0.13 0.02 0.02 -0.30 0.06 -0.03 -0.49 0.05 -0.06 8 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 -0.49 -0.05 0.06 9 6 -0.05 0.14 0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 10 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 11 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.06 12 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 13 1 0.26 0.59 -0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 14 1 0.12 0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.06 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4704 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 5 1 0.01 0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 6 1 -0.01 0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 7 1 0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 8 1 -0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 9 6 -0.04 -0.03 0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 10 1 0.42 0.24 0.09 -0.43 -0.21 -0.09 0.10 -0.03 0.01 11 1 0.16 0.10 -0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 6 0.04 -0.03 0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 13 1 -0.42 0.24 0.09 -0.43 0.21 0.09 0.10 0.03 -0.01 14 1 -0.16 0.10 -0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 28 29 30 A A A Frequencies -- 1724.2953 2979.8660 2991.0232 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8652 63.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.04 0.01 0.00 0.01 0.00 -0.05 0.02 0.01 -0.05 10 1 0.07 0.01 0.01 -0.10 -0.02 0.69 -0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 -0.04 -0.03 -0.04 -0.13 -0.08 -0.09 12 6 -0.04 0.01 0.00 0.01 0.00 0.05 -0.02 0.01 -0.05 13 1 -0.07 0.01 0.01 -0.10 0.02 -0.69 0.09 -0.01 0.68 14 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 0.13 -0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6363 3075.9606 3166.1220 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3608 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 7 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 9 6 0.04 0.03 0.04 0.04 0.03 0.03 0.00 0.00 0.00 10 1 0.03 0.01 -0.16 0.02 0.01 -0.05 0.00 0.00 0.00 11 1 -0.52 -0.33 -0.29 -0.54 -0.35 -0.29 0.02 0.01 0.01 12 6 -0.04 0.03 0.04 0.04 -0.03 -0.03 0.00 0.00 0.00 13 1 -0.03 0.01 -0.16 0.02 -0.01 0.05 0.00 0.00 0.00 14 1 0.52 -0.33 -0.29 -0.54 0.35 0.29 -0.02 0.01 0.01 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0592 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 4 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 5 1 -0.35 0.19 0.06 -0.38 0.19 0.07 0.50 -0.27 -0.09 6 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 0.50 0.27 0.09 7 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 0.40 0.05 8 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00153 674.92230 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04115 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.06 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.91 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.62 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328044D-43 -43.484068 -100.125766 Total V=0 0.994790D+13 12.997732 29.928383 Vib (Bot) 0.110805D-55 -55.955440 -128.842161 Vib (Bot) 1 0.105820D+01 0.024570 0.056574 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310963D+00 -0.507292 -1.168082 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336016D+01 0.526359 1.211987 Vib (V=0) 1 0.167038D+01 0.222816 0.513053 Vib (V=0) 2 0.130545D+01 0.115762 0.266551 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007838 -0.000016726 -0.000000985 2 6 0.000007839 0.000016725 0.000000984 3 6 -0.000016718 0.000000041 -0.000000789 4 6 -0.000016718 -0.000000040 0.000000788 5 1 -0.000001285 0.000002004 0.000001807 6 1 -0.000001285 -0.000002004 -0.000001806 7 1 -0.000001312 -0.000000250 -0.000003145 8 1 -0.000001313 0.000000249 0.000003146 9 6 0.000018370 0.000010543 0.000007337 10 1 -0.000001352 -0.000002016 -0.000004271 11 1 -0.000005541 0.000000639 0.000000988 12 6 0.000018371 -0.000010543 -0.000007335 13 1 -0.000001352 0.000002015 0.000004271 14 1 -0.000005541 -0.000000640 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018371 RMS 0.000007564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012429 RMS 0.000003240 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018596 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R2 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R5 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R6 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R7 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R10 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R11 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R12 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R13 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R14 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 A1 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A2 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A3 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A4 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A5 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A6 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A7 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A8 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A9 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A10 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A11 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A12 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A13 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A17 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A18 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A19 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A20 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A21 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A22 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A23 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A24 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 D1 0.24079 0.00000 0.00000 -0.00014 -0.00014 0.24065 D2 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D3 -2.92091 0.00000 0.00000 -0.00014 -0.00014 -2.92104 D4 0.20058 0.00000 0.00000 -0.00013 -0.00013 0.20045 D5 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D6 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D7 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D8 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D9 3.10504 0.00000 0.00000 0.00000 0.00000 3.10504 D10 0.03376 0.00000 0.00000 0.00001 0.00001 0.03376 D11 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D12 -3.08729 0.00000 0.00000 0.00000 0.00000 -3.08729 D13 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D14 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D15 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D16 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D17 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D18 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D19 1.58536 0.00000 0.00000 0.00030 0.00030 1.58566 D20 -2.67434 0.00000 0.00000 0.00024 0.00024 -2.67410 D21 -0.52509 0.00000 0.00000 0.00023 0.00023 -0.52487 D22 -1.48742 0.00000 0.00000 0.00031 0.00031 -1.48711 D23 0.53607 0.00000 0.00000 0.00024 0.00024 0.53632 D24 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D25 0.73682 0.00000 0.00000 -0.00034 -0.00034 0.73648 D26 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D27 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D28 -1.36247 0.00000 0.00000 -0.00037 -0.00037 -1.36283 D29 2.82143 0.00000 0.00000 -0.00039 -0.00039 2.82103 D30 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D31 2.89512 0.00000 0.00000 -0.00038 -0.00038 2.89474 D32 0.79583 0.00000 0.00000 -0.00041 -0.00041 0.79542 D33 -1.22977 0.00000 0.00000 -0.00042 -0.00042 -1.23019 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-4.651788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7151 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5487 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7261 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5487 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7261 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8079 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4049 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6676 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8079 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4049 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6676 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4323 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8645 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9696 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5317 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9451 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9048 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4323 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5317 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9451 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9696 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.7962 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.3557 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3557 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.4924 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.9059 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.9341 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.917 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8888 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.9059 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9341 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.917 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8888 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0856 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8344 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2282 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.8574 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.2226 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7148 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8344 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.2282 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0856 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.2226 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7148 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.8574 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.2169 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0636 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8782 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0636 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6558 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5976 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8782 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5976 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C6H8|LLT15|19-Oct- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||Title Card Required||0,1|C,-1.2520238046,-0.7239408037,-0.1186 640843|C,-1.2520258894,0.723936977,0.1186646155|C,-0.1054956433,1.4234 744825,0.0927708037|C,-0.1054914761,-1.4234749161,-0.0927708397|H,-2.2 027230911,-1.2214674788,-0.2971587358|H,-2.2027265609,1.2214608439,0.2 971597112|H,-0.107531717,2.5020274669,0.2349608275|H,-0.107524419,-2.5 020279011,-0.2349608991|C,1.2034368117,-0.7361266822,0.2252950067|H,1. 3692358124,-0.7884424491,1.3151642246|H,2.0452811052,-1.2677348881,-0. 2337470027|C,1.2034345304,0.7361301254,-0.2252956585|H,1.3692328835,0. 7884464074,-1.3151649496|H,2.0452774582,1.2677408161,0.2337459806||Ver 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 14.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 14:24:18 2017.