Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10460. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 -3.75405 1.40777 0. H -4.01388 1.52573 -1.0749 H -4.55394 1.92544 0.56414 C -3.75274 -0.0879 0.36936 H -4.55164 -0.60707 -0.19516 H -4.0127 -0.20629 1.44396 C -2.42915 -0.75787 0.13579 H -2.46156 -1.83868 0.02536 C -2.4316 2.08005 0.23353 H -2.46581 3.16073 0.344 C -1.2807 1.38988 0.26501 H -0.31664 1.87105 0.41082 C -1.27944 -0.06596 0.10425 H -0.31476 -0.54557 -0.04147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1121 estimate D2E/DX2 ! ! R2 R(1,3) 1.1073 estimate D2E/DX2 ! ! R3 R(1,4) 1.5406 estimate D2E/DX2 ! ! R4 R(1,9) 1.5018 estimate D2E/DX2 ! ! R5 R(4,5) 1.1075 estimate D2E/DX2 ! ! R6 R(4,6) 1.1119 estimate D2E/DX2 ! ! R7 R(4,7) 1.5018 estimate D2E/DX2 ! ! R8 R(7,8) 1.0869 estimate D2E/DX2 ! ! R9 R(7,13) 1.3422 estimate D2E/DX2 ! ! R10 R(9,10) 1.0869 estimate D2E/DX2 ! ! R11 R(9,11) 1.3423 estimate D2E/DX2 ! ! R12 R(11,12) 1.0873 estimate D2E/DX2 ! ! R13 R(11,13) 1.4647 estimate D2E/DX2 ! ! R14 R(13,14) 1.0871 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9059 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5663 estimate D2E/DX2 ! ! A3 A(2,1,9) 107.9714 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4114 estimate D2E/DX2 ! ! A5 A(3,1,9) 110.3418 estimate D2E/DX2 ! ! A6 A(4,1,9) 113.364 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4085 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.5649 estimate D2E/DX2 ! ! A9 A(1,4,7) 113.3639 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9062 estimate D2E/DX2 ! ! A11 A(5,4,7) 110.3271 estimate D2E/DX2 ! ! A12 A(6,4,7) 107.9906 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.6667 estimate D2E/DX2 ! ! A14 A(4,7,13) 121.9123 estimate D2E/DX2 ! ! A15 A(8,7,13) 122.395 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.6708 estimate D2E/DX2 ! ! A17 A(1,9,11) 121.9029 estimate D2E/DX2 ! ! A18 A(10,9,11) 122.4005 estimate D2E/DX2 ! ! A19 A(9,11,12) 122.3995 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.6112 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.9892 estimate D2E/DX2 ! ! A22 A(7,13,11) 120.6015 estimate D2E/DX2 ! ! A23 A(7,13,14) 122.3988 estimate D2E/DX2 ! ! A24 A(11,13,14) 116.9996 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -35.5816 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -151.2774 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 88.0194 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 80.1162 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -35.5796 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -156.2828 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -156.2613 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 88.0429 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -32.6603 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 80.0431 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -98.1485 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -35.2681 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 146.5403 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -158.3797 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 23.4286 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -158.3822 estimate D2E/DX2 ! ! D17 D(1,4,7,13) 23.4291 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -35.2857 estimate D2E/DX2 ! ! D19 D(5,4,7,13) 146.5257 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 80.0288 estimate D2E/DX2 ! ! D21 D(6,4,7,13) -98.1598 estimate D2E/DX2 ! ! D22 D(4,7,13,11) -1.5759 estimate D2E/DX2 ! ! D23 D(4,7,13,14) 178.564 estimate D2E/DX2 ! ! D24 D(8,7,13,11) -179.6423 estimate D2E/DX2 ! ! D25 D(8,7,13,14) 0.4976 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 178.5714 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -1.5755 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 0.5018 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -179.6451 estimate D2E/DX2 ! ! D30 D(9,11,13,7) -10.6456 estimate D2E/DX2 ! ! D31 D(9,11,13,14) 169.2218 estimate D2E/DX2 ! ! D32 D(12,11,13,7) 169.2152 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -10.9174 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 -3.754045 1.407767 0.000000 2 1 0 -4.013875 1.525731 -1.074901 3 1 0 -4.553943 1.925445 0.564138 4 6 0 -3.752741 -0.087902 0.369357 5 1 0 -4.551642 -0.607070 -0.195158 6 1 0 -4.012702 -0.206294 1.443960 7 6 0 -2.429150 -0.757873 0.135793 8 1 0 -2.461559 -1.838684 0.025362 9 6 0 -2.431597 2.080046 0.233525 10 1 0 -2.465808 3.160727 0.344001 11 6 0 -1.280703 1.389883 0.265009 12 1 0 -0.316643 1.871055 0.410820 13 6 0 -1.279438 -0.065955 0.104247 14 1 0 -0.314760 -0.545568 -0.041471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112133 0.000000 3 H 1.107285 1.771410 0.000000 4 C 1.540601 2.181257 2.175645 0.000000 5 H 2.175733 2.368962 2.643893 1.107454 0.000000 6 H 2.181082 3.056889 2.368827 1.111921 1.771380 7 C 2.542397 3.031828 3.449409 1.501768 2.153426 8 H 3.494368 3.865172 4.340163 2.202435 2.435970 9 C 1.501786 2.126699 2.153499 2.542414 3.449486 10 H 2.202444 2.661392 2.436122 3.494343 4.340241 11 C 2.487563 3.046973 3.330226 2.881963 3.859873 12 H 3.492727 3.999517 4.240422 3.955503 4.944040 13 C 2.882083 3.376537 3.859994 2.487568 3.330130 14 H 3.955492 4.363681 4.944021 3.492557 4.240115 6 7 8 9 10 6 H 0.000000 7 C 2.126776 0.000000 8 H 2.661421 1.086921 0.000000 9 C 3.031897 2.839602 3.924369 0.000000 10 H 3.865181 3.924299 5.009557 1.086852 0.000000 11 C 3.376614 2.438951 3.446084 1.342339 2.132276 12 H 4.363898 3.383724 4.302488 2.132637 2.507315 13 C 3.047172 1.342231 2.132182 2.439160 3.446220 14 H 3.999548 2.132403 2.507062 3.383854 4.302583 11 12 13 14 11 C 0.000000 12 H 1.087290 0.000000 13 C 1.464688 2.184713 0.000000 14 H 2.184707 2.458584 1.087137 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 1.202751 0.746830 0.184644 2 1 0 1.462582 0.864793 1.259545 3 1 0 2.002650 1.264506 -0.379494 4 6 0 1.201445 -0.748839 -0.184713 5 1 0 2.000345 -1.268009 0.379802 6 1 0 1.461405 -0.867232 -1.259316 7 6 0 -0.122148 -1.418808 0.048851 8 1 0 -0.089740 -2.499619 0.159282 9 6 0 -0.119695 1.419111 -0.048881 10 1 0 -0.085482 2.499792 -0.159357 11 6 0 -1.270591 0.728950 -0.080365 12 1 0 -2.234650 1.210124 -0.226176 13 6 0 -1.271858 -0.726888 0.080397 14 1 0 -2.236537 -1.206499 0.226115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0834835 5.0088414 2.6464080 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.272870869484 1.411303859854 0.348926635029 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 2.272870869484 1.411303859854 0.348926635029 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 2.272870869484 1.411303859854 0.348926635029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.272870869484 1.411303859854 0.348926635029 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.763878819904 1.634222611832 2.380195144994 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.763878819904 1.634222611832 2.380195144994 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.784460819969 2.389570729377 -0.717139686125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.784460819969 2.389570729377 -0.717139686125 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.270401476918 -1.415100931064 -0.349056940235 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 10 SP 3 bf 21 - 24 2.270401476918 -1.415100931064 -0.349056940235 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 11 SP 1 bf 25 - 28 2.270401476918 -1.415100931064 -0.349056940235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.270401476918 -1.415100931064 -0.349056940235 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.780103772788 -2.396189040056 0.717721807671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.780103772788 -2.396189040056 0.717721807671 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.761656161350 -1.638830289404 -2.379762311813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.761656161350 -1.638830289404 -2.379762311813 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -0.230825349703 -2.681158045426 0.092315054266 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 C7 Shell 18 SP 3 bf 40 - 43 -0.230825349703 -2.681158045426 0.092315054266 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 C7 Shell 19 SP 1 bf 44 - 47 -0.230825349703 -2.681158045426 0.092315054266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -0.230825349703 -2.681158045426 0.092315054266 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.169584965673 -4.723594949286 0.300999400847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.169584965673 -4.723594949286 0.300999400847 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.226191342813 2.681731643387 -0.092371660153 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 24 SP 3 bf 57 - 60 -0.226191342813 2.681731643387 -0.092371660153 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 25 SP 1 bf 61 - 64 -0.226191342813 2.681731643387 -0.092371660153 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.226191342813 2.681731643387 -0.092371660153 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.161538172322 4.723922651691 -0.301141044410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.161538172322 4.723922651691 -0.301141044410 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.401068205526 1.377516579723 -0.151867797721 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 C11 Shell 30 SP 3 bf 74 - 77 -2.401068205526 1.377516579723 -0.151867797721 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 C11 Shell 31 SP 1 bf 78 - 81 -2.401068205526 1.377516579723 -0.151867797721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.401068205526 1.377516579723 -0.151867797721 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -4.222875911617 2.286803227641 -0.427410654883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -4.222875911617 2.286803227641 -0.427410654883 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.403463760567 -1.373618529731 0.151928354854 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 C13 Shell 36 SP 3 bf 91 - 94 -2.403463760567 -1.373618529731 0.151928354854 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 C13 Shell 37 SP 1 bf 95 - 98 -2.403463760567 -1.373618529731 0.151928354854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.403463760567 -1.373618529731 0.151928354854 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.226442651150 -2.279952402251 0.427295467486 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 -4.226442651150 -2.279952402251 0.427295467486 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 218.3759363742 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=17066918. 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) = -233.417420592 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83034 -0.73572 -0.73537 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47833 -0.44085 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36359 -0.32907 -0.31183 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08837 0.09756 0.13411 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16857 0.17484 0.19442 0.21602 Alpha virt. eigenvalues -- 0.23696 0.26270 0.26643 0.34701 0.42523 Alpha virt. eigenvalues -- 0.48709 0.50162 0.52891 0.54722 0.58424 Alpha virt. eigenvalues -- 0.58821 0.60855 0.61080 0.63700 0.64829 Alpha virt. eigenvalues -- 0.65612 0.66084 0.71686 0.73291 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85244 0.85690 0.86746 0.87673 Alpha virt. eigenvalues -- 0.90708 0.91014 0.93844 0.94474 0.96800 Alpha virt. eigenvalues -- 1.04691 1.06100 1.07641 1.16830 1.23545 Alpha virt. eigenvalues -- 1.34787 1.36545 1.41147 1.49505 1.51540 Alpha virt. eigenvalues -- 1.58314 1.62087 1.72418 1.75270 1.85137 Alpha virt. eigenvalues -- 1.87243 1.87532 1.93262 1.96225 2.00911 Alpha virt. eigenvalues -- 2.04281 2.06401 2.16611 2.19665 2.21810 Alpha virt. eigenvalues -- 2.23967 2.33840 2.36174 2.39487 2.51280 Alpha virt. eigenvalues -- 2.54006 2.56763 2.61866 2.67866 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96033 3.20048 4.09493 4.16570 Alpha virt. eigenvalues -- 4.17130 4.36370 4.39081 4.62031 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 1 1 C 1S 0.70601 -0.69800 -0.02227 0.00556 0.00220 2 2S 0.03546 -0.03558 -0.00134 0.00024 0.00007 3 2PX -0.00006 0.00004 0.00023 0.00001 0.00004 4 2PY 0.00004 0.00005 -0.00003 0.00012 -0.00001 5 2PZ 0.00003 0.00003 0.00006 -0.00010 -0.00002 6 3S -0.01090 0.01904 0.00420 -0.00165 -0.00073 7 3PX 0.00094 -0.00150 -0.00213 0.00049 0.00030 8 3PY -0.00117 -0.00225 0.00016 -0.00008 0.00002 9 3PZ -0.00015 -0.00088 -0.00026 0.00069 0.00015 10 4XX -0.00646 0.00617 -0.00011 0.00002 0.00004 11 4YY -0.00666 0.00600 -0.00004 0.00001 0.00002 12 4ZZ -0.00638 0.00610 0.00011 -0.00007 -0.00004 13 4XY 0.00003 0.00001 0.00019 -0.00002 -0.00004 14 4XZ -0.00002 0.00006 -0.00005 -0.00001 0.00002 15 4YZ -0.00009 -0.00002 0.00005 0.00001 -0.00002 16 2 H 1S -0.00007 -0.00025 -0.00023 -0.00001 0.00001 17 2S 0.00206 -0.00190 0.00041 -0.00035 -0.00009 18 3 H 1S -0.00006 -0.00018 -0.00007 0.00008 0.00002 19 2S 0.00178 -0.00205 0.00027 0.00030 0.00007 20 4 C 1S 0.69782 0.70619 -0.00418 -0.02255 0.00209 21 2S 0.03505 0.03599 -0.00034 -0.00132 0.00005 22 2PX -0.00006 -0.00004 0.00010 0.00021 0.00004 23 2PY -0.00004 0.00005 -0.00009 0.00008 0.00001 24 2PZ -0.00003 0.00003 0.00007 -0.00010 0.00002 25 3S -0.01068 -0.01917 0.00024 0.00450 -0.00051 26 3PX 0.00092 0.00150 -0.00044 -0.00214 0.00023 27 3PY 0.00119 -0.00224 0.00001 -0.00018 0.00001 28 3PZ 0.00016 -0.00088 -0.00052 0.00053 -0.00012 29 4XX -0.00639 -0.00625 -0.00003 -0.00011 0.00004 30 4YY -0.00659 -0.00608 -0.00001 -0.00004 0.00001 31 4ZZ -0.00631 -0.00617 -0.00002 0.00013 -0.00005 32 4XY -0.00003 0.00001 -0.00006 -0.00018 0.00004 33 4XZ 0.00002 0.00006 0.00003 0.00004 -0.00002 34 4YZ -0.00009 0.00002 0.00003 0.00005 -0.00002 35 5 H 1S -0.00006 0.00018 0.00005 -0.00009 0.00002 36 2S 0.00176 0.00207 0.00039 0.00012 0.00006 37 6 H 1S -0.00007 0.00025 -0.00011 -0.00020 0.00001 38 2S 0.00204 0.00192 -0.00014 0.00052 -0.00008 39 7 C 1S 0.01555 0.01668 0.20668 0.95791 -0.11440 40 2S 0.00050 0.00064 0.01022 0.04771 -0.00615 41 2PX -0.00015 -0.00007 0.00001 0.00016 0.00020 42 2PY -0.00014 -0.00001 0.00001 0.00015 -0.00021 43 2PZ 0.00000 0.00003 0.00001 -0.00004 0.00002 44 3S 0.00310 0.00517 -0.00244 -0.01509 0.00496 45 3PX 0.00191 0.00169 -0.00005 -0.00011 -0.00114 46 3PY 0.00122 0.00217 -0.00023 -0.00258 0.00144 47 3PZ -0.00024 -0.00037 0.00013 0.00033 -0.00009 48 4XX -0.00044 -0.00042 -0.00188 -0.00888 0.00088 49 4YY -0.00023 -0.00027 -0.00194 -0.00896 0.00095 50 4ZZ -0.00033 -0.00026 -0.00203 -0.00920 0.00097 51 4XY -0.00008 -0.00011 -0.00005 -0.00015 0.00002 52 4XZ 0.00002 0.00005 0.00001 -0.00003 0.00001 53 4YZ 0.00004 -0.00004 0.00000 -0.00002 0.00000 54 8 H 1S -0.00007 -0.00004 -0.00009 -0.00040 0.00003 55 2S 0.00035 0.00029 0.00037 0.00140 0.00008 56 9 C 1S 0.01576 -0.01651 0.95716 -0.20960 -0.12174 57 2S 0.00051 -0.00063 0.04764 -0.01051 -0.00655 58 2PX -0.00015 0.00007 0.00015 -0.00006 0.00021 59 2PY 0.00014 -0.00001 -0.00014 0.00005 0.00022 60 2PZ 0.00000 0.00003 0.00004 -0.00003 -0.00002 61 3S 0.00316 -0.00513 -0.01473 0.00404 0.00553 62 3PX 0.00193 -0.00166 -0.00012 0.00000 -0.00121 63 3PY -0.00125 0.00215 0.00244 -0.00087 -0.00166 64 3PZ 0.00025 -0.00037 -0.00036 0.00002 0.00010 65 4XX -0.00044 0.00041 -0.00885 0.00198 0.00093 66 4YY -0.00023 0.00027 -0.00896 0.00195 0.00101 67 4ZZ -0.00033 0.00025 -0.00921 0.00197 0.00104 68 4XY 0.00008 -0.00011 0.00015 -0.00002 -0.00002 69 4XZ -0.00003 0.00005 0.00002 -0.00002 -0.00001 70 4YZ 0.00004 0.00004 -0.00001 0.00001 0.00000 71 10 H 1S -0.00008 0.00004 -0.00040 0.00009 0.00004 72 2S 0.00035 -0.00029 0.00142 -0.00025 0.00010 73 11 C 1S 0.00050 -0.00100 0.15592 -0.02426 0.71436 74 2S -0.00012 -0.00018 0.00713 -0.00115 0.03552 75 2PX -0.00011 0.00000 -0.00033 0.00007 0.00010 76 2PY 0.00001 0.00004 -0.00014 0.00014 0.00006 77 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 78 3S 0.00036 0.00280 0.00380 -0.00171 -0.00878 79 3PX 0.00013 0.00131 0.00261 -0.00114 -0.00143 80 3PY 0.00035 -0.00147 0.00031 -0.00003 -0.00059 81 3PZ -0.00001 0.00014 0.00024 -0.00004 -0.00012 82 4XX 0.00000 -0.00005 -0.00171 0.00029 -0.00670 83 4YY 0.00002 -0.00002 -0.00175 0.00027 -0.00699 84 4ZZ -0.00010 -0.00005 -0.00168 0.00024 -0.00697 85 4XY 0.00004 -0.00001 -0.00006 -0.00003 0.00007 86 4XZ 0.00001 -0.00002 0.00001 -0.00001 0.00004 87 4YZ -0.00001 0.00001 0.00001 0.00000 0.00002 88 12 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00033 89 2S 0.00010 0.00040 0.00072 -0.00015 0.00116 90 13 C 1S 0.00048 0.00100 0.04245 0.15126 0.66877 91 2S -0.00012 0.00018 0.00190 0.00693 0.03322 92 2PX -0.00011 0.00000 -0.00008 -0.00033 0.00009 93 2PY -0.00001 0.00004 -0.00007 0.00018 -0.00008 94 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 95 3S 0.00039 -0.00280 0.00003 0.00418 -0.00761 96 3PX 0.00014 -0.00131 0.00005 0.00285 -0.00116 97 3PY -0.00034 -0.00148 -0.00010 -0.00029 0.00080 98 3PZ 0.00001 0.00014 -0.00006 -0.00024 0.00008 99 4XX 0.00000 0.00005 -0.00045 -0.00167 -0.00629 100 4YY 0.00002 0.00002 -0.00048 -0.00170 -0.00660 101 4ZZ -0.00010 0.00005 -0.00048 -0.00162 -0.00655 102 4XY -0.00004 -0.00001 0.00005 0.00004 -0.00006 103 4XZ -0.00001 -0.00002 0.00001 -0.00001 -0.00004 104 4YZ -0.00001 -0.00001 0.00000 0.00001 0.00002 105 14 H 1S -0.00003 -0.00007 -0.00004 -0.00005 -0.00031 106 2S 0.00011 -0.00040 0.00016 0.00072 0.00114 6 7 8 9 10 O O O O O Eigenvalues -- -10.17787 -0.83034 -0.73572 -0.73537 -0.61221 1 1 C 1S -0.00152 -0.08890 -0.11218 -0.06175 -0.09969 2 2S -0.00028 0.16584 0.21717 0.11902 0.20105 3 2PX -0.00004 -0.03814 0.02171 -0.04551 0.01762 4 2PY 0.00000 -0.01950 -0.03788 0.06705 0.09940 5 2PZ 0.00002 -0.01078 -0.00827 -0.00019 0.02960 6 3S 0.00341 0.13042 0.18696 0.10402 0.19909 7 3PX -0.00111 -0.00741 0.01031 -0.00720 0.01100 8 3PY -0.00058 -0.00398 -0.00487 0.01501 0.03772 9 3PZ -0.00049 0.00116 -0.00150 0.00208 0.01321 10 4XX -0.00009 0.00179 -0.00515 0.00624 -0.00042 11 4YY -0.00005 0.00132 0.00332 -0.00684 -0.01030 12 4ZZ -0.00004 -0.00319 0.00000 -0.00075 0.00399 13 4XY 0.00001 -0.00046 0.00164 -0.00415 0.00251 14 4XZ 0.00002 0.00094 -0.00123 0.00103 -0.00146 15 4YZ 0.00004 0.00087 0.00143 -0.00247 -0.00407 16 2 H 1S -0.00010 0.04225 0.06760 0.03696 0.09244 17 2S 0.00013 0.00201 0.01537 0.00547 0.03349 18 3 H 1S -0.00008 0.03979 0.07168 0.03851 0.09370 19 2S -0.00011 0.00520 0.01542 0.00830 0.03608 20 4 C 1S 0.00165 -0.08891 -0.10846 0.06809 0.09967 21 2S 0.00029 0.16586 0.21000 -0.13130 -0.20101 22 2PX 0.00005 -0.03811 0.02436 0.04428 -0.01741 23 2PY 0.00000 0.01956 0.04162 0.06468 0.09943 24 2PZ 0.00002 0.01078 0.00822 -0.00066 0.02963 25 3S -0.00345 0.13043 0.18069 -0.11460 -0.19905 26 3PX 0.00112 -0.00740 0.01073 0.00661 -0.01092 27 3PY -0.00059 0.00399 0.00570 0.01469 0.03774 28 3PZ -0.00049 -0.00116 0.00161 0.00198 0.01320 29 4XX 0.00009 0.00180 -0.00551 -0.00595 0.00043 30 4YY 0.00006 0.00131 0.00372 0.00665 0.01030 31 4ZZ 0.00004 -0.00319 0.00005 0.00075 -0.00400 32 4XY 0.00001 0.00046 -0.00186 -0.00402 0.00253 33 4XZ 0.00002 -0.00095 0.00129 0.00096 -0.00145 34 4YZ -0.00004 0.00087 0.00156 0.00238 0.00407 35 5 H 1S 0.00008 0.03978 0.06934 -0.04256 -0.09365 36 2S 0.00012 0.00520 0.01492 -0.00917 -0.03605 37 6 H 1S 0.00010 0.04227 0.06540 -0.04080 -0.09246 38 2S -0.00014 0.00201 0.01504 -0.00635 -0.03349 39 7 C 1S -0.10842 -0.09346 0.01737 0.12657 -0.01629 40 2S -0.00589 0.17799 -0.03379 -0.24663 0.03183 41 2PX 0.00015 -0.00898 0.11172 0.01226 -0.17695 42 2PY -0.00016 0.05394 -0.01292 -0.01893 0.01005 43 2PZ 0.00000 -0.00480 -0.00824 0.00472 0.02484 44 3S 0.00874 0.11455 -0.02954 -0.19552 0.04512 45 3PX -0.00110 0.00190 0.01982 -0.00217 -0.04358 46 3PY 0.00333 0.00372 -0.00457 0.00238 0.00776 47 3PZ -0.00016 -0.00039 -0.00140 0.00044 0.00630 48 4XX 0.00070 0.00322 0.00211 -0.00287 -0.00230 49 4YY 0.00081 0.00207 -0.00015 -0.00071 0.00004 50 4ZZ 0.00092 -0.00996 0.00201 0.01204 -0.00186 51 4XY 0.00005 -0.00092 0.00967 0.00125 -0.00824 52 4XZ 0.00003 -0.00144 -0.00117 0.00187 0.00178 53 4YZ 0.00001 -0.00130 -0.00057 0.00178 0.00138 54 8 H 1S 0.00007 0.03730 -0.00600 -0.07598 0.00676 55 2S 0.00029 0.00380 -0.00189 -0.01645 0.00274 56 9 C 1S 0.10118 -0.09343 0.01005 -0.12739 0.01629 57 2S 0.00550 0.17794 -0.01953 0.24821 -0.03184 58 2PX -0.00014 -0.00904 0.11080 -0.01870 0.17697 59 2PY -0.00015 -0.05392 0.01161 -0.01962 0.00978 60 2PZ -0.00001 0.00481 0.00849 0.00424 0.02483 61 3S -0.00840 0.11450 -0.01822 0.19694 -0.04513 62 3PX 0.00103 0.00189 0.01991 0.00103 0.04359 63 3PY 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0.00287 -0.00538 -0.00701 0.00766 84 4ZZ 0.00628 -0.01027 0.01036 -0.00669 0.00662 85 4XY -0.00016 0.00053 0.00104 0.00507 0.00014 86 4XZ 0.00000 0.00116 -0.00112 0.00111 -0.00078 87 4YZ 0.00006 -0.00143 0.00214 0.00017 -0.00006 88 12 H 1S 0.00030 0.03717 -0.06260 0.04116 -0.07809 89 2S -0.00034 0.00395 -0.01378 0.00218 -0.02240 90 13 C 1S 0.71675 -0.09459 0.10867 0.06801 -0.08166 91 2S 0.03619 0.18050 -0.21239 -0.13516 0.16625 92 2PX 0.00019 0.05324 -0.00039 -0.06315 0.01268 93 2PY 0.00029 0.02124 -0.03807 0.08372 -0.10015 94 2PZ -0.00003 -0.00606 0.00471 -0.00086 0.01325 95 3S -0.01802 0.11776 -0.15364 -0.08818 0.12212 96 3PX -0.00412 0.00427 0.01046 0.00989 -0.02887 97 3PY -0.00307 0.00419 -0.00715 0.01934 -0.02989 98 3PZ 0.00057 -0.00032 0.00002 -0.00161 0.00662 99 4XX -0.00643 0.00286 0.00089 -0.00652 0.00383 100 4YY -0.00629 0.00287 -0.00496 0.00729 -0.00766 101 4ZZ -0.00672 -0.01027 0.01073 0.00608 -0.00662 102 4XY -0.00016 -0.00053 -0.00076 0.00515 0.00012 103 4XZ 0.00000 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0.05341 52 4XZ -0.00387 0.05514 -0.10105 0.02808 -0.13905 53 4YZ 0.10762 0.00836 0.01539 0.08046 0.01795 54 8 H 1S 0.15233 0.15962 0.21699 -0.04075 0.22388 55 2S -0.31224 0.03384 -0.09607 -0.00751 0.03991 56 9 C 1S -0.06002 -0.05401 -0.01270 0.00389 0.04818 57 2S -0.07930 0.15249 -0.01968 -0.19169 -0.07407 58 2PX -0.16028 -0.29320 0.30365 0.41232 0.17720 59 2PY -0.20671 -0.20629 0.06022 0.18886 0.08319 60 2PZ 0.00655 0.00994 0.01989 0.01449 0.00173 61 3S 3.00707 1.34542 -0.15929 -0.73258 -1.78528 62 3PX -0.05727 -0.58209 1.00605 1.43734 -0.16881 63 3PY -1.22365 -0.56437 0.00135 0.05540 0.85216 64 3PZ 0.16917 0.05216 0.07935 0.22470 -0.09922 65 4XX 0.21783 0.68294 0.29532 -0.13936 -0.62298 66 4YY 0.23247 -0.35049 -0.40669 -0.04474 0.50546 67 4ZZ -0.39592 -0.41551 -0.00550 0.09935 0.22905 68 4XY 0.03867 0.42004 -0.68258 -0.68635 0.05534 69 4XZ -0.00430 -0.05522 0.10117 0.02800 -0.13900 70 4YZ -0.10764 0.00914 0.01531 -0.08045 -0.01773 71 10 H 1S -0.15134 0.16046 0.21715 0.04086 -0.22389 72 2S 0.31260 0.03229 -0.09602 0.00747 -0.04006 73 11 C 1S 0.05512 0.02905 -0.02165 0.00170 -0.06894 74 2S 0.25854 -0.14851 0.12174 0.12371 0.12090 75 2PX -0.12509 -0.40742 0.20000 0.30932 0.09480 76 2PY -0.12563 -0.32616 -0.02935 0.35769 -0.04439 77 2PZ -0.01394 -0.00144 0.02688 -0.01025 0.01963 78 3S -2.80833 -1.16707 0.94589 0.19934 2.16241 79 3PX -1.68203 -0.57749 0.38114 0.92373 0.91603 80 3PY 0.31071 -0.23170 0.46197 1.51549 -0.72090 81 3PZ -0.16335 -0.06094 0.01655 -0.13955 0.13602 82 4XX -0.48120 -0.20510 0.52563 0.62949 -0.36271 83 4YY 0.13549 -0.13659 -0.29304 -0.51025 0.49306 84 4ZZ 0.39300 0.27528 -0.15090 -0.06862 -0.33077 85 4XY -0.17061 -0.45870 0.09746 0.50698 0.63202 86 4XZ -0.11275 -0.08285 0.08946 -0.01947 -0.07731 87 4YZ -0.01828 -0.14775 -0.00388 0.07888 -0.07704 88 12 H 1S 0.09925 -0.06226 -0.18063 0.00713 0.29039 89 2S -0.38770 -0.07333 0.10619 0.01249 0.09936 90 13 C 1S -0.05496 0.02925 -0.02169 -0.00171 0.06890 91 2S -0.25933 -0.14747 0.12182 -0.12396 -0.12083 92 2PX 0.12250 -0.40770 0.20023 -0.30905 -0.09498 93 2PY -0.12387 0.32787 0.02913 0.35836 -0.04416 94 2PZ -0.01396 0.00152 -0.02690 -0.01023 0.01964 95 3S 2.80151 -1.17911 0.94820 -0.19974 -2.16167 96 3PX 1.67934 -0.58474 0.38090 -0.92128 -0.91728 97 3PY 0.30922 0.23167 -0.46175 1.51708 -0.71978 98 3PZ -0.16304 0.06174 -0.01668 -0.13952 0.13600 99 4XX 0.47974 -0.20659 0.52527 -0.62818 0.36463 100 4YY -0.13597 -0.13659 -0.29237 0.50876 -0.49508 101 4ZZ -0.39144 0.27692 -0.15120 0.06869 0.33062 102 4XY -0.16902 0.45975 -0.09865 0.50943 0.63044 103 4XZ -0.11230 0.08329 -0.08951 -0.01957 -0.07719 104 4YZ 0.01755 -0.14816 -0.00385 -0.07889 0.07713 105 14 H 1S -0.09976 -0.06171 -0.18081 -0.00721 -0.29061 106 2S 0.38749 -0.07505 0.10637 -0.01245 -0.09952 101 102 103 104 105 V V V V V Eigenvalues -- 4.09493 4.16570 4.17130 4.36370 4.39081 1 1 C 1S -0.10920 0.10137 -0.26816 0.21118 0.25153 2 2S 0.65502 -0.47742 1.46665 -1.14521 -1.35246 3 2PX -0.04872 0.05332 0.01445 -0.09646 -0.02206 4 2PY 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0.02264 0.00841 0.00718 -0.01442 25 3S 0.37514 0.49247 1.04278 -1.31453 1.70507 26 3PX 0.07351 0.07390 0.01531 0.23966 -0.01031 27 3PY -0.07793 0.08827 -0.10014 0.06711 0.11129 28 3PZ 0.06373 -0.06798 -0.02979 0.05084 0.00422 29 4XX -0.37960 -0.24302 -0.98993 0.92783 -0.91091 30 4YY -0.36656 -0.38672 -0.88845 0.76153 -1.08027 31 4ZZ -0.42371 -0.39181 -1.04246 0.77926 -0.93658 32 4XY 0.04468 0.08136 0.02232 0.11026 -0.00143 33 4XZ -0.01350 -0.02403 -0.01681 -0.03971 -0.00472 34 4YZ 0.00639 -0.02836 0.02394 -0.06212 -0.05243 35 5 H 1S 0.02625 0.02700 0.07556 -0.03945 0.02445 36 2S -0.16199 -0.09995 -0.26446 0.15513 -0.27028 37 6 H 1S 0.06053 0.02640 0.09173 -0.00663 0.01743 38 2S -0.11476 -0.19299 -0.31330 0.20058 -0.29523 39 7 C 1S -0.16076 -0.29576 -0.13812 -0.26721 -0.05304 40 2S 1.13842 1.82759 0.77906 1.55316 0.20420 41 2PX -0.08433 -0.01625 0.17214 0.03278 0.17189 42 2PY 0.06934 -0.04822 -0.06431 -0.14185 -0.07204 43 2PZ -0.00121 0.00953 -0.00282 0.01216 -0.01317 44 3S 0.21785 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-0.00378 0.01992 0.05666 0.02445 65 4XX -0.56065 1.14262 -0.55024 -1.27936 0.26141 66 4YY -0.63450 1.13978 -0.56612 -1.03618 0.20635 67 4ZZ -0.62137 1.14494 -0.50661 -1.00088 0.17301 68 4XY 0.02979 0.02940 -0.16093 -0.00730 0.14293 69 4XZ 0.00873 0.00429 0.01756 -0.02201 -0.01274 70 4YZ -0.00427 -0.00614 -0.02704 0.01576 -0.00510 71 10 H 1S 0.08177 -0.12126 0.07282 0.07890 -0.02868 72 2S -0.14578 0.20284 -0.08922 -0.14041 0.00940 73 11 C 1S -0.26894 0.14354 0.19121 0.08641 -0.24383 74 2S 1.78646 -0.95134 -1.03468 -0.44253 1.42762 75 2PX 0.01779 -0.10147 0.15731 0.15350 -0.11871 76 2PY -0.03937 -0.14677 0.06957 0.10581 0.06548 77 2PZ 0.00563 0.00249 0.00426 0.00535 -0.02451 78 3S 0.60025 -0.35780 -0.90221 -0.74294 1.74834 79 3PX -0.03719 0.03781 -0.24610 -0.23486 0.34953 80 3PY 0.01705 0.14277 -0.04488 -0.03059 -0.16229 81 3PZ -0.00818 0.00062 -0.03335 -0.02563 0.04594 82 4XX -1.07727 0.45136 0.81954 0.45126 -1.00457 83 4YY -0.95469 0.63250 0.64879 0.35788 -1.15931 84 4ZZ -1.03990 0.56926 0.73314 0.30022 -0.90415 85 4XY 0.00679 -0.05354 0.07802 0.12348 -0.10740 86 4XZ -0.00892 0.00126 0.00377 0.01381 0.00879 87 4YZ -0.01471 -0.01801 0.01869 0.00936 0.02273 88 12 H 1S 0.12413 -0.05414 -0.07366 -0.03064 0.07092 89 2S -0.23416 0.08892 0.08386 0.04316 -0.13591 90 13 C 1S -0.26884 -0.14325 0.19155 0.08652 0.24382 91 2S 1.78575 0.95009 -1.03687 -0.44304 -1.42749 92 2PX 0.01783 0.10166 0.15699 0.15346 0.11878 93 2PY 0.03947 -0.14710 -0.06950 -0.10608 0.06532 94 2PZ -0.00563 0.00247 -0.00427 -0.00537 -0.02451 95 3S 0.60044 0.35590 -0.90327 -0.74369 -1.74827 96 3PX -0.03700 -0.03826 -0.24594 -0.23493 -0.34978 97 3PY -0.01692 0.14291 0.04490 0.03095 -0.16169 98 3PZ 0.00814 0.00072 0.03337 0.02566 0.04595 99 4XX -1.07701 -0.45028 0.82043 0.45133 1.00419 100 4YY -0.95415 -0.63141 0.65045 0.35874 1.15951 101 4ZZ -1.03948 -0.56817 0.73447 0.30059 0.90409 102 4XY -0.00655 -0.05411 -0.07813 -0.12370 -0.10701 103 4XZ 0.00890 0.00129 -0.00376 -0.01380 0.00874 104 4YZ -0.01475 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-0.00072 0.00283 0.00023 0.00004 0.21755 106 2S -0.00073 0.00065 0.00005 0.00001 0.11602 106 106 2S 0.16615 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67956 3 2PX 0.70647 4 2PY 0.69337 5 2PZ 0.70838 6 3S 0.59898 7 3PX 0.30013 8 3PY 0.25667 9 3PZ 0.33751 10 4XX 0.00061 11 4YY -0.00259 12 4ZZ 0.00641 13 4XY 0.00980 14 4XZ 0.00713 15 4YZ 0.00529 16 2 H 1S 0.52380 17 2S 0.32861 18 3 H 1S 0.52698 19 2S 0.33316 20 4 C 1S 1.99209 21 2S 0.67957 22 2PX 0.70643 23 2PY 0.69337 24 2PZ 0.70846 25 3S 0.59895 26 3PX 0.30007 27 3PY 0.25678 28 3PZ 0.33745 29 4XX 0.00060 30 4YY -0.00258 31 4ZZ 0.00641 32 4XY 0.00979 33 4XZ 0.00713 34 4YZ 0.00530 35 5 H 1S 0.52693 36 2S 0.33325 37 6 H 1S 0.52387 38 2S 0.32849 39 7 C 1S 1.99186 40 2S 0.70819 41 2PX 0.74658 42 2PY 0.73953 43 2PZ 0.56640 44 3S 0.52842 45 3PX 0.17770 46 3PY 0.23350 47 3PZ 0.41766 48 4XX 0.00061 49 4YY 0.01392 50 4ZZ -0.02388 51 4XY 0.00955 52 4XZ 0.00669 53 4YZ 0.00183 54 8 H 1S 0.53323 55 2S 0.34189 56 9 C 1S 1.99186 57 2S 0.70819 58 2PX 0.74663 59 2PY 0.73946 60 2PZ 0.56639 61 3S 0.52845 62 3PX 0.17777 63 3PY 0.23341 64 3PZ 0.41769 65 4XX 0.00061 66 4YY 0.01391 67 4ZZ -0.02388 68 4XY 0.00956 69 4XZ 0.00670 70 4YZ 0.00182 71 10 H 1S 0.53325 72 2S 0.34185 73 11 C 1S 1.99184 74 2S 0.70837 75 2PX 0.76077 76 2PY 0.73430 77 2PZ 0.57776 78 3S 0.50175 79 3PX 0.19968 80 3PY 0.19942 81 3PZ 0.43311 82 4XX 0.01115 83 4YY 0.00136 84 4ZZ -0.02373 85 4XY 0.01178 86 4XZ 0.00374 87 4YZ 0.00530 88 12 H 1S 0.53368 89 2S 0.34372 90 13 C 1S 1.99184 91 2S 0.70838 92 2PX 0.76080 93 2PY 0.73438 94 2PZ 0.57778 95 3S 0.50167 96 3PX 0.19970 97 3PY 0.19929 98 3PZ 0.43310 99 4XX 0.01117 100 4YY 0.00135 101 4ZZ -0.02373 102 4XY 0.01177 103 4XZ 0.00373 104 4YZ 0.00530 105 14 H 1S 0.53373 106 2S 0.34365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040193 0.360146 0.365524 0.362506 -0.032534 -0.035410 2 H 0.360146 0.609706 -0.037863 -0.035399 -0.009107 0.006398 3 H 0.365524 -0.037863 0.600985 -0.032538 0.001298 -0.009103 4 C 0.362506 -0.035399 -0.032538 5.040186 0.365514 0.360169 5 H -0.032534 -0.009107 0.001298 0.365514 0.601045 -0.037866 6 H -0.035410 0.006398 -0.009103 0.360169 -0.037866 0.609609 7 C -0.028678 0.001170 0.003501 0.372522 -0.030337 -0.041561 8 H 0.004290 -0.000053 -0.000150 -0.055439 -0.004140 0.002228 9 C 0.372521 -0.041584 -0.030328 -0.028683 0.003501 0.001170 10 H -0.055436 0.002231 -0.004140 0.004290 -0.000150 -0.000053 11 C -0.030641 -0.006256 0.002301 -0.028934 0.000788 0.003188 12 H 0.006347 -0.000180 -0.000145 -0.000089 0.000009 0.000013 13 C -0.028922 0.003190 0.000788 -0.030643 0.002299 -0.006248 14 H -0.000089 0.000013 0.000009 0.006351 -0.000145 -0.000180 7 8 9 10 11 12 1 C -0.028678 0.004290 0.372521 -0.055436 -0.030641 0.006347 2 H 0.001170 -0.000053 -0.041584 0.002231 -0.006256 -0.000180 3 H 0.003501 -0.000150 -0.030328 -0.004140 0.002301 -0.000145 4 C 0.372522 -0.055439 -0.028683 0.004290 -0.028934 -0.000089 5 H -0.030337 -0.004140 0.003501 -0.000150 0.000788 0.000009 6 H -0.041561 0.002228 0.001170 -0.000053 0.003188 0.000013 7 C 4.922813 0.361645 -0.037673 0.000227 -0.031662 0.006189 8 H 0.361645 0.604676 0.000227 0.000012 0.005228 -0.000167 9 C -0.037673 0.000227 4.922871 0.361658 0.670211 -0.049837 10 H 0.000227 0.000012 0.361658 0.604627 -0.035663 -0.007565 11 C -0.031662 0.005228 0.670211 -0.035663 4.826044 0.361978 12 H 0.006189 -0.000167 -0.049837 -0.007565 0.361978 0.615768 13 C 0.670263 -0.035667 -0.031667 0.005226 0.429178 -0.049158 14 H -0.049853 -0.007569 0.006188 -0.000167 -0.049158 -0.005758 13 14 1 C -0.028922 -0.000089 2 H 0.003190 0.000013 3 H 0.000788 0.000009 4 C -0.030643 0.006351 5 H 0.002299 -0.000145 6 H -0.006248 -0.000180 7 C 0.670263 -0.049853 8 H -0.035667 -0.007569 9 C -0.031667 0.006188 10 H 0.005226 -0.000167 11 C 0.429178 -0.049158 12 H -0.049158 -0.005758 13 C 4.825895 0.362002 14 H 0.362002 0.615742 Mulliken charges: 1 1 C -0.299818 2 H 0.147590 3 H 0.139860 4 C -0.299814 5 H 0.139825 6 H 0.147646 7 C -0.118567 8 H 0.124880 9 C -0.118575 10 H 0.124903 11 C -0.116603 12 H 0.122593 13 C -0.116534 14 H 0.122614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012368 4 C -0.012344 7 C 0.006313 9 C 0.006328 11 C 0.005991 13 C 0.006080 Electronic spatial extent (au): = 510.8900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4273 Y= -0.0005 Z= -0.0002 Tot= 0.4273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1734 YY= -34.7570 ZZ= -38.5358 XY= 0.0004 XZ= -0.0009 YZ= -0.3998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6487 YY= 1.0651 ZZ= -2.7137 XY= 0.0004 XZ= -0.0009 YZ= -0.3998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6547 YYY= -0.0008 ZZZ= -0.0007 XYY= 0.6947 XXY= 0.0039 XXZ= -0.0011 XZZ= 2.9734 YZZ= -0.0032 YYZ= -0.0011 XYZ= 0.4080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9652 YYYY= -298.6290 ZZZZ= -58.1523 XXXY= 0.0010 XXXZ= -0.0110 YYYX= 0.0118 YYYZ= -3.7628 ZZZX= -0.0007 ZZZY= 1.5755 XXYY= -104.0338 XXZZ= -65.0888 YYZZ= -66.6050 XXYZ= -2.9556 YYXZ= 0.0014 ZZXY= -0.0026 N-N= 2.183759363742D+02 E-N=-9.765364729598D+02 KE= 2.310711628037D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186318 15.882195 2 O -10.186118 15.887970 3 O -10.180666 15.878558 4 O -10.180658 15.878796 5 O -10.178191 15.878768 6 O -10.177870 15.886292 7 O -0.830337 1.424502 8 O -0.735724 1.479498 9 O -0.735375 1.570385 10 O -0.612206 1.435776 11 O -0.584457 1.399991 12 O -0.500034 0.935339 13 O -0.478325 1.209444 14 O -0.440849 1.001025 15 O -0.418725 1.378097 16 O -0.408692 1.207547 17 O -0.383869 1.203000 18 O -0.363586 1.065246 19 O -0.329071 1.375265 20 O -0.311834 1.341015 21 O -0.300712 1.026229 22 O -0.203250 1.190645 23 V -0.017223 1.267635 24 V 0.088367 1.113160 25 V 0.097555 1.114230 26 V 0.134110 0.915311 27 V 0.136996 1.050520 28 V 0.149957 1.000467 29 V 0.168570 1.266055 30 V 0.174840 1.226462 31 V 0.194419 1.177227 32 V 0.216024 1.086206 33 V 0.236955 1.438362 34 V 0.262699 1.660713 35 V 0.266434 1.448140 36 V 0.347011 1.431885 37 V 0.425229 1.886474 38 V 0.487089 1.512800 39 V 0.501616 1.713089 40 V 0.528914 1.953611 41 V 0.547220 1.769032 42 V 0.584240 2.162278 43 V 0.588212 1.974468 44 V 0.608553 2.151680 45 V 0.610800 2.059541 46 V 0.636999 2.108846 47 V 0.648289 2.478232 48 V 0.656121 2.009282 49 V 0.660843 2.312513 50 V 0.716858 2.239112 51 V 0.732908 2.198509 52 V 0.767227 2.558170 53 V 0.832916 2.604961 54 V 0.852439 2.738898 55 V 0.856897 2.494043 56 V 0.867462 2.719474 57 V 0.876730 2.633470 58 V 0.907075 2.702697 59 V 0.910142 2.464573 60 V 0.938435 2.609097 61 V 0.944735 2.675856 62 V 0.968001 2.497488 63 V 1.046912 2.081950 64 V 1.061003 2.260540 65 V 1.076412 2.200293 66 V 1.168304 2.278646 67 V 1.235450 2.286622 68 V 1.347875 2.475691 69 V 1.365452 2.406201 70 V 1.411474 2.460097 71 V 1.495045 2.629061 72 V 1.515399 2.709066 73 V 1.583140 2.714366 74 V 1.620867 2.787128 75 V 1.724182 3.066759 76 V 1.752703 2.802905 77 V 1.851366 3.071371 78 V 1.872434 3.153006 79 V 1.875320 3.142486 80 V 1.932623 3.326750 81 V 1.962250 3.505168 82 V 2.009114 3.468285 83 V 2.042814 3.295250 84 V 2.064013 3.407204 85 V 2.166112 3.491759 86 V 2.196647 3.570070 87 V 2.218098 3.541020 88 V 2.239669 3.489176 89 V 2.338401 3.661972 90 V 2.361739 3.714685 91 V 2.394866 3.749329 92 V 2.512795 3.905812 93 V 2.540061 4.147549 94 V 2.567630 3.887427 95 V 2.618657 4.105447 96 V 2.678657 4.283587 97 V 2.691502 4.612006 98 V 2.749271 4.434064 99 V 2.960330 4.843845 100 V 3.200481 4.950106 101 V 4.094929 10.158877 102 V 4.165700 10.207424 103 V 4.171303 10.224834 104 V 4.363700 10.191253 105 V 4.390814 10.253064 106 V 4.620312 10.358443 Total kinetic energy from orbitals= 2.310711628037D+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 -0.008405798 0.000070720 -0.004668239 2 1 0.000446003 -0.000085693 0.005096994 3 1 0.004446737 -0.002287169 -0.004580199 4 6 -0.008469521 -0.000106264 0.004467518 5 1 0.004498672 0.002347590 0.004638071 6 1 0.000441634 0.000061040 -0.004983093 7 6 0.001460202 -0.004697380 -0.003843439 8 1 0.004403278 -0.001313524 0.000323028 9 6 0.001539394 0.004558332 0.003866787 10 1 0.004405921 0.001362574 -0.000318340 11 6 -0.001053026 0.000010298 0.001546677 12 1 -0.001358338 0.003272812 -0.000444142 13 6 -0.001096810 0.000110369 -0.001526401 14 1 -0.001258347 -0.003303705 0.000424777 ------------------------------------------------------------------- Cartesian Forces: Max 0.008469521 RMS 0.003383270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006709994 RMS 0.002406570 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 --- 0.02026 0.02364 0.03704 0.03851 0.05425 Eigenvalues --- 0.05795 0.09484 0.09546 0.09665 0.12226 Eigenvalues --- 0.15991 0.15992 0.16000 0.16000 0.21054 Eigenvalues --- 0.21197 0.21999 0.27768 0.31025 0.31654 Eigenvalues --- 0.32375 0.32397 0.32871 0.32889 0.35128 Eigenvalues --- 0.35146 0.35171 0.35179 0.35490 0.53759 Eigenvalues --- 0.55624 RFO step: Lambda=-2.16998331D-03 EMin= 5.33835228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02480933 RMS(Int)= 0.00052204 Iteration 2 RMS(Cart)= 0.00054202 RMS(Int)= 0.00025523 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10163 -0.00504 0.00000 -0.01546 -0.01546 2.08616 R2 2.09246 -0.00662 0.00000 -0.01998 -0.01998 2.07248 R3 2.91131 0.00334 0.00000 0.01032 0.01013 2.92145 R4 2.83796 0.00596 0.00000 0.01768 0.01768 2.85565 R5 2.09279 -0.00671 0.00000 -0.02028 -0.02028 2.07251 R6 2.10123 -0.00493 0.00000 -0.01510 -0.01510 2.08612 R7 2.83793 0.00596 0.00000 0.01769 0.01769 2.85562 R8 2.05398 0.00114 0.00000 0.00323 0.00323 2.05721 R9 2.53645 -0.00171 0.00000 -0.00261 -0.00255 2.53390 R10 2.05385 0.00118 0.00000 0.00334 0.00334 2.05720 R11 2.53665 -0.00184 0.00000 -0.00285 -0.00278 2.53387 R12 2.05468 0.00018 0.00000 0.00052 0.00052 2.05520 R13 2.76786 0.00397 0.00000 0.01209 0.01217 2.78003 R14 2.05439 0.00028 0.00000 0.00080 0.00080 2.05519 A1 1.84841 -0.00073 0.00000 -0.01010 -0.01017 1.83823 A2 1.91229 0.00014 0.00000 0.00586 0.00584 1.91814 A3 1.88446 0.00056 0.00000 0.00740 0.00775 1.89220 A4 1.90959 0.00067 0.00000 0.00595 0.00625 1.91584 A5 1.92583 -0.00071 0.00000 -0.00311 -0.00310 1.92272 A6 1.97858 0.00002 0.00000 -0.00623 -0.00675 1.97182 A7 1.90954 0.00067 0.00000 0.00599 0.00629 1.91583 A8 1.91227 0.00015 0.00000 0.00590 0.00589 1.91815 A9 1.97857 0.00001 0.00000 -0.00625 -0.00677 1.97180 A10 1.84841 -0.00074 0.00000 -0.01010 -0.01017 1.83824 A11 1.92557 -0.00069 0.00000 -0.00289 -0.00289 1.92269 A12 1.88479 0.00054 0.00000 0.00712 0.00746 1.89226 A13 2.01876 0.00547 0.00000 0.03442 0.03418 2.05295 A14 2.12777 -0.00199 0.00000 -0.01444 -0.01472 2.11305 A15 2.13620 -0.00350 0.00000 -0.02107 -0.02122 2.11498 A16 2.01884 0.00546 0.00000 0.03439 0.03416 2.05299 A17 2.12761 -0.00195 0.00000 -0.01432 -0.01460 2.11301 A18 2.13629 -0.00353 0.00000 -0.02117 -0.02132 2.11497 A19 2.13627 -0.00443 0.00000 -0.02481 -0.02494 2.11134 A20 2.10506 0.00166 0.00000 0.00530 0.00518 2.11024 A21 2.04185 0.00277 0.00000 0.01957 0.01943 2.06127 A22 2.10489 0.00169 0.00000 0.00544 0.00532 2.11022 A23 2.13626 -0.00442 0.00000 -0.02477 -0.02490 2.11136 A24 2.04203 0.00274 0.00000 0.01939 0.01925 2.06128 D1 -0.62102 0.00001 0.00000 -0.04660 -0.04666 -0.66768 D2 -2.64029 0.00044 0.00000 -0.04117 -0.04133 -2.68161 D3 1.53623 -0.00037 0.00000 -0.05030 -0.05051 1.48571 D4 1.39829 -0.00041 0.00000 -0.05209 -0.05205 1.34624 D5 -0.62098 0.00001 0.00000 -0.04665 -0.04671 -0.66770 D6 -2.72765 -0.00080 0.00000 -0.05578 -0.05590 -2.78355 D7 -2.72727 -0.00082 0.00000 -0.05608 -0.05620 -2.78347 D8 1.53664 -0.00039 0.00000 -0.05064 -0.05086 1.48578 D9 -0.57003 -0.00120 0.00000 -0.05977 -0.06005 -0.63008 D10 1.39702 -0.00077 0.00000 -0.00776 -0.00804 1.38898 D11 -1.71301 -0.00001 0.00000 0.03100 0.03107 -1.68194 D12 -0.61554 0.00016 0.00000 0.00177 0.00141 -0.61413 D13 2.55761 0.00093 0.00000 0.04053 0.04052 2.59813 D14 -2.76425 -0.00019 0.00000 0.00086 0.00045 -2.76380 D15 0.40891 0.00057 0.00000 0.03962 0.03956 0.44847 D16 -2.76429 -0.00019 0.00000 0.00086 0.00045 -2.76384 D17 0.40891 0.00057 0.00000 0.03945 0.03939 0.44831 D18 -0.61585 0.00017 0.00000 0.00197 0.00161 -0.61424 D19 2.55736 0.00093 0.00000 0.04056 0.04055 2.59790 D20 1.39677 -0.00078 0.00000 -0.00761 -0.00788 1.38889 D21 -1.71321 -0.00002 0.00000 0.03099 0.03106 -1.68215 D22 -0.02750 0.00014 0.00000 0.00115 0.00127 -0.02624 D23 3.11653 -0.00057 0.00000 -0.02995 -0.02935 3.08718 D24 -3.13535 0.00079 0.00000 0.04134 0.04059 -3.09476 D25 0.00868 0.00008 0.00000 0.01024 0.00997 0.01865 D26 3.11666 -0.00057 0.00000 -0.03023 -0.02963 3.08703 D27 -0.02750 0.00014 0.00000 0.00098 0.00110 -0.02640 D28 0.00876 0.00008 0.00000 0.01014 0.00987 0.01863 D29 -3.13540 0.00079 0.00000 0.04135 0.04059 -3.09480 D30 -0.18580 -0.00064 0.00000 -0.02417 -0.02443 -0.21023 D31 2.95348 0.00002 0.00000 0.00525 0.00527 2.95875 D32 2.95336 0.00002 0.00000 0.00534 0.00537 2.95873 D33 -0.19054 0.00069 0.00000 0.03476 0.03507 -0.15547 Item Value Threshold Converged? Maximum Force 0.006710 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.089629 0.001800 NO RMS Displacement 0.024941 0.001200 NO Predicted change in Energy=-1.135635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.757814 1.407607 -0.011473 2 1 0 -3.994433 1.514541 -1.084451 3 1 0 -4.565266 1.928947 0.516732 4 6 0 -3.756593 -0.087797 0.380659 5 1 0 -4.563068 -0.610490 -0.147729 6 1 0 -3.993238 -0.195145 1.453568 7 6 0 -2.433232 -0.766606 0.113380 8 1 0 -2.433412 -1.850423 0.011138 9 6 0 -2.435621 2.088658 0.255978 10 1 0 -2.437604 3.172462 0.358261 11 6 0 -1.290924 1.390910 0.283256 12 1 0 -0.334891 1.889404 0.425748 13 6 0 -1.289690 -0.066941 0.086060 14 1 0 -0.332823 -0.563819 -0.056446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103950 0.000000 3 H 1.096711 1.749677 0.000000 4 C 1.545963 2.184170 2.177091 0.000000 5 H 2.177089 2.390931 2.624929 1.096723 0.000000 6 H 2.184167 3.060158 2.390951 1.103929 1.749677 7 C 2.548982 3.012603 3.460385 1.511127 2.151453 8 H 3.517003 3.867827 4.368531 2.234772 2.469434 9 C 1.511143 2.134538 2.151485 2.549013 3.460405 10 H 2.234808 2.693295 2.469492 3.517033 4.368563 11 C 2.484490 3.032304 3.326456 2.876732 3.859828 12 H 3.484206 3.976616 4.231538 3.952139 4.945283 13 C 2.876706 3.344670 3.859851 2.484519 3.326425 14 H 3.952101 4.334024 4.945300 3.484230 4.231487 6 7 8 9 10 6 H 0.000000 7 C 2.134546 0.000000 8 H 2.693252 1.088629 0.000000 9 C 3.012664 2.858823 3.946683 0.000000 10 H 3.867877 3.946674 5.034867 1.088622 0.000000 11 C 3.344802 2.447162 3.447545 1.340868 2.120006 12 H 4.334197 3.399265 4.308364 2.116977 2.464182 13 C 3.032439 1.340882 2.120029 2.447169 3.447539 14 H 3.976770 2.116998 2.464223 3.399265 4.308350 11 12 13 14 11 C 0.000000 12 H 1.087566 0.000000 13 C 1.471128 2.203251 0.000000 14 H 2.203252 2.500164 1.087562 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 1.201327 0.746713 0.202514 2 1 0 1.437826 0.844736 1.276369 3 1 0 2.008006 1.273757 -0.321193 4 6 0 1.202263 -0.745256 -0.202493 5 1 0 2.009511 -1.271314 0.321352 6 1 0 1.439028 -0.843009 -1.276293 7 6 0 -0.120104 -1.428262 0.058950 8 1 0 -0.118349 -2.512919 0.151846 9 6 0 -0.121860 1.428125 -0.059029 10 1 0 -0.121452 2.512772 -0.151967 11 6 0 -1.265545 0.728979 -0.092299 12 1 0 -2.222305 1.227296 -0.230469 13 6 0 -1.264659 -0.730518 0.092323 14 1 0 -2.220799 -1.229993 0.230560 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297721 5.0254280 2.6430980 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 218.1136242889 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001393 -0.000002 -0.000728 Ang= -0.18 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=17066918. 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) = -233.418608726 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 -0.000710956 -0.000844760 -0.000512529 2 1 0.000786418 -0.000560173 0.000215986 3 1 -0.000364751 -0.000382134 0.000025178 4 6 -0.000715935 0.000850596 0.000497525 5 1 -0.000361448 0.000385303 -0.000019855 6 1 0.000783976 0.000559193 -0.000203412 7 6 -0.001747002 -0.000971546 -0.000035191 8 1 0.000939630 0.000387114 -0.000532346 9 6 -0.001766177 0.000961132 0.000027582 10 1 0.000936796 -0.000381507 0.000532715 11 6 0.001310188 -0.002739004 -0.001185854 12 1 -0.000188593 0.000491527 0.000202704 13 6 0.001284400 0.002738622 0.001187623 14 1 -0.000186549 -0.000494362 -0.000200126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002739004 RMS 0.000950676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055947 RMS 0.000495888 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=-1.14D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 5.0454D-01 6.5640D-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 0.01480 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03919 0.05403 Eigenvalues --- 0.05905 0.09467 0.09519 0.09752 0.12182 Eigenvalues --- 0.13972 0.15957 0.15996 0.15998 0.20855 Eigenvalues --- 0.21216 0.21999 0.28136 0.30905 0.31016 Eigenvalues --- 0.32244 0.32387 0.32880 0.33068 0.35127 Eigenvalues --- 0.35145 0.35174 0.35193 0.37446 0.53756 Eigenvalues --- 0.56291 RFO step: Lambda=-2.37112351D-04 EMin= 5.05270754D-03 Quartic linear search produced a step of 0.10515. Iteration 1 RMS(Cart)= 0.02039281 RMS(Int)= 0.00023769 Iteration 2 RMS(Cart)= 0.00026542 RMS(Int)= 0.00007431 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08616 -0.00043 -0.00163 -0.00126 -0.00289 2.08328 R2 2.07248 0.00010 -0.00210 0.00060 -0.00150 2.07099 R3 2.92145 -0.00141 0.00107 -0.00657 -0.00559 2.91586 R4 2.85565 0.00044 0.00186 0.00085 0.00269 2.85833 R5 2.07251 0.00009 -0.00213 0.00058 -0.00155 2.07096 R6 2.08612 -0.00042 -0.00159 -0.00122 -0.00281 2.08331 R7 2.85562 0.00045 0.00186 0.00088 0.00271 2.85833 R8 2.05721 -0.00034 0.00034 -0.00109 -0.00075 2.05646 R9 2.53390 0.00107 -0.00027 0.00237 0.00214 2.53605 R10 2.05720 -0.00033 0.00035 -0.00108 -0.00073 2.05647 R11 2.53387 0.00108 -0.00029 0.00241 0.00216 2.53603 R12 2.05520 0.00009 0.00005 0.00026 0.00032 2.05552 R13 2.78003 -0.00206 0.00128 -0.00560 -0.00425 2.77578 R14 2.05519 0.00009 0.00008 0.00026 0.00035 2.05554 A1 1.83823 0.00028 -0.00107 0.00589 0.00478 1.84301 A2 1.91814 -0.00011 0.00061 -0.00210 -0.00145 1.91668 A3 1.89220 0.00001 0.00081 -0.00154 -0.00065 1.89156 A4 1.91584 -0.00041 0.00066 -0.00197 -0.00119 1.91465 A5 1.92272 0.00034 -0.00033 0.00654 0.00629 1.92901 A6 1.97182 -0.00007 -0.00071 -0.00598 -0.00699 1.96483 A7 1.91583 -0.00042 0.00066 -0.00197 -0.00119 1.91464 A8 1.91815 -0.00011 0.00062 -0.00210 -0.00145 1.91670 A9 1.97180 -0.00007 -0.00071 -0.00596 -0.00697 1.96483 A10 1.83824 0.00028 -0.00107 0.00588 0.00476 1.84301 A11 1.92269 0.00034 -0.00030 0.00655 0.00632 1.92901 A12 1.89226 0.00000 0.00078 -0.00157 -0.00070 1.89155 A13 2.05295 0.00099 0.00359 0.00780 0.01142 2.06437 A14 2.11305 0.00009 -0.00155 -0.00221 -0.00391 2.10914 A15 2.11498 -0.00108 -0.00223 -0.00562 -0.00781 2.10717 A16 2.05299 0.00099 0.00359 0.00776 0.01138 2.06438 A17 2.11301 0.00010 -0.00154 -0.00218 -0.00387 2.10914 A18 2.11497 -0.00108 -0.00224 -0.00561 -0.00780 2.10716 A19 2.11134 -0.00052 -0.00262 -0.00271 -0.00533 2.10601 A20 2.11024 -0.00006 0.00054 -0.00131 -0.00083 2.10942 A21 2.06127 0.00058 0.00204 0.00424 0.00629 2.06756 A22 2.11022 -0.00006 0.00056 -0.00129 -0.00079 2.10942 A23 2.11136 -0.00052 -0.00262 -0.00273 -0.00535 2.10601 A24 2.06128 0.00058 0.00202 0.00424 0.00627 2.06755 D1 -0.66768 -0.00027 -0.00491 -0.04412 -0.04904 -0.71672 D2 -2.68161 -0.00031 -0.00435 -0.04888 -0.05328 -2.73489 D3 1.48571 -0.00019 -0.00531 -0.04132 -0.04666 1.43906 D4 1.34624 -0.00022 -0.00547 -0.03934 -0.04478 1.30145 D5 -0.66770 -0.00027 -0.00491 -0.04410 -0.04903 -0.71672 D6 -2.78355 -0.00014 -0.00588 -0.03654 -0.04240 -2.82595 D7 -2.78347 -0.00015 -0.00591 -0.03657 -0.04247 -2.82594 D8 1.48578 -0.00019 -0.00535 -0.04133 -0.04671 1.43907 D9 -0.63008 -0.00007 -0.00631 -0.03377 -0.04009 -0.67017 D10 1.38898 0.00044 -0.00085 0.03443 0.03356 1.42254 D11 -1.68194 0.00042 0.00327 0.03502 0.03831 -1.64363 D12 -0.61413 -0.00008 0.00015 0.02476 0.02482 -0.58931 D13 2.59813 -0.00010 0.00426 0.02535 0.02957 2.62770 D14 -2.76380 0.00026 0.00005 0.02673 0.02670 -2.73709 D15 0.44847 0.00023 0.00416 0.02732 0.03145 0.47992 D16 -2.76384 0.00026 0.00005 0.02670 0.02668 -2.73716 D17 0.44831 0.00024 0.00414 0.02746 0.03158 0.47988 D18 -0.61424 -0.00008 0.00017 0.02476 0.02484 -0.58940 D19 2.59790 -0.00010 0.00426 0.02551 0.02974 2.62765 D20 1.38889 0.00044 -0.00083 0.03440 0.03355 1.42244 D21 -1.68215 0.00042 0.00327 0.03516 0.03846 -1.64369 D22 -0.02624 -0.00010 0.00013 -0.00968 -0.00952 -0.03576 D23 3.08718 0.00011 -0.00309 -0.00021 -0.00324 3.08394 D24 -3.09476 -0.00021 0.00427 -0.00944 -0.00528 -3.10004 D25 0.01865 0.00000 0.00105 0.00002 0.00101 0.01966 D26 3.08703 0.00012 -0.00312 -0.00003 -0.00308 3.08395 D27 -0.02640 -0.00010 0.00012 -0.00954 -0.00940 -0.03580 D28 0.01863 0.00000 0.00104 0.00003 0.00100 0.01963 D29 -3.09480 -0.00021 0.00427 -0.00948 -0.00531 -3.10012 D30 -0.21023 0.00020 -0.00257 0.00014 -0.00243 -0.21266 D31 2.95875 0.00002 0.00055 -0.00895 -0.00840 2.95035 D32 2.95873 0.00001 0.00056 -0.00899 -0.00842 2.95031 D33 -0.15547 -0.00017 0.00369 -0.01808 -0.01439 -0.16987 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.067045 0.001800 NO RMS Displacement 0.020437 0.001200 NO Predicted change in Energy=-1.316878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.758440 1.403258 -0.021948 2 1 0 -3.967909 1.491292 -1.100701 3 1 0 -4.579821 1.925849 0.481311 4 6 0 -3.757217 -0.083436 0.391092 5 1 0 -4.577663 -0.607383 -0.112250 6 1 0 -3.966648 -0.171846 1.469841 7 6 0 -2.437660 -0.764786 0.104073 8 1 0 -2.430598 -1.846787 -0.011977 9 6 0 -2.440050 2.086815 0.265191 10 1 0 -2.434816 3.168824 0.381310 11 6 0 -1.293968 1.389008 0.288718 12 1 0 -0.341583 1.891478 0.442513 13 6 0 -1.292744 -0.065051 0.080606 14 1 0 -0.339492 -0.565927 -0.073098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102422 0.000000 3 H 1.095919 1.751010 0.000000 4 C 1.543005 2.179359 2.173026 0.000000 5 H 2.173007 2.398598 2.601842 1.095904 0.000000 6 H 2.179390 3.061653 2.398645 1.102441 1.751012 7 C 2.541802 2.980441 3.459867 1.512563 2.156660 8 H 3.510848 3.832938 4.369814 2.243164 2.481141 9 C 1.512564 2.134165 2.156673 2.541804 3.459848 10 H 2.243172 2.713087 2.481136 3.510845 4.369798 11 C 2.484017 3.015113 3.334984 2.871614 3.863807 12 H 3.482670 3.961300 4.238555 3.945818 4.949387 13 C 2.871603 3.312733 3.863822 2.484022 3.334967 14 H 3.945822 4.295757 4.949415 3.482688 4.238554 6 7 8 9 10 6 H 0.000000 7 C 2.134176 0.000000 8 H 2.713053 1.088230 0.000000 9 C 2.980475 2.856149 3.943365 0.000000 10 H 3.832947 3.943368 5.031008 1.088235 0.000000 11 C 3.312784 2.445599 3.442777 1.342010 2.116093 12 H 4.295789 3.400561 4.306410 2.114985 2.452953 13 C 3.015152 1.342017 2.116097 2.445590 3.442775 14 H 3.961341 2.115004 2.452970 3.400562 4.306418 11 12 13 14 11 C 0.000000 12 H 1.087734 0.000000 13 C 1.468878 2.205378 0.000000 14 H 2.205382 2.510916 1.087746 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 1.200494 0.740785 0.215988 2 1 0 1.409921 0.815252 1.295771 3 1 0 2.021360 1.270530 -0.280587 4 6 0 1.200663 -0.740521 -0.215979 5 1 0 2.021625 -1.270067 0.280618 6 1 0 1.410137 -0.814968 -1.295774 7 6 0 -0.118236 -1.426727 0.062362 8 1 0 -0.124268 -2.510126 0.164602 9 6 0 -0.118554 1.426697 -0.062374 10 1 0 -0.124818 2.510094 -0.164684 11 6 0 -1.263976 0.728162 -0.094768 12 1 0 -2.216842 1.231649 -0.242117 13 6 0 -1.263813 -0.728434 0.094781 14 1 0 -2.216585 -1.232133 0.242110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415543 5.0269447 2.6530743 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 218.2655501823 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001354 -0.000004 0.000251 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=17066918. 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) = -233.418798786 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 0.000491065 -0.000202316 0.000565907 2 1 0.000337037 -0.000337677 -0.000646744 3 1 -0.000446900 0.000176918 0.000157855 4 6 0.000494972 0.000206218 -0.000550831 5 1 -0.000453696 -0.000182836 -0.000161834 6 1 0.000338540 0.000340284 0.000635688 7 6 -0.000967668 -0.000329229 0.000302351 8 1 -0.000000072 0.000162138 -0.000299922 9 6 -0.000975062 0.000335828 -0.000300823 10 1 -0.000000113 -0.000165343 0.000297848 11 6 0.000599689 -0.001283834 -0.000247607 12 1 -0.000005248 -0.000045136 0.000119597 13 6 0.000600587 0.001277096 0.000247259 14 1 -0.000013132 0.000047888 -0.000118745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283834 RMS 0.000479893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031660 RMS 0.000247071 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 5.3924D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00245 0.01274 0.01474 0.01634 0.01986 Eigenvalues --- 0.02113 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05909 0.09306 0.09441 0.09776 0.12119 Eigenvalues --- 0.15941 0.15951 0.15998 0.16173 0.20718 Eigenvalues --- 0.21135 0.21999 0.28053 0.31004 0.31668 Eigenvalues --- 0.32387 0.32856 0.32884 0.34540 0.35130 Eigenvalues --- 0.35149 0.35175 0.35212 0.37855 0.53720 Eigenvalues --- 0.55690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.54491362D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86001 -0.86001 Iteration 1 RMS(Cart)= 0.03202718 RMS(Int)= 0.00056374 Iteration 2 RMS(Cart)= 0.00063694 RMS(Int)= 0.00018100 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08328 0.00054 -0.00248 0.00297 0.00049 2.08376 R2 2.07099 0.00049 -0.00129 0.00149 0.00021 2.07119 R3 2.91586 -0.00050 -0.00481 -0.00040 -0.00538 2.91048 R4 2.85833 -0.00039 0.00231 -0.00237 -0.00013 2.85820 R5 2.07096 0.00050 -0.00133 0.00154 0.00021 2.07117 R6 2.08331 0.00053 -0.00242 0.00290 0.00048 2.08379 R7 2.85833 -0.00039 0.00233 -0.00239 -0.00012 2.85821 R8 2.05646 -0.00013 -0.00065 0.00005 -0.00060 2.05586 R9 2.53605 0.00066 0.00184 0.00105 0.00298 2.53903 R10 2.05647 -0.00013 -0.00063 0.00003 -0.00059 2.05587 R11 2.53603 0.00067 0.00186 0.00105 0.00299 2.53902 R12 2.05552 -0.00001 0.00027 -0.00016 0.00012 2.05564 R13 2.77578 -0.00103 -0.00366 -0.00066 -0.00416 2.77162 R14 2.05554 -0.00002 0.00030 -0.00019 0.00011 2.05566 A1 1.84301 0.00017 0.00411 0.00228 0.00628 1.84929 A2 1.91668 -0.00017 -0.00125 -0.00166 -0.00282 1.91386 A3 1.89156 0.00004 -0.00056 -0.00023 -0.00065 1.89091 A4 1.91465 -0.00007 -0.00102 0.00308 0.00236 1.91702 A5 1.92901 0.00000 0.00541 0.00085 0.00649 1.93550 A6 1.96483 0.00004 -0.00601 -0.00400 -0.01076 1.95407 A7 1.91464 -0.00007 -0.00102 0.00310 0.00238 1.91702 A8 1.91670 -0.00017 -0.00125 -0.00167 -0.00283 1.91387 A9 1.96483 0.00004 -0.00599 -0.00401 -0.01076 1.95407 A10 1.84301 0.00017 0.00410 0.00229 0.00628 1.84929 A11 1.92901 0.00000 0.00544 0.00085 0.00652 1.93553 A12 1.89155 0.00004 -0.00060 -0.00022 -0.00069 1.89086 A13 2.06437 0.00007 0.00982 0.00011 0.01013 2.07450 A14 2.10914 -0.00003 -0.00336 -0.00350 -0.00727 2.10187 A15 2.10717 -0.00004 -0.00671 0.00361 -0.00290 2.10426 A16 2.06438 0.00007 0.00979 0.00012 0.01011 2.07449 A17 2.10914 -0.00003 -0.00333 -0.00352 -0.00725 2.10189 A18 2.10716 -0.00003 -0.00671 0.00360 -0.00290 2.10426 A19 2.10601 0.00005 -0.00459 0.00159 -0.00291 2.10310 A20 2.10942 -0.00005 -0.00071 -0.00100 -0.00191 2.10751 A21 2.06756 0.00000 0.00541 -0.00071 0.00478 2.07235 A22 2.10942 -0.00005 -0.00068 -0.00101 -0.00189 2.10754 A23 2.10601 0.00005 -0.00460 0.00159 -0.00292 2.10309 A24 2.06755 0.00000 0.00539 -0.00070 0.00478 2.07233 D1 -0.71672 -0.00014 -0.04217 -0.03143 -0.07362 -0.79034 D2 -2.73489 -0.00021 -0.04582 -0.03501 -0.08094 -2.81584 D3 1.43906 -0.00017 -0.04013 -0.03088 -0.07104 1.36802 D4 1.30145 -0.00007 -0.03851 -0.02786 -0.06630 1.23516 D5 -0.71672 -0.00014 -0.04216 -0.03144 -0.07362 -0.79034 D6 -2.82595 -0.00010 -0.03647 -0.02731 -0.06372 -2.88967 D7 -2.82594 -0.00010 -0.03652 -0.02731 -0.06378 -2.88972 D8 1.43907 -0.00017 -0.04017 -0.03089 -0.07110 1.36797 D9 -0.67017 -0.00012 -0.03448 -0.02676 -0.06119 -0.73136 D10 1.42254 0.00031 0.02886 0.02358 0.05249 1.47503 D11 -1.64363 0.00023 0.03295 0.02033 0.05330 -1.59033 D12 -0.58931 0.00008 0.02135 0.02051 0.04175 -0.54756 D13 2.62770 0.00000 0.02543 0.01727 0.04256 2.67026 D14 -2.73709 0.00014 0.02297 0.01875 0.04164 -2.69545 D15 0.47992 0.00007 0.02705 0.01550 0.04245 0.52237 D16 -2.73716 0.00014 0.02294 0.01884 0.04171 -2.69545 D17 0.47988 0.00007 0.02716 0.01545 0.04250 0.52239 D18 -0.58940 0.00008 0.02136 0.02062 0.04187 -0.54753 D19 2.62765 0.00000 0.02558 0.01723 0.04266 2.67031 D20 1.42244 0.00031 0.02886 0.02370 0.05260 1.47504 D21 -1.64369 0.00023 0.03307 0.02030 0.05339 -1.59030 D22 -0.03576 0.00006 -0.00819 0.00726 -0.00092 -0.03668 D23 3.08394 0.00007 -0.00278 0.00047 -0.00227 3.08167 D24 -3.10004 -0.00002 -0.00454 0.00394 -0.00067 -3.10071 D25 0.01966 -0.00002 0.00086 -0.00285 -0.00203 0.01763 D26 3.08395 0.00007 -0.00265 0.00033 -0.00228 3.08167 D27 -0.03580 0.00006 -0.00808 0.00720 -0.00086 -0.03666 D28 0.01963 -0.00002 0.00086 -0.00283 -0.00201 0.01762 D29 -3.10012 -0.00002 -0.00457 0.00404 -0.00060 -3.10072 D30 -0.21266 -0.00007 -0.00209 -0.02009 -0.02210 -0.23475 D31 2.95035 -0.00008 -0.00722 -0.01348 -0.02067 2.92968 D32 2.95031 -0.00008 -0.00725 -0.01340 -0.02061 2.92969 D33 -0.16987 -0.00009 -0.01238 -0.00678 -0.01919 -0.18905 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.105869 0.001800 NO RMS Displacement 0.032151 0.001200 NO Predicted change in Energy=-9.262641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.756467 1.397006 -0.038404 2 1 0 -3.924882 1.455207 -1.126591 3 1 0 -4.597464 1.925167 0.425326 4 6 0 -3.755255 -0.077181 0.407532 5 1 0 -4.595346 -0.606733 -0.056226 6 1 0 -3.923621 -0.135673 1.495729 7 6 0 -2.444657 -0.762711 0.091240 8 1 0 -2.436132 -1.841994 -0.045251 9 6 0 -2.447048 2.084719 0.278004 10 1 0 -2.440354 3.164022 0.414497 11 6 0 -1.299739 1.385895 0.301817 12 1 0 -0.350602 1.888586 0.474269 13 6 0 -1.298523 -0.061951 0.067552 14 1 0 -0.348518 -0.563053 -0.104812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102679 0.000000 3 H 1.096027 1.755470 0.000000 4 C 1.540158 2.174976 2.172333 0.000000 5 H 2.172328 2.418016 2.577288 1.096016 0.000000 6 H 2.174996 3.067159 2.418034 1.102697 1.755471 7 C 2.530223 2.931440 3.459896 1.512501 2.161375 8 H 3.497778 3.775872 4.368558 2.249369 2.487608 9 C 1.512495 2.133815 2.161354 2.530216 3.459886 10 H 2.249359 2.738398 2.487570 3.497772 4.368543 11 C 2.480199 2.989403 3.343809 2.860301 3.867788 12 H 3.479137 3.940310 4.247301 3.931965 4.952362 13 C 2.860292 3.259679 3.867771 2.480191 3.343823 14 H 3.931966 4.231759 4.952355 3.479141 4.247330 6 7 8 9 10 6 H 0.000000 7 C 2.133799 0.000000 8 H 2.738389 1.087914 0.000000 9 C 2.931426 2.853549 3.940012 0.000000 10 H 3.775861 3.940018 5.027085 1.087920 0.000000 11 C 3.259654 2.443703 3.439638 1.343593 2.115523 12 H 4.231721 3.400169 4.305411 2.114728 2.448954 13 C 2.989358 1.343595 2.115522 2.443684 3.439630 14 H 3.940272 2.114733 2.448953 3.400158 4.305409 11 12 13 14 11 C 0.000000 12 H 1.087795 0.000000 13 C 1.466676 2.206483 0.000000 14 H 2.206482 2.519101 1.087806 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 1.196139 0.732625 0.237326 2 1 0 1.364556 0.769702 1.326437 3 1 0 2.036659 1.270467 -0.216024 4 6 0 1.196172 -0.732570 -0.237323 5 1 0 2.036741 -1.270358 0.215976 6 1 0 1.364536 -0.769648 -1.326460 7 6 0 -0.113821 -1.425275 0.065558 8 1 0 -0.121411 -2.507026 0.180940 9 6 0 -0.113886 1.425261 -0.065547 10 1 0 -0.121514 2.507018 -0.180930 11 6 0 -1.260595 0.726048 -0.102971 12 1 0 -2.210172 1.231195 -0.265540 13 6 0 -1.260555 -0.726098 0.102967 14 1 0 -2.210121 -1.231289 0.265538 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529821 5.0397373 2.6714329 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 218.5273603983 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002197 -0.000002 0.000044 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=17066918. 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) = -233.418898408 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 0.000402591 0.000130488 0.000862295 2 1 -0.000128433 -0.000193874 -0.000526058 3 1 -0.000153821 0.000227636 0.000064022 4 6 0.000409389 -0.000130421 -0.000845219 5 1 -0.000156950 -0.000232314 -0.000068296 6 1 -0.000129665 0.000196561 0.000515970 7 6 0.000401482 0.000276190 0.000302439 8 1 -0.000469175 0.000024516 -0.000109800 9 6 0.000403095 -0.000264893 -0.000303159 10 1 -0.000468716 -0.000029096 0.000108953 11 6 -0.000209409 0.000498710 -0.000100676 12 1 0.000152330 -0.000378708 0.000095496 13 6 -0.000198611 -0.000506153 0.000097994 14 1 0.000145894 0.000381360 -0.000093960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862295 RMS 0.000335052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527856 RMS 0.000191794 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= -9.96D-05 DEPred=-9.26D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 9.0689D-01 8.0386D-01 Trust test= 1.08D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01456 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09745 0.12027 Eigenvalues --- 0.15949 0.15964 0.15997 0.17853 0.20517 Eigenvalues --- 0.21004 0.21999 0.27905 0.30981 0.31601 Eigenvalues --- 0.32387 0.32878 0.32914 0.35088 0.35136 Eigenvalues --- 0.35173 0.35183 0.35461 0.37406 0.53661 Eigenvalues --- 0.55672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.70992157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19702 -0.49300 0.29598 Iteration 1 RMS(Cart)= 0.00253122 RMS(Int)= 0.00004308 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R2 2.07119 0.00026 0.00048 0.00000 0.00048 2.07167 R3 2.91048 -0.00015 0.00060 -0.00131 -0.00067 2.90981 R4 2.85820 -0.00025 -0.00082 0.00044 -0.00036 2.85784 R5 2.07117 0.00026 0.00050 -0.00001 0.00049 2.07166 R6 2.08379 0.00052 0.00093 0.00043 0.00136 2.08515 R7 2.85821 -0.00026 -0.00083 0.00044 -0.00037 2.85785 R8 2.05586 -0.00001 0.00011 -0.00014 -0.00003 2.05583 R9 2.53903 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R10 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R11 2.53902 -0.00007 -0.00005 -0.00014 -0.00021 2.53881 R12 2.05564 -0.00003 -0.00007 0.00001 -0.00006 2.05557 R13 2.77162 0.00007 0.00044 -0.00012 0.00028 2.77189 R14 2.05566 -0.00003 -0.00008 0.00001 -0.00008 2.05558 A1 1.84929 0.00002 -0.00018 0.00015 0.00000 1.84930 A2 1.91386 -0.00018 -0.00013 -0.00204 -0.00219 1.91167 A3 1.89091 0.00009 0.00006 0.00107 0.00111 1.89202 A4 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A5 1.93550 -0.00006 -0.00058 0.00047 -0.00017 1.93533 A6 1.95407 0.00005 -0.00005 -0.00013 0.00000 1.95407 A7 1.91702 0.00008 0.00082 0.00045 0.00120 1.91822 A8 1.91387 -0.00018 -0.00013 -0.00205 -0.00220 1.91167 A9 1.95407 0.00005 -0.00006 -0.00013 0.00000 1.95407 A10 1.84929 0.00002 -0.00017 0.00015 0.00001 1.84930 A11 1.93553 -0.00006 -0.00059 0.00045 -0.00020 1.93534 A12 1.89086 0.00009 0.00007 0.00111 0.00115 1.89202 A13 2.07450 -0.00046 -0.00139 -0.00105 -0.00248 2.07202 A14 2.10187 0.00002 -0.00027 0.00034 0.00016 2.10203 A15 2.10426 0.00045 0.00174 0.00101 0.00270 2.10697 A16 2.07449 -0.00046 -0.00138 -0.00105 -0.00247 2.07201 A17 2.10189 0.00001 -0.00028 0.00034 0.00014 2.10203 A18 2.10426 0.00045 0.00174 0.00102 0.00270 2.10697 A19 2.10310 0.00043 0.00101 0.00160 0.00259 2.10569 A20 2.10751 -0.00004 -0.00013 -0.00016 -0.00026 2.10725 A21 2.07235 -0.00039 -0.00092 -0.00133 -0.00226 2.07008 A22 2.10754 -0.00004 -0.00014 -0.00018 -0.00028 2.10725 A23 2.10309 0.00043 0.00101 0.00160 0.00260 2.10569 A24 2.07233 -0.00038 -0.00092 -0.00132 -0.00225 2.07008 D1 -0.79034 0.00004 0.00001 -0.00090 -0.00089 -0.79123 D2 -2.81584 0.00007 -0.00018 -0.00016 -0.00031 -2.81615 D3 1.36802 0.00005 -0.00019 -0.00009 -0.00028 1.36774 D4 1.23516 0.00000 0.00019 -0.00164 -0.00146 1.23370 D5 -0.79034 0.00004 0.00001 -0.00090 -0.00089 -0.79123 D6 -2.88967 0.00002 0.00000 -0.00082 -0.00085 -2.89052 D7 -2.88972 0.00002 0.00000 -0.00079 -0.00081 -2.89052 D8 1.36797 0.00005 -0.00018 -0.00005 -0.00023 1.36774 D9 -0.73136 0.00003 -0.00019 0.00002 -0.00019 -0.73155 D10 1.47503 0.00017 0.00041 0.00726 0.00766 1.48269 D11 -1.59033 0.00008 -0.00084 0.00259 0.00174 -1.58859 D12 -0.54756 0.00012 0.00088 0.00619 0.00709 -0.54046 D13 2.67026 0.00004 -0.00037 0.00152 0.00118 2.67145 D14 -2.69545 0.00003 0.00030 0.00535 0.00566 -2.68979 D15 0.52237 -0.00006 -0.00095 0.00068 -0.00025 0.52212 D16 -2.69545 0.00003 0.00032 0.00533 0.00566 -2.68979 D17 0.52239 -0.00006 -0.00097 0.00071 -0.00024 0.52214 D18 -0.54753 0.00012 0.00090 0.00614 0.00707 -0.54046 D19 2.67031 0.00004 -0.00040 0.00153 0.00116 2.67147 D20 1.47504 0.00017 0.00043 0.00722 0.00764 1.48269 D21 -1.59030 0.00008 -0.00086 0.00261 0.00174 -1.58856 D22 -0.03668 0.00003 0.00264 -0.00151 0.00112 -0.03555 D23 3.08167 0.00006 0.00051 0.00397 0.00447 3.08614 D24 -3.10071 -0.00001 0.00143 -0.00611 -0.00467 -3.10539 D25 0.01763 0.00002 -0.00070 -0.00064 -0.00132 0.01631 D26 3.08167 0.00006 0.00046 0.00404 0.00450 3.08617 D27 -0.03666 0.00003 0.00261 -0.00147 0.00113 -0.03553 D28 0.01762 0.00002 -0.00069 -0.00062 -0.00130 0.01631 D29 -3.10072 -0.00001 0.00145 -0.00613 -0.00467 -3.10539 D30 -0.23475 -0.00002 -0.00363 0.00209 -0.00157 -0.23633 D31 2.92968 -0.00006 -0.00159 -0.00333 -0.00492 2.92476 D32 2.92969 -0.00006 -0.00157 -0.00336 -0.00494 2.92476 D33 -0.18905 -0.00010 0.00048 -0.00878 -0.00828 -0.19734 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.007174 0.001800 NO RMS Displacement 0.002533 0.001200 NO Predicted change in Energy=-7.184020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755883 1.396628 -0.039036 2 1 0 -3.924363 1.451421 -1.128131 3 1 0 -4.597157 1.926270 0.423098 4 6 0 -3.754666 -0.076801 0.408183 5 1 0 -4.595019 -0.607849 -0.054007 6 1 0 -3.923130 -0.131876 1.497271 7 6 0 -2.444284 -0.762572 0.092446 8 1 0 -2.439384 -1.841373 -0.047852 9 6 0 -2.446676 2.084590 0.276799 10 1 0 -2.443600 3.163399 0.417099 11 6 0 -1.299388 1.385986 0.301692 12 1 0 -0.349485 1.885919 0.477704 13 6 0 -1.298167 -0.062046 0.067665 14 1 0 -0.347407 -0.560389 -0.108249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103411 0.000000 3 H 1.096281 1.756260 0.000000 4 C 1.539804 2.173596 2.173087 0.000000 5 H 2.173085 2.417460 2.578642 1.096278 0.000000 6 H 2.173599 3.065871 2.417463 1.103415 1.756259 7 C 2.529767 2.929540 3.460356 1.512307 2.161261 8 H 3.495411 3.770233 4.367255 2.247588 2.483623 9 C 1.512305 2.135015 2.161259 2.529764 3.460352 10 H 2.247583 2.740669 2.483613 3.495407 4.367248 11 C 2.480035 2.989844 3.343939 2.859978 3.868215 12 H 3.479939 3.943000 4.248215 3.930949 4.952389 13 C 2.859979 3.258438 3.868213 2.480032 3.343941 14 H 3.930955 4.228729 4.952391 3.479939 4.248224 6 7 8 9 10 6 H 0.000000 7 C 2.135016 0.000000 8 H 2.740672 1.087897 0.000000 9 C 2.929537 2.853125 3.939370 0.000000 10 H 3.770228 3.939372 5.026325 1.087899 0.000000 11 C 3.258425 2.443537 3.440585 1.343479 2.117011 12 H 4.228706 3.398693 4.305415 2.116139 2.453762 13 C 2.989829 1.343479 2.117009 2.443533 3.440584 14 H 3.942982 2.116140 2.453760 3.398691 4.305416 11 12 13 14 11 C 0.000000 12 H 1.087763 0.000000 13 C 1.466822 2.205152 0.000000 14 H 2.205152 2.515505 1.087766 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 1.195898 0.732172 0.237910 2 1 0 1.364381 0.765884 1.327861 3 1 0 2.036732 1.271383 -0.213847 4 6 0 1.195836 -0.732269 -0.237913 5 1 0 2.036632 -1.271546 0.213827 6 1 0 1.364298 -0.765995 -1.327871 7 6 0 -0.113986 -1.425103 0.064447 8 1 0 -0.118021 -2.506435 0.183714 9 6 0 -0.113869 1.425110 -0.064435 10 1 0 -0.117810 2.506444 -0.183704 11 6 0 -1.260601 0.726209 -0.102895 12 1 0 -2.210910 1.228717 -0.269115 13 6 0 -1.260660 -0.726105 0.102893 14 1 0 -2.211015 -1.228537 0.269096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545968 5.0394539 2.6722115 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 218.5391881143 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000001 0.000032 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418910098 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 0.000105321 -0.000005017 0.000040300 2 1 -0.000016085 0.000015348 -0.000134417 3 1 -0.000018133 0.000077451 0.000016938 4 6 0.000106891 0.000004740 -0.000037428 5 1 -0.000019625 -0.000078535 -0.000018096 6 1 -0.000015666 -0.000015009 0.000131765 7 6 0.000187820 0.000107441 0.000034873 8 1 -0.000149276 0.000002126 0.000011377 9 6 0.000188287 -0.000104161 -0.000032974 10 1 -0.000148838 -0.000003291 -0.000011685 11 6 -0.000164001 0.000289465 0.000132794 12 1 0.000052918 -0.000110230 0.000009559 13 6 -0.000160684 -0.000291527 -0.000133043 14 1 0.000051071 0.000111200 -0.000009964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291527 RMS 0.000109389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151832 RMS 0.000064230 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= 2.40D-02 DXNew= 1.3519D+00 7.2017D-02 Trust test= 1.63D+00 RLast= 2.40D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00227 0.01278 0.01330 0.01633 0.01980 Eigenvalues --- 0.02214 0.02345 0.03810 0.04207 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09682 0.12029 Eigenvalues --- 0.12766 0.15956 0.15981 0.15998 0.20519 Eigenvalues --- 0.20956 0.21999 0.28085 0.30980 0.31633 Eigenvalues --- 0.32384 0.32409 0.32880 0.33341 0.35129 Eigenvalues --- 0.35146 0.35175 0.35213 0.37303 0.53659 Eigenvalues --- 0.56021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.25665918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13307 0.02189 -0.33388 0.17892 Iteration 1 RMS(Cart)= 0.00225220 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R2 2.07167 0.00006 0.00036 -0.00019 0.00017 2.07185 R3 2.90981 0.00005 0.00008 -0.00020 -0.00010 2.90971 R4 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R5 2.07166 0.00006 0.00038 -0.00020 0.00018 2.07185 R6 2.08515 0.00013 0.00076 -0.00022 0.00054 2.08569 R7 2.85785 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R8 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R9 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R10 2.05583 -0.00001 0.00003 -0.00007 -0.00004 2.05579 R11 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R12 2.05557 0.00000 -0.00005 0.00004 -0.00001 2.05557 R13 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R14 2.05558 0.00000 -0.00006 0.00004 -0.00001 2.05557 A1 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A2 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A4 1.91822 0.00003 0.00074 -0.00018 0.00053 1.91875 A5 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93495 A6 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A7 1.91822 0.00004 0.00074 -0.00018 0.00053 1.91875 A8 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A9 1.95407 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A10 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A11 1.93534 -0.00005 -0.00015 -0.00022 -0.00039 1.93494 A12 1.89202 0.00001 0.00017 0.00029 0.00045 1.89246 A13 2.07202 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A14 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10166 A15 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A16 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A17 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A18 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A19 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A20 2.10725 -0.00001 -0.00018 -0.00014 -0.00031 2.10693 A21 2.07008 -0.00012 -0.00069 -0.00027 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00019 -0.00014 -0.00032 2.10693 A23 2.10569 0.00013 0.00085 0.00041 0.00126 2.10695 A24 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 D1 -0.79123 0.00001 -0.00275 -0.00024 -0.00300 -0.79422 D2 -2.81615 -0.00001 -0.00305 -0.00043 -0.00347 -2.81962 D3 1.36774 -0.00003 -0.00270 -0.00091 -0.00360 1.36414 D4 1.23370 0.00003 -0.00246 -0.00006 -0.00252 1.23117 D5 -0.79123 0.00001 -0.00275 -0.00024 -0.00300 -0.79422 D6 -2.89052 -0.00001 -0.00240 -0.00072 -0.00313 -2.89365 D7 -2.89052 -0.00001 -0.00239 -0.00072 -0.00313 -2.89365 D8 1.36774 -0.00003 -0.00269 -0.00091 -0.00360 1.36414 D9 -0.73155 -0.00005 -0.00234 -0.00139 -0.00374 -0.73529 D10 1.48269 0.00000 0.00315 0.00046 0.00360 1.48629 D11 -1.58859 -0.00001 0.00164 0.00039 0.00202 -1.58657 D12 -0.54046 0.00003 0.00297 0.00043 0.00342 -0.53705 D13 2.67145 0.00002 0.00146 0.00036 0.00184 2.67328 D14 -2.68979 0.00002 0.00243 0.00108 0.00351 -2.68628 D15 0.52212 0.00001 0.00092 0.00101 0.00193 0.52405 D16 -2.68979 0.00002 0.00244 0.00107 0.00352 -2.68627 D17 0.52214 0.00001 0.00090 0.00100 0.00191 0.52406 D18 -0.54046 0.00003 0.00298 0.00042 0.00342 -0.53704 D19 2.67147 0.00002 0.00144 0.00035 0.00181 2.67328 D20 1.48269 0.00000 0.00316 0.00045 0.00361 1.48630 D21 -1.58856 -0.00001 0.00162 0.00038 0.00200 -1.58656 D22 -0.03555 0.00003 0.00171 0.00005 0.00176 -0.03380 D23 3.08614 0.00000 0.00082 0.00027 0.00109 3.08723 D24 -3.10539 0.00003 0.00022 0.00000 0.00022 -3.10517 D25 0.01631 0.00000 -0.00067 0.00021 -0.00045 0.01586 D26 3.08617 0.00000 0.00080 0.00027 0.00106 3.08723 D27 -0.03553 0.00003 0.00170 0.00005 0.00174 -0.03379 D28 0.01631 0.00000 -0.00066 0.00021 -0.00045 0.01586 D29 -3.10539 0.00003 0.00024 -0.00001 0.00023 -3.10516 D30 -0.23633 -0.00007 -0.00320 -0.00063 -0.00384 -0.24016 D31 2.92476 -0.00004 -0.00236 -0.00085 -0.00321 2.92156 D32 2.92476 -0.00004 -0.00234 -0.00085 -0.00320 2.92156 D33 -0.19734 -0.00001 -0.00150 -0.00107 -0.00257 -0.19990 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.002253 0.001200 NO Predicted change in Energy=-1.717386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755394 1.396210 -0.040312 2 1 0 -3.922128 1.449076 -1.130065 3 1 0 -4.597335 1.926880 0.419643 4 6 0 -3.754179 -0.076383 0.409464 5 1 0 -4.595191 -0.608465 -0.050561 6 1 0 -3.920914 -0.129526 1.499203 7 6 0 -2.444479 -0.762469 0.092201 8 1 0 -2.441394 -1.841065 -0.049589 9 6 0 -2.446872 2.084488 0.277060 10 1 0 -2.445606 3.163088 0.418844 11 6 0 -1.299739 1.385909 0.302978 12 1 0 -0.349465 1.884430 0.480956 13 6 0 -1.298516 -0.061969 0.066380 14 1 0 -0.347394 -0.558898 -0.111519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103701 0.000000 3 H 1.096373 1.756644 0.000000 4 C 1.539750 2.173795 2.173495 0.000000 5 H 2.173496 2.419054 2.578579 1.096374 0.000000 6 H 2.173793 3.066763 2.419050 1.103700 1.756644 7 C 2.529022 2.927168 3.460434 1.512178 2.160940 8 H 3.493799 3.766302 4.366425 2.246828 2.481561 9 C 1.512178 2.135446 2.160940 2.529021 3.460434 10 H 2.246827 2.741728 2.481562 3.493799 4.366425 11 C 2.479556 2.989067 3.343711 2.859006 3.868142 12 H 3.480005 3.943202 4.248524 3.929628 4.952093 13 C 2.859007 3.255469 3.868142 2.479556 3.343711 14 H 3.929629 4.224703 4.952093 3.480004 4.248524 6 7 8 9 10 6 H 0.000000 7 C 2.135446 0.000000 8 H 2.741733 1.087880 0.000000 9 C 2.927165 2.852953 3.939124 0.000000 10 H 3.766301 3.939124 5.026032 1.087880 0.000000 11 C 3.255466 2.443437 3.441081 1.343354 2.117735 12 H 4.224701 3.397983 4.305457 2.116769 2.456141 13 C 2.989066 1.343353 2.117735 2.443438 3.441081 14 H 3.943201 2.116769 2.456140 3.397983 4.305457 11 12 13 14 11 C 0.000000 12 H 1.087759 0.000000 13 C 1.467082 2.204777 0.000000 14 H 2.204777 2.514137 1.087759 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 1.195377 0.731687 0.239410 2 1 0 1.362112 0.763122 1.329992 3 1 0 2.036861 1.272048 -0.209978 4 6 0 1.195356 -0.731720 -0.239411 5 1 0 2.036826 -1.272104 0.209977 6 1 0 1.362090 -0.763157 -1.329992 7 6 0 -0.113765 -1.425028 0.064251 8 1 0 -0.115955 -2.506219 0.184675 9 6 0 -0.113725 1.425031 -0.064250 10 1 0 -0.115886 2.506223 -0.184669 11 6 0 -1.260283 0.726155 -0.103954 12 1 0 -2.210975 1.227316 -0.272011 13 6 0 -1.260304 -0.726121 0.103953 14 1 0 -2.211009 -1.227256 0.272012 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548312 5.0408587 2.6736281 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 218.5574814627 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 0.000000 -0.000014 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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 -0.000044810 -0.000043802 -0.000053701 2 1 0.000010340 -0.000001199 0.000034113 3 1 0.000006969 0.000006477 -0.000005890 4 6 -0.000044942 0.000043638 0.000053005 5 1 0.000007046 -0.000006324 0.000006032 6 1 0.000010338 0.000000990 -0.000033699 7 6 0.000053424 -0.000003686 -0.000023698 8 1 -0.000000077 -0.000007426 0.000005854 9 6 0.000053518 0.000003668 0.000023633 10 1 0.000000013 0.000007522 -0.000005670 11 6 -0.000029921 0.000092159 0.000010031 12 1 0.000003962 -0.000007475 0.000002017 13 6 -0.000030048 -0.000091955 -0.000009943 14 1 0.000004188 0.000007411 -0.000002084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092159 RMS 0.000031793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070810 RMS 0.000014004 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= -1.71D-06 DEPred=-1.72D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3519D+00 4.8157D-02 Trust test= 9.95D-01 RLast= 1.61D-02 DXMaxT set to 8.04D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01335 0.01634 0.01975 Eigenvalues --- 0.02230 0.02346 0.03814 0.04227 0.05462 Eigenvalues --- 0.05997 0.09006 0.09324 0.09584 0.12025 Eigenvalues --- 0.12288 0.15958 0.15989 0.15998 0.20508 Eigenvalues --- 0.20942 0.21999 0.28068 0.30978 0.31665 Eigenvalues --- 0.32387 0.32879 0.32974 0.33238 0.35128 Eigenvalues --- 0.35145 0.35175 0.35214 0.38164 0.53655 Eigenvalues --- 0.55707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.66950767D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25205 -0.28314 0.01613 0.05021 -0.03524 Iteration 1 RMS(Cart)= 0.00077354 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R2 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R3 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R4 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R5 2.07185 0.00000 -0.00003 0.00002 -0.00001 2.07184 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.85760 0.00004 0.00005 0.00009 0.00014 2.85774 R8 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R9 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R10 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R11 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R12 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R13 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A4 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A5 1.93495 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A7 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A10 1.84942 0.00000 0.00010 0.00000 0.00010 1.84952 A11 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A12 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A13 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A14 2.10166 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.07104 0.00000 0.00008 0.00002 0.00010 2.07114 A17 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A20 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10695 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 -0.79422 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D2 -2.81962 0.00000 -0.00153 -0.00027 -0.00181 -2.82143 D3 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D4 1.23117 0.00000 -0.00118 -0.00023 -0.00140 1.22977 D5 -0.79422 0.00000 -0.00135 -0.00025 -0.00160 -0.79583 D6 -2.89365 0.00000 -0.00130 -0.00017 -0.00147 -2.89512 D7 -2.89365 0.00000 -0.00131 -0.00017 -0.00147 -2.89512 D8 1.36414 -0.00001 -0.00148 -0.00019 -0.00167 1.36247 D9 -0.73529 -0.00001 -0.00143 -0.00011 -0.00154 -0.73682 D10 1.48629 0.00000 0.00107 0.00005 0.00112 1.48741 D11 -1.58657 0.00000 0.00101 0.00019 0.00120 -1.58536 D12 -0.53705 0.00000 0.00089 0.00009 0.00097 -0.53608 D13 2.67328 0.00001 0.00083 0.00023 0.00105 2.67433 D14 -2.68628 0.00000 0.00103 -0.00007 0.00096 -2.68532 D15 0.52405 0.00000 0.00097 0.00007 0.00104 0.52509 D16 -2.68627 0.00000 0.00103 -0.00007 0.00095 -2.68532 D17 0.52406 0.00000 0.00097 0.00007 0.00104 0.52509 D18 -0.53704 0.00000 0.00089 0.00008 0.00097 -0.53607 D19 2.67328 0.00001 0.00083 0.00023 0.00105 2.67434 D20 1.48630 0.00000 0.00107 0.00005 0.00112 1.48742 D21 -1.58656 0.00000 0.00101 0.00020 0.00120 -1.58536 D22 -0.03380 0.00000 0.00009 -0.00005 0.00004 -0.03376 D23 3.08723 0.00000 0.00006 0.00000 0.00006 3.08729 D24 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10505 D25 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D26 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D27 -0.03379 0.00000 0.00008 -0.00005 0.00004 -0.03376 D28 0.01586 0.00000 -0.00001 0.00015 0.00014 0.01601 D29 -3.10516 0.00001 0.00002 0.00010 0.00012 -3.10504 D30 -0.24016 0.00000 -0.00067 0.00005 -0.00062 -0.24079 D31 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D32 2.92156 0.00000 -0.00064 -0.00001 -0.00065 2.92091 D33 -0.19990 0.00000 -0.00061 -0.00007 -0.00068 -0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.121178D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755346 1.396039 -0.040729 2 1 0 -3.921144 1.448203 -1.130606 3 1 0 -4.597654 1.926948 0.418272 4 6 0 -3.754132 -0.076212 0.409880 5 1 0 -4.595510 -0.608533 -0.049190 6 1 0 -3.919932 -0.128653 1.499743 7 6 0 -2.444614 -0.762466 0.091877 8 1 0 -2.441670 -1.841018 -0.050299 9 6 0 -2.447006 2.084485 0.277382 10 1 0 -2.445881 3.163041 0.419557 11 6 0 -1.299891 1.385910 0.303333 12 1 0 -0.349615 1.884234 0.481862 13 6 0 -1.298668 -0.061970 0.066024 14 1 0 -0.347544 -0.558701 -0.112425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173668 2.173534 0.000000 5 H 2.173535 2.419585 2.578214 1.096371 0.000000 6 H 2.173667 3.066791 2.419583 1.103649 1.756669 7 C 2.528783 2.926032 3.460500 1.512252 2.161007 8 H 3.493476 3.764954 4.366394 2.246967 2.481542 9 C 1.512252 2.135502 2.161007 2.528783 3.460501 10 H 2.246967 2.742276 2.481542 3.493476 4.366394 11 C 2.479464 2.988483 3.343826 2.858750 3.868228 12 H 3.480006 3.942841 4.248729 3.929283 4.952124 13 C 2.858751 3.254217 3.868227 2.479464 3.343827 14 H 3.929283 4.223148 4.952123 3.480005 4.248729 6 7 8 9 10 6 H 0.000000 7 C 2.135502 0.000000 8 H 2.742277 1.087887 0.000000 9 C 2.926031 2.852989 3.939160 0.000000 10 H 3.764954 3.939160 5.026072 1.087887 0.000000 11 C 3.254215 2.443486 3.441189 1.343337 2.117781 12 H 4.223145 3.397959 4.305507 2.116828 2.456331 13 C 2.988482 1.343337 2.117781 2.443486 3.441189 14 H 3.942840 2.116828 2.456331 3.397959 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.467200 2.204843 0.000000 14 H 2.204843 2.514183 1.087760 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 1.195267 0.731478 0.239953 2 1 0 1.361067 0.762015 1.330650 3 1 0 2.037112 1.272146 -0.208380 4 6 0 1.195262 -0.731486 -0.239953 5 1 0 2.037104 -1.272161 0.208379 6 1 0 1.361060 -0.762023 -1.330650 7 6 0 -0.113670 -1.425043 0.064321 8 1 0 -0.115708 -2.506221 0.184941 9 6 0 -0.113660 1.425044 -0.064320 10 1 0 -0.115691 2.506222 -0.184938 11 6 0 -1.260193 0.726169 -0.104181 12 1 0 -2.210892 1.227163 -0.272704 13 6 0 -1.260199 -0.726160 0.104181 14 1 0 -2.210900 -1.227148 0.272703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411550 2.6739984 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 218.5609331344 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 0.000000 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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 -0.000018485 -0.000010568 -0.000007403 2 1 0.000001360 0.000001984 0.000004297 3 1 0.000005598 -0.000000633 -0.000001017 4 6 -0.000018548 0.000010577 0.000007207 5 1 0.000005618 0.000000725 0.000001048 6 1 0.000001364 -0.000002071 -0.000004209 7 6 0.000016803 -0.000000106 0.000000810 8 1 0.000001332 0.000000268 0.000003160 9 6 0.000016762 0.000000036 -0.000000729 10 1 0.000001326 -0.000000240 -0.000003127 11 6 -0.000007815 0.000016845 0.000001041 12 1 0.000001245 -0.000002025 -0.000001859 13 6 -0.000007869 -0.000016787 -0.000001022 14 1 0.000001308 0.000001995 0.000001804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018548 RMS 0.000007601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012531 RMS 0.000003258 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= -6.55D-08 DEPred=-5.12D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.20D-03 DXMaxT set to 8.04D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01635 0.01963 Eigenvalues --- 0.02260 0.02346 0.03815 0.04205 0.05462 Eigenvalues --- 0.06012 0.08893 0.09322 0.09412 0.12022 Eigenvalues --- 0.12091 0.15941 0.15958 0.15998 0.20503 Eigenvalues --- 0.20978 0.21999 0.28056 0.30977 0.31388 Eigenvalues --- 0.32330 0.32387 0.32880 0.33386 0.35045 Eigenvalues --- 0.35133 0.35162 0.35175 0.35460 0.53654 Eigenvalues --- 0.54562 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: 1.07572 -0.08832 0.00897 -0.00359 0.00722 Iteration 1 RMS(Cart)= 0.00021129 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R2 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R3 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R4 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R5 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R6 2.08559 0.00000 -0.00002 0.00000 -0.00002 2.08557 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 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R10 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R11 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A7 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A9 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A10 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A13 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A14 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A15 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A16 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A17 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A20 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D2 -2.82143 0.00000 0.00049 -0.00003 0.00046 -2.82096 D3 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D4 1.22977 0.00000 0.00041 0.00006 0.00046 1.23023 D5 -0.79583 0.00000 0.00045 0.00001 0.00046 -0.79536 D6 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D7 -2.89512 0.00000 0.00039 0.00004 0.00043 -2.89469 D8 1.36247 0.00000 0.00043 0.00000 0.00043 1.36290 D9 -0.73682 0.00000 0.00037 0.00002 0.00039 -0.73643 D10 1.48741 0.00000 -0.00037 0.00002 -0.00034 1.48707 D11 -1.58536 0.00000 -0.00033 -0.00002 -0.00034 -1.58571 D12 -0.53608 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D13 2.67433 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D14 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68559 D15 0.52509 0.00000 -0.00025 -0.00001 -0.00027 0.52483 D16 -2.68532 0.00000 -0.00029 0.00003 -0.00027 -2.68558 D17 0.52509 0.00000 -0.00025 -0.00002 -0.00027 0.52483 D18 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D19 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D20 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D21 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58570 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D24 -3.10505 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D26 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D27 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D28 0.01601 0.00000 0.00004 -0.00003 0.00000 0.01601 D29 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00014 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.751435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1036 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,13) 1.3433 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3433 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4672 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9696 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9451 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.8645 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.4323 -DE/DX = 0.0 ! ! A13 A(4,7,8) 118.6676 -DE/DX = 0.0 ! ! A14 A(4,7,13) 120.4049 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.8079 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.6676 -DE/DX = 0.0 ! ! A17 A(1,9,11) 120.405 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.7261 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5487 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7151 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.7261 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5487 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.5976 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -161.6558 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 78.0637 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.4606 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.5976 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -165.8781 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -165.8781 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 78.0637 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -42.2169 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 85.2225 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -90.8345 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -30.7149 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 153.2281 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -153.8575 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 30.0855 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -153.8574 -DE/DX = 0.0 ! ! D17 D(1,4,7,13) 30.0857 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -30.7148 -DE/DX = 0.0 ! ! D19 D(5,4,7,13) 153.2283 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 85.2227 -DE/DX = 0.0 ! ! D21 D(6,4,7,13) -90.8343 -DE/DX = 0.0 ! ! D22 D(4,7,13,11) -1.9342 -DE/DX = 0.0 ! ! D23 D(4,7,13,14) 176.8887 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.906 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.917 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.8888 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -1.9341 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.917 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.9059 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.7962 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3557 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3557 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.755346 1.396039 -0.040729 2 1 0 -3.921144 1.448203 -1.130606 3 1 0 -4.597654 1.926948 0.418272 4 6 0 -3.754132 -0.076212 0.409880 5 1 0 -4.595510 -0.608533 -0.049190 6 1 0 -3.919932 -0.128653 1.499743 7 6 0 -2.444614 -0.762466 0.091877 8 1 0 -2.441670 -1.841018 -0.050299 9 6 0 -2.447006 2.084485 0.277382 10 1 0 -2.445881 3.163041 0.419557 11 6 0 -1.299891 1.385910 0.303333 12 1 0 -0.349615 1.884234 0.481862 13 6 0 -1.298668 -0.061970 0.066024 14 1 0 -0.347544 -0.558701 -0.112425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173668 2.173534 0.000000 5 H 2.173535 2.419585 2.578214 1.096371 0.000000 6 H 2.173667 3.066791 2.419583 1.103649 1.756669 7 C 2.528783 2.926032 3.460500 1.512252 2.161007 8 H 3.493476 3.764954 4.366394 2.246967 2.481542 9 C 1.512252 2.135502 2.161007 2.528783 3.460501 10 H 2.246967 2.742276 2.481542 3.493476 4.366394 11 C 2.479464 2.988483 3.343826 2.858750 3.868228 12 H 3.480006 3.942841 4.248729 3.929283 4.952124 13 C 2.858751 3.254217 3.868227 2.479464 3.343827 14 H 3.929283 4.223148 4.952123 3.480005 4.248729 6 7 8 9 10 6 H 0.000000 7 C 2.135502 0.000000 8 H 2.742277 1.087887 0.000000 9 C 2.926031 2.852989 3.939160 0.000000 10 H 3.764954 3.939160 5.026072 1.087887 0.000000 11 C 3.254215 2.443486 3.441189 1.343337 2.117781 12 H 4.223145 3.397959 4.305507 2.116828 2.456331 13 C 2.988482 1.343337 2.117781 2.443486 3.441189 14 H 3.942840 2.116828 2.456331 3.397959 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.467200 2.204843 0.000000 14 H 2.204843 2.514183 1.087760 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 1.195267 0.731478 0.239953 2 1 0 1.361067 0.762015 1.330650 3 1 0 2.037112 1.272146 -0.208380 4 6 0 1.195262 -0.731486 -0.239953 5 1 0 2.037104 -1.272161 0.208379 6 1 0 1.361060 -0.762023 -1.330650 7 6 0 -0.113670 -1.425043 0.064321 8 1 0 -0.115708 -2.506221 0.184941 9 6 0 -0.113660 1.425044 -0.064320 10 1 0 -0.115691 2.506222 -0.184938 11 6 0 -1.260193 0.726169 -0.104181 12 1 0 -2.210892 1.227163 -0.272704 13 6 0 -1.260199 -0.726160 0.104181 14 1 0 -2.210900 -1.227148 0.272703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411550 2.6739984 ********************************************************************** 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 0.70177 -0.70180 -0.02288 0.02486 0.00257 2 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 3 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 4 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 5 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 6 3S -0.01091 0.01836 0.00281 -0.00301 -0.00067 7 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 8 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 9 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 10 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 11 4YY -0.00661 0.00607 0.00003 -0.00005 0.00001 12 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 13 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 14 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 15 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 16 2 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 17 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 18 3 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 19 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 20 4 C 1S 0.70170 0.70188 -0.02272 -0.02501 0.00257 21 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 22 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 23 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 24 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 25 3S -0.01091 -0.01836 0.00279 0.00303 -0.00067 26 3PX 0.00104 0.00116 -0.00163 -0.00117 0.00021 27 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 28 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 29 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 30 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 31 4ZZ -0.00634 -0.00616 0.00012 0.00021 -0.00004 32 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 33 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 34 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 35 5 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 36 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 37 6 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 38 2S 0.00211 0.00196 0.00014 0.00040 -0.00006 39 7 C 1S 0.02271 0.02480 0.69003 0.69643 -0.11409 40 2S 0.00084 0.00113 0.03432 0.03465 -0.00615 41 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 42 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 43 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 44 3S 0.00313 0.00423 -0.01046 -0.01076 0.00523 45 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 46 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 47 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 48 4XX -0.00050 -0.00047 -0.00636 -0.00649 0.00087 49 4YY -0.00030 -0.00034 -0.00644 -0.00650 0.00094 50 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 51 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 52 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 53 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 54 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 55 2S 0.00037 0.00020 0.00095 0.00110 0.00008 56 9 C 1S 0.02271 -0.02480 0.69460 -0.69186 -0.11409 57 2S 0.00084 -0.00113 0.03455 -0.03442 -0.00615 58 2PX -0.00013 0.00007 0.00008 -0.00010 0.00020 59 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 60 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 61 3S 0.00313 -0.00423 -0.01053 0.01069 0.00523 62 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 63 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 64 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 65 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 66 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 67 4ZZ -0.00041 0.00031 -0.00667 0.00663 0.00096 68 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 69 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 70 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 71 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 72 2S 0.00037 -0.00020 0.00096 -0.00109 0.00008 73 11 C 1S 0.00112 -0.00184 0.11407 -0.10113 0.69264 74 2S -0.00011 -0.00020 0.00518 -0.00468 0.03442 75 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 76 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 77 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 78 3S 0.00037 0.00226 0.00255 -0.00298 -0.00823 79 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 80 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 81 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 82 4XX 0.00000 -0.00005 -0.00124 0.00113 -0.00652 83 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 84 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 85 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 88 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 89 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 90 13 C 1S 0.00112 0.00184 0.11340 0.10188 0.69260 91 2S -0.00011 0.00020 0.00514 0.00472 0.03442 92 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 93 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 94 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 95 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 96 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 97 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 98 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 99 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 100 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 101 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 102 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 103 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 104 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 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 -0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 3 2PX -0.00004 -0.03693 0.02490 0.04252 0.01910 4 2PY 0.00000 -0.01987 -0.04045 -0.06396 0.09801 5 2PZ 0.00001 -0.01382 -0.01052 0.00032 0.04015 6 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 7 3PX -0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 -0.00474 -0.00567 -0.01380 0.03514 9 3PZ -0.00051 0.00131 -0.00140 -0.00217 0.01682 10 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 14 4XZ 0.00002 0.00126 -0.00145 -0.00135 -0.00163 15 4YZ 0.00004 0.00109 0.00195 0.00305 -0.00532 16 2 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 17 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 18 3 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 19 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 20 4 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 21 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 22 2PX 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0.01991 0.00104 0.01591 0.00000 0.00389 98 3PZ 0.00101 0.00800 -0.00059 0.00000 0.00039 99 4XX -0.00114 -0.00002 -0.00180 0.00000 -0.00182 100 4YY 0.00233 0.00028 0.00348 0.00000 0.00121 101 4ZZ -0.00053 0.00002 -0.00050 0.00000 -0.00041 102 4XY 0.00000 0.00000 0.00000 0.00024 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00031 0.00130 0.00005 0.00000 0.00004 105 14 H 1S -0.00051 -0.00001 -0.00422 0.00042 -0.00299 106 2S -0.00790 -0.00026 -0.01627 0.00060 -0.01160 81 82 83 84 85 81 3PZ 0.15738 82 4XX 0.00000 0.00132 83 4YY 0.00000 -0.00024 0.00129 84 4ZZ 0.00000 -0.00001 0.00008 0.00088 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00134 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00098 0.00399 -0.00096 -0.00072 0.00300 89 2S 0.00077 0.00420 -0.00167 -0.00070 0.00068 90 13 C 1S -0.00003 0.00000 -0.00019 0.00000 0.00000 91 2S 0.00046 -0.00041 0.00328 -0.00025 0.00000 92 2PX 0.00000 0.00000 0.00000 0.00000 0.00155 93 2PY 0.00101 -0.00114 0.00233 -0.00053 0.00000 94 2PZ 0.00800 -0.00002 0.00028 0.00002 0.00000 95 3S -0.00059 -0.00180 0.00348 -0.00050 0.00000 96 3PX 0.00000 0.00000 0.00000 0.00000 0.00024 97 3PY 0.00039 -0.00182 0.00121 -0.00041 0.00000 98 3PZ 0.00764 -0.00005 0.00019 -0.00007 0.00000 99 4XX -0.00005 0.00002 -0.00002 0.00000 0.00000 100 4YY 0.00019 -0.00002 -0.00002 -0.00006 0.00000 101 4ZZ -0.00007 0.00000 -0.00006 0.00001 0.00000 102 4XY 0.00000 0.00000 0.00000 0.00000 -0.00023 103 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 104 4YZ 0.00117 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00017 0.00000 0.00001 0.00000 0.00005 106 2S -0.00075 0.00017 -0.00025 0.00007 0.00030 86 87 88 89 90 86 4XZ 0.00045 87 4YZ 0.00000 0.00063 88 12 H 1S 0.00030 0.00006 0.21739 89 2S 0.00006 0.00001 0.11592 0.16574 90 13 C 1S 0.00000 -0.00001 0.00000 0.00016 2.05262 91 2S 0.00000 0.00013 -0.00014 -0.00232 -0.01389 92 2PX 0.00004 0.00000 -0.00012 -0.00216 0.00000 93 2PY 0.00000 0.00031 -0.00051 -0.00790 0.00000 94 2PZ 0.00000 0.00130 -0.00001 -0.00026 0.00000 95 3S 0.00000 0.00005 -0.00422 -0.01627 -0.02904 96 3PX 0.00000 0.00000 0.00042 0.00060 0.00000 97 3PY 0.00000 0.00004 -0.00299 -0.01160 0.00000 98 3PZ 0.00000 0.00117 -0.00017 -0.00075 0.00000 99 4XX 0.00000 0.00000 0.00000 0.00017 -0.00156 100 4YY 0.00000 0.00000 0.00001 -0.00025 -0.00135 101 4ZZ 0.00000 0.00000 0.00000 0.00007 -0.00092 102 4XY -0.00001 0.00000 0.00005 0.00030 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4YZ 0.00000 -0.00010 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00068 -0.00199 106 2S 0.00001 0.00000 -0.00068 -0.00373 -0.00119 91 92 93 94 95 91 2S 0.32805 92 2PX 0.00000 0.42456 93 2PY 0.00000 0.00000 0.40688 94 2PZ 0.00000 0.00000 0.00000 0.33770 95 3S 0.19853 0.00000 0.00000 0.00000 0.21736 96 3PX 0.00000 0.06209 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07711 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.12975 0.00000 99 4XX 0.00118 0.00000 0.00000 0.00000 0.00177 100 4YY -0.00242 0.00000 0.00000 0.00000 -0.00128 101 4ZZ -0.01093 0.00000 0.00000 0.00000 -0.00662 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03137 0.07576 0.02064 0.00234 0.04118 106 2S 0.01198 0.05029 0.01348 0.00147 0.03139 96 97 98 99 100 96 3PX 0.03994 97 3PY 0.00000 0.05167 98 3PZ 0.00000 0.00000 0.15737 99 4XX 0.00000 0.00000 0.00000 0.00132 100 4YY 0.00000 0.00000 0.00000 -0.00024 0.00129 101 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00008 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03200 0.00844 0.00098 0.00399 -0.00096 106 2S 0.02649 0.00792 0.00077 0.00420 -0.00167 101 102 103 104 105 101 4ZZ 0.00088 102 4XY 0.00000 0.00134 103 4XZ 0.00000 0.00000 0.00045 104 4YZ 0.00000 0.00000 0.00000 0.00063 105 14 H 1S -0.00072 0.00300 0.00030 0.00006 0.21739 106 2S -0.00070 0.00068 0.00006 0.00001 0.11592 106 106 2S 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 H 1S 0.52574 17 2S 0.32476 18 3 H 1S 0.53050 19 2S 0.32998 20 4 C 1S 1.99208 21 2S 0.68029 22 2PX 0.70624 23 2PY 0.69363 24 2PZ 0.71189 25 3S 0.59795 26 3PX 0.30105 27 3PY 0.25606 28 3PZ 0.33246 29 4XX 0.00163 30 4YY -0.00285 31 4ZZ 0.00724 32 4XY 0.01051 33 4XZ 0.00561 34 4YZ 0.00492 35 5 H 1S 0.53050 36 2S 0.32998 37 6 H 1S 0.52574 38 2S 0.32476 39 7 C 1S 1.99186 40 2S 0.70786 41 2PX 0.74277 42 2PY 0.73833 43 2PZ 0.56639 44 3S 0.53291 45 3PX 0.18346 46 3PY 0.23508 47 3PZ 0.41582 48 4XX 0.00014 49 4YY 0.01411 50 4ZZ -0.02353 51 4XY 0.00951 52 4XZ 0.00646 53 4YZ 0.00195 54 8 H 1S 0.53225 55 2S 0.34174 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56638 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99184 91 2S 0.70864 92 2PX 0.75978 93 2PY 0.73306 94 2PZ 0.57774 95 3S 0.50231 96 3PX 0.20188 97 3PY 0.20061 98 3PZ 0.43060 99 4XX 0.01005 100 4YY 0.00173 101 4ZZ -0.02346 102 4XY 0.01195 103 4XZ 0.00384 104 4YZ 0.00534 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.359874 0.364904 0.372943 -0.032908 -0.036899 2 H 0.359874 0.606490 -0.037742 -0.036899 -0.006978 0.006698 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.000081 -0.006978 4 C 0.372943 -0.036899 -0.032908 5.031065 0.364904 0.359874 5 H -0.032908 -0.006978 -0.000081 0.364904 0.599606 -0.037742 6 H -0.036899 0.006698 -0.006978 0.359874 -0.037742 0.606490 7 C -0.028050 0.001472 0.003799 0.371965 -0.029602 -0.041263 8 H 0.003777 0.000035 -0.000140 -0.051529 -0.004162 0.002542 9 C 0.371965 -0.041263 -0.029602 -0.028050 0.003799 0.001472 10 H -0.051529 0.002542 -0.004162 0.003777 -0.000140 0.000035 11 C -0.035436 -0.007369 0.003142 -0.027372 0.000777 0.003809 12 H 0.006482 -0.000178 -0.000148 -0.000093 0.000009 0.000007 13 C -0.027372 0.003809 0.000777 -0.035436 0.003142 -0.007369 14 H -0.000093 0.000007 0.000009 0.006482 -0.000148 -0.000178 7 8 9 10 11 12 1 C -0.028050 0.003777 0.371965 -0.051529 -0.035436 0.006482 2 H 0.001472 0.000035 -0.041263 0.002542 -0.007369 -0.000178 3 H 0.003799 -0.000140 -0.029602 -0.004162 0.003142 -0.000148 4 C 0.371965 -0.051529 -0.028050 0.003777 -0.027372 -0.000093 5 H -0.029602 -0.004162 0.003799 -0.000140 0.000777 0.000009 6 H -0.041263 0.002542 0.001472 0.000035 0.003809 0.000007 7 C 4.934231 0.361438 -0.039849 0.000278 -0.032211 0.005827 8 H 0.361438 0.600692 0.000278 0.000013 0.005068 -0.000167 9 C -0.039849 0.000278 4.934231 0.361438 0.665112 -0.050021 10 H 0.000278 0.000013 0.361438 0.600692 -0.035830 -0.008026 11 C -0.032211 0.005068 0.665112 -0.035830 4.826546 0.361585 12 H 0.005827 -0.000167 -0.050021 -0.008026 0.361585 0.614979 13 C 0.665112 -0.035830 -0.032211 0.005068 0.435981 -0.047882 14 H -0.050021 -0.008026 0.005827 -0.000167 -0.047882 -0.005102 13 14 1 C -0.027372 -0.000093 2 H 0.003809 0.000007 3 H 0.000777 0.000009 4 C -0.035436 0.006482 5 H 0.003142 -0.000148 6 H -0.007369 -0.000178 7 C 0.665112 -0.050021 8 H -0.035830 -0.008026 9 C -0.032211 0.005827 10 H 0.005068 -0.000167 11 C 0.435981 -0.047882 12 H -0.047882 -0.005102 13 C 4.826546 0.361585 14 H 0.361585 0.614979 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139525 4 C -0.298724 5 H 0.139524 6 H 0.149503 7 C -0.123125 8 H 0.126011 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122729 13 C -0.115919 14 H 0.122730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 4 C -0.009696 7 C 0.002886 9 C 0.002886 11 C 0.006810 13 C 0.006810 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= -305.8890 YYYY= -295.4450 ZZZZ= -60.8317 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= 2.185609331344D+02 E-N=-9.769113090278D+02 KE= 2.310703018788D+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 1.641256 35 V 0.269876 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 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 2.225639 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 2.229230 51 V 0.734608 2.176106 52 V 0.765701 2.541463 53 V 0.833980 2.578704 54 V 0.850222 2.671698 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 2.325893 68 V 1.345361 2.443750 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 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 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= 2.310703018788D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d)|C6H8|JH6215|15-Dec -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine pop=full gfprint||Title Card Required||0,1|C,-3.7553462931,1.39 60386058,-0.0407290716|H,-3.9211444693,1.4482026984,-1.1306057383|H,-4 .5976537893,1.9269481718,0.4182719942|C,-3.7541316093,-0.0762121011,0. 4098801471|H,-4.5955104659,-0.6085326887,-0.0491900941|H,-3.9199320534 ,-0.1286526256,1.4997430316|C,-2.44461395,-0.762465631,0.0918774678|H, -2.4416702119,-1.8410182986,-0.0502992823|C,-2.4470064657,2.0844851305 ,0.2773820343|H,-2.4458812965,3.1630413799,0.4195573047|C,-1.299890721 5,1.3859101637,0.3033333635|H,-0.3496153763,1.8842340192,0.4818621998| C,-1.2986678284,-0.0619701167,0.0660236372|H,-0.3475439895,-0.55870112 75,-0.1124249937||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|R MSD=2.603e-009|RMSF=7.601e-006|Dipole=-0.1485159,-0.0001242,-0.0000061 |Quadrupole=1.152242,0.8934995,-2.0457415,0.0002014,-0.0001649,0.35723 86|PG=C01 [X(C6H8)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 4 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:42:38 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7553462931,1.3960386058,-0.0407290716 H,0,-3.9211444693,1.4482026984,-1.1306057383 H,0,-4.5976537893,1.9269481718,0.4182719942 C,0,-3.7541316093,-0.0762121011,0.4098801471 H,0,-4.5955104659,-0.6085326887,-0.0491900941 H,0,-3.9199320534,-0.1286526256,1.4997430316 C,0,-2.44461395,-0.762465631,0.0918774678 H,0,-2.4416702119,-1.8410182986,-0.0502992823 C,0,-2.4470064657,2.0844851305,0.2773820343 H,0,-2.4458812965,3.1630413799,0.4195573047 C,0,-1.2998907215,1.3859101637,0.3033333635 H,0,-0.3496153763,1.8842340192,0.4818621998 C,0,-1.2986678284,-0.0619701167,0.0660236372 H,0,-0.3475439895,-0.5587011275,-0.1124249937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0964 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5397 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.3433 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3433 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4672 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9696 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.4323 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.9451 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 111.9048 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.9451 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.5317 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 111.9048 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9697 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.8645 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.4323 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 118.6676 calculate D2E/DX2 analytically ! ! A14 A(4,7,13) 120.4049 calculate D2E/DX2 analytically ! ! A15 A(8,7,13) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 118.6676 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 120.405 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 120.7261 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 120.7151 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(7,13,11) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(7,13,14) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -45.5976 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -161.6558 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 78.0637 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.4606 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -45.5976 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -165.8781 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) -165.8781 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) 78.0637 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) -42.2169 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 85.2225 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -90.8345 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) -30.7149 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) 153.2281 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -153.8575 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) 30.0855 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -153.8574 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,13) 30.0857 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -30.7148 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,13) 153.2283 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 85.2227 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,13) -90.8343 calculate D2E/DX2 analytically ! ! D22 D(4,7,13,11) -1.9342 calculate D2E/DX2 analytically ! ! D23 D(4,7,13,14) 176.8887 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,11) -177.906 calculate D2E/DX2 analytically ! ! D25 D(8,7,13,14) 0.917 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) 176.8888 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) -1.9341 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) 0.917 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -177.9059 calculate D2E/DX2 analytically ! ! D30 D(9,11,13,7) -13.7962 calculate D2E/DX2 analytically ! ! D31 D(9,11,13,14) 167.3557 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,7) 167.3557 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -11.4924 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 -3.755346 1.396039 -0.040729 2 1 0 -3.921144 1.448203 -1.130606 3 1 0 -4.597654 1.926948 0.418272 4 6 0 -3.754132 -0.076212 0.409880 5 1 0 -4.595510 -0.608533 -0.049190 6 1 0 -3.919932 -0.128653 1.499743 7 6 0 -2.444614 -0.762466 0.091877 8 1 0 -2.441670 -1.841018 -0.050299 9 6 0 -2.447006 2.084485 0.277382 10 1 0 -2.445881 3.163041 0.419557 11 6 0 -1.299891 1.385910 0.303333 12 1 0 -0.349615 1.884234 0.481862 13 6 0 -1.298668 -0.061970 0.066024 14 1 0 -0.347544 -0.558701 -0.112425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103649 0.000000 3 H 1.096371 1.756669 0.000000 4 C 1.539666 2.173668 2.173534 0.000000 5 H 2.173535 2.419585 2.578214 1.096371 0.000000 6 H 2.173667 3.066791 2.419583 1.103649 1.756669 7 C 2.528783 2.926032 3.460500 1.512252 2.161007 8 H 3.493476 3.764954 4.366394 2.246967 2.481542 9 C 1.512252 2.135502 2.161007 2.528783 3.460501 10 H 2.246967 2.742276 2.481542 3.493476 4.366394 11 C 2.479464 2.988483 3.343826 2.858750 3.868228 12 H 3.480006 3.942841 4.248729 3.929283 4.952124 13 C 2.858751 3.254217 3.868227 2.479464 3.343827 14 H 3.929283 4.223148 4.952123 3.480005 4.248729 6 7 8 9 10 6 H 0.000000 7 C 2.135502 0.000000 8 H 2.742277 1.087887 0.000000 9 C 2.926031 2.852989 3.939160 0.000000 10 H 3.764954 3.939160 5.026072 1.087887 0.000000 11 C 3.254215 2.443486 3.441189 1.343337 2.117781 12 H 4.223145 3.397959 4.305507 2.116828 2.456331 13 C 2.988482 1.343337 2.117781 2.443486 3.441189 14 H 3.942840 2.116828 2.456331 3.397959 4.305507 11 12 13 14 11 C 0.000000 12 H 1.087760 0.000000 13 C 1.467200 2.204843 0.000000 14 H 2.204843 2.514183 1.087760 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 1.195267 0.731478 0.239953 2 1 0 1.361067 0.762015 1.330650 3 1 0 2.037112 1.272146 -0.208380 4 6 0 1.195262 -0.731486 -0.239953 5 1 0 2.037104 -1.272161 0.208379 6 1 0 1.361060 -0.762023 -1.330650 7 6 0 -0.113670 -1.425043 0.064321 8 1 0 -0.115708 -2.506221 0.184941 9 6 0 -0.113660 1.425044 -0.064320 10 1 0 -0.115691 2.506222 -0.184938 11 6 0 -1.260193 0.726169 -0.104181 12 1 0 -2.210892 1.227163 -0.272704 13 6 0 -1.260199 -0.726160 0.104181 14 1 0 -2.210900 -1.227148 0.272703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547714 5.0411550 2.6739984 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.258727661971 1.382292365677 0.453445588389 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 2.258727661971 1.382292365677 0.453445588389 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 2.258727661971 1.382292365677 0.453445588389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.258727661971 1.382292365677 0.453445588389 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.572044672247 1.439999797397 2.514563416219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.572044672247 1.439999797397 2.514563416219 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 3.849584313538 2.404008363846 -0.393781988439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 3.849584313538 2.404008363846 -0.393781988439 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 2.258717588667 -1.382307861774 -0.453446339986 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 10 SP 3 bf 21 - 24 2.258717588667 -1.382307861774 -0.453446339986 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 11 SP 1 bf 25 - 28 2.258717588667 -1.382307861774 -0.453446339986 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 2.258717588667 -1.382307861774 -0.453446339986 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 3.849568157731 -2.404035936800 0.393778537990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 3.849568157731 -2.404035936800 0.393778537990 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.572031375244 -1.440014908082 -2.514564345101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.572031375244 -1.440014908082 -2.514564345101 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 -0.214804264298 -2.692941479397 0.121548624894 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 C7 Shell 18 SP 3 bf 40 - 43 -0.214804264298 -2.692941479397 0.121548624894 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 C7 Shell 19 SP 1 bf 44 - 47 -0.214804264298 -2.692941479397 0.121548624894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 -0.214804264298 -2.692941479397 0.121548624894 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -0.218655547125 -4.736071434040 0.349487109687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -0.218655547125 -4.736071434040 0.349487109687 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 -0.214785929865 2.692943067833 -0.121546858797 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 24 SP 3 bf 57 - 60 -0.214785929865 2.692943067833 -0.121546858797 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 25 SP 1 bf 61 - 64 -0.214785929865 2.692943067833 -0.121546858797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 -0.214785929865 2.692943067833 -0.121546858797 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.218623770179 4.736073314253 -0.349482219024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.218623770179 4.736073314253 -0.349482219024 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -2.381420528949 1.372260189992 -0.196873774472 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 C11 Shell 30 SP 3 bf 74 - 77 -2.381420528949 1.372260189992 -0.196873774472 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 C11 Shell 31 SP 1 bf 78 - 81 -2.381420528949 1.372260189992 -0.196873774472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -2.381420528949 1.372260189992 -0.196873774472 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -4.177979780066 2.319002692696 -0.515335030606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -4.177979780066 2.319002692696 -0.515335030606 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.381430120941 -1.372244229015 0.196872962636 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 C13 Shell 36 SP 3 bf 91 - 94 -2.381430120941 -1.372244229015 0.196872962636 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 C13 Shell 37 SP 1 bf 95 - 98 -2.381430120941 -1.372244229015 0.196872962636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.381430120941 -1.372244229015 0.196872962636 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.177995860900 -2.318974209169 0.515333303284 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 -4.177995860900 -2.318974209169 0.515333303284 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 218.5609331344 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\jh6215\Desktop\TS Lab\Exercise2\hexadinene_B3.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=17066918. 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. 19 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= 3.95D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 232 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 0.70176 -0.70181 -0.02286 0.02488 0.00257 2 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 3 2PX -0.00008 0.00004 0.00019 -0.00010 0.00006 4 2PY 0.00001 0.00005 0.00006 0.00013 -0.00001 5 2PZ 0.00004 0.00003 0.00000 -0.00012 -0.00002 6 3S -0.01091 0.01836 0.00281 -0.00302 -0.00067 7 3PX 0.00104 -0.00116 -0.00164 0.00116 0.00021 8 3PY -0.00112 -0.00207 0.00004 -0.00056 -0.00004 9 3PZ -0.00020 -0.00101 0.00014 0.00065 0.00015 10 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 11 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 12 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 13 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 14 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 15 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 16 2 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 17 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 18 3 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 19 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 20 4 C 1S 0.70171 0.70187 -0.02274 -0.02499 0.00257 21 2S 0.03531 0.03572 -0.00137 -0.00125 0.00008 22 2PX -0.00008 -0.00004 0.00019 0.00010 0.00006 23 2PY -0.00001 0.00005 -0.00006 0.00013 0.00001 24 2PZ -0.00004 0.00003 0.00000 -0.00012 0.00002 25 3S -0.01091 -0.01836 0.00280 0.00303 -0.00067 26 3PX 0.00104 0.00116 -0.00164 -0.00117 0.00021 27 3PY 0.00112 -0.00207 -0.00003 -0.00056 0.00004 28 3PZ 0.00020 -0.00101 -0.00015 0.00065 -0.00015 29 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 30 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 31 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 32 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 33 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 34 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 35 5 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 36 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 37 6 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 38 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 39 7 C 1S 0.02271 0.02480 0.69066 0.69580 -0.11409 40 2S 0.00084 0.00113 0.03436 0.03462 -0.00615 41 2PX -0.00013 -0.00007 0.00007 0.00010 0.00020 42 2PY -0.00013 0.00001 0.00011 0.00011 -0.00021 43 2PZ 0.00001 0.00003 -0.00002 -0.00005 0.00002 44 3S 0.00313 0.00423 -0.01047 -0.01075 0.00523 45 3PX 0.00192 0.00161 0.00001 -0.00002 -0.00117 46 3PY 0.00130 0.00170 -0.00187 -0.00163 0.00154 47 3PZ -0.00036 -0.00042 0.00038 0.00025 -0.00013 48 4XX -0.00050 -0.00047 -0.00636 -0.00648 0.00087 49 4YY -0.00030 -0.00034 -0.00645 -0.00649 0.00094 50 4ZZ -0.00041 -0.00031 -0.00663 -0.00667 0.00096 51 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 52 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 53 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 54 8 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 55 2S 0.00037 0.00020 0.00095 0.00110 0.00008 56 9 C 1S 0.02271 -0.02480 0.69398 -0.69249 -0.11409 57 2S 0.00084 -0.00113 0.03452 -0.03445 -0.00615 58 2PX -0.00013 0.00007 0.00007 -0.00010 0.00020 59 2PY 0.00013 0.00001 -0.00011 0.00010 0.00021 60 2PZ -0.00001 0.00003 0.00002 -0.00005 -0.00002 61 3S 0.00313 -0.00423 -0.01052 0.01070 0.00523 62 3PX 0.00192 -0.00161 0.00001 0.00002 -0.00117 63 3PY -0.00130 0.00170 0.00188 -0.00162 -0.00154 64 3PZ 0.00036 -0.00042 -0.00038 0.00025 0.00013 65 4XX -0.00050 0.00047 -0.00640 0.00645 0.00087 66 4YY -0.00030 0.00034 -0.00648 0.00646 0.00094 67 4ZZ -0.00041 0.00031 -0.00666 0.00664 0.00096 68 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 69 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 70 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 71 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 72 2S 0.00037 -0.00020 0.00095 -0.00109 0.00008 73 11 C 1S 0.00112 -0.00184 0.11398 -0.10123 0.69264 74 2S -0.00011 -0.00020 0.00517 -0.00469 0.03442 75 2PX -0.00011 -0.00001 -0.00022 0.00023 0.00009 76 2PY 0.00001 0.00005 -0.00003 0.00019 0.00008 77 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 78 3S 0.00037 0.00226 0.00255 -0.00299 -0.00823 79 3PX 0.00016 0.00101 0.00165 -0.00202 -0.00130 80 3PY 0.00034 -0.00138 0.00028 -0.00033 -0.00074 81 3PZ -0.00002 0.00014 0.00023 -0.00017 -0.00014 82 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 83 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 84 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 85 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 86 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 87 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 88 12 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 89 2S 0.00013 0.00033 0.00051 -0.00041 0.00116 90 13 C 1S 0.00112 0.00184 0.11350 0.10178 0.69259 91 2S -0.00011 0.00020 0.00515 0.00471 0.03442 92 2PX -0.00011 0.00001 -0.00022 -0.00023 0.00009 93 2PY -0.00001 0.00005 0.00003 0.00019 -0.00008 94 2PZ 0.00000 0.00005 0.00003 0.00000 0.00000 95 3S 0.00037 -0.00226 0.00253 0.00300 -0.00823 96 3PX 0.00016 -0.00101 0.00164 0.00203 -0.00130 97 3PY -0.00034 -0.00138 -0.00028 -0.00033 0.00074 98 3PZ 0.00002 0.00014 -0.00023 -0.00018 0.00014 99 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 100 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 101 4ZZ -0.00011 0.00004 -0.00123 -0.00107 -0.00677 102 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 103 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 104 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 106 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 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 -0.00186 -0.08894 -0.11096 0.06272 -0.10245 2 2S -0.00027 0.16567 0.21507 -0.12107 0.20646 3 2PX -0.00004 -0.03693 0.02490 0.04252 0.01910 4 2PY 0.00000 -0.01987 -0.04045 -0.06396 0.09801 5 2PZ 0.00001 -0.01382 -0.01052 0.00032 0.04015 6 3S 0.00313 0.13095 0.18364 -0.10490 0.20506 7 3PX -0.00096 -0.00843 0.01144 0.00690 0.00975 8 3PY -0.00038 -0.00474 -0.00567 -0.01380 0.03514 9 3PZ -0.00051 0.00131 -0.00140 -0.00217 0.01682 10 4XX -0.00009 0.00171 -0.00510 -0.00599 0.00011 11 4YY -0.00005 0.00109 0.00325 0.00634 -0.01019 12 4ZZ -0.00003 -0.00287 0.00019 0.00083 0.00339 13 4XY 0.00000 -0.00029 0.00218 0.00385 0.00312 14 4XZ 0.00002 0.00126 -0.00145 -0.00135 -0.00163 15 4YZ 0.00004 0.00109 0.00195 0.00305 -0.00532 16 2 H 1S -0.00009 0.04333 0.06717 -0.03748 0.09614 17 2S 0.00010 0.00153 0.01503 -0.00566 0.03500 18 3 H 1S -0.00007 0.04002 0.07234 -0.03993 0.09785 19 2S -0.00016 0.00579 0.01531 -0.00892 0.03809 20 4 C 1S 0.00186 -0.08894 -0.11096 -0.06272 0.10245 21 2S 0.00027 0.16567 0.21507 0.12107 -0.20646 22 2PX 0.00004 -0.03693 0.02490 -0.04252 -0.01910 23 2PY 0.00000 0.01987 0.04045 -0.06396 0.09801 24 2PZ 0.00001 0.01382 0.01052 0.00032 0.04015 25 3S -0.00313 0.13095 0.18364 0.10490 -0.20506 26 3PX 0.00096 -0.00843 0.01144 -0.00690 -0.00975 27 3PY -0.00038 0.00474 0.00567 -0.01380 0.03514 28 3PZ -0.00051 -0.00131 0.00140 -0.00217 0.01682 29 4XX 0.00009 0.00171 -0.00510 0.00599 -0.00011 30 4YY 0.00005 0.00109 0.00325 -0.00634 0.01019 31 4ZZ 0.00003 -0.00287 0.00019 -0.00083 -0.00339 32 4XY 0.00000 0.00029 -0.00218 0.00385 0.00312 33 4XZ 0.00002 -0.00126 0.00145 -0.00135 -0.00163 34 4YZ -0.00004 0.00109 0.00195 -0.00305 0.00532 35 5 H 1S 0.00007 0.04002 0.07234 0.03993 -0.09785 36 2S 0.00016 0.00579 0.01531 0.00892 -0.03809 37 6 H 1S 0.00009 0.04333 0.06717 0.03748 -0.09614 38 2S -0.00010 0.00153 0.01503 0.00566 -0.03500 39 7 C 1S -0.10186 -0.09271 0.01519 -0.12679 -0.01449 40 2S -0.00550 0.17663 -0.02993 0.24689 0.02807 41 2PX 0.00015 -0.01119 0.10978 -0.02206 -0.16967 42 2PY -0.00014 0.05461 -0.01063 0.02039 0.00572 43 2PZ -0.00001 -0.00629 -0.01062 -0.00578 0.03167 44 3S 0.00799 0.11312 -0.02380 0.19779 0.04087 45 3PX -0.00095 0.00119 0.01982 0.00003 -0.04194 46 3PY 0.00296 0.00356 -0.00227 -0.00034 0.00748 47 3PZ -0.00020 -0.00043 -0.00185 -0.00085 0.00809 48 4XX 0.00065 0.00303 0.00194 0.00255 -0.00213 49 4YY 0.00076 0.00222 -0.00019 0.00092 0.00025 50 4ZZ 0.00087 -0.00972 0.00191 -0.01192 -0.00209 51 4XY 0.00005 -0.00075 0.00968 -0.00131 -0.00816 52 4XZ 0.00003 -0.00183 -0.00154 -0.00233 0.00231 53 4YZ 0.00001 -0.00156 -0.00077 -0.00205 0.00182 54 8 H 1S 0.00006 0.03672 -0.00650 0.07585 0.00979 55 2S 0.00021 0.00377 -0.00150 0.01736 0.00454 56 9 C 1S 0.10185 -0.09271 0.01519 0.12679 0.01449 57 2S 0.00550 0.17663 -0.02993 -0.24689 -0.02807 58 2PX -0.00015 -0.01119 0.10978 0.02206 0.16967 59 2PY -0.00014 -0.05461 0.01063 0.02039 0.00572 60 2PZ -0.00001 0.00629 0.01062 -0.00578 0.03167 61 3S -0.00799 0.11312 -0.02379 -0.19779 -0.04087 62 3PX 0.00095 0.00119 0.01982 -0.00003 0.04194 63 3PY 0.00296 -0.00356 0.00227 -0.00034 0.00748 64 3PZ -0.00020 0.00043 0.00185 -0.00085 0.00809 65 4XX -0.00065 0.00303 0.00194 -0.00255 0.00213 66 4YY -0.00076 0.00222 -0.00019 -0.00092 -0.00025 67 4ZZ -0.00087 -0.00972 0.00191 0.01192 0.00209 68 4XY 0.00005 0.00075 -0.00968 -0.00131 -0.00816 69 4XZ 0.00003 0.00183 0.00154 -0.00233 0.00231 70 4YZ -0.00001 -0.00156 -0.00077 0.00205 -0.00182 71 10 H 1S -0.00006 0.03672 -0.00650 -0.07585 -0.00979 72 2S -0.00021 0.00377 -0.00150 -0.01736 -0.00454 73 11 C 1S -0.69474 -0.09472 0.10589 0.07316 0.07804 74 2S -0.03505 0.18077 -0.20690 -0.14546 -0.15889 75 2PX -0.00018 0.05350 0.00091 -0.06342 -0.00987 76 2PY 0.00030 -0.02014 0.03760 -0.08558 -0.09619 77 2PZ -0.00005 0.00799 -0.00638 0.00081 0.01615 78 3S 0.01718 0.11809 -0.15157 -0.09249 -0.11541 79 3PX 0.00370 0.00463 0.00865 0.01138 0.02713 80 3PY -0.00300 -0.00393 0.00713 -0.02163 -0.03018 81 3PZ 0.00070 0.00060 -0.00036 0.00231 0.00820 82 4XX 0.00623 0.00269 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-0.00095 -0.00506 0.00048 103 4XZ 0.00001 -0.00140 0.00130 -0.00131 -0.00073 104 4YZ -0.00008 -0.00181 0.00267 0.00033 0.00010 105 14 H 1S -0.00029 0.03726 -0.06327 0.04174 0.07658 106 2S 0.00046 0.00411 -0.01426 0.00204 0.02253 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 0.03849 0.00455 -0.04037 0.02259 0.00007 2 2S -0.07885 -0.00989 0.08100 -0.04705 0.00179 3 2PX -0.09859 -0.13695 0.06884 -0.10857 -0.18064 4 2PY 0.08225 -0.07746 -0.02245 -0.09326 0.15796 5 2PZ -0.00497 -0.00949 0.17158 0.22187 0.03407 6 3S -0.07252 -0.01267 0.10691 -0.06383 0.00602 7 3PX -0.03952 -0.05880 0.02992 -0.04169 -0.07501 8 3PY 0.02275 -0.03690 -0.01165 -0.04877 0.07797 9 3PZ -0.00137 0.00407 0.07109 0.09956 0.00925 10 4XX 0.00663 0.00193 -0.00417 -0.00477 0.00050 11 4YY -0.00090 -0.00248 -0.00679 0.00311 -0.00094 12 4ZZ -0.00283 -0.00351 0.00795 0.00463 -0.00034 13 4XY -0.00592 0.00149 0.00702 -0.01085 -0.00415 14 4XZ 0.00340 0.00444 -0.00032 0.00537 0.00360 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0.02914 -0.36438 0.71636 -0.67277 0.03181 52 4XZ 0.01007 0.02198 -0.13996 0.04594 -0.16765 53 4YZ 0.12062 0.02324 0.00454 0.10218 0.02277 54 8 H 1S 0.14758 0.19990 0.17535 -0.03479 0.22476 55 2S -0.24601 -0.02001 -0.08335 -0.02742 0.03529 56 9 C 1S -0.05540 -0.04867 -0.01040 0.00075 0.04235 57 2S -0.03658 0.17422 -0.02885 -0.20469 -0.07118 58 2PX -0.14508 -0.26493 0.33604 0.40732 0.19731 59 2PY -0.19885 -0.19957 0.07904 0.19572 0.08635 60 2PZ 0.01228 0.01304 0.02647 0.02101 0.00514 61 3S 2.47001 1.09083 -0.24734 -0.62009 -1.60217 62 3PX -0.07867 -0.46491 1.06728 1.32641 -0.20357 63 3PY -0.93128 -0.43687 0.04526 -0.01371 0.79286 64 3PZ 0.17283 0.04091 0.09425 0.26720 -0.12217 65 4XX 0.20734 0.69292 0.20752 -0.12670 -0.60749 66 4YY 0.20387 -0.40999 -0.35478 -0.05607 0.49057 67 4ZZ -0.36963 -0.37156 0.02402 0.08759 0.19476 68 4XY 0.02915 0.36437 -0.71637 -0.67277 0.03182 69 4XZ 0.01007 -0.02198 0.13996 0.04594 -0.16765 70 4YZ -0.12062 0.02325 0.00454 -0.10218 -0.02277 71 10 H 1S -0.14757 0.19990 0.17535 0.03479 -0.22476 72 2S 0.24601 -0.02001 -0.08335 0.02742 -0.03529 73 11 C 1S 0.04302 0.02456 -0.02477 0.00566 -0.06885 74 2S 0.17457 -0.14720 0.12654 0.13323 0.12439 75 2PX -0.12399 -0.37527 0.23975 0.30254 0.09641 76 2PY -0.13870 -0.31754 0.01362 0.35998 -0.04083 77 2PZ -0.01317 0.00275 0.03286 -0.01329 0.02556 78 3S -2.09033 -0.94232 1.05510 -0.01378 2.08179 79 3PX -1.34355 -0.45166 0.44032 0.82547 0.83756 80 3PY 0.04521 -0.18408 0.47834 1.51782 -0.76032 81 3PZ -0.14127 -0.05021 0.03187 -0.18300 0.17172 82 4XX -0.43870 -0.12545 0.52426 0.62322 -0.35854 83 4YY 0.17996 -0.18100 -0.26213 -0.51648 0.48601 84 4ZZ 0.31662 0.24978 -0.17406 -0.05167 -0.32931 85 4XY -0.20399 -0.44653 0.15822 0.51973 0.64363 86 4XZ -0.11672 -0.06723 0.11406 -0.02467 -0.09505 87 4YZ -0.03522 -0.15388 0.02042 0.11120 -0.10127 88 12 H 1S 0.07208 -0.08629 -0.15646 0.02818 0.29325 89 2S -0.27401 -0.03584 0.10992 -0.01451 0.08908 90 13 C 1S -0.04302 0.02456 -0.02477 -0.00566 0.06885 91 2S -0.17457 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0.01424 -0.08877 0.02109 4 2PY -0.00805 -0.06553 -0.01956 0.02438 0.06179 5 2PZ -0.00275 0.02216 -0.01154 -0.00910 0.02084 6 3S 0.30116 -0.59238 1.05837 -1.36808 1.65953 7 3PX 0.09426 -0.02885 0.00747 0.27253 0.00208 8 3PY 0.08626 0.16051 0.09274 -0.05034 -0.12195 9 3PZ -0.07184 -0.04363 0.03896 -0.06535 -0.01082 10 4XX -0.31970 0.24234 -1.00337 0.93026 -0.91210 11 4YY -0.31004 0.37257 -0.91112 0.77929 -1.07319 12 4ZZ -0.35849 0.38354 -1.05724 0.78602 -0.94061 13 4XY -0.04584 0.07324 -0.03003 -0.10513 0.00160 14 4XZ 0.01899 -0.03493 0.02542 0.04737 0.00440 15 4YZ 0.00736 0.03446 0.03374 -0.07517 -0.06835 16 2 H 1S 0.06571 -0.01927 0.09783 0.00334 0.02178 17 2S -0.09994 0.17781 -0.32740 0.21302 -0.29341 18 3 H 1S 0.02288 -0.02419 0.08231 -0.04595 0.02847 19 2S -0.15973 0.08200 -0.26727 0.14748 -0.26726 20 4 C 1S -0.09182 -0.10198 -0.27309 0.21538 0.24994 21 2S 0.56275 0.45019 1.48976 -1.14853 -1.36344 22 2PX -0.04827 -0.04792 0.01424 -0.08877 -0.02109 23 2PY 0.00805 -0.06553 0.01956 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0.01551 44 3S 0.22230 0.87026 0.68219 1.81963 -0.47889 45 3PX 0.00211 -0.00410 -0.24112 0.06700 0.25750 46 3PY -0.02901 0.03267 0.14487 0.44801 -0.17134 47 3PZ -0.01189 -0.00615 -0.02046 -0.08175 -0.02369 48 4XX -0.52891 -1.15413 -0.59309 -1.26208 0.25503 49 4YY -0.60131 -1.15795 -0.61156 -1.03246 0.19082 50 4ZZ -0.59618 -1.15499 -0.55077 -1.00191 0.15761 51 4XY -0.04328 0.03134 0.15124 0.00858 -0.14817 52 4XZ -0.00964 0.00203 -0.02212 0.02881 0.01503 53 4YZ -0.00280 0.00713 -0.03446 0.01930 -0.00297 54 8 H 1S 0.07922 0.12058 0.07728 0.08244 -0.02683 55 2S -0.12292 -0.22120 -0.09179 -0.12081 0.00691 56 9 C 1S -0.15424 0.29764 -0.15022 -0.26763 -0.04993 57 2S 1.08276 -1.85280 0.85750 1.52954 0.18194 58 2PX -0.09429 0.00880 0.16063 0.03694 0.17079 59 2PY -0.06784 -0.04938 0.06607 0.14315 0.07328 60 2PZ 0.00089 0.01148 0.00393 -0.01663 0.01551 61 3S 0.22230 -0.87026 0.68219 1.81963 0.47887 62 3PX 0.00211 0.00410 -0.24112 0.06700 -0.25750 63 3PY 0.02901 0.03267 -0.14487 -0.44801 -0.17133 64 3PZ 0.01189 -0.00614 0.02046 0.08175 -0.02369 65 4XX -0.52891 1.15413 -0.59309 -1.26208 -0.25502 66 4YY -0.60131 1.15795 -0.61156 -1.03246 -0.19081 67 4ZZ -0.59618 1.15499 -0.55076 -1.00191 -0.15760 68 4XY 0.04327 0.03134 -0.15124 -0.00858 -0.14817 69 4XZ 0.00964 0.00203 0.02212 -0.02881 0.01503 70 4YZ -0.00280 -0.00713 -0.03446 0.01930 0.00297 71 10 H 1S 0.07922 -0.12058 0.07728 0.08244 0.02683 72 2S -0.12292 0.22120 -0.09178 -0.12081 -0.00691 73 11 C 1S -0.27963 0.13919 0.17575 0.08569 0.24333 74 2S 1.84343 -0.90976 -0.92898 -0.44109 -1.43541 75 2PX 0.00396 -0.10345 0.15546 0.14678 0.11659 76 2PY -0.04557 -0.14528 0.06797 0.10166 -0.06251 77 2PZ 0.00596 0.00226 0.00575 0.00666 0.03071 78 3S 0.62374 -0.40993 -0.88283 -0.77980 -1.70169 79 3PX -0.03368 -0.00591 -0.25715 -0.25135 -0.31455 80 3PY 0.02298 0.16194 -0.04601 -0.03369 0.16259 81 3PZ -0.00461 -0.00351 -0.04075 -0.03647 -0.05839 82 4XX -1.12496 0.42553 0.75036 0.44642 1.00282 83 4YY -0.99224 0.60424 0.59779 0.35785 1.16254 84 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4YZ -0.02032 0.02239 0.02345 0.01155 0.02996 105 14 H 1S 0.12890 0.05295 -0.06415 -0.03156 0.06773 106 2S -0.24046 -0.07153 0.06757 0.04230 -0.14236 106 V Eigenvalues -- 4.60242 1 1 C 1S -0.24732 2 2S 1.28129 3 2PX 0.05883 4 2PY 0.01889 5 2PZ 0.04634 6 3S 2.45932 7 3PX -0.23203 8 3PY -0.19084 9 3PZ -0.16297 10 4XX -0.99266 11 4YY -1.08152 12 4ZZ -0.87873 13 4XY 0.08129 14 4XZ -0.01537 15 4YZ -0.03348 16 2 H 1S -0.03138 17 2S -0.22426 18 3 H 1S -0.00601 19 2S -0.30359 20 4 C 1S 0.24732 21 2S -1.28129 22 2PX -0.05883 23 2PY 0.01889 24 2PZ 0.04634 25 3S -2.45932 26 3PX 0.23203 27 3PY -0.19084 28 3PZ -0.16296 29 4XX 0.99266 30 4YY 1.08152 31 4ZZ 0.87873 32 4XY 0.08129 33 4XZ -0.01537 34 4YZ 0.03348 35 5 H 1S 0.00601 36 2S 0.30359 37 6 H 1S 0.03138 38 2S 0.22426 39 7 C 1S -0.16089 40 2S 0.92108 41 2PX 0.09238 42 2PY -0.11559 43 2PZ 0.00896 44 3S 1.89205 45 3PX 0.06217 46 3PY 0.49221 47 3PZ -0.07187 48 4XX -0.91520 49 4YY -0.65584 50 4ZZ -0.57211 51 4XY 0.01871 52 4XZ 0.06603 53 4YZ -0.00214 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0.00030 0.00006 0.21739 106 2S -0.00070 0.00068 0.00006 0.00001 0.11592 106 106 2S 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68029 3 2PX 0.70624 4 2PY 0.69363 5 2PZ 0.71189 6 3S 0.59795 7 3PX 0.30105 8 3PY 0.25606 9 3PZ 0.33246 10 4XX 0.00163 11 4YY -0.00285 12 4ZZ 0.00724 13 4XY 0.01051 14 4XZ 0.00561 15 4YZ 0.00492 16 2 H 1S 0.52574 17 2S 0.32476 18 3 H 1S 0.53050 19 2S 0.32998 20 4 C 1S 1.99208 21 2S 0.68029 22 2PX 0.70624 23 2PY 0.69363 24 2PZ 0.71189 25 3S 0.59795 26 3PX 0.30105 27 3PY 0.25606 28 3PZ 0.33246 29 4XX 0.00163 30 4YY -0.00285 31 4ZZ 0.00724 32 4XY 0.01051 33 4XZ 0.00561 34 4YZ 0.00492 35 5 H 1S 0.53050 36 2S 0.32998 37 6 H 1S 0.52574 38 2S 0.32476 39 7 C 1S 1.99186 40 2S 0.70786 41 2PX 0.74277 42 2PY 0.73833 43 2PZ 0.56638 44 3S 0.53291 45 3PX 0.18346 46 3PY 0.23508 47 3PZ 0.41582 48 4XX 0.00014 49 4YY 0.01411 50 4ZZ -0.02353 51 4XY 0.00951 52 4XZ 0.00646 53 4YZ 0.00195 54 8 H 1S 0.53225 55 2S 0.34174 56 9 C 1S 1.99186 57 2S 0.70786 58 2PX 0.74277 59 2PY 0.73833 60 2PZ 0.56638 61 3S 0.53291 62 3PX 0.18346 63 3PY 0.23508 64 3PZ 0.41582 65 4XX 0.00014 66 4YY 0.01411 67 4ZZ -0.02353 68 4XY 0.00951 69 4XZ 0.00646 70 4YZ 0.00195 71 10 H 1S 0.53225 72 2S 0.34174 73 11 C 1S 1.99184 74 2S 0.70864 75 2PX 0.75978 76 2PY 0.73306 77 2PZ 0.57774 78 3S 0.50231 79 3PX 0.20188 80 3PY 0.20061 81 3PZ 0.43060 82 4XX 0.01005 83 4YY 0.00173 84 4ZZ -0.02346 85 4XY 0.01195 86 4XZ 0.00384 87 4YZ 0.00534 88 12 H 1S 0.53343 89 2S 0.34384 90 13 C 1S 1.99184 91 2S 0.70864 92 2PX 0.75978 93 2PY 0.73306 94 2PZ 0.57774 95 3S 0.50231 96 3PX 0.20188 97 3PY 0.20061 98 3PZ 0.43060 99 4XX 0.01005 100 4YY 0.00173 101 4ZZ -0.02346 102 4XY 0.01195 103 4XZ 0.00384 104 4YZ 0.00534 105 14 H 1S 0.53343 106 2S 0.34384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.359874 0.364904 0.372943 -0.032908 -0.036899 2 H 0.359874 0.606490 -0.037742 -0.036899 -0.006978 0.006698 3 H 0.364904 -0.037742 0.599606 -0.032908 -0.000081 -0.006978 4 C 0.372943 -0.036899 -0.032908 5.031065 0.364904 0.359874 5 H -0.032908 -0.006978 -0.000081 0.364904 0.599606 -0.037742 6 H -0.036899 0.006698 -0.006978 0.359874 -0.037742 0.606490 7 C -0.028050 0.001472 0.003799 0.371965 -0.029602 -0.041263 8 H 0.003777 0.000035 -0.000140 -0.051529 -0.004162 0.002542 9 C 0.371965 -0.041263 -0.029602 -0.028050 0.003799 0.001472 10 H -0.051529 0.002542 -0.004162 0.003777 -0.000140 0.000035 11 C -0.035436 -0.007369 0.003142 -0.027372 0.000777 0.003809 12 H 0.006482 -0.000178 -0.000148 -0.000093 0.000009 0.000007 13 C -0.027372 0.003809 0.000777 -0.035436 0.003142 -0.007369 14 H -0.000093 0.000007 0.000009 0.006482 -0.000148 -0.000178 7 8 9 10 11 12 1 C -0.028050 0.003777 0.371965 -0.051529 -0.035436 0.006482 2 H 0.001472 0.000035 -0.041263 0.002542 -0.007369 -0.000178 3 H 0.003799 -0.000140 -0.029602 -0.004162 0.003142 -0.000148 4 C 0.371965 -0.051529 -0.028050 0.003777 -0.027372 -0.000093 5 H -0.029602 -0.004162 0.003799 -0.000140 0.000777 0.000009 6 H -0.041263 0.002542 0.001472 0.000035 0.003809 0.000007 7 C 4.934231 0.361438 -0.039849 0.000278 -0.032211 0.005827 8 H 0.361438 0.600692 0.000278 0.000013 0.005068 -0.000167 9 C -0.039849 0.000278 4.934231 0.361438 0.665112 -0.050021 10 H 0.000278 0.000013 0.361438 0.600692 -0.035830 -0.008026 11 C -0.032211 0.005068 0.665112 -0.035830 4.826546 0.361585 12 H 0.005827 -0.000167 -0.050021 -0.008026 0.361585 0.614979 13 C 0.665112 -0.035830 -0.032211 0.005068 0.435981 -0.047882 14 H -0.050021 -0.008026 0.005827 -0.000167 -0.047882 -0.005102 13 14 1 C -0.027372 -0.000093 2 H 0.003809 0.000007 3 H 0.000777 0.000009 4 C -0.035436 0.006482 5 H 0.003142 -0.000148 6 H -0.007369 -0.000178 7 C 0.665112 -0.050021 8 H -0.035830 -0.008026 9 C -0.032211 0.005827 10 H 0.005068 -0.000167 11 C 0.435981 -0.047882 12 H -0.047882 -0.005102 13 C 4.826546 0.361585 14 H 0.361585 0.614979 Mulliken charges: 1 1 C -0.298724 2 H 0.149503 3 H 0.139525 4 C -0.298724 5 H 0.139524 6 H 0.149503 7 C -0.123125 8 H 0.126011 9 C -0.123125 10 H 0.126011 11 C -0.115919 12 H 0.122729 13 C -0.115919 14 H 0.122729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 4 C -0.009697 7 C 0.002886 9 C 0.002886 11 C 0.006810 13 C 0.006810 APT charges: 1 1 C 0.103924 2 H -0.043327 3 H -0.031001 4 C 0.103924 5 H -0.031001 6 H -0.043327 7 C -0.029413 8 H -0.002467 9 C -0.029413 10 H -0.002467 11 C 0.000927 12 H 0.001357 13 C 0.000927 14 H 0.001357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 4 C 0.029596 7 C -0.031880 9 C -0.031880 11 C 0.002284 13 C 0.002284 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= -305.8890 YYYY= -295.4450 ZZZZ= -60.8317 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= 2.185609331344D+02 E-N=-9.769113076269D+02 KE= 2.310703014943D+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 1.641256 35 V 0.269877 1.467272 36 V 0.342131 1.413706 37 V 0.408896 1.816894 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 2.225639 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 2.578704 54 V 0.850222 2.671698 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 2.654469 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 2.325893 68 V 1.345361 2.443750 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 1.578982 2.734066 74 V 1.598497 2.740594 75 V 1.703701 2.741709 76 V 1.727591 3.076560 77 V 1.852888 3.098458 78 V 1.861001 3.120667 79 V 1.902086 3.181700 80 V 1.933572 3.448198 81 V 1.943595 3.337605 82 V 2.007152 3.402463 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= 2.310703014943D+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 -7.8226 -4.9406 0.0004 0.0007 0.0008 Low frequencies --- 189.1876 300.9961 480.9318 Diagonal vibrational polarizability: 0.9949503 1.1421446 3.9889860 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 -- 189.1876 300.9957 480.9317 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 -0.04 -0.05 0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 2 1 -0.29 -0.28 0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 3 1 0.07 0.00 0.41 0.07 0.00 0.29 0.09 0.00 -0.19 4 6 -0.04 0.05 -0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 5 1 0.07 0.00 -0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 6 1 -0.29 0.28 -0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 7 6 0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 8 1 0.06 0.03 0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 9 6 0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 10 1 0.06 -0.03 -0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 11 6 0.02 -0.01 -0.09 -0.02 0.03 0.13 0.11 -0.11 0.04 12 1 0.04 -0.04 -0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 13 6 0.02 0.01 0.09 0.02 0.03 0.13 -0.11 -0.11 0.04 14 1 0.04 0.04 0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 4 5 6 A A A Frequencies -- 519.3752 572.5836 674.7484 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 -0.01 -0.02 -0.01 0.19 -0.06 0.03 0.02 0.04 -0.01 2 1 -0.31 -0.07 0.04 0.18 -0.07 0.03 -0.19 0.02 0.03 3 1 0.13 -0.05 0.23 0.03 0.19 0.03 0.13 0.01 0.16 4 6 -0.01 0.02 0.01 0.19 0.06 -0.03 -0.02 0.04 -0.01 5 1 0.13 0.05 -0.23 0.03 -0.19 -0.03 -0.13 0.01 0.16 6 1 -0.31 0.07 -0.04 0.18 0.07 -0.03 0.19 0.02 0.03 7 6 0.03 0.00 0.15 0.00 0.34 0.01 -0.04 -0.01 -0.06 8 1 0.01 -0.02 -0.02 0.07 0.36 0.19 0.10 0.05 0.45 9 6 0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 -0.01 -0.06 10 1 0.01 0.02 0.02 0.07 -0.36 -0.19 -0.10 0.05 0.45 11 6 0.00 0.02 0.17 -0.21 -0.03 0.03 0.05 -0.04 -0.02 12 1 -0.04 0.08 0.52 -0.06 0.22 -0.05 0.03 0.07 0.43 13 6 0.00 -0.02 -0.17 -0.21 0.03 -0.03 -0.05 -0.04 -0.02 14 1 -0.04 -0.08 -0.52 -0.06 -0.22 0.05 -0.03 0.07 0.43 7 8 9 A A A Frequencies -- 765.2538 781.6815 858.7738 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 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 2 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 3 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 4 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 5 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 6 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 7 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 8 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 9 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 10 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 11 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 12 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 13 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 14 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 10 11 12 A A A Frequencies -- 938.2285 971.2258 972.5733 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 -0.15 0.05 -0.03 0.03 -0.09 -0.04 0.03 0.02 0.00 2 1 -0.13 0.16 -0.03 0.05 -0.12 -0.04 0.02 -0.08 0.01 3 1 -0.33 0.34 -0.04 0.11 -0.19 -0.02 0.01 0.08 0.05 4 6 0.15 0.05 -0.03 0.03 0.09 0.04 -0.03 0.02 0.00 5 1 0.33 0.34 -0.04 0.11 0.19 0.02 -0.01 0.08 0.05 6 1 0.13 0.16 -0.03 0.05 0.12 0.04 -0.02 -0.08 0.01 7 6 -0.08 -0.14 0.03 0.05 -0.09 0.00 0.01 -0.03 0.07 8 1 -0.23 -0.15 0.05 0.42 -0.11 -0.11 -0.06 -0.09 -0.43 9 6 0.08 -0.14 0.03 0.05 0.09 0.00 -0.01 -0.03 0.07 10 1 0.23 -0.15 0.05 0.42 0.11 0.11 0.06 -0.09 -0.43 11 6 0.05 0.04 0.02 -0.12 0.20 -0.06 -0.02 0.01 -0.08 12 1 0.18 0.24 -0.08 -0.04 0.38 -0.05 -0.07 0.12 0.51 13 6 -0.05 0.04 0.02 -0.12 -0.20 0.06 0.02 0.01 -0.08 14 1 -0.18 0.24 -0.08 -0.04 -0.38 0.05 0.07 0.12 0.51 13 14 15 A A A Frequencies -- 989.2773 1012.6115 1053.4392 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 0.00 0.02 -0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 2 1 -0.06 0.04 0.00 0.09 0.21 -0.02 0.48 0.12 0.09 3 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 4 6 0.00 -0.02 0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 5 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 -0.28 -0.02 0.29 6 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 7 6 0.01 0.01 0.05 0.01 0.17 0.01 0.01 -0.01 0.10 8 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 10 1 -0.04 0.04 0.39 0.00 0.14 -0.21 0.02 0.04 0.14 11 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 12 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 13 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 14 1 0.07 0.05 0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 16 17 18 A A A Frequencies -- 1078.0507 1182.5801 1201.1936 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 -0.06 0.13 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 2 1 -0.21 0.26 0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 3 1 -0.18 0.38 0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 4 6 -0.06 -0.13 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 5 1 -0.18 -0.38 -0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 6 1 -0.21 -0.26 -0.04 0.05 0.01 -0.01 0.37 0.47 0.00 7 6 0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 8 1 0.16 0.05 0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 9 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 10 1 0.16 -0.05 -0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 11 6 0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 0.16 0.34 0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 13 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 0.16 -0.34 -0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 19 20 21 A A A Frequencies -- 1213.4663 1280.9259 1369.8368 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 0.00 0.02 0.00 -0.01 0.06 0.05 0.05 -0.07 0.00 2 1 0.05 -0.07 0.00 -0.10 0.37 0.06 -0.12 0.19 0.02 3 1 -0.05 0.12 0.02 0.27 -0.42 0.00 -0.23 0.39 0.03 4 6 0.00 0.02 0.00 -0.01 -0.06 -0.05 -0.05 -0.07 0.00 5 1 0.05 0.12 0.02 0.27 0.42 0.00 0.23 0.39 0.03 6 1 -0.05 -0.07 0.00 -0.10 -0.37 -0.06 0.12 0.19 0.02 7 6 -0.04 0.03 -0.01 0.03 0.02 -0.03 -0.05 0.01 0.01 8 1 -0.53 0.04 0.08 0.20 0.02 0.00 0.33 0.00 -0.04 9 6 0.04 0.03 -0.01 0.03 -0.02 0.03 0.05 0.01 0.01 10 1 0.53 0.04 0.08 0.20 -0.02 0.00 -0.33 0.00 -0.04 11 6 -0.02 -0.03 -0.01 -0.04 -0.01 0.00 0.02 0.04 -0.01 12 1 -0.21 -0.37 0.05 -0.13 -0.19 0.00 -0.16 -0.30 0.03 13 6 0.02 -0.03 -0.01 -0.04 0.01 0.00 -0.02 0.04 -0.01 14 1 0.21 -0.37 0.05 -0.13 0.19 0.00 0.16 -0.30 0.03 22 23 24 A A A Frequencies -- 1379.4021 1418.5328 1456.0632 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 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 3 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 4 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 5 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 6 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 7 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 8 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 9 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 10 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 11 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 12 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 13 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 14 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 25 26 27 A A A Frequencies -- 1499.0529 1510.5903 1659.4703 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 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 2 1 0.42 0.24 -0.09 -0.43 -0.21 0.09 -0.10 0.03 0.01 3 1 0.16 0.10 0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 4 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 5 1 -0.16 0.10 0.47 -0.15 0.10 0.47 -0.21 -0.19 0.08 6 1 -0.42 0.24 -0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 8 1 0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 10 1 -0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.19 -0.07 11 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 12 1 0.01 0.03 0.00 0.02 0.02 -0.01 -0.04 0.17 -0.04 13 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 14 1 -0.01 0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 28 29 30 A A A Frequencies -- 1724.2952 2979.8662 2991.0234 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6235 5.6396 IR Inten -- 0.5248 14.8653 63.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 2 1 -0.07 -0.01 0.01 0.10 0.02 0.69 0.09 0.01 0.68 3 1 -0.12 0.03 -0.11 0.04 0.03 -0.04 0.13 0.08 -0.09 4 6 0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 -0.01 -0.05 5 1 0.12 0.03 -0.11 0.04 -0.03 0.04 -0.13 0.08 -0.09 6 1 0.07 -0.01 0.01 0.10 -0.02 -0.69 -0.09 0.01 0.68 7 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6351 3075.9593 3166.1218 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3610 41.9964 0.2022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 2 1 0.03 0.01 0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 3 1 -0.52 -0.33 0.29 0.54 0.35 -0.29 0.02 0.01 -0.01 4 6 -0.04 0.03 -0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 5 1 0.53 -0.33 0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 6 1 -0.03 0.01 0.16 -0.02 0.01 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 10 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 34 35 36 A A A Frequencies -- 3173.2062 3187.6907 3197.0590 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3288 58.2537 23.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 8 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 9 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 10 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 11 6 0.03 -0.02 0.01 0.04 -0.01 0.01 0.05 -0.02 0.01 12 1 -0.35 0.19 -0.06 -0.38 0.19 -0.07 -0.50 0.27 -0.09 13 6 0.03 0.02 -0.01 -0.04 -0.01 0.01 0.05 0.02 -0.01 14 1 -0.35 -0.19 0.06 0.38 0.19 -0.07 -0.50 -0.27 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03716 358.00153 674.92232 X 1.00000 -0.00002 0.00000 Y 0.00002 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 5.04116 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: 272.20 433.07 691.95 747.26 823.82 (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 4425.61 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 0.328045D-43 -43.484067 -100.125765 Total V=0 0.994791D+13 12.997732 29.928383 Vib (Bot) 0.110805D-55 -55.955439 -128.842161 Vib (Bot) 1 0.105821D+01 0.024570 0.056575 Vib (Bot) 2 0.631471D+00 -0.199646 -0.459703 Vib (Bot) 3 0.347477D+00 -0.459073 -1.057056 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 0.513054 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 -0.000018469 -0.000010557 -0.000007402 2 1 0.000001356 0.000001982 0.000004295 3 1 0.000005593 -0.000000632 -0.000001015 4 6 -0.000018535 0.000010568 0.000007206 5 1 0.000005613 0.000000724 0.000001046 6 1 0.000001360 -0.000002069 -0.000004207 7 6 0.000016831 -0.000000088 0.000000809 8 1 0.000001329 0.000000267 0.000003159 9 6 0.000016791 0.000000017 -0.000000728 10 1 0.000001323 -0.000000241 -0.000003126 11 6 -0.000007848 0.000016840 0.000001035 12 1 0.000001247 -0.000002024 -0.000001858 13 6 -0.000007899 -0.000016781 -0.000001016 14 1 0.000001309 0.000001994 0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018535 RMS 0.000007602 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012525 RMS 0.000003258 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= 76.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018559 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 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R2 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R3 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R4 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R5 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R6 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 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 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R10 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R11 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R12 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R13 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A4 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A10 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A13 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A14 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A17 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A20 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D2 -2.82143 0.00000 0.00000 0.00039 0.00039 -2.82103 D3 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D4 1.22977 0.00000 0.00000 0.00042 0.00042 1.23019 D5 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D6 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 1.36247 0.00000 0.00000 0.00037 0.00037 1.36283 D9 -0.73682 0.00000 0.00000 0.00034 0.00034 -0.73648 D10 1.48741 0.00000 0.00000 -0.00030 -0.00030 1.48711 D11 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D12 -0.53608 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D13 2.67433 0.00000 0.00000 -0.00024 -0.00024 2.67410 D14 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D15 0.52509 0.00000 0.00000 -0.00022 -0.00022 0.52487 D16 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D17 0.52509 0.00000 0.00000 -0.00023 -0.00023 0.52487 D18 -0.53607 0.00000 0.00000 -0.00024 -0.00024 -0.53632 D19 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D20 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D21 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D22 -0.03376 0.00000 0.00000 0.00000 0.00000 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D26 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D27 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D28 0.01601 0.00000 0.00000 0.00000 0.00000 0.01601 D29 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D32 2.92091 0.00000 0.00000 0.00013 0.00013 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000013 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=-4.654466D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5397 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5123 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1036 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5123 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,13) 1.3433 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3433 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4672 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9696 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.4323 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9451 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.8645 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.9048 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9451 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5317 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.9048 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9697 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.8645 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.4323 -DE/DX = 0.0 ! ! A13 A(4,7,8) 118.6676 -DE/DX = 0.0 ! ! A14 A(4,7,13) 120.4049 -DE/DX = 0.0 ! ! A15 A(8,7,13) 120.8079 -DE/DX = 0.0 ! ! A16 A(1,9,10) 118.6676 -DE/DX = 0.0 ! ! A17 A(1,9,11) 120.405 -DE/DX = 0.0 ! ! A18 A(10,9,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(9,11,12) 120.7261 -DE/DX = 0.0 ! ! A20 A(9,11,13) 120.7151 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5487 -DE/DX = 0.0 ! ! A22 A(7,13,11) 120.7151 -DE/DX = 0.0 ! ! A23 A(7,13,14) 120.7261 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5487 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.5976 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -161.6558 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 78.0637 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.4606 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.5976 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -165.8781 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -165.8781 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 78.0637 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -42.2169 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 85.2225 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -90.8345 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -30.7149 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 153.2281 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -153.8575 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 30.0855 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -153.8574 -DE/DX = 0.0 ! ! D17 D(1,4,7,13) 30.0857 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -30.7148 -DE/DX = 0.0 ! ! D19 D(5,4,7,13) 153.2283 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 85.2227 -DE/DX = 0.0 ! ! D21 D(6,4,7,13) -90.8343 -DE/DX = 0.0 ! ! D22 D(4,7,13,11) -1.9342 -DE/DX = 0.0 ! ! D23 D(4,7,13,14) 176.8887 -DE/DX = 0.0 ! ! D24 D(8,7,13,11) -177.906 -DE/DX = 0.0 ! ! D25 D(8,7,13,14) 0.917 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 176.8888 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -1.9341 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 0.917 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -177.9059 -DE/DX = 0.0 ! ! D30 D(9,11,13,7) -13.7962 -DE/DX = 0.0 ! ! D31 D(9,11,13,14) 167.3557 -DE/DX = 0.0 ! ! D32 D(12,11,13,7) 167.3557 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -11.4924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H8|JH6215|15-Dec -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-3.7553462931,1.3960386058,-0.0407 290716|H,-3.9211444693,1.4482026984,-1.1306057383|H,-4.5976537893,1.92 69481718,0.4182719942|C,-3.7541316093,-0.0762121011,0.4098801471|H,-4. 5955104659,-0.6085326887,-0.0491900941|H,-3.9199320534,-0.1286526256,1 .4997430316|C,-2.44461395,-0.762465631,0.0918774678|H,-2.4416702119,-1 .8410182986,-0.0502992823|C,-2.4470064657,2.0844851305,0.2773820343|H, -2.4458812965,3.1630413799,0.4195573047|C,-1.2998907215,1.3859101637,0 .3033333635|H,-0.3496153763,1.8842340192,0.4818621998|C,-1.2986678284, -0.0619701167,0.0660236372|H,-0.3475439895,-0.5587011275,-0.1124249937 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Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 15:44:23 2017.