Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6588. 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 08-Feb-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 -0.12094 -1.41899 -0.04878 C 1.20215 -0.7479 0.1845 C 1.20213 0.74791 -0.18447 C -0.12098 1.41899 0.04873 C -1.27124 0.72793 0.08034 C -1.27124 -0.72794 -0.08033 H -0.08766 -2.49971 -0.1594 H 1.46225 -0.86625 1.25921 H 2.00135 1.26627 0.38004 H -0.08771 2.49971 0.15926 H -2.23562 1.20821 0.22618 H -2.2356 -1.20828 -0.2261 H 1.46236 0.86633 -1.25915 H 2.0014 -1.26624 -0.37997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5018 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5406 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1121 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1073 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1073 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3423 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4647 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9104 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.6689 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.3953 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 113.369 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 107.9762 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 110.3374 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5592 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.4153 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.903 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 113.3699 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.4145 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.5615 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.3376 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 107.978 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.8983 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.911 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 115.6673 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 122.3964 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.6076 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 122.4034 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 116.9889 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.607 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 122.4014 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 116.9915 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.4005 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 98.1744 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -146.5175 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 158.3877 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -80.0375 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 35.2707 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.5666 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -178.5801 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.6579 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.4889 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 32.6217 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 156.2451 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -88.067 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -88.0625 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 35.5609 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 151.2488 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 156.2448 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -80.1318 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 35.5561 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -23.3943 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 158.392 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -146.5111 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 35.2753 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 98.1853 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -80.0283 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.5599 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -178.5878 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 179.6529 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -0.4947 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 10.6476 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -169.2134 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -169.2125 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 10.9265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.120938 -1.418992 -0.048783 2 6 0 1.202147 -0.747898 0.184497 3 6 0 1.202131 0.747914 -0.184473 4 6 0 -0.120983 1.418986 0.048733 5 6 0 -1.271244 0.727927 0.080341 6 6 0 -1.271240 -0.727944 -0.080328 7 1 0 -0.087662 -2.499712 -0.159395 8 1 0 1.462249 -0.866252 1.259213 9 1 0 2.001347 1.266270 0.380042 10 1 0 -0.087711 2.499714 0.159264 11 1 0 -2.235622 1.208208 0.226175 12 1 0 -2.235599 -1.208281 -0.226095 13 1 0 1.462359 0.866326 -1.259152 14 1 0 2.001396 -1.266238 -0.379971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501779 0.000000 3 C 2.542519 1.540647 0.000000 4 C 2.839653 2.542536 1.501783 0.000000 5 C 2.439086 2.882112 2.487591 1.342260 0.000000 6 C 1.342288 2.487604 2.882112 2.439069 1.464710 7 H 1.086875 2.202435 3.494463 3.924363 3.446156 8 H 2.126701 1.112059 2.181152 3.032194 3.376852 9 H 3.449437 2.175737 1.107301 2.153456 3.330088 10 H 3.924365 3.494475 2.202419 1.086875 2.132184 11 H 3.383736 3.955546 3.492656 2.132513 1.087181 12 H 2.132517 3.492655 3.955555 3.383735 2.184670 13 H 3.032244 2.181181 1.112059 2.126727 3.047291 14 H 2.153444 1.107294 2.175742 3.449450 3.859890 6 7 8 9 10 6 C 0.000000 7 H 2.132198 0.000000 8 H 3.047205 2.661365 0.000000 9 H 3.859878 4.340227 2.368801 0.000000 10 H 3.446146 5.009571 3.865487 2.436040 0.000000 11 H 2.184642 4.302449 4.364035 4.240159 2.507187 12 H 1.087180 2.507165 3.999650 4.943937 4.302459 13 H 3.376964 3.865520 3.056794 1.771276 2.661311 14 H 3.330119 2.436037 1.771325 2.644091 4.340223 11 12 13 14 11 H 0.000000 12 H 2.458448 0.000000 13 H 3.999768 4.364183 0.000000 14 H 4.943948 4.240184 2.368829 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 0.120934 1.418992 -0.048783 2 6 0 -1.202149 0.747895 0.184497 3 6 0 -1.202129 -0.747917 -0.184473 4 6 0 0.120987 -1.418986 0.048733 5 6 0 1.271246 -0.727924 0.080341 6 6 0 1.271238 0.727947 -0.080328 7 1 0 0.087656 2.499712 -0.159395 8 1 0 -1.462251 0.866248 1.259213 9 1 0 -2.001344 -1.266275 0.380042 10 1 0 0.087717 -2.499714 0.159264 11 1 0 2.235625 -1.208202 0.226175 12 1 0 2.235596 1.208287 -0.226095 13 1 0 -1.462357 -0.866330 -1.259152 14 1 0 -2.001399 1.266233 -0.379971 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833339 5.0087565 2.6462644 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.228532643973 2.681506547098 -0.092186638786 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 0.228532643973 2.681506547098 -0.092186638786 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 0.228532643973 2.681506547098 -0.092186638786 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.228532643973 2.681506547098 -0.092186638786 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.271732421495 1.413316299661 0.348648673494 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.271732421495 1.413316299661 0.348648673494 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.271732421495 1.413316299661 0.348648673494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.271732421495 1.413316299661 0.348648673494 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.271694975217 -1.413358726536 -0.348603577757 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.271694975217 -1.413358726536 -0.348603577757 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.271694975217 -1.413358726536 -0.348603577757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.271694975217 -1.413358726536 -0.348603577757 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.228631362308 -2.681494643822 0.092091894789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.228631362308 -2.681494643822 0.092091894789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.228631362308 -2.681494643822 0.092091894789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.228631362308 -2.681494643822 0.092091894789 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.402306302345 -1.375576847252 0.151822358397 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.402306302345 -1.375576847252 0.151822358397 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.402306302345 -1.375576847252 0.151822358397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.402306302345 -1.375576847252 0.151822358397 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.402291725319 1.375620627530 -0.151798049647 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.402291725319 1.375620627530 -0.151798049647 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.402291725319 1.375620627530 -0.151798049647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.402291725319 1.375620627530 -0.151798049647 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.165644907494 4.723771213014 -0.301213025796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.165644907494 4.723771213014 -0.301213025796 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.763254538642 1.636971692553 2.379567584124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.763254538642 1.636971692553 2.379567584124 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.781991837463 -2.392913458544 0.718175170149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.781991837463 -2.392913458544 0.718175170149 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.165761604135 -4.723774748347 0.300965213983 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.165761604135 -4.723774748347 0.300965213983 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.224718926145 -2.283171755231 0.427408679260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.224718926145 -2.283171755231 0.427408679260 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.224663813601 2.283330657774 -0.427257758860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.224663813601 2.283330657774 -0.427257758860 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.763454056511 -1.637126231829 -2.379452568520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.763454056511 -1.637126231829 -2.379452568520 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.782096642165 2.392833090546 -0.718041257284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.782096642165 2.392833090546 -0.718041257284 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 218.3739923978 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) = -233.417417826 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 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= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 8.56D-02 1.54D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.21D-02 3.93D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 8.13D-05 1.48D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.64D-07 7.01D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.49D-10 1.68D-06. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-13 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 215 with 39 vectors. 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 -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58446 -0.50003 -0.47831 -0.44087 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20324 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13411 0.13699 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23695 0.26271 0.26642 0.34703 0.42529 Alpha virt. eigenvalues -- 0.48709 0.50169 0.52889 0.54720 0.58423 Alpha virt. eigenvalues -- 0.58823 0.60857 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65615 0.66085 0.71685 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83293 0.85246 0.85693 0.86750 0.87676 Alpha virt. eigenvalues -- 0.90708 0.91016 0.93844 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04675 1.06102 1.07641 1.16830 1.23544 Alpha virt. eigenvalues -- 1.34778 1.36546 1.41145 1.49503 1.51541 Alpha virt. eigenvalues -- 1.58312 1.62088 1.72414 1.75289 1.85141 Alpha virt. eigenvalues -- 1.87245 1.87525 1.93256 1.96231 2.00912 Alpha virt. eigenvalues -- 2.04286 2.06404 2.16608 2.19665 2.21810 Alpha virt. eigenvalues -- 2.23963 2.33847 2.36173 2.39490 2.51280 Alpha virt. eigenvalues -- 2.54004 2.56764 2.61869 2.67865 2.69150 Alpha virt. eigenvalues -- 2.74926 2.96037 3.20053 4.09490 4.16572 Alpha virt. eigenvalues -- 4.17129 4.36367 4.39082 4.62039 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 1 1 C 1S 0.01563 0.01661 0.80469 -0.55927 -0.11806 2 2S 0.00050 0.00063 0.04003 -0.02791 -0.00635 3 2PX 0.00015 0.00007 -0.00012 0.00011 -0.00021 4 2PY 0.00014 0.00001 -0.00011 0.00010 0.00021 5 2PZ 0.00000 -0.00003 0.00002 -0.00004 -0.00002 6 3S 0.00312 0.00516 -0.01207 0.00937 0.00527 7 3PX -0.00192 -0.00167 0.00011 -0.00004 0.00117 8 3PY -0.00123 -0.00216 0.00193 -0.00174 -0.00156 9 3PZ 0.00025 0.00037 -0.00032 0.00015 0.00010 10 4XX -0.00044 -0.00041 -0.00743 0.00521 0.00090 11 4YY -0.00023 -0.00027 -0.00754 0.00523 0.00098 12 4ZZ -0.00033 -0.00025 -0.00776 0.00534 0.00101 13 4XY -0.00008 -0.00011 -0.00013 0.00008 0.00002 14 4XZ 0.00002 0.00005 -0.00001 0.00003 0.00001 15 4YZ 0.00004 -0.00004 -0.00001 0.00001 0.00000 16 2 C 1S 0.70104 0.70299 -0.01845 0.01364 0.00214 17 2S 0.03521 0.03583 -0.00115 0.00074 0.00006 18 2PX 0.00006 0.00004 -0.00022 0.00008 -0.00004 19 2PY 0.00004 -0.00005 0.00001 0.00012 -0.00001 20 2PZ 0.00003 -0.00003 0.00002 -0.00012 -0.00002 21 3S -0.01077 -0.01912 0.00325 -0.00313 -0.00063 22 3PX -0.00093 -0.00150 0.00178 -0.00127 -0.00027 23 3PY -0.00118 0.00224 0.00012 -0.00014 0.00001 24 3PZ -0.00016 0.00088 0.00002 0.00074 0.00013 25 4XX -0.00642 -0.00622 -0.00010 0.00006 0.00004 26 4YY -0.00662 -0.00605 -0.00003 0.00002 0.00002 27 4ZZ -0.00634 -0.00614 0.00008 -0.00011 -0.00004 28 4XY -0.00003 0.00001 -0.00016 0.00009 0.00004 29 4XZ 0.00002 0.00006 0.00005 -0.00001 -0.00002 30 4YZ -0.00009 0.00002 0.00005 -0.00001 -0.00002 31 3 C 1S 0.70281 -0.70122 -0.01247 -0.01924 0.00213 32 2S 0.03530 -0.03574 -0.00082 -0.00109 0.00006 33 2PX 0.00006 -0.00004 -0.00018 -0.00015 -0.00004 34 2PY -0.00004 -0.00005 -0.00005 0.00011 0.00001 35 2PZ -0.00003 -0.00003 0.00003 -0.00012 0.00002 36 3S -0.01082 0.01910 0.00194 0.00407 -0.00061 37 3PX -0.00093 0.00150 0.00122 0.00181 -0.00026 38 3PY 0.00118 0.00224 -0.00006 -0.00017 -0.00001 39 3PZ 0.00016 0.00088 -0.00028 0.00068 -0.00013 40 4XX -0.00643 0.00620 -0.00007 -0.00009 0.00004 41 4YY -0.00664 0.00603 -0.00002 -0.00003 0.00002 42 4ZZ -0.00635 0.00613 0.00004 0.00013 -0.00004 43 4XY 0.00003 0.00001 0.00012 0.00015 -0.00004 44 4XZ -0.00002 0.00006 -0.00004 -0.00003 0.00002 45 4YZ -0.00009 -0.00002 0.00005 0.00003 -0.00002 46 4 C 1S 0.01567 -0.01656 0.55681 0.80639 -0.11763 47 2S 0.00050 -0.00063 0.02767 0.04019 -0.00633 48 2PX 0.00015 -0.00007 -0.00007 -0.00014 -0.00021 49 2PY -0.00014 0.00001 0.00007 0.00013 -0.00021 50 2PZ 0.00000 -0.00003 -0.00001 -0.00004 0.00002 51 3S 0.00314 -0.00515 -0.00801 -0.01301 0.00523 52 3PX -0.00192 0.00167 0.00009 0.00008 0.00117 53 3PY 0.00124 -0.00216 -0.00119 -0.00230 0.00154 54 3PZ -0.00025 0.00037 0.00025 0.00026 -0.00010 55 4XX -0.00044 0.00041 -0.00513 -0.00749 0.00090 56 4YY -0.00023 0.00027 -0.00522 -0.00754 0.00098 57 4ZZ -0.00033 0.00025 -0.00539 -0.00773 0.00100 58 4XY 0.00008 -0.00011 0.00010 0.00012 -0.00002 59 4XZ -0.00002 0.00005 0.00000 0.00003 -0.00001 60 4YZ 0.00004 0.00004 0.00000 -0.00002 0.00000 61 5 C 1S 0.00049 -0.00100 0.09698 0.12360 0.69045 62 2S -0.00012 -0.00018 0.00440 0.00568 0.03432 63 2PX 0.00011 0.00000 0.00020 0.00028 -0.00010 64 2PY -0.00001 -0.00004 0.00001 0.00020 -0.00007 65 2PZ 0.00000 -0.00005 0.00002 0.00000 0.00000 66 3S 0.00037 0.00280 0.00162 0.00385 -0.00816 67 3PX -0.00013 -0.00131 -0.00113 -0.00262 0.00129 68 3PY -0.00035 0.00147 -0.00021 -0.00023 0.00070 69 3PZ 0.00001 -0.00014 -0.00015 -0.00020 0.00010 70 4XX 0.00000 -0.00005 -0.00105 -0.00137 -0.00649 71 4YY 0.00002 -0.00002 -0.00110 -0.00139 -0.00679 72 4ZZ -0.00010 -0.00005 -0.00106 -0.00132 -0.00675 73 4XY 0.00004 -0.00001 -0.00006 -0.00002 0.00006 74 4XZ 0.00001 -0.00002 0.00000 0.00001 0.00004 75 4YZ -0.00001 0.00001 0.00000 0.00001 0.00002 76 6 C 1S 0.00049 0.00100 0.13421 -0.08161 0.69352 77 2S -0.00012 0.00018 0.00612 -0.00377 0.03447 78 2PX 0.00011 0.00000 0.00028 -0.00019 -0.00010 79 2PY 0.00001 -0.00004 -0.00007 0.00018 0.00007 80 2PZ 0.00000 -0.00005 -0.00002 0.00000 0.00000 81 3S 0.00038 -0.00280 0.00287 -0.00304 -0.00824 82 3PX -0.00013 0.00131 -0.00198 0.00205 0.00131 83 3PY 0.00034 0.00148 0.00027 -0.00014 -0.00069 84 3PZ -0.00001 -0.00014 0.00021 -0.00013 -0.00010 85 4XX 0.00000 0.00005 -0.00146 0.00091 -0.00651 86 4YY 0.00002 0.00002 -0.00151 0.00091 -0.00681 87 4ZZ -0.00010 0.00005 -0.00146 0.00086 -0.00678 88 4XY -0.00004 -0.00001 0.00007 0.00001 -0.00007 89 4XZ -0.00001 -0.00002 0.00000 0.00001 -0.00004 90 4YZ -0.00001 -0.00001 0.00001 -0.00001 0.00002 91 7 H 1S -0.00008 -0.00004 -0.00034 0.00023 0.00004 92 2S 0.00035 0.00029 0.00122 -0.00077 0.00009 93 8 H 1S -0.00007 0.00025 -0.00022 0.00008 0.00001 94 2S 0.00204 0.00191 0.00025 -0.00048 -0.00008 95 9 H 1S -0.00006 -0.00018 0.00001 -0.00010 0.00002 96 2S 0.00177 -0.00206 0.00041 -0.00004 0.00007 97 10 H 1S -0.00008 0.00004 -0.00024 -0.00034 0.00003 98 2S 0.00035 -0.00029 0.00087 0.00115 0.00009 99 11 H 1S -0.00003 0.00007 -0.00006 -0.00002 -0.00031 100 2S 0.00011 0.00040 0.00043 0.00060 0.00115 101 12 H 1S -0.00003 -0.00007 -0.00006 0.00000 -0.00032 102 2S 0.00011 -0.00040 0.00061 -0.00042 0.00115 103 13 H 1S -0.00007 -0.00025 -0.00018 -0.00015 0.00001 104 2S 0.00205 -0.00191 0.00007 0.00054 -0.00008 105 14 H 1S -0.00006 0.00018 -0.00003 0.00010 0.00002 106 2S 0.00177 0.00206 0.00037 0.00018 0.00007 6 7 8 9 10 O O O O O Eigenvalues -- -10.17786 -0.83033 -0.73572 -0.73538 -0.61222 1 1 C 1S 0.10438 -0.09345 0.01297 -0.12711 -0.01629 2 2S 0.00567 0.17796 -0.02522 0.24767 0.03184 3 2PX 0.00014 0.00901 -0.11121 0.01613 0.17696 4 2PY -0.00015 -0.05392 0.01216 -0.01936 -0.00992 5 2PZ -0.00001 0.00479 0.00839 0.00442 -0.02481 6 3S -0.00856 0.11453 -0.02274 0.19645 0.04512 7 3PX -0.00106 -0.00190 -0.01989 -0.00148 0.04359 8 3PY 0.00327 -0.00372 0.00463 0.00221 -0.00772 9 3PZ -0.00016 0.00039 0.00141 0.00039 -0.00629 10 4XX -0.00067 0.00322 0.00220 0.00280 -0.00229 11 4YY -0.00077 0.00207 -0.00011 0.00072 0.00003 12 4ZZ -0.00088 -0.00996 0.00159 -0.01211 -0.00186 13 4XY -0.00005 -0.00092 0.00962 -0.00158 -0.00825 14 4XZ -0.00003 -0.00143 -0.00123 -0.00183 0.00177 15 4YZ -0.00001 -0.00130 -0.00063 -0.00176 0.00138 16 2 C 1S -0.00158 -0.08891 -0.11074 -0.06430 0.09968 17 2S -0.00028 0.16584 0.21440 0.12397 -0.20103 18 2PX 0.00004 0.03812 -0.02278 0.04504 0.01752 19 2PY 0.00000 -0.01952 -0.03937 0.06613 -0.09942 20 2PZ 0.00002 -0.01077 -0.00824 -0.00038 -0.02958 21 3S 0.00343 0.13042 0.18454 0.10828 -0.19905 22 3PX 0.00111 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89 90 86 4YY 0.00132 87 4ZZ 0.00009 0.00089 88 4XY 0.00000 0.00000 0.00130 89 4XZ 0.00000 0.00000 0.00000 0.00044 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00010 0.00000 0.00006 0.00000 0.00000 92 2S 0.00107 0.00009 0.00015 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00002 0.00000 0.00006 0.00000 0.00000 100 2S -0.00024 0.00008 0.00032 0.00001 0.00000 101 12 H 1S -0.00102 -0.00072 0.00284 0.00023 0.00004 102 2S -0.00183 -0.00073 0.00065 0.00005 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21683 92 2S 0.11416 0.15951 93 8 H 1S 0.00000 0.00017 0.21301 94 2S 0.00015 0.00192 0.11495 0.16679 95 9 H 1S 0.00000 0.00000 -0.00003 -0.00154 0.21418 96 2S 0.00000 -0.00015 -0.00123 -0.00632 0.11420 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00005 -0.00065 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00102 0.00000 0.00000 0.00000 102 2S -0.00091 -0.00563 -0.00001 -0.00017 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00046 -0.00043 104 2S 0.00000 -0.00005 0.00046 0.00548 -0.00758 105 14 H 1S -0.00001 -0.00065 -0.00043 -0.00758 0.00000 106 2S -0.00076 -0.00271 -0.00719 -0.02267 0.00012 96 97 98 99 100 96 2S 0.15839 97 10 H 1S -0.00076 0.21683 98 2S -0.00271 0.11416 0.15951 99 11 H 1S 0.00000 -0.00001 -0.00102 0.21754 100 2S -0.00014 -0.00091 -0.00563 0.11603 0.16617 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00082 102 2S 0.00001 0.00000 -0.00016 -0.00082 -0.00412 103 13 H 1S -0.00719 0.00000 0.00017 0.00000 -0.00001 104 2S -0.02267 0.00015 0.00192 0.00000 -0.00017 105 14 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 106 2S 0.00106 0.00000 -0.00015 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21754 102 2S 0.11603 0.16617 103 13 H 1S 0.00000 0.00000 0.21301 104 2S 0.00000 0.00001 0.11495 0.16679 105 14 H 1S 0.00000 0.00000 -0.00003 -0.00154 0.21418 106 2S 0.00000 -0.00014 -0.00123 -0.00632 0.11420 106 106 2S 0.15839 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70819 3 2PX 0.74660 4 2PY 0.73950 5 2PZ 0.56639 6 3S 0.52843 7 3PX 0.17773 8 3PY 0.23345 9 3PZ 0.41768 10 4XX 0.00061 11 4YY 0.01392 12 4ZZ -0.02388 13 4XY 0.00956 14 4XZ 0.00670 15 4YZ 0.00182 16 2 C 1S 1.99209 17 2S 0.67957 18 2PX 0.70646 19 2PY 0.69336 20 2PZ 0.70842 21 3S 0.59895 22 3PX 0.30010 23 3PY 0.25674 24 3PZ 0.33749 25 4XX 0.00061 26 4YY -0.00258 27 4ZZ 0.00640 28 4XY 0.00979 29 4XZ 0.00713 30 4YZ 0.00530 31 3 C 1S 1.99209 32 2S 0.67957 33 2PX 0.70646 34 2PY 0.69336 35 2PZ 0.70842 36 3S 0.59896 37 3PX 0.30010 38 3PY 0.25675 39 3PZ 0.33749 40 4XX 0.00061 41 4YY -0.00258 42 4ZZ 0.00640 43 4XY 0.00979 44 4XZ 0.00713 45 4YZ 0.00530 46 4 C 1S 1.99186 47 2S 0.70819 48 2PX 0.74661 49 2PY 0.73950 50 2PZ 0.56640 51 3S 0.52842 52 3PX 0.17773 53 3PY 0.23344 54 3PZ 0.41768 55 4XX 0.00061 56 4YY 0.01392 57 4ZZ -0.02388 58 4XY 0.00956 59 4XZ 0.00670 60 4YZ 0.00182 61 5 C 1S 1.99184 62 2S 0.70837 63 2PX 0.76080 64 2PY 0.73434 65 2PZ 0.57778 66 3S 0.50171 67 3PX 0.19967 68 3PY 0.19936 69 3PZ 0.43311 70 4XX 0.01116 71 4YY 0.00135 72 4ZZ -0.02373 73 4XY 0.01177 74 4XZ 0.00373 75 4YZ 0.00530 76 6 C 1S 1.99184 77 2S 0.70837 78 2PX 0.76080 79 2PY 0.73434 80 2PZ 0.57777 81 3S 0.50172 82 3PX 0.19968 83 3PY 0.19936 84 3PZ 0.43312 85 4XX 0.01116 86 4YY 0.00135 87 4ZZ -0.02373 88 4XY 0.01178 89 4XZ 0.00373 90 4YZ 0.00530 91 7 H 1S 0.53325 92 2S 0.34186 93 8 H 1S 0.52383 94 2S 0.32857 95 9 H 1S 0.52697 96 2S 0.33316 97 10 H 1S 0.53325 98 2S 0.34186 99 11 H 1S 0.53372 100 2S 0.34368 101 12 H 1S 0.53372 102 2S 0.34368 103 13 H 1S 0.52383 104 2S 0.32857 105 14 H 1S 0.52697 106 2S 0.33316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922786 0.372527 -0.028674 -0.037661 -0.031663 0.670251 2 C 0.372527 5.040195 0.362480 -0.028673 -0.028929 -0.030630 3 C -0.028674 0.362480 5.040215 0.372523 -0.030628 -0.028932 4 C -0.037661 -0.028673 0.372523 4.922765 0.670265 -0.031661 5 C -0.031663 -0.028929 -0.030628 0.670265 4.825962 0.429154 6 C 0.670251 -0.030630 -0.028932 -0.031661 0.429154 4.825993 7 H 0.361650 -0.055439 0.004289 0.000227 0.005228 -0.035668 8 H -0.041572 0.360153 -0.035408 0.001169 0.003188 -0.006250 9 H 0.003499 -0.032526 0.365530 -0.030327 0.002296 0.000788 10 H 0.000227 0.004289 -0.055440 0.361651 -0.035669 0.005228 11 H 0.006190 -0.000089 0.006350 -0.049848 0.361993 -0.049165 12 H -0.049846 0.006349 -0.000089 0.006190 -0.049162 0.361992 13 H 0.001169 -0.035404 0.360147 -0.041567 -0.006248 0.003187 14 H -0.030328 0.365530 -0.032525 0.003498 0.000788 0.002297 7 8 9 10 11 12 1 C 0.361650 -0.041572 0.003499 0.000227 0.006190 -0.049846 2 C -0.055439 0.360153 -0.032526 0.004289 -0.000089 0.006349 3 C 0.004289 -0.035408 0.365530 -0.055440 0.006350 -0.000089 4 C 0.000227 0.001169 -0.030327 0.361651 -0.049848 0.006190 5 C 0.005228 0.003188 0.002296 -0.035669 0.361993 -0.049162 6 C -0.035668 -0.006250 0.000788 0.005228 -0.049165 0.361992 7 H 0.604658 0.002229 -0.000150 0.000012 -0.000167 -0.007567 8 H 0.002229 0.609691 -0.009110 -0.000053 0.000013 -0.000180 9 H -0.000150 -0.009110 0.600980 -0.004138 -0.000145 0.000009 10 H 0.000012 -0.000053 -0.004138 0.604659 -0.007568 -0.000167 11 H -0.000167 0.000013 -0.000145 -0.007568 0.615765 -0.005759 12 H -0.007567 -0.000180 0.000009 -0.000167 -0.005759 0.615759 13 H -0.000053 0.006398 -0.037880 0.002229 -0.000180 0.000013 14 H -0.004138 -0.037873 0.001302 -0.000150 0.000009 -0.000145 13 14 1 C 0.001169 -0.030328 2 C -0.035404 0.365530 3 C 0.360147 -0.032525 4 C -0.041567 0.003498 5 C -0.006248 0.000788 6 C 0.003187 0.002297 7 H -0.000053 -0.004138 8 H 0.006398 -0.037873 9 H -0.037880 0.001302 10 H 0.002229 -0.000150 11 H -0.000180 0.000009 12 H 0.000013 -0.000145 13 H 0.609697 -0.009108 14 H -0.009108 0.600971 Mulliken charges: 1 1 C -0.118554 2 C -0.299832 3 C -0.299838 4 C -0.118550 5 C -0.116574 6 C -0.116584 7 H 0.124889 8 H 0.147605 9 H 0.139872 10 H 0.124889 11 H 0.122601 12 H 0.122603 13 H 0.147601 14 H 0.139872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006335 2 C -0.012356 3 C -0.012365 4 C 0.006340 5 C 0.006027 6 C 0.006019 APT charges: 1 1 C -0.523235 2 C -0.867737 3 C -0.867776 4 C -0.523231 5 C -0.520002 6 C -0.520001 7 H 0.515286 8 H 0.399144 9 H 0.475302 10 H 0.515283 11 H 0.521243 12 H 0.521251 13 H 0.399173 14 H 0.475301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007950 2 C 0.006708 3 C 0.006699 4 C -0.007948 5 C 0.001240 6 C 0.001250 Electronic spatial extent (au): = 510.9044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4275 Y= 0.0000 Z= 0.0000 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1726 YY= -34.7569 ZZ= -38.5360 XY= 0.0001 XZ= 0.0002 YZ= -0.4006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6492 YY= 1.0650 ZZ= -2.7142 XY= 0.0001 XZ= 0.0002 YZ= -0.4006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6537 YYY= -0.0001 ZZZ= 0.0003 XYY= -0.6958 XXY= 0.0001 XXZ= 0.0001 XZZ= -2.9735 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.4079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9717 YYYY= -298.6445 ZZZZ= -58.1453 XXXY= 0.0005 XXXZ= 0.0015 YYYX= 0.0002 YYYZ= -3.7660 ZZZX= 0.0000 ZZZY= 1.5728 XXYY= -104.0383 XXZZ= -65.0882 YYZZ= -66.6055 XXYZ= -2.9565 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 2.183739923978D+02 E-N=-9.765326965239D+02 KE= 2.310712930583D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186319 15.882195 2 O -10.186119 15.887971 3 O -10.180663 15.878418 4 O -10.180659 15.878945 5 O -10.178183 15.878753 6 O -10.177863 15.886296 7 O -0.830327 1.424513 8 O -0.735722 1.479391 9 O -0.735379 1.570453 10 O -0.612216 1.435794 11 O -0.584462 1.399971 12 O -0.500035 0.935356 13 O -0.478309 1.209613 14 O -0.440866 1.000879 15 O -0.418730 1.378090 16 O -0.408694 1.207545 17 O -0.383869 1.203029 18 O -0.363566 1.065201 19 O -0.329085 1.375304 20 O -0.311841 1.341049 21 O -0.300708 1.026215 22 O -0.203245 1.190666 23 V -0.017216 1.267622 24 V 0.088378 1.112993 25 V 0.097563 1.114438 26 V 0.134105 0.915244 27 V 0.136993 1.050466 28 V 0.149957 1.000477 29 V 0.168564 1.266063 30 V 0.174838 1.226654 31 V 0.194432 1.177236 32 V 0.216034 1.086255 33 V 0.236952 1.438279 34 V 0.262707 1.660825 35 V 0.266420 1.447996 36 V 0.347026 1.431916 37 V 0.425289 1.886923 38 V 0.487089 1.512795 39 V 0.501687 1.713481 40 V 0.528894 1.953574 41 V 0.547200 1.769072 42 V 0.584233 2.162251 43 V 0.588229 1.974625 44 V 0.608567 2.151530 45 V 0.610815 2.059640 46 V 0.637011 2.108623 47 V 0.648299 2.477723 48 V 0.656149 2.009310 49 V 0.660845 2.312625 50 V 0.716854 2.239145 51 V 0.732894 2.198617 52 V 0.767239 2.558114 53 V 0.832925 2.604769 54 V 0.852464 2.738834 55 V 0.856926 2.494154 56 V 0.867496 2.719425 57 V 0.876760 2.633498 58 V 0.907079 2.702456 59 V 0.910157 2.464588 60 V 0.938445 2.609106 61 V 0.944760 2.675899 62 V 0.968014 2.497643 63 V 1.046750 2.081579 64 V 1.061017 2.260764 65 V 1.076409 2.200297 66 V 1.168302 2.278679 67 V 1.235445 2.286416 68 V 1.347780 2.475613 69 V 1.365456 2.406360 70 V 1.411451 2.460076 71 V 1.495034 2.629086 72 V 1.515406 2.709059 73 V 1.583121 2.714327 74 V 1.620875 2.787147 75 V 1.724137 3.066710 76 V 1.752885 2.803224 77 V 1.851412 3.071280 78 V 1.872452 3.152990 79 V 1.875251 3.142454 80 V 1.932560 3.326717 81 V 1.962310 3.505284 82 V 2.009118 3.468386 83 V 2.042860 3.295195 84 V 2.064038 3.407215 85 V 2.166079 3.491706 86 V 2.196649 3.570040 87 V 2.218102 3.541038 88 V 2.239628 3.488965 89 V 2.338468 3.662020 90 V 2.361729 3.714502 91 V 2.394900 3.749371 92 V 2.512801 3.905874 93 V 2.540040 4.147704 94 V 2.567639 3.887480 95 V 2.618686 4.105527 96 V 2.678646 4.283434 97 V 2.691500 4.612091 98 V 2.749259 4.434014 99 V 2.960374 4.843855 100 V 3.200534 4.950215 101 V 4.094904 10.158860 102 V 4.165723 10.207424 103 V 4.171290 10.224762 104 V 4.363667 10.191167 105 V 4.390817 10.253087 106 V 4.620394 10.358685 Total kinetic energy from orbitals= 2.310712930583D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.384 0.000 104.584 0.001 -1.644 50.835 Calling FoFJK, ICntrl= 100147 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 -0.001508953 -0.004611140 -0.003888632 2 6 0.008405445 -0.000053681 0.004647486 3 6 0.008415588 0.000060546 -0.004649654 4 6 -0.001478059 0.004625065 0.003888869 5 6 0.001073421 -0.000089790 0.001532396 6 6 0.001105803 0.000069581 -0.001528746 7 1 -0.004400781 -0.001346931 0.000329241 8 1 -0.000445679 0.000071293 -0.005055453 9 1 -0.004450335 -0.002302513 -0.004577629 10 1 -0.004402271 0.001347228 -0.000326931 11 1 0.001291962 0.003307698 -0.000439127 12 1 0.001290566 -0.003303298 0.000435213 13 1 -0.000451646 -0.000075431 0.005052630 14 1 -0.004445060 0.002301371 0.004580339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415588 RMS 0.003383747 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006623688 RMS 0.002403762 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00109 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02548 0.02627 0.03937 0.04029 0.04465 Eigenvalues --- 0.04978 0.07855 0.08257 0.09806 0.10529 Eigenvalues --- 0.11066 0.11517 0.12466 0.12607 0.18211 Eigenvalues --- 0.18296 0.20642 0.26497 0.28184 0.29031 Eigenvalues --- 0.30427 0.30709 0.31683 0.32254 0.33819 Eigenvalues --- 0.35903 0.35944 0.36036 0.36060 0.56714 Eigenvalues --- 0.57780 RFO step: Lambda=-2.48077531D-03 EMin= 1.08999933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04315852 RMS(Int)= 0.00114434 Iteration 2 RMS(Cart)= 0.00127240 RMS(Int)= 0.00042018 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00042018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83795 0.00596 0.00000 0.01817 0.01811 2.85606 R2 2.53656 -0.00179 0.00000 0.00043 0.00060 2.53715 R3 2.05390 0.00117 0.00000 0.00210 0.00210 2.05599 R4 2.91140 0.00332 0.00000 0.00349 0.00309 2.91449 R5 2.10149 -0.00500 0.00000 -0.01670 -0.01670 2.08478 R6 2.09248 -0.00662 0.00000 -0.02068 -0.02068 2.07181 R7 2.83796 0.00595 0.00000 0.01817 0.01810 2.85606 R8 2.09250 -0.00662 0.00000 -0.02069 -0.02069 2.07181 R9 2.10149 -0.00500 0.00000 -0.01670 -0.01670 2.08478 R10 2.53650 -0.00176 0.00000 0.00048 0.00065 2.53715 R11 2.05390 0.00117 0.00000 0.00210 0.00210 2.05599 R12 2.76790 0.00396 0.00000 0.00425 0.00450 2.77240 R13 2.05447 0.00026 0.00000 0.00102 0.00102 2.05549 R14 2.05447 0.00026 0.00000 0.00102 0.00102 2.05549 A1 2.12774 -0.00197 0.00000 -0.01735 -0.01808 2.10966 A2 2.01880 0.00546 0.00000 0.04494 0.04501 2.06382 A3 2.13620 -0.00351 0.00000 -0.02852 -0.02834 2.10786 A4 1.97866 0.00002 0.00000 -0.01238 -0.01382 1.96484 A5 1.88454 0.00055 0.00000 0.00880 0.00945 1.89399 A6 1.92575 -0.00070 0.00000 0.00151 0.00176 1.92751 A7 1.91217 0.00015 0.00000 0.00272 0.00289 1.91506 A8 1.90966 0.00066 0.00000 0.00308 0.00374 1.91339 A9 1.84836 -0.00073 0.00000 -0.00304 -0.00325 1.84511 A10 1.97868 0.00001 0.00000 -0.01240 -0.01384 1.96484 A11 1.90964 0.00067 0.00000 0.00309 0.00375 1.91339 A12 1.91221 0.00015 0.00000 0.00269 0.00286 1.91507 A13 1.92575 -0.00070 0.00000 0.00150 0.00175 1.92751 A14 1.88457 0.00055 0.00000 0.00878 0.00942 1.89400 A15 1.84827 -0.00073 0.00000 -0.00297 -0.00317 1.84510 A16 2.12775 -0.00197 0.00000 -0.01736 -0.01809 2.10966 A17 2.01877 0.00546 0.00000 0.04497 0.04504 2.06382 A18 2.13622 -0.00351 0.00000 -0.02854 -0.02836 2.10786 A19 2.10500 0.00167 0.00000 0.00415 0.00381 2.10881 A20 2.13634 -0.00443 0.00000 -0.02997 -0.02990 2.10644 A21 2.04184 0.00277 0.00000 0.02587 0.02594 2.06778 A22 2.10499 0.00167 0.00000 0.00416 0.00382 2.10881 A23 2.13631 -0.00443 0.00000 -0.02994 -0.02986 2.10644 A24 2.04189 0.00276 0.00000 0.02583 0.02590 2.06778 D1 -0.40842 -0.00058 0.00000 -0.06992 -0.06969 -0.47811 D2 1.71347 0.00001 0.00000 -0.06825 -0.06837 1.64509 D3 -2.55721 -0.00093 0.00000 -0.06612 -0.06594 -2.62315 D4 2.76439 0.00019 0.00000 -0.03667 -0.03610 2.72828 D5 -1.39692 0.00078 0.00000 -0.03500 -0.03478 -1.43170 D6 0.61559 -0.00016 0.00000 -0.03287 -0.03235 0.58324 D7 0.02734 -0.00014 0.00000 0.00418 0.00402 0.03136 D8 -3.11681 0.00057 0.00000 0.02625 0.02559 -3.09122 D9 3.13562 -0.00080 0.00000 -0.03000 -0.02911 3.10651 D10 -0.00853 -0.00008 0.00000 -0.00792 -0.00753 -0.01607 D11 0.56936 0.00121 0.00000 0.10009 0.10032 0.66968 D12 2.72699 0.00081 0.00000 0.09556 0.09561 2.82260 D13 -1.53706 0.00039 0.00000 0.09525 0.09553 -1.44153 D14 -1.53698 0.00039 0.00000 0.09518 0.09547 -1.44151 D15 0.62066 -0.00002 0.00000 0.09065 0.09076 0.71141 D16 2.63979 -0.00044 0.00000 0.09034 0.09068 2.73047 D17 2.72699 0.00081 0.00000 0.09557 0.09562 2.82261 D18 -1.39856 0.00040 0.00000 0.09104 0.09091 -1.30765 D19 0.62057 -0.00001 0.00000 0.09073 0.09084 0.71141 D20 -0.40831 -0.00058 0.00000 -0.07001 -0.06978 -0.47809 D21 2.76446 0.00019 0.00000 -0.03673 -0.03616 2.72831 D22 -2.55710 -0.00093 0.00000 -0.06620 -0.06602 -2.62312 D23 0.61567 -0.00016 0.00000 -0.03292 -0.03240 0.58327 D24 1.71366 0.00001 0.00000 -0.06841 -0.06853 1.64513 D25 -1.39676 0.00078 0.00000 -0.03513 -0.03490 -1.43166 D26 0.02722 -0.00014 0.00000 0.00427 0.00411 0.03134 D27 -3.11695 0.00058 0.00000 0.02637 0.02571 -3.09123 D28 3.13554 -0.00080 0.00000 -0.02994 -0.02905 3.10649 D29 -0.00863 -0.00008 0.00000 -0.00783 -0.00744 -0.01608 D30 0.18584 0.00064 0.00000 0.03251 0.03266 0.21849 D31 -2.95333 -0.00002 0.00000 0.01167 0.01163 -2.94170 D32 -2.95332 -0.00002 0.00000 0.01165 0.01160 -2.94171 D33 0.19070 -0.00069 0.00000 -0.00919 -0.00943 0.18128 Item Value Threshold Converged? Maximum Force 0.006624 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.155802 0.001800 NO RMS Displacement 0.043465 0.001200 NO Predicted change in Energy=-1.403232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112384 -1.424990 -0.077215 2 6 0 1.205642 -0.742564 0.207947 3 6 0 1.205631 0.742590 -0.207923 4 6 0 -0.112415 1.424988 0.077212 5 6 0 -1.258468 0.726113 0.104053 6 6 0 -1.258453 -0.726141 -0.104054 7 1 0 -0.116680 -2.506096 -0.199294 8 1 0 1.417597 -0.826983 1.287318 9 1 0 2.025288 1.266615 0.297595 10 1 0 -0.116737 2.506096 0.199269 11 1 0 -2.210681 1.227185 0.263281 12 1 0 -2.210654 -1.227233 -0.263290 13 1 0 1.417619 0.827024 -1.287286 14 1 0 2.025324 -1.266576 -0.297545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511362 0.000000 3 C 2.540207 1.542281 0.000000 4 C 2.854159 2.540206 1.511362 0.000000 5 C 2.444098 2.870478 2.483825 1.342604 0.000000 6 C 1.342604 2.483823 2.870482 2.444098 1.467089 7 H 1.087985 2.241523 3.507498 3.940799 3.441347 8 H 2.135511 1.103219 2.178126 2.979374 3.312635 9 H 3.457581 2.171787 1.096353 2.154861 3.333566 10 H 3.940800 3.507499 2.241521 1.087985 2.116827 11 H 3.398945 3.943886 3.482535 2.115766 1.087720 12 H 2.115767 3.482534 3.943890 3.398945 2.203896 13 H 2.979387 2.178133 1.103220 2.135514 3.017855 14 H 2.154863 1.096353 2.171791 3.457584 3.862044 6 7 8 9 10 6 C 0.000000 7 H 2.116827 0.000000 8 H 3.017836 2.717249 0.000000 9 H 3.862041 4.366724 2.394159 0.000000 10 H 3.441348 5.028013 3.827198 2.476742 0.000000 11 H 2.203895 4.305369 4.293328 4.236292 2.454447 12 H 1.087720 2.454447 3.965954 4.947431 4.305368 13 H 3.312660 3.827203 3.060119 1.753383 2.717237 14 H 3.333572 2.476741 1.753386 2.602162 4.366726 11 12 13 14 11 H 0.000000 12 H 2.510268 0.000000 13 H 3.965974 4.293355 0.000000 14 H 4.947434 4.236299 2.394170 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 0.118106 1.425817 -0.059918 2 6 0 -1.199958 0.740050 0.216934 3 6 0 -1.200024 -0.739947 -0.216930 4 6 0 0.117983 -1.425826 0.059909 5 6 0 1.264074 -0.727390 0.095235 6 6 0 1.264138 0.727283 -0.095230 7 1 0 0.122461 2.508324 -0.168867 8 1 0 -1.411916 0.811374 1.297249 9 1 0 -2.019713 -1.270026 0.282186 10 1 0 0.122247 -2.508336 0.168835 11 1 0 2.216259 -1.230409 0.248375 12 1 0 2.216366 1.230219 -0.248368 13 1 0 -1.412010 -0.811263 -1.297240 14 1 0 -2.019609 1.270202 -0.282165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0482929 5.0273798 2.6557076 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 218.3332896974 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= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002907 0.000002 0.000028 Ang= -0.33 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) = -233.418804001 A.U. after 10 cycles NFock= 10 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 0.000067203 -0.000277126 -0.000323190 2 6 0.000212293 0.000155346 -0.000034220 3 6 0.000212660 -0.000155172 0.000034083 4 6 0.000067731 0.000277202 0.000323019 5 6 -0.000074146 -0.000029876 -0.000033981 6 6 -0.000073464 0.000029737 0.000034012 7 1 -0.000151156 -0.000024422 -0.000079002 8 1 -0.000410426 0.000087704 0.000148230 9 1 0.000337085 0.000117507 -0.000240533 10 1 -0.000151254 0.000024386 0.000079513 11 1 0.000018691 0.000057277 -0.000020110 12 1 0.000018683 -0.000057162 0.000019825 13 1 -0.000410882 -0.000088121 -0.000148311 14 1 0.000336981 -0.000117280 0.000240666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410882 RMS 0.000180086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285838 RMS 0.000116053 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= -1.39D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0871D+00 Trust test= 9.88D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00702 0.01189 0.01731 0.01787 Eigenvalues --- 0.02548 0.02625 0.03937 0.04042 0.04465 Eigenvalues --- 0.04998 0.07854 0.08257 0.09810 0.10526 Eigenvalues --- 0.10947 0.11510 0.12464 0.12545 0.18197 Eigenvalues --- 0.18210 0.20621 0.26394 0.28180 0.28818 Eigenvalues --- 0.30426 0.30661 0.31681 0.32474 0.33686 Eigenvalues --- 0.35903 0.35926 0.36022 0.36060 0.56706 Eigenvalues --- 0.57796 RFO step: Lambda=-2.78091652D-04 EMin= 1.14200384D-03 Quartic linear search produced a step of 0.12031. Iteration 1 RMS(Cart)= 0.05562288 RMS(Int)= 0.00166203 Iteration 2 RMS(Cart)= 0.00192345 RMS(Int)= 0.00047074 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85606 0.00029 0.00218 -0.00123 0.00079 2.85685 R2 2.53715 0.00007 0.00007 0.00205 0.00234 2.53950 R3 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R4 2.91449 0.00015 0.00037 -0.00975 -0.00983 2.90466 R5 2.08478 0.00006 -0.00201 0.00408 0.00207 2.08686 R6 2.07181 0.00020 -0.00249 0.00291 0.00042 2.07223 R7 2.85606 0.00029 0.00218 -0.00123 0.00080 2.85685 R8 2.07181 0.00020 -0.00249 0.00291 0.00042 2.07223 R9 2.08478 0.00006 -0.00201 0.00408 0.00207 2.08686 R10 2.53715 0.00007 0.00008 0.00204 0.00234 2.53949 R11 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R12 2.77240 0.00009 0.00054 -0.00001 0.00092 2.77332 R13 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R14 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 A1 2.10966 -0.00008 -0.00217 -0.01038 -0.01357 2.09609 A2 2.06382 0.00021 0.00542 0.00397 0.00984 2.07366 A3 2.10786 -0.00013 -0.00341 0.00622 0.00329 2.11115 A4 1.96484 -0.00002 -0.00166 -0.01586 -0.01945 1.94539 A5 1.89399 -0.00005 0.00114 -0.00020 0.00141 1.89540 A6 1.92751 0.00000 0.00021 0.01029 0.01108 1.93860 A7 1.91506 0.00001 0.00035 -0.00390 -0.00331 1.91175 A8 1.91339 0.00005 0.00045 0.00454 0.00579 1.91918 A9 1.84511 0.00001 -0.00039 0.00641 0.00575 1.85086 A10 1.96484 -0.00002 -0.00167 -0.01586 -0.01945 1.94538 A11 1.91339 0.00005 0.00045 0.00454 0.00579 1.91918 A12 1.91507 0.00000 0.00034 -0.00390 -0.00332 1.91175 A13 1.92751 0.00000 0.00021 0.01030 0.01109 1.93860 A14 1.89400 -0.00005 0.00113 -0.00020 0.00140 1.89540 A15 1.84510 0.00001 -0.00038 0.00641 0.00575 1.85086 A16 2.10966 -0.00008 -0.00218 -0.01038 -0.01357 2.09609 A17 2.06382 0.00021 0.00542 0.00397 0.00984 2.07366 A18 2.10786 -0.00013 -0.00341 0.00622 0.00329 2.11115 A19 2.10881 0.00006 0.00046 -0.00376 -0.00380 2.10501 A20 2.10644 -0.00009 -0.00360 0.00601 0.00265 2.10909 A21 2.06778 0.00003 0.00312 -0.00225 0.00111 2.06889 A22 2.10881 0.00006 0.00046 -0.00376 -0.00379 2.10501 A23 2.10644 -0.00009 -0.00359 0.00600 0.00265 2.10909 A24 2.06778 0.00003 0.00312 -0.00224 0.00111 2.06889 D1 -0.47811 -0.00009 -0.00838 -0.06830 -0.07632 -0.55443 D2 1.64509 -0.00013 -0.00823 -0.08367 -0.09191 1.55318 D3 -2.62315 -0.00014 -0.00793 -0.07045 -0.07799 -2.70114 D4 2.72828 -0.00003 -0.00434 -0.06513 -0.06921 2.65907 D5 -1.43170 -0.00006 -0.00418 -0.08050 -0.08481 -1.51651 D6 0.58324 -0.00008 -0.00389 -0.06728 -0.07088 0.51236 D7 0.03136 0.00000 0.00048 0.00326 0.00371 0.03507 D8 -3.09122 0.00004 0.00308 0.00335 0.00622 -3.08500 D9 3.10651 -0.00005 -0.00350 -0.00010 -0.00332 3.10319 D10 -0.01607 -0.00001 -0.00091 0.00000 -0.00081 -0.01688 D11 0.66968 0.00014 0.01207 0.09749 0.10951 0.77919 D12 2.82260 0.00016 0.01150 0.10299 0.11435 2.93695 D13 -1.44153 0.00020 0.01149 0.11107 0.12271 -1.31882 D14 -1.44151 0.00020 0.01149 0.11107 0.12270 -1.31882 D15 0.71141 0.00023 0.01092 0.11656 0.12754 0.83895 D16 2.73047 0.00027 0.01091 0.12465 0.13589 2.86637 D17 2.82261 0.00016 0.01150 0.10298 0.11435 2.93695 D18 -1.30765 0.00019 0.01094 0.10847 0.11919 -1.18846 D19 0.71141 0.00023 0.01093 0.11656 0.12754 0.83895 D20 -0.47809 -0.00009 -0.00839 -0.06831 -0.07634 -0.55443 D21 2.72831 -0.00003 -0.00435 -0.06514 -0.06923 2.65907 D22 -2.62312 -0.00014 -0.00794 -0.07047 -0.07802 -2.70114 D23 0.58327 -0.00008 -0.00390 -0.06730 -0.07091 0.51236 D24 1.64513 -0.00013 -0.00824 -0.08369 -0.09195 1.55318 D25 -1.43166 -0.00006 -0.00420 -0.08052 -0.08484 -1.51650 D26 0.03134 0.00000 0.00049 0.00327 0.00374 0.03507 D27 -3.09123 0.00004 0.00309 0.00335 0.00623 -3.08500 D28 3.10649 -0.00005 -0.00349 -0.00009 -0.00330 3.10319 D29 -0.01608 -0.00001 -0.00090 -0.00001 -0.00080 -0.01688 D30 0.21849 0.00005 0.00393 0.03268 0.03639 0.25488 D31 -2.94170 0.00001 0.00140 0.03267 0.03396 -2.90775 D32 -2.94171 0.00001 0.00140 0.03269 0.03397 -2.90774 D33 0.18128 -0.00003 -0.00113 0.03268 0.03154 0.21281 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.188911 0.001800 NO RMS Displacement 0.056035 0.001200 NO Predicted change in Energy=-1.892259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101243 -1.421972 -0.102005 2 6 0 1.200268 -0.731279 0.236369 3 6 0 1.200257 0.731305 -0.236343 4 6 0 -0.101274 1.421970 0.102012 5 6 0 -1.248490 0.722579 0.127688 6 6 0 -1.248474 -0.722604 -0.127700 7 1 0 -0.098810 -2.498881 -0.255334 8 1 0 1.343029 -0.765605 1.330882 9 1 0 2.054263 1.264991 0.197628 10 1 0 -0.098866 2.498879 0.255338 11 1 0 -2.198694 1.216663 0.318058 12 1 0 -2.198665 -1.216708 -0.318084 13 1 0 1.343036 0.765637 -1.330853 14 1 0 2.054291 -1.264948 -0.197588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511782 0.000000 3 C 2.519633 1.537077 0.000000 4 C 2.851251 2.519632 1.511782 0.000000 5 C 2.442956 2.849900 2.475674 1.343842 0.000000 6 C 1.343844 2.475674 2.849902 2.442956 1.467575 7 H 1.087772 2.248064 3.481671 3.937102 3.441842 8 H 2.137734 1.104317 2.171938 2.895102 3.221543 9 H 3.457710 2.171613 1.096575 2.163360 3.347728 10 H 3.937102 3.481670 2.248063 1.087772 2.119711 11 H 3.396786 3.918430 3.477902 2.118490 1.087772 12 H 2.118490 3.477902 3.918432 3.396785 2.205080 13 H 2.895107 2.171940 1.104317 2.137734 2.974088 14 H 2.163358 1.096575 2.171612 3.457709 3.868389 6 7 8 9 10 6 C 0.000000 7 H 2.119712 0.000000 8 H 2.974088 2.756669 0.000000 9 H 3.868391 4.359774 2.431757 0.000000 10 H 3.441841 5.023782 3.727293 2.482292 0.000000 11 H 2.205079 4.306223 4.183181 4.254937 2.461156 12 H 1.087772 2.461157 3.932706 4.950978 4.306223 13 H 3.221546 3.727296 3.070755 1.758253 2.756666 14 H 3.347727 2.482291 1.758254 2.560622 4.359773 11 12 13 14 11 H 0.000000 12 H 2.515149 0.000000 13 H 3.932707 4.183185 0.000000 14 H 4.950976 4.254936 2.431759 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 0.110506 1.424061 -0.066727 2 6 0 -1.191026 0.725228 0.254412 3 6 0 -1.191051 -0.725188 -0.254412 4 6 0 0.110458 -1.424064 0.066728 5 6 0 1.257694 -0.725556 0.109742 6 6 0 1.257719 0.725514 -0.109742 7 1 0 0.108104 2.504440 -0.193313 8 1 0 -1.333795 0.732415 1.349438 9 1 0 -2.045075 -1.269445 0.166190 10 1 0 0.108019 -2.504443 0.193311 11 1 0 2.207882 -1.224234 0.287813 12 1 0 2.207924 1.224159 -0.287812 13 1 0 -1.333822 -0.732374 -1.349438 14 1 0 -2.045031 1.269514 -0.166189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0620172 5.0522797 2.6877257 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 218.7572320688 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= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003921 0.000001 -0.000013 Ang= -0.45 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) = -233.418865688 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 -0.000400504 -0.000136017 0.000572417 2 6 0.000810722 -0.000532765 -0.000498232 3 6 0.000810575 0.000532808 0.000498141 4 6 -0.000399258 0.000137015 -0.000572717 5 6 0.000079779 -0.000094473 -0.000023129 6 6 0.000081015 0.000093651 0.000023356 7 1 -0.000180681 -0.000025781 -0.000023846 8 1 -0.000083411 0.000030822 -0.000361111 9 1 -0.000280427 0.000135222 0.000033894 10 1 -0.000180738 0.000025806 0.000023995 11 1 0.000053337 0.000076467 0.000038815 12 1 0.000053295 -0.000076382 -0.000038913 13 1 -0.000083525 -0.000031066 0.000361066 14 1 -0.000280179 -0.000135307 -0.000033734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810722 RMS 0.000307976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605128 RMS 0.000176747 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 2 3 DE= -6.17D-05 DEPred=-1.89D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01733 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04071 0.04464 Eigenvalues --- 0.05046 0.07853 0.08254 0.09818 0.10517 Eigenvalues --- 0.10921 0.11506 0.12463 0.12526 0.18139 Eigenvalues --- 0.18208 0.20546 0.26437 0.28170 0.28803 Eigenvalues --- 0.30424 0.30647 0.31677 0.32440 0.33628 Eigenvalues --- 0.35903 0.35923 0.36020 0.36059 0.56678 Eigenvalues --- 0.57787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03355132D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57028 0.42972 Iteration 1 RMS(Cart)= 0.02400918 RMS(Int)= 0.00028158 Iteration 2 RMS(Cart)= 0.00033617 RMS(Int)= 0.00009744 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85685 0.00035 -0.00034 0.00125 0.00094 2.85779 R2 2.53950 -0.00010 -0.00101 -0.00006 -0.00111 2.53839 R3 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R4 2.90466 0.00061 0.00423 0.00129 0.00561 2.91027 R5 2.08686 -0.00037 -0.00089 -0.00049 -0.00138 2.08548 R6 2.07223 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R7 2.85685 0.00035 -0.00034 0.00125 0.00094 2.85779 R8 2.07223 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R9 2.08686 -0.00037 -0.00089 -0.00049 -0.00138 2.08548 R10 2.53949 -0.00010 -0.00101 -0.00005 -0.00111 2.53839 R11 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R12 2.77332 -0.00002 -0.00040 -0.00028 -0.00075 2.77256 R13 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R14 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 A1 2.09609 0.00000 0.00583 0.00020 0.00625 2.10234 A2 2.07366 0.00018 -0.00423 0.00125 -0.00308 2.07057 A3 2.11115 -0.00018 -0.00142 -0.00143 -0.00295 2.10820 A4 1.94539 0.00000 0.00836 0.00026 0.00902 1.95440 A5 1.89540 -0.00016 -0.00060 -0.00275 -0.00343 1.89197 A6 1.93860 -0.00002 -0.00476 0.00087 -0.00403 1.93456 A7 1.91175 -0.00012 0.00142 -0.00154 -0.00015 1.91160 A8 1.91918 0.00026 -0.00249 0.00220 -0.00045 1.91873 A9 1.85086 0.00003 -0.00247 0.00088 -0.00154 1.84932 A10 1.94538 0.00000 0.00836 0.00026 0.00902 1.95440 A11 1.91918 0.00026 -0.00249 0.00221 -0.00045 1.91873 A12 1.91175 -0.00012 0.00142 -0.00155 -0.00016 1.91160 A13 1.93860 -0.00003 -0.00477 0.00087 -0.00403 1.93456 A14 1.89540 -0.00016 -0.00060 -0.00276 -0.00343 1.89197 A15 1.85086 0.00003 -0.00247 0.00088 -0.00154 1.84932 A16 2.09609 0.00000 0.00583 0.00020 0.00625 2.10234 A17 2.07366 0.00019 -0.00423 0.00125 -0.00308 2.07057 A18 2.11115 -0.00018 -0.00142 -0.00143 -0.00295 2.10820 A19 2.10501 0.00014 0.00163 0.00042 0.00216 2.10717 A20 2.10909 -0.00017 -0.00114 -0.00103 -0.00222 2.10687 A21 2.06889 0.00003 -0.00048 0.00061 0.00008 2.06897 A22 2.10501 0.00014 0.00163 0.00042 0.00216 2.10717 A23 2.10909 -0.00017 -0.00114 -0.00103 -0.00222 2.10687 A24 2.06889 0.00003 -0.00048 0.00061 0.00008 2.06897 D1 -0.55443 0.00030 0.03279 0.00157 0.03431 -0.52012 D2 1.55318 0.00005 0.03950 -0.00200 0.03750 1.59068 D3 -2.70114 -0.00002 0.03351 -0.00208 0.03135 -2.66979 D4 2.65907 0.00023 0.02974 0.00125 0.03096 2.69003 D5 -1.51651 -0.00003 0.03644 -0.00232 0.03415 -1.48236 D6 0.51236 -0.00010 0.03046 -0.00240 0.02801 0.54036 D7 0.03507 -0.00003 -0.00160 0.00018 -0.00142 0.03365 D8 -3.08500 -0.00008 -0.00267 0.00016 -0.00249 -3.08749 D9 3.10319 0.00007 0.00143 0.00062 0.00201 3.10520 D10 -0.01688 0.00002 0.00035 0.00060 0.00094 -0.01594 D11 0.77919 -0.00045 -0.04706 -0.00251 -0.04957 0.72962 D12 2.93695 -0.00029 -0.04914 0.00036 -0.04875 2.88820 D13 -1.31882 -0.00017 -0.05273 0.00179 -0.05097 -1.36978 D14 -1.31882 -0.00017 -0.05273 0.00179 -0.05097 -1.36978 D15 0.83895 -0.00001 -0.05481 0.00466 -0.05015 0.78880 D16 2.86637 0.00011 -0.05840 0.00609 -0.05236 2.81400 D17 2.93695 -0.00029 -0.04914 0.00036 -0.04875 2.88820 D18 -1.18846 -0.00014 -0.05122 0.00323 -0.04794 -1.23640 D19 0.83895 -0.00001 -0.05481 0.00466 -0.05015 0.78880 D20 -0.55443 0.00030 0.03280 0.00156 0.03431 -0.52012 D21 2.65907 0.00023 0.02975 0.00124 0.03096 2.69003 D22 -2.70114 -0.00002 0.03353 -0.00209 0.03135 -2.66979 D23 0.51236 -0.00010 0.03047 -0.00242 0.02800 0.54036 D24 1.55318 0.00005 0.03951 -0.00202 0.03749 1.59068 D25 -1.51650 -0.00003 0.03646 -0.00234 0.03414 -1.48236 D26 0.03507 -0.00003 -0.00161 0.00019 -0.00142 0.03366 D27 -3.08500 -0.00008 -0.00268 0.00017 -0.00249 -3.08748 D28 3.10319 0.00007 0.00142 0.00063 0.00201 3.10520 D29 -0.01688 0.00002 0.00035 0.00061 0.00094 -0.01594 D30 0.25488 -0.00007 -0.01564 -0.00108 -0.01668 0.23820 D31 -2.90775 -0.00002 -0.01459 -0.00109 -0.01566 -2.92341 D32 -2.90774 -0.00002 -0.01460 -0.00108 -0.01566 -2.92341 D33 0.21281 0.00002 -0.01355 -0.00109 -0.01464 0.19817 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.080280 0.001800 NO RMS Displacement 0.023983 0.001200 NO Predicted change in Energy=-5.520057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106142 -1.423693 -0.091512 2 6 0 1.203930 -0.736942 0.223248 3 6 0 1.203918 0.736968 -0.223221 4 6 0 -0.106173 1.423692 0.091518 5 6 0 -1.252609 0.724146 0.117234 6 6 0 -1.252592 -0.724171 -0.117246 7 1 0 -0.108738 -2.502506 -0.231793 8 1 0 1.373527 -0.792463 1.312312 9 1 0 2.043831 1.267913 0.240110 10 1 0 -0.108794 2.502505 0.231799 11 1 0 -2.203475 1.222106 0.293602 12 1 0 -2.203445 -1.222151 -0.293630 13 1 0 1.373530 0.792493 -1.312283 14 1 0 2.043861 -1.267869 -0.240070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512279 0.000000 3 C 2.530229 1.540047 0.000000 4 C 2.853261 2.530229 1.512279 0.000000 5 C 2.443599 2.860174 2.480040 1.343257 0.000000 6 C 1.343257 2.480040 2.860175 2.443599 1.467176 7 H 1.087898 2.246636 3.495330 3.939488 3.441155 8 H 2.135086 1.103588 2.173888 2.931073 3.259587 9 H 3.460794 2.173743 1.096372 2.160755 3.343246 10 H 3.939488 3.495330 2.246637 1.087898 2.117545 11 H 3.398143 3.931059 3.480344 2.116637 1.087758 12 H 2.116637 3.480344 3.931060 3.398143 2.204761 13 H 2.931073 2.173888 1.103588 2.135086 2.990785 14 H 2.160755 1.096372 2.173743 3.460794 3.868139 6 7 8 9 10 6 C 0.000000 7 H 2.117545 0.000000 8 H 2.990786 2.739638 0.000000 9 H 3.868140 4.367185 2.417452 0.000000 10 H 3.441155 5.026435 3.771153 2.481548 0.000000 11 H 2.204761 4.305427 4.229800 4.247890 2.455795 12 H 1.087758 2.455795 3.944415 4.952237 4.305427 13 H 3.259586 3.771153 3.066037 1.756488 2.739638 14 H 3.343246 2.481548 1.756488 2.580845 4.367185 11 12 13 14 11 H 0.000000 12 H 2.513809 0.000000 13 H 3.944414 4.229799 0.000000 14 H 4.952237 4.247890 2.417452 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 0.114167 1.425196 -0.063948 2 6 0 -1.195915 0.732500 0.237453 3 6 0 -1.195919 -0.732494 -0.237453 4 6 0 0.114161 -1.425197 0.063949 5 6 0 1.260605 -0.726295 0.103205 6 6 0 1.260609 0.726289 -0.103205 7 1 0 0.116778 2.506522 -0.183327 8 1 0 -1.365521 0.766939 1.327387 9 1 0 -2.035843 -1.272295 0.215510 10 1 0 0.116767 -2.506522 0.183328 11 1 0 2.211464 -1.227587 0.269911 12 1 0 2.211470 1.227577 -0.269912 13 1 0 -1.365523 -0.766932 -1.327387 14 1 0 -2.035836 1.272304 -0.215511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0536930 5.0394318 2.6717907 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 218.5302381776 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: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001755 0.000000 -0.000007 Ang= 0.20 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) = -233.418910783 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000039714 0.000004607 -0.000085150 2 6 -0.000070805 0.000097441 0.000126079 3 6 -0.000070948 -0.000097501 -0.000126079 4 6 0.000039691 -0.000004592 0.000085136 5 6 -0.000002443 0.000010354 -0.000000414 6 6 -0.000002485 -0.000010327 0.000000410 7 1 0.000010932 -0.000000852 -0.000001022 8 1 0.000014861 -0.000014724 0.000025230 9 1 0.000010364 -0.000012688 -0.000017068 10 1 0.000010936 0.000000860 0.000001015 11 1 -0.000002537 -0.000004039 -0.000003447 12 1 -0.000002541 0.000004032 0.000003461 13 1 0.000014897 0.000014735 -0.000025218 14 1 0.000010363 0.000012693 0.000017067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126079 RMS 0.000044277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068782 RMS 0.000020324 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= -4.51D-05 DEPred=-5.52D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7575D-01 Trust test= 8.17D-01 RLast= 1.92D-01 DXMaxT set to 5.76D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00275 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04137 0.04464 Eigenvalues --- 0.05151 0.07845 0.08255 0.09840 0.10522 Eigenvalues --- 0.10915 0.11508 0.12463 0.12532 0.18168 Eigenvalues --- 0.18209 0.20586 0.26475 0.28176 0.28816 Eigenvalues --- 0.30425 0.30648 0.31679 0.32458 0.33656 Eigenvalues --- 0.35903 0.35922 0.36021 0.36060 0.56693 Eigenvalues --- 0.57791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72987432D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88420 0.11893 -0.00313 Iteration 1 RMS(Cart)= 0.00300370 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 -0.00002 -0.00011 0.00010 -0.00001 2.85779 R2 2.53839 0.00000 0.00014 -0.00002 0.00012 2.53850 R3 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R4 2.91027 -0.00006 -0.00068 0.00002 -0.00065 2.90962 R5 2.08548 0.00003 0.00017 -0.00008 0.00008 2.08556 R6 2.07184 -0.00001 0.00005 -0.00006 -0.00001 2.07183 R7 2.85779 -0.00002 -0.00011 0.00010 -0.00001 2.85779 R8 2.07184 -0.00001 0.00005 -0.00006 -0.00001 2.07183 R9 2.08548 0.00003 0.00017 -0.00008 0.00008 2.08556 R10 2.53839 0.00000 0.00014 -0.00002 0.00012 2.53850 R11 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R12 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R13 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10234 0.00000 -0.00077 -0.00002 -0.00077 2.10157 A2 2.07057 -0.00001 0.00039 0.00011 0.00049 2.07106 A3 2.10820 0.00001 0.00035 -0.00008 0.00026 2.10846 A4 1.95440 -0.00001 -0.00111 -0.00006 -0.00113 1.95327 A5 1.89197 0.00002 0.00040 0.00008 0.00047 1.89244 A6 1.93456 -0.00001 0.00050 -0.00020 0.00029 1.93485 A7 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A8 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A9 1.84932 -0.00001 0.00020 -0.00003 0.00017 1.84949 A10 1.95440 -0.00001 -0.00111 -0.00006 -0.00113 1.95327 A11 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A12 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A13 1.93456 -0.00001 0.00050 -0.00020 0.00029 1.93485 A14 1.89197 0.00002 0.00040 0.00008 0.00047 1.89244 A15 1.84932 -0.00001 0.00020 -0.00003 0.00017 1.84949 A16 2.10234 0.00000 -0.00077 -0.00002 -0.00077 2.10157 A17 2.07057 -0.00001 0.00039 0.00011 0.00049 2.07106 A18 2.10820 0.00001 0.00035 -0.00008 0.00026 2.10846 A19 2.10717 -0.00001 -0.00026 0.00000 -0.00026 2.10691 A20 2.10687 0.00001 0.00027 -0.00006 0.00020 2.10707 A21 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A22 2.10717 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A23 2.10687 0.00001 0.00027 -0.00006 0.00020 2.10707 A24 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 D1 -0.52012 -0.00005 -0.00421 -0.00013 -0.00435 -0.52447 D2 1.59068 0.00000 -0.00463 0.00006 -0.00456 1.58611 D3 -2.66979 -0.00001 -0.00387 -0.00004 -0.00392 -2.67371 D4 2.69003 -0.00004 -0.00380 -0.00030 -0.00411 2.68592 D5 -1.48236 0.00001 -0.00422 -0.00011 -0.00433 -1.48669 D6 0.54036 0.00001 -0.00346 -0.00022 -0.00369 0.53668 D7 0.03365 0.00000 0.00018 -0.00009 0.00009 0.03374 D8 -3.08749 0.00001 0.00031 -0.00014 0.00017 -3.08731 D9 3.10520 -0.00001 -0.00024 0.00010 -0.00015 3.10505 D10 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D11 0.72962 0.00007 0.00608 0.00021 0.00630 0.73591 D12 2.88820 0.00004 0.00600 -0.00003 0.00597 2.89417 D13 -1.36978 0.00003 0.00629 0.00005 0.00634 -1.36345 D14 -1.36978 0.00003 0.00629 0.00006 0.00634 -1.36344 D15 0.78880 0.00000 0.00621 -0.00019 0.00601 0.79481 D16 2.81400 -0.00002 0.00649 -0.00010 0.00638 2.82038 D17 2.88820 0.00004 0.00600 -0.00003 0.00597 2.89417 D18 -1.23640 0.00001 0.00592 -0.00028 0.00565 -1.23075 D19 0.78880 0.00000 0.00621 -0.00019 0.00601 0.79481 D20 -0.52012 -0.00005 -0.00421 -0.00013 -0.00435 -0.52447 D21 2.69003 -0.00004 -0.00380 -0.00030 -0.00411 2.68592 D22 -2.66979 -0.00001 -0.00387 -0.00004 -0.00392 -2.67371 D23 0.54036 0.00001 -0.00346 -0.00022 -0.00369 0.53668 D24 1.59068 0.00000 -0.00463 0.00007 -0.00456 1.58611 D25 -1.48236 0.00001 -0.00422 -0.00011 -0.00433 -1.48669 D26 0.03366 0.00000 0.00018 -0.00009 0.00009 0.03374 D27 -3.08748 0.00001 0.00031 -0.00014 0.00017 -3.08731 D28 3.10520 -0.00001 -0.00024 0.00010 -0.00015 3.10505 D29 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D30 0.23820 0.00002 0.00205 0.00021 0.00226 0.24046 D31 -2.92341 0.00001 0.00192 0.00026 0.00218 -2.92123 D32 -2.92341 0.00001 0.00192 0.00026 0.00218 -2.92123 D33 0.19817 0.00000 0.00179 0.00031 0.00210 0.20027 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010122 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-9.538273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105554 -1.423497 -0.092749 2 6 0 1.203529 -0.736236 0.224977 3 6 0 1.203517 0.736262 -0.224950 4 6 0 -0.105585 1.423496 0.092755 5 6 0 -1.252091 0.723951 0.118551 6 6 0 -1.252074 -0.723976 -0.118563 7 1 0 -0.107643 -2.502070 -0.234792 8 1 0 1.369850 -0.789129 1.314722 9 1 0 2.045065 1.267754 0.234754 10 1 0 -0.107699 2.502069 0.234797 11 1 0 -2.202833 1.221477 0.296814 12 1 0 -2.202803 -1.221522 -0.296841 13 1 0 1.369855 0.789158 -1.314693 14 1 0 2.045095 -1.267710 -0.234714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512275 0.000000 3 C 2.528973 1.539702 0.000000 4 C 2.853030 2.528973 1.512275 0.000000 5 C 2.443507 2.858940 2.479547 1.343318 0.000000 6 C 1.343318 2.479547 2.858940 2.443507 1.467213 7 H 1.087888 2.246938 3.493713 3.939208 3.441195 8 H 2.135466 1.103633 2.173723 2.926742 3.254967 9 H 3.460528 2.173535 1.096364 2.160952 3.343720 10 H 3.939208 3.493713 2.246938 1.087888 2.117747 11 H 3.397974 3.929517 3.480071 2.116814 1.087760 12 H 2.116814 3.480071 3.929517 3.397974 2.204829 13 H 2.926742 2.173723 1.103633 2.135466 2.988819 14 H 2.160952 1.096364 2.173535 3.460528 3.868197 6 7 8 9 10 6 C 0.000000 7 H 2.117747 0.000000 8 H 2.988818 2.741924 0.000000 9 H 3.868197 4.366486 2.419300 0.000000 10 H 3.441195 5.026124 3.765816 2.481517 0.000000 11 H 2.204829 4.305489 4.224067 4.248604 2.456288 12 H 1.087760 2.456288 3.943089 4.952118 4.305489 13 H 3.254967 3.765816 3.066727 1.756630 2.741924 14 H 3.343720 2.481517 1.756630 2.578561 4.366486 11 12 13 14 11 H 0.000000 12 H 2.514094 0.000000 13 H 3.943089 4.224067 0.000000 14 H 4.952118 4.248604 2.419300 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 0.113737 1.425066 -0.064275 2 6 0 -1.195356 0.731604 0.239638 3 6 0 -1.195356 -0.731604 -0.239638 4 6 0 0.113736 -1.425066 0.064274 5 6 0 1.260249 -0.726189 0.104059 6 6 0 1.260249 0.726189 -0.104059 7 1 0 0.115838 2.506264 -0.184725 8 1 0 -1.361685 0.762702 1.330222 9 1 0 -2.036914 -1.272171 0.209342 10 1 0 0.115837 -2.506264 0.184725 11 1 0 2.210985 -1.227190 0.272347 12 1 0 2.210986 1.227189 -0.272347 13 1 0 -1.361686 -0.762701 -1.330222 14 1 0 -2.036913 1.272172 -0.209342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546169 5.0408989 2.6737016 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 218.5566040075 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: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 0.000000 -0.000001 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) = -233.418911863 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000001365 0.000000835 -0.000005140 2 6 -0.000003385 0.000007946 0.000007646 3 6 -0.000003388 -0.000007941 -0.000007644 4 6 0.000001364 -0.000000843 0.000005143 5 6 0.000000197 0.000001632 -0.000001326 6 6 0.000000190 -0.000001629 0.000001323 7 1 0.000000463 -0.000000259 0.000001898 8 1 -0.000000292 0.000000804 0.000003056 9 1 0.000001802 -0.000000167 -0.000002628 10 1 0.000000464 0.000000259 -0.000001897 11 1 -0.000000144 0.000000181 -0.000001533 12 1 -0.000000144 -0.000000180 0.000001532 13 1 -0.000000294 -0.000000807 -0.000003056 14 1 0.000001802 0.000000170 0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007946 RMS 0.000003032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005386 RMS 0.000001406 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= -1.08D-06 DEPred=-9.54D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 9.6829D-01 7.1608D-02 Trust test= 1.13D+00 RLast= 2.39D-02 DXMaxT set to 5.76D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04152 0.04464 Eigenvalues --- 0.05185 0.07832 0.08255 0.09843 0.10521 Eigenvalues --- 0.10904 0.11508 0.12463 0.12532 0.18169 Eigenvalues --- 0.18209 0.20581 0.26438 0.28175 0.28799 Eigenvalues --- 0.30425 0.30639 0.31679 0.32468 0.33662 Eigenvalues --- 0.35903 0.35921 0.36021 0.36060 0.56692 Eigenvalues --- 0.57790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05575 -0.05427 0.00146 -0.00294 Iteration 1 RMS(Cart)= 0.00029627 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R2 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90962 -0.00001 -0.00006 -0.00001 -0.00006 2.90955 R5 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R6 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R7 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R8 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R9 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R10 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A2 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A3 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A4 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A5 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A6 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A7 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A8 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A9 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A10 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A11 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A12 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A13 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A14 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A15 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A16 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A17 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A18 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A19 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A20 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A21 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A22 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A23 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A24 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 D1 -0.52447 0.00000 -0.00042 0.00000 -0.00042 -0.52489 D2 1.58611 0.00000 -0.00047 0.00000 -0.00047 1.58564 D3 -2.67371 0.00000 -0.00040 0.00000 -0.00041 -2.67411 D4 2.68592 0.00000 -0.00039 0.00000 -0.00039 2.68553 D5 -1.48669 0.00000 -0.00044 0.00000 -0.00044 -1.48713 D6 0.53668 0.00000 -0.00037 0.00000 -0.00037 0.53630 D7 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D8 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D9 3.10505 0.00000 -0.00001 0.00001 -0.00001 3.10504 D10 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D11 0.73591 0.00000 0.00060 0.00000 0.00060 0.73651 D12 2.89417 0.00000 0.00060 0.00000 0.00059 2.89477 D13 -1.36345 0.00000 0.00064 0.00000 0.00064 -1.36281 D14 -1.36344 0.00000 0.00064 0.00000 0.00064 -1.36281 D15 0.79481 0.00000 0.00064 0.00000 0.00063 0.79545 D16 2.82038 0.00000 0.00068 0.00000 0.00068 2.82106 D17 2.89417 0.00000 0.00060 0.00000 0.00059 2.89477 D18 -1.23075 0.00000 0.00059 -0.00001 0.00059 -1.23016 D19 0.79481 0.00000 0.00064 0.00000 0.00063 0.79545 D20 -0.52447 0.00000 -0.00042 0.00000 -0.00042 -0.52489 D21 2.68592 0.00000 -0.00039 0.00000 -0.00039 2.68553 D22 -2.67371 0.00000 -0.00040 0.00000 -0.00041 -2.67411 D23 0.53668 0.00000 -0.00037 0.00000 -0.00037 0.53630 D24 1.58611 0.00000 -0.00047 -0.00001 -0.00047 1.58564 D25 -1.48669 0.00000 -0.00044 0.00000 -0.00044 -1.48713 D26 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D27 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D28 3.10505 0.00000 -0.00001 0.00001 -0.00001 3.10504 D29 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D30 0.24046 0.00000 0.00021 -0.00001 0.00020 0.24066 D31 -2.92123 0.00000 0.00020 -0.00001 0.00019 -2.92104 D32 -2.92123 0.00000 0.00020 -0.00001 0.00019 -2.92104 D33 0.20027 0.00000 0.00019 0.00000 0.00018 0.20045 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-7.582112D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6631 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9142 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.429 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.8589 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5346 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.943 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9679 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9142 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.943 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.5346 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8589 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.429 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9679 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4113 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6631 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8061 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7172 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7264 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5463 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7172 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7264 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5463 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0497 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8776 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -153.1923 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 153.892 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -85.1808 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 30.7494 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9332 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -176.8901 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.9063 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.1647 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 165.8239 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -78.1196 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.1196 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 45.5395 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 161.596 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 165.8239 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -70.517 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 45.5395 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0497 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 153.892 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -153.1922 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 30.7494 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 90.8776 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -85.1808 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9332 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -176.8901 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 177.9063 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7775 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -167.3739 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -167.3739 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 11.4746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105554 -1.423497 -0.092749 2 6 0 1.203529 -0.736236 0.224977 3 6 0 1.203517 0.736262 -0.224950 4 6 0 -0.105585 1.423496 0.092755 5 6 0 -1.252091 0.723951 0.118551 6 6 0 -1.252074 -0.723976 -0.118563 7 1 0 -0.107643 -2.502070 -0.234792 8 1 0 1.369850 -0.789129 1.314722 9 1 0 2.045065 1.267754 0.234754 10 1 0 -0.107699 2.502069 0.234797 11 1 0 -2.202833 1.221477 0.296814 12 1 0 -2.202803 -1.221522 -0.296841 13 1 0 1.369855 0.789158 -1.314693 14 1 0 2.045095 -1.267710 -0.234714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512275 0.000000 3 C 2.528973 1.539702 0.000000 4 C 2.853030 2.528973 1.512275 0.000000 5 C 2.443507 2.858940 2.479547 1.343318 0.000000 6 C 1.343318 2.479547 2.858940 2.443507 1.467213 7 H 1.087888 2.246938 3.493713 3.939208 3.441195 8 H 2.135466 1.103633 2.173723 2.926742 3.254967 9 H 3.460528 2.173535 1.096364 2.160952 3.343720 10 H 3.939208 3.493713 2.246938 1.087888 2.117747 11 H 3.397974 3.929517 3.480071 2.116814 1.087760 12 H 2.116814 3.480071 3.929517 3.397974 2.204829 13 H 2.926742 2.173723 1.103633 2.135466 2.988819 14 H 2.160952 1.096364 2.173535 3.460528 3.868197 6 7 8 9 10 6 C 0.000000 7 H 2.117747 0.000000 8 H 2.988818 2.741924 0.000000 9 H 3.868197 4.366486 2.419300 0.000000 10 H 3.441195 5.026124 3.765816 2.481517 0.000000 11 H 2.204829 4.305489 4.224067 4.248604 2.456288 12 H 1.087760 2.456288 3.943089 4.952118 4.305489 13 H 3.254967 3.765816 3.066727 1.756630 2.741924 14 H 3.343720 2.481517 1.756630 2.578561 4.366486 11 12 13 14 11 H 0.000000 12 H 2.514094 0.000000 13 H 3.943089 4.224067 0.000000 14 H 4.952118 4.248604 2.419300 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 0.113737 1.425066 -0.064275 2 6 0 -1.195356 0.731604 0.239638 3 6 0 -1.195356 -0.731604 -0.239638 4 6 0 0.113736 -1.425066 0.064274 5 6 0 1.260249 -0.726189 0.104059 6 6 0 1.260249 0.726189 -0.104059 7 1 0 0.115838 2.506264 -0.184725 8 1 0 -1.361685 0.762702 1.330222 9 1 0 -2.036914 -1.272171 0.209342 10 1 0 0.115837 -2.506264 0.184725 11 1 0 2.210985 -1.227190 0.272347 12 1 0 2.210986 1.227189 -0.272347 13 1 0 -1.361686 -0.762701 -1.330222 14 1 0 -2.036913 1.272172 -0.209342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546169 5.0408989 2.6737016 ********************************************************************** 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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87671 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34549 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02265 0.02473 0.69205 0.69444 -0.11401 2 2S 0.00084 0.00112 0.03442 0.03455 -0.00614 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00664 -0.00665 0.00096 13 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 C 1S 0.70173 0.70185 -0.02273 -0.02488 0.00256 17 2S 0.03531 0.03572 -0.00137 -0.00124 0.00008 18 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 21 3S -0.01091 -0.01837 0.00280 0.00303 -0.00067 22 3PX -0.00104 -0.00116 0.00164 0.00117 -0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 28 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70174 -0.70184 -0.02275 0.02486 0.00256 32 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 33 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 34 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 37 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 38 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 43 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 44 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02265 -0.02473 0.69262 -0.69388 -0.11401 47 2S 0.00084 -0.00112 0.03445 -0.03452 -0.00614 48 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00424 -0.01050 0.01072 0.00523 52 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00112 -0.00183 0.11370 -0.10140 0.69263 62 2S -0.00011 -0.00020 0.00516 -0.00469 0.03442 63 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00227 0.00254 -0.00300 -0.00823 67 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00112 0.00183 0.11362 0.10149 0.69263 77 2S -0.00011 0.00020 0.00515 0.00470 0.03442 78 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 79 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00227 0.00254 0.00300 -0.00823 82 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 83 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 88 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 89 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00009 93 8 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 94 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 95 9 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 96 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00009 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S -0.10180 -0.09272 0.01519 -0.12679 0.01449 2 2S -0.00550 0.17664 -0.02993 0.24688 -0.02809 3 2PX -0.00015 0.01119 -0.10978 0.02206 -0.16969 4 2PY 0.00014 -0.05461 0.01063 -0.02039 0.00573 5 2PZ 0.00001 0.00628 0.01060 0.00577 0.03163 6 3S 0.00799 0.11313 -0.02380 0.19779 -0.04086 7 3PX 0.00095 -0.00119 -0.01982 -0.00003 -0.04194 8 3PY -0.00296 -0.00356 0.00227 0.00034 0.00747 9 3PZ 0.00020 0.00043 0.00184 0.00085 0.00807 10 4XX 0.00065 0.00303 0.00195 0.00255 0.00213 11 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 14 4XZ 0.00003 -0.00182 -0.00154 -0.00233 -0.00231 15 4YZ 0.00001 -0.00156 -0.00077 -0.00205 -0.00181 16 2 C 1S 0.00186 -0.08894 -0.11096 -0.06273 -0.10245 17 2S 0.00027 0.16567 0.21508 0.12108 0.20646 18 2PX -0.00004 0.03692 -0.02490 0.04251 -0.01911 19 2PY 0.00000 -0.01986 -0.04044 0.06396 0.09803 20 2PZ -0.00001 -0.01380 -0.01050 -0.00032 0.04010 21 3S -0.00313 0.13094 0.18365 0.10491 0.20503 22 3PX -0.00096 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0.00000 -0.00024 -0.00025 -0.00054 0.00000 92 2S 0.00023 -0.00324 -0.00254 -0.00776 -0.00004 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 94 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00002 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00011 0.00001 0.00048 0.00001 99 11 H 1S 0.00000 -0.00015 -0.00012 -0.00051 -0.00001 100 2S 0.00016 -0.00232 -0.00216 -0.00790 -0.00025 101 12 H 1S -0.00199 0.03137 0.07577 0.02064 0.00234 102 2S -0.00119 0.01198 0.05029 0.01348 0.00147 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00006 0.00014 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 81 82 83 84 85 81 3S 0.21736 82 3PX 0.00000 0.03994 83 3PY 0.00000 0.00000 0.05167 84 3PZ 0.00000 0.00000 0.00000 0.15739 85 4XX 0.00177 0.00000 0.00000 0.00000 0.00132 86 4YY -0.00128 0.00000 0.00000 0.00000 -0.00024 87 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00315 -0.00047 -0.00079 0.00000 -0.00003 92 2S -0.00961 -0.00217 -0.00605 -0.00003 -0.00068 93 8 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 94 2S -0.00055 0.00001 -0.00001 -0.00523 -0.00003 95 9 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 96 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 97 10 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 98 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 99 11 H 1S -0.00422 0.00042 -0.00299 -0.00017 0.00000 100 2S -0.01627 0.00060 -0.01160 -0.00075 0.00017 101 12 H 1S 0.04118 0.03200 0.00844 0.00098 0.00399 102 2S 0.03139 0.02648 0.00792 0.00077 0.00420 103 13 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 104 2S 0.00080 0.00059 0.00066 0.00131 0.00000 105 14 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 106 2S 0.00092 0.00123 0.00040 -0.00010 -0.00002 86 87 88 89 90 86 4YY 0.00129 87 4ZZ 0.00008 0.00088 88 4XY 0.00000 0.00000 0.00134 89 4XZ 0.00000 0.00000 0.00000 0.00045 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 91 7 H 1S 0.00011 0.00000 0.00006 0.00000 0.00000 92 2S 0.00110 0.00009 0.00016 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 100 2S -0.00025 0.00007 0.00030 0.00001 0.00000 101 12 H 1S -0.00096 -0.00072 0.00300 0.00030 0.00006 102 2S -0.00167 -0.00070 0.00068 0.00006 0.00001 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21637 92 2S 0.11352 0.15730 93 8 H 1S 0.00000 0.00020 0.21337 94 2S 0.00021 0.00213 0.11382 0.16546 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00119 0.21525 96 2S 0.00000 -0.00014 -0.00091 -0.00488 0.11366 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 0.00003 -0.00064 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00016 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00114 0.00000 0.00000 0.00000 102 2S -0.00103 -0.00584 -0.00001 -0.00017 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00047 -0.00046 104 2S 0.00000 0.00003 0.00047 0.00576 -0.00766 105 14 H 1S -0.00001 -0.00064 -0.00046 -0.00766 0.00000 106 2S -0.00067 -0.00284 -0.00741 -0.02222 -0.00005 96 97 98 99 100 96 2S 0.15702 97 10 H 1S -0.00067 0.21637 98 2S -0.00284 0.11352 0.15730 99 11 H 1S 0.00000 -0.00002 -0.00114 0.21740 100 2S -0.00014 -0.00103 -0.00584 0.11592 0.16575 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00068 102 2S 0.00001 0.00000 -0.00016 -0.00068 -0.00373 103 13 H 1S -0.00741 0.00000 0.00020 0.00000 -0.00001 104 2S -0.02222 0.00021 0.00213 0.00000 -0.00017 105 14 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 106 2S 0.00003 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21740 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00001 0.11382 0.16546 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00119 0.21525 106 2S 0.00000 -0.00014 -0.00091 -0.00488 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74278 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53290 7 3PX 0.18345 8 3PY 0.23507 9 3PZ 0.41585 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70623 19 2PY 0.69361 20 2PZ 0.71190 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25607 24 3PZ 0.33248 25 4XX 0.00163 26 4YY -0.00284 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70623 34 2PY 0.69361 35 2PZ 0.71190 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25607 39 3PZ 0.33248 40 4XX 0.00163 41 4YY -0.00284 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74278 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53290 52 3PX 0.18345 53 3PY 0.23507 54 3PZ 0.41585 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75979 64 2PY 0.73306 65 2PZ 0.57773 66 3S 0.50231 67 3PX 0.20187 68 3PY 0.20061 69 3PZ 0.43062 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75979 79 2PY 0.73306 80 2PZ 0.57773 81 3S 0.50231 82 3PX 0.20187 83 3PY 0.20061 84 3PZ 0.43062 85 4XX 0.01006 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.52575 94 2S 0.32474 95 9 H 1S 0.53050 96 2S 0.32996 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934187 0.371959 -0.028043 -0.039829 -0.032209 0.665141 2 C 0.371959 5.031069 0.372897 -0.028043 -0.027376 -0.035412 3 C -0.028043 0.372897 5.031069 0.371959 -0.035412 -0.027376 4 C -0.039829 -0.028043 0.371959 4.934187 0.665141 -0.032209 5 C -0.032209 -0.027376 -0.035412 0.665141 4.826533 0.435944 6 C 0.665141 -0.035412 -0.027376 -0.032209 0.435944 4.826533 7 H 0.361435 -0.051534 0.003778 0.000277 0.005070 -0.035830 8 H -0.041258 0.359889 -0.036884 0.001467 0.003804 -0.007363 9 H 0.003796 -0.032903 0.364913 -0.029607 0.003138 0.000777 10 H 0.000277 0.003778 -0.051534 0.361435 -0.035830 0.005070 11 H 0.005828 -0.000093 0.006482 -0.050023 0.361584 -0.047884 12 H -0.050023 0.006482 -0.000093 0.005828 -0.047884 0.361584 13 H 0.001467 -0.036884 0.359889 -0.041258 -0.007363 0.003804 14 H -0.029607 0.364913 -0.032903 0.003796 0.000777 0.003138 7 8 9 10 11 12 1 C 0.361435 -0.041258 0.003796 0.000277 0.005828 -0.050023 2 C -0.051534 0.359889 -0.032903 0.003778 -0.000093 0.006482 3 C 0.003778 -0.036884 0.364913 -0.051534 0.006482 -0.000093 4 C 0.000277 0.001467 -0.029607 0.361435 -0.050023 0.005828 5 C 0.005070 0.003804 0.003138 -0.035830 0.361584 -0.047884 6 C -0.035830 -0.007363 0.000777 0.005070 -0.047884 0.361584 7 H 0.600707 0.002540 -0.000140 0.000013 -0.000167 -0.008027 8 H 0.002540 0.606477 -0.006989 0.000035 0.000007 -0.000178 9 H -0.000140 -0.006989 0.599598 -0.004158 -0.000148 0.000009 10 H 0.000013 0.000035 -0.004158 0.600707 -0.008027 -0.000167 11 H -0.000167 0.000007 -0.000148 -0.008027 0.614992 -0.005104 12 H -0.008027 -0.000178 0.000009 -0.000167 -0.005104 0.614992 13 H 0.000035 0.006696 -0.037751 0.002540 -0.000178 0.000007 14 H -0.004158 -0.037751 -0.000074 -0.000140 0.000009 -0.000148 13 14 1 C 0.001467 -0.029607 2 C -0.036884 0.364913 3 C 0.359889 -0.032903 4 C -0.041258 0.003796 5 C -0.007363 0.000777 6 C 0.003804 0.003138 7 H 0.000035 -0.004158 8 H 0.006696 -0.037751 9 H -0.037751 -0.000074 10 H 0.002540 -0.000140 11 H -0.000178 0.000009 12 H 0.000007 -0.000148 13 H 0.606477 -0.006989 14 H -0.006989 0.599598 Mulliken charges: 1 1 C -0.123119 2 C -0.298740 3 C -0.298740 4 C -0.123119 5 C -0.115916 6 C -0.115916 7 H 0.126003 8 H 0.149509 9 H 0.139540 10 H 0.126003 11 H 0.122724 12 H 0.122724 13 H 0.149509 14 H 0.139540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 2 C -0.009691 3 C -0.009691 4 C 0.002884 5 C 0.006808 6 C 0.006808 Electronic spatial extent (au): = 508.2739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9263 YYYY= -295.4762 ZZZZ= -60.8113 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1108 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566040075D+02 E-N=-9.769026622320D+02 KE= 2.310702763305D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480466 9 O -0.734337 1.570653 10 O -0.612582 1.422452 11 O -0.582388 1.404168 12 O -0.500394 0.933239 13 O -0.482824 1.204860 14 O -0.437451 1.017374 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090138 19 O -0.328119 1.372587 20 O -0.313209 1.333399 21 O -0.299453 1.035111 22 O -0.205534 1.185855 23 V -0.017099 1.275007 24 V 0.087439 1.264397 25 V 0.097602 0.949207 26 V 0.139784 0.930289 27 V 0.141194 1.058624 28 V 0.153433 0.988390 29 V 0.168561 1.270859 30 V 0.173872 1.208760 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426703 34 V 0.256401 1.641528 35 V 0.269832 1.467056 36 V 0.342138 1.413717 37 V 0.408964 1.817365 38 V 0.482470 1.628976 39 V 0.487831 1.517299 40 V 0.530941 1.953036 41 V 0.552145 1.763371 42 V 0.582371 1.939074 43 V 0.586185 2.105917 44 V 0.601620 2.225218 45 V 0.608767 2.045169 46 V 0.637385 2.141045 47 V 0.643083 2.560781 48 V 0.648371 1.998353 49 V 0.661953 2.269235 50 V 0.724471 2.229357 51 V 0.734614 2.176180 52 V 0.765705 2.541571 53 V 0.833991 2.578880 54 V 0.850271 2.670957 55 V 0.851711 2.756100 56 V 0.865259 2.638834 57 V 0.876705 2.647845 58 V 0.909491 2.725512 59 V 0.912494 2.524785 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965007 2.506398 63 V 1.063429 2.192805 64 V 1.066519 2.232498 65 V 1.086126 2.133543 66 V 1.166710 2.259604 67 V 1.250670 2.325634 68 V 1.345486 2.444079 69 V 1.385829 2.441854 70 V 1.410882 2.481037 71 V 1.508589 2.637444 72 V 1.517417 2.712524 73 V 1.579183 2.734359 74 V 1.598286 2.740332 75 V 1.703920 2.741890 76 V 1.727494 3.076437 77 V 1.852850 3.098230 78 V 1.861083 3.120863 79 V 1.901946 3.181440 80 V 1.933652 3.448412 81 V 1.943513 3.337560 82 V 2.007185 3.402905 83 V 2.036432 3.319052 84 V 2.054978 3.426068 85 V 2.181322 3.483575 86 V 2.187767 3.599847 87 V 2.226526 3.577669 88 V 2.238292 3.487710 89 V 2.327996 3.649338 90 V 2.383218 3.764765 91 V 2.389579 3.743426 92 V 2.520231 3.898899 93 V 2.530333 4.099813 94 V 2.559984 3.895469 95 V 2.609181 4.085073 96 V 2.679283 4.302003 97 V 2.691827 4.552215 98 V 2.744415 4.443184 99 V 2.946020 4.824717 100 V 3.174993 4.902682 101 V 4.099160 10.157254 102 V 4.160985 10.201505 103 V 4.172040 10.226217 104 V 4.373233 10.217753 105 V 4.386640 10.231232 106 V 4.602484 10.324310 Total kinetic energy from orbitals= 2.310702763305D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d)|C6H8|JX3515|08-Feb -2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.10555377 29,-1.4234970367,-0.0927493344|C,1.2035288974,-0.7362355233,0.22497672 55|C,1.2035170906,0.7362618276,-0.2249501642|C,-0.105584984,1.42349599 58,0.0927551636|C,-1.2520907236,0.7239508616,0.1185505663|C,-1.2520737 266,-0.7239758774,-0.118562721|H,-0.1076428355,-2.5020702515,-0.234791 6481|H,1.3698502159,-0.78912855,1.3147221801|H,2.0450651629,1.26775392 79,0.2347539137|H,-0.1076988402,2.5020691773,0.2347973594|H,-2.2028333 595,1.2214771113,0.2968136771|H,-2.2028031532,-1.2215220003,-0.2968408 163|H,1.3698546457,0.7891584107,-1.3146929676|H,2.0450953831,-1.267710 0731,-0.2347139342||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119 |RMSD=2.981e-009|RMSF=3.032e-006|Dipole=0.148643,0.0000016,0.0000012|Q uadrupole=1.1523736,0.8934828,-2.0458564,-0.0000001,0.0000215,0.356811 7|PG=C01 [X(C6H8)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 5 minutes 42.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:30:31 2018. 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: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1055537729,-1.4234970367,-0.0927493344 C,0,1.2035288974,-0.7362355233,0.2249767255 C,0,1.2035170906,0.7362618276,-0.2249501642 C,0,-0.105584984,1.4234959958,0.0927551636 C,0,-1.2520907236,0.7239508616,0.1185505663 C,0,-1.2520737266,-0.7239758774,-0.118562721 H,0,-0.1076428355,-2.5020702515,-0.2347916481 H,0,1.3698502159,-0.78912855,1.3147221801 H,0,2.0450651629,1.2677539279,0.2347539137 H,0,-0.1076988402,2.5020691773,0.2347973594 H,0,-2.2028333595,1.2214771113,0.2968136771 H,0,-2.2028031532,-1.2215220003,-0.2968408163 H,0,1.3698546457,0.7891584107,-1.3146929676 H,0,2.0450953831,-1.2677100731,-0.2347139342 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1036 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4113 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6631 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8061 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9142 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.429 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 110.8589 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.5346 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.943 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.9679 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9142 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.943 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.5346 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.8589 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 108.429 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.9679 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4113 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6631 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8061 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7172 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7264 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5463 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7172 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7264 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5463 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.0497 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 90.8776 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -153.1923 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 153.892 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -85.1808 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 30.7494 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.9332 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -176.8901 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 177.9063 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 42.1647 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 165.8239 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -78.1196 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -78.1196 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 45.5395 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 161.596 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 165.8239 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -70.517 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) 45.5395 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -30.0497 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 153.892 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -153.1922 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 30.7494 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 90.8776 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -85.1808 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 1.9332 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -176.8901 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) 177.9063 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) -0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 13.7775 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) -167.3739 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -167.3739 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 11.4746 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 -0.105554 -1.423497 -0.092749 2 6 0 1.203529 -0.736236 0.224977 3 6 0 1.203517 0.736262 -0.224950 4 6 0 -0.105585 1.423496 0.092755 5 6 0 -1.252091 0.723951 0.118551 6 6 0 -1.252074 -0.723976 -0.118563 7 1 0 -0.107643 -2.502070 -0.234792 8 1 0 1.369850 -0.789129 1.314722 9 1 0 2.045065 1.267754 0.234754 10 1 0 -0.107699 2.502069 0.234797 11 1 0 -2.202833 1.221477 0.296814 12 1 0 -2.202803 -1.221522 -0.296841 13 1 0 1.369855 0.789158 -1.314693 14 1 0 2.045095 -1.267710 -0.234714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512275 0.000000 3 C 2.528973 1.539702 0.000000 4 C 2.853030 2.528973 1.512275 0.000000 5 C 2.443507 2.858940 2.479547 1.343318 0.000000 6 C 1.343318 2.479547 2.858940 2.443507 1.467213 7 H 1.087888 2.246938 3.493713 3.939208 3.441195 8 H 2.135466 1.103633 2.173723 2.926742 3.254967 9 H 3.460528 2.173535 1.096364 2.160952 3.343720 10 H 3.939208 3.493713 2.246938 1.087888 2.117747 11 H 3.397974 3.929517 3.480071 2.116814 1.087760 12 H 2.116814 3.480071 3.929517 3.397974 2.204829 13 H 2.926742 2.173723 1.103633 2.135466 2.988819 14 H 2.160952 1.096364 2.173535 3.460528 3.868197 6 7 8 9 10 6 C 0.000000 7 H 2.117747 0.000000 8 H 2.988818 2.741924 0.000000 9 H 3.868197 4.366486 2.419300 0.000000 10 H 3.441195 5.026124 3.765816 2.481517 0.000000 11 H 2.204829 4.305489 4.224067 4.248604 2.456288 12 H 1.087760 2.456288 3.943089 4.952118 4.305489 13 H 3.254967 3.765816 3.066727 1.756630 2.741924 14 H 3.343720 2.481517 1.756630 2.578561 4.366486 11 12 13 14 11 H 0.000000 12 H 2.514094 0.000000 13 H 3.943089 4.224067 0.000000 14 H 4.952118 4.248604 2.419300 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 0.113737 1.425066 -0.064275 2 6 0 -1.195356 0.731604 0.239638 3 6 0 -1.195356 -0.731604 -0.239638 4 6 0 0.113736 -1.425066 0.064274 5 6 0 1.260249 -0.726189 0.104059 6 6 0 1.260249 0.726189 -0.104059 7 1 0 0.115838 2.506264 -0.184725 8 1 0 -1.361685 0.762702 1.330222 9 1 0 -2.036914 -1.272171 0.209342 10 1 0 0.115837 -2.506264 0.184725 11 1 0 2.210985 -1.227190 0.272347 12 1 0 2.210986 1.227189 -0.272347 13 1 0 -1.361686 -0.762701 -1.330222 14 1 0 -2.036913 1.272172 -0.209342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546169 5.0408989 2.6737016 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.214931170905 2.692985056210 -0.121461288803 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 0.214931170905 2.692985056210 -0.121461288803 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 0.214931170905 2.692985056210 -0.121461288803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.214931170905 2.692985056210 -0.121461288803 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.258895226229 1.382531727085 0.452850029812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.258895226229 1.382531727085 0.452850029812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.258895226229 1.382531727085 0.452850029812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.258895226229 1.382531727085 0.452850029812 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.258896045933 -1.382530476207 -0.452849991373 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.258896045933 -1.382530476207 -0.452849991373 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.258896045933 -1.382530476207 -0.452849991373 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.258896045933 -1.382530476207 -0.452849991373 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.214929690647 -2.692985185040 0.121461161711 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.214929690647 -2.692985185040 0.121461161711 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.214929690647 -2.692985185040 0.121461161711 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.214929690647 -2.692985185040 0.121461161711 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.381525339775 -1.372298809249 0.196643301636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.381525339775 -1.372298809249 0.196643301636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.381525339775 -1.372298809249 0.196643301636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.381525339775 -1.372298809249 0.196643301636 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.381526098028 1.372297514361 -0.196643244903 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.381526098028 1.372297514361 -0.196643244903 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.381526098028 1.372297514361 -0.196643244903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.381526098028 1.372297514361 -0.196643244903 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.218902902339 4.736152026136 -0.349079887652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.218902902339 4.736152026136 -0.349079887652 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.573212145647 1.441297619656 2.513754799746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -2.573212145647 1.441297619656 2.513754799746 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -3.849209055399 -2.404054689344 0.395599065462 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -3.849209055399 -2.404054689344 0.395599065462 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.218900324654 -4.736152173924 0.349079600104 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.218900324654 -4.736152173924 0.349079600104 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.178155803847 -2.319053626287 0.514661540518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.178155803847 -2.319053626287 0.514661540518 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 4.178157081891 2.319051352241 -0.514661466884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 4.178157081891 2.319051352241 -0.514661466884 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.573213293165 -1.441296349076 -2.513754711090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.573213293165 -1.441296349076 -2.513754711090 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.849207781686 2.404056877634 -0.395598748692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.849207781686 2.404056877634 -0.395598748692 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 218.5566040075 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: "H:\Yr3 Comp Lab\E2\E2 cyclohexadiene opt-frq-MO 631Gd.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) = -233.418911863 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 8.14D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.05D-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. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 234 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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87671 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34549 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.02265 0.02473 0.69211 0.69438 -0.11401 2 2S 0.00084 0.00112 0.03443 0.03455 -0.00614 3 2PX 0.00013 0.00007 -0.00007 -0.00010 -0.00020 4 2PY 0.00013 -0.00001 -0.00011 -0.00011 0.00021 5 2PZ -0.00001 -0.00003 0.00002 0.00005 -0.00002 6 3S 0.00313 0.00424 -0.01049 -0.01073 0.00523 7 3PX -0.00192 -0.00161 -0.00001 0.00002 0.00117 8 3PY -0.00130 -0.00170 0.00187 0.00163 -0.00154 9 3PZ 0.00036 0.00042 -0.00038 -0.00025 0.00013 10 4XX -0.00050 -0.00047 -0.00638 -0.00647 0.00087 11 4YY -0.00030 -0.00034 -0.00646 -0.00648 0.00094 12 4ZZ -0.00041 -0.00031 -0.00665 -0.00665 0.00096 13 4XY -0.00007 -0.00012 -0.00011 -0.00008 0.00001 14 4XZ 0.00003 0.00006 -0.00001 -0.00003 0.00002 15 4YZ 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 16 2 C 1S 0.70173 0.70185 -0.02273 -0.02487 0.00256 17 2S 0.03531 0.03572 -0.00137 -0.00124 0.00008 18 2PX 0.00008 0.00004 -0.00019 -0.00010 -0.00006 19 2PY 0.00001 -0.00005 0.00006 -0.00013 -0.00001 20 2PZ 0.00004 -0.00003 0.00000 0.00012 -0.00002 21 3S -0.01091 -0.01837 0.00280 0.00303 -0.00067 22 3PX -0.00104 -0.00116 0.00164 0.00117 -0.00021 23 3PY -0.00112 0.00207 0.00003 0.00056 -0.00004 24 3PZ -0.00020 0.00101 0.00014 -0.00065 0.00015 25 4XX -0.00642 -0.00622 -0.00002 0.00001 0.00004 26 4YY -0.00661 -0.00608 0.00003 0.00005 0.00001 27 4ZZ -0.00634 -0.00616 0.00013 0.00021 -0.00004 28 4XY -0.00006 -0.00002 -0.00014 -0.00010 0.00004 29 4XZ 0.00003 0.00006 0.00006 0.00004 -0.00003 30 4YZ -0.00012 0.00003 0.00006 0.00002 -0.00002 31 3 C 1S 0.70174 -0.70184 -0.02275 0.02486 0.00256 32 2S 0.03531 -0.03572 -0.00137 0.00124 0.00008 33 2PX 0.00008 -0.00004 -0.00019 0.00010 -0.00006 34 2PY -0.00001 -0.00005 -0.00006 -0.00013 0.00001 35 2PZ -0.00004 -0.00003 0.00000 0.00012 0.00002 36 3S -0.01091 0.01837 0.00280 -0.00302 -0.00067 37 3PX -0.00104 0.00116 0.00164 -0.00116 -0.00021 38 3PY 0.00112 0.00207 -0.00003 0.00056 0.00004 39 3PZ 0.00020 0.00101 -0.00014 -0.00065 -0.00015 40 4XX -0.00642 0.00622 -0.00002 -0.00001 0.00004 41 4YY -0.00661 0.00608 0.00003 -0.00005 0.00001 42 4ZZ -0.00634 0.00616 0.00013 -0.00021 -0.00004 43 4XY 0.00006 -0.00002 0.00014 -0.00010 -0.00004 44 4XZ -0.00003 0.00006 -0.00006 0.00004 0.00003 45 4YZ -0.00012 -0.00003 0.00006 -0.00002 -0.00002 46 4 C 1S 0.02265 -0.02473 0.69256 -0.69394 -0.11401 47 2S 0.00084 -0.00112 0.03445 -0.03452 -0.00614 48 2PX 0.00013 -0.00007 -0.00007 0.00010 -0.00020 49 2PY -0.00013 -0.00001 0.00011 -0.00011 -0.00021 50 2PZ 0.00001 -0.00003 -0.00002 0.00005 0.00002 51 3S 0.00313 -0.00424 -0.01049 0.01073 0.00523 52 3PX -0.00192 0.00161 -0.00001 -0.00002 0.00117 53 3PY 0.00130 -0.00170 -0.00188 0.00162 0.00154 54 3PZ -0.00036 0.00042 0.00038 -0.00025 -0.00013 55 4XX -0.00050 0.00047 -0.00638 0.00647 0.00087 56 4YY -0.00030 0.00034 -0.00646 0.00648 0.00094 57 4ZZ -0.00041 0.00031 -0.00665 0.00665 0.00096 58 4XY 0.00007 -0.00012 0.00011 -0.00008 -0.00001 59 4XZ -0.00003 0.00006 0.00001 -0.00003 -0.00002 60 4YZ 0.00005 0.00004 -0.00001 0.00002 -0.00001 61 5 C 1S 0.00112 -0.00183 0.11369 -0.10141 0.69263 62 2S -0.00011 -0.00020 0.00516 -0.00469 0.03442 63 2PX 0.00011 0.00001 0.00022 -0.00023 -0.00009 64 2PY -0.00001 -0.00005 0.00003 -0.00019 -0.00008 65 2PZ 0.00000 -0.00005 0.00003 0.00000 0.00000 66 3S 0.00037 0.00227 0.00254 -0.00300 -0.00823 67 3PX -0.00016 -0.00101 -0.00165 0.00203 0.00130 68 3PY -0.00034 0.00138 -0.00028 0.00033 0.00074 69 3PZ 0.00002 -0.00014 -0.00023 0.00018 0.00014 70 4XX 0.00000 -0.00005 -0.00123 0.00113 -0.00652 71 4YY 0.00001 0.00000 -0.00129 0.00113 -0.00680 72 4ZZ -0.00011 -0.00004 -0.00124 0.00107 -0.00677 73 4XY 0.00004 0.00000 -0.00007 0.00000 0.00006 74 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 75 4YZ -0.00001 0.00002 0.00001 -0.00001 0.00003 76 6 C 1S 0.00112 0.00183 0.11362 0.10148 0.69263 77 2S -0.00011 0.00020 0.00515 0.00470 0.03442 78 2PX 0.00011 -0.00001 0.00022 0.00023 -0.00009 79 2PY 0.00001 -0.00005 -0.00003 -0.00019 0.00008 80 2PZ 0.00000 -0.00005 -0.00003 0.00000 0.00000 81 3S 0.00037 -0.00227 0.00254 0.00300 -0.00823 82 3PX -0.00016 0.00101 -0.00165 -0.00203 0.00130 83 3PY 0.00034 0.00138 0.00028 0.00033 -0.00074 84 3PZ -0.00002 -0.00014 0.00023 0.00018 -0.00014 85 4XX 0.00000 0.00005 -0.00123 -0.00114 -0.00652 86 4YY 0.00001 0.00000 -0.00129 -0.00114 -0.00680 87 4ZZ -0.00011 0.00004 -0.00124 -0.00107 -0.00677 88 4XY -0.00004 0.00000 0.00007 0.00000 -0.00006 89 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 90 4YZ -0.00001 -0.00002 0.00001 0.00001 0.00003 91 7 H 1S -0.00007 -0.00005 -0.00031 -0.00028 0.00003 92 2S 0.00037 0.00020 0.00095 0.00109 0.00009 93 8 H 1S -0.00006 0.00022 -0.00025 -0.00008 0.00000 94 2S 0.00211 0.00196 0.00015 0.00040 -0.00006 95 9 H 1S -0.00008 -0.00015 0.00000 0.00009 0.00002 96 2S 0.00174 -0.00209 0.00044 0.00025 0.00012 97 10 H 1S -0.00007 0.00005 -0.00031 0.00028 0.00003 98 2S 0.00037 -0.00020 0.00095 -0.00109 0.00009 99 11 H 1S -0.00004 0.00007 -0.00006 0.00002 -0.00031 100 2S 0.00013 0.00033 0.00051 -0.00042 0.00116 101 12 H 1S -0.00004 -0.00007 -0.00006 -0.00002 -0.00031 102 2S 0.00013 -0.00033 0.00051 0.00042 0.00116 103 13 H 1S -0.00006 -0.00022 -0.00025 0.00008 0.00000 104 2S 0.00211 -0.00196 0.00015 -0.00040 -0.00006 105 14 H 1S -0.00008 0.00015 0.00000 -0.00009 0.00002 106 2S 0.00174 0.00209 0.00044 -0.00025 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 1 1 C 1S -0.10179 -0.09272 0.01519 -0.12679 0.01449 2 2S -0.00550 0.17664 -0.02993 0.24688 -0.02809 3 2PX -0.00015 0.01119 -0.10978 0.02206 -0.16969 4 2PY 0.00014 -0.05461 0.01063 -0.02039 0.00573 5 2PZ 0.00001 0.00628 0.01060 0.00577 0.03163 6 3S 0.00799 0.11313 -0.02380 0.19779 -0.04086 7 3PX 0.00095 -0.00119 -0.01982 -0.00003 -0.04194 8 3PY -0.00296 -0.00356 0.00227 0.00034 0.00747 9 3PZ 0.00020 0.00043 0.00184 0.00085 0.00807 10 4XX 0.00065 0.00303 0.00195 0.00255 0.00213 11 4YY 0.00076 0.00222 -0.00019 0.00092 -0.00025 12 4ZZ 0.00087 -0.00972 0.00191 -0.01192 0.00209 13 4XY 0.00005 -0.00075 0.00968 -0.00131 0.00816 14 4XZ 0.00003 -0.00182 -0.00154 -0.00233 -0.00231 15 4YZ 0.00001 -0.00156 -0.00077 -0.00205 -0.00181 16 2 C 1S 0.00186 -0.08894 -0.11096 -0.06273 -0.10245 17 2S 0.00027 0.16567 0.21508 0.12108 0.20646 18 2PX -0.00004 0.03692 -0.02490 0.04251 -0.01911 19 2PY 0.00000 -0.01986 -0.04044 0.06396 0.09803 20 2PZ -0.00001 -0.01380 -0.01050 -0.00032 0.04010 21 3S -0.00313 0.13094 0.18365 0.10491 0.20503 22 3PX -0.00096 0.00842 -0.01144 0.00690 -0.00977 23 3PY 0.00038 -0.00474 -0.00567 0.01381 0.03516 24 3PZ 0.00051 0.00131 -0.00140 0.00217 0.01680 25 4XX 0.00009 0.00171 -0.00510 0.00599 0.00011 26 4YY 0.00005 0.00109 0.00325 -0.00634 -0.01019 27 4ZZ 0.00003 -0.00287 0.00019 -0.00082 0.00339 28 4XY 0.00000 0.00029 -0.00218 0.00385 -0.00312 29 4XZ 0.00002 -0.00126 0.00145 -0.00135 0.00163 30 4YZ -0.00004 0.00108 0.00194 -0.00304 -0.00532 31 3 C 1S -0.00186 -0.08894 -0.11096 0.06273 0.10245 32 2S -0.00027 0.16567 0.21508 -0.12108 -0.20646 33 2PX 0.00004 0.03692 -0.02490 -0.04251 0.01911 34 2PY 0.00000 0.01986 0.04044 0.06396 0.09803 35 2PZ -0.00001 0.01380 0.01050 -0.00032 0.04010 36 3S 0.00313 0.13094 0.18365 -0.10491 -0.20503 37 3PX 0.00096 0.00842 -0.01144 -0.00690 0.00977 38 3PY 0.00038 0.00474 0.00567 0.01381 0.03516 39 3PZ 0.00051 -0.00131 0.00140 0.00217 0.01680 40 4XX -0.00009 0.00171 -0.00510 -0.00599 -0.00011 41 4YY -0.00005 0.00109 0.00325 0.00634 0.01019 42 4ZZ -0.00003 -0.00287 0.00019 0.00082 -0.00339 43 4XY 0.00000 -0.00029 0.00218 0.00385 -0.00312 44 4XZ 0.00002 0.00126 -0.00145 -0.00135 0.00163 45 4YZ 0.00004 0.00108 0.00194 0.00304 0.00532 46 4 C 1S 0.10179 -0.09272 0.01519 0.12679 -0.01449 47 2S 0.00550 0.17664 -0.02993 -0.24688 0.02809 48 2PX 0.00015 0.01119 -0.10978 -0.02206 0.16969 49 2PY 0.00014 0.05461 -0.01063 -0.02039 0.00573 50 2PZ 0.00001 -0.00628 -0.01060 0.00577 0.03163 51 3S -0.00799 0.11313 -0.02380 -0.19779 0.04086 52 3PX -0.00095 -0.00119 -0.01982 0.00003 0.04194 53 3PY -0.00296 0.00356 -0.00227 0.00034 0.00747 54 3PZ 0.00020 -0.00043 -0.00184 0.00085 0.00807 55 4XX -0.00065 0.00303 0.00195 -0.00255 -0.00213 56 4YY -0.00076 0.00222 -0.00019 -0.00092 0.00025 57 4ZZ -0.00087 -0.00972 0.00191 0.01192 -0.00209 58 4XY 0.00005 0.00075 -0.00968 -0.00131 0.00816 59 4XZ 0.00003 0.00182 0.00154 -0.00233 -0.00231 60 4YZ -0.00001 -0.00156 -0.00077 0.00205 0.00181 61 5 C 1S -0.69477 -0.09472 0.10588 0.07315 -0.07804 62 2S -0.03505 0.18078 -0.20689 -0.14545 0.15890 63 2PX 0.00018 -0.05349 -0.00090 0.06342 -0.00988 64 2PY -0.00030 0.02014 -0.03759 0.08558 -0.09620 65 2PZ 0.00005 -0.00798 0.00637 -0.00081 0.01613 66 3S 0.01718 0.11810 -0.15156 -0.09248 0.11542 67 3PX -0.00371 -0.00463 -0.00865 -0.01138 0.02713 68 3PY 0.00300 0.00393 -0.00713 0.02163 -0.03018 69 3PZ -0.00070 -0.00060 0.00036 -0.00230 0.00818 70 4XX 0.00623 0.00269 0.00132 -0.00646 0.00334 71 4YY 0.00607 0.00294 -0.00518 0.00708 -0.00683 72 4ZZ 0.00651 -0.01015 0.01031 0.00654 -0.00636 73 4XY -0.00015 0.00048 0.00095 -0.00506 -0.00048 74 4XZ 0.00001 0.00140 -0.00130 -0.00131 0.00073 75 4YZ 0.00008 -0.00181 0.00266 -0.00033 0.00010 76 6 C 1S 0.69477 -0.09472 0.10588 -0.07315 0.07804 77 2S 0.03505 0.18078 -0.20689 0.14545 -0.15890 78 2PX -0.00018 -0.05349 -0.00090 -0.06342 0.00988 79 2PY -0.00030 -0.02014 0.03759 0.08558 -0.09620 80 2PZ 0.00005 0.00798 -0.00637 -0.00081 0.01613 81 3S -0.01718 0.11810 -0.15156 0.09248 -0.11542 82 3PX 0.00371 -0.00463 -0.00865 0.01138 -0.02713 83 3PY 0.00300 -0.00393 0.00713 0.02163 -0.03018 84 3PZ -0.00070 0.00060 -0.00036 -0.00230 0.00818 85 4XX -0.00623 0.00269 0.00132 0.00646 -0.00334 86 4YY -0.00607 0.00294 -0.00518 -0.00708 0.00683 87 4ZZ -0.00651 -0.01015 0.01031 -0.00654 0.00636 88 4XY -0.00015 -0.00048 -0.00095 -0.00506 -0.00048 89 4XZ 0.00001 -0.00140 0.00130 -0.00131 0.00073 90 4YZ -0.00008 -0.00181 0.00266 0.00033 -0.00010 91 7 H 1S 0.00006 0.03672 -0.00650 0.07585 -0.00979 92 2S 0.00021 0.00377 -0.00150 0.01736 -0.00453 93 8 H 1S 0.00009 0.04332 0.06718 0.03749 0.09614 94 2S -0.00010 0.00153 0.01504 0.00567 0.03500 95 9 H 1S -0.00007 0.04002 0.07235 -0.03993 -0.09785 96 2S -0.00016 0.00578 0.01531 -0.00891 -0.03809 97 10 H 1S -0.00006 0.03672 -0.00650 -0.07585 0.00979 98 2S -0.00021 0.00377 -0.00150 -0.01736 0.00453 99 11 H 1S 0.00029 0.03726 -0.06326 -0.04174 0.07658 100 2S -0.00046 0.00411 -0.01426 -0.00203 0.02253 101 12 H 1S -0.00029 0.03726 -0.06326 0.04174 -0.07658 102 2S 0.00046 0.00411 -0.01426 0.00203 -0.02253 103 13 H 1S -0.00009 0.04332 0.06718 -0.03749 -0.09614 104 2S 0.00010 0.00153 0.01504 -0.00567 -0.03500 105 14 H 1S 0.00007 0.04002 0.07235 0.03993 0.09785 106 2S 0.00016 0.00578 0.01531 0.00891 0.03809 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 1 1 C 1S -0.10330 -0.00586 0.05685 -0.03451 0.00301 2 2S 0.21139 0.01185 -0.11853 0.07088 -0.00600 3 2PX 0.00130 0.00201 0.08357 0.03737 0.27040 4 2PY 0.07477 0.20787 -0.10829 0.03177 -0.04614 5 2PZ -0.00628 -0.02122 0.04345 0.07501 -0.05633 6 3S 0.17231 0.02908 -0.11521 0.10352 -0.02990 7 3PX -0.00832 0.00589 0.03554 0.01070 0.08444 8 3PY 0.04483 0.06815 -0.04817 0.00747 -0.00275 9 3PZ -0.00377 -0.00618 0.01986 0.03947 -0.02419 10 4XX -0.00763 0.00299 0.01061 -0.00990 0.00254 11 4YY 0.00451 0.00144 -0.00980 0.00515 -0.00417 12 4ZZ -0.00833 0.00009 0.00559 -0.00069 -0.00051 13 4XY 0.00054 0.00132 -0.00227 -0.00107 -0.00536 14 4XZ -0.00060 -0.00044 -0.00314 -0.00207 0.00206 15 4YZ -0.00167 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2.95510 68 3PY 1.51897 0.05126 -0.51935 -0.86300 -1.82587 69 3PZ -0.34008 -0.01614 0.23161 0.34336 0.36234 70 4XX -0.04985 -0.10256 -0.01919 0.02579 -0.03675 71 4YY -0.09610 0.04818 -0.01180 -0.04719 -0.01119 72 4ZZ 0.14486 0.03604 0.08986 -0.00255 0.00899 73 4XY 0.05796 0.04977 -0.04550 -0.00212 0.05754 74 4XZ 0.33774 0.38814 0.04919 -0.14765 0.19417 75 4YZ -0.35078 0.02125 -0.02756 -0.16778 -0.12885 76 6 C 1S 0.03242 0.00037 0.01321 -0.03127 -0.03648 77 2S 0.60955 0.04581 0.22956 -0.44567 -0.72827 78 2PX -0.08651 -0.08283 0.07165 0.03692 0.14246 79 2PY 0.01290 0.00507 -0.17094 -0.01023 0.03379 80 2PZ 0.11269 -0.11507 0.01053 -0.01694 0.05250 81 3S -3.50765 0.06919 -1.21792 3.63740 4.45522 82 3PX 1.94595 0.04035 1.02436 -2.50181 -2.95510 83 3PY 1.51896 -0.05126 0.51934 -0.86300 -1.82587 84 3PZ -0.34008 0.01614 -0.23161 0.34337 0.36234 85 4XX 0.04985 -0.10256 -0.01919 -0.02579 0.03675 86 4YY 0.09610 0.04818 -0.01180 0.04719 0.01119 87 4ZZ -0.14486 0.03604 0.08986 0.00255 -0.00899 88 4XY 0.05796 -0.04977 0.04550 -0.00212 0.05754 89 4XZ 0.33774 -0.38813 -0.04919 -0.14765 0.19417 90 4YZ 0.35078 0.02125 -0.02756 0.16778 0.12885 91 7 H 1S 0.07324 -0.04795 0.41598 -0.25051 -0.01233 92 2S 0.26249 -0.11197 0.87832 -0.54225 -0.28026 93 8 H 1S -0.00779 -0.15702 0.23951 0.09923 -0.32173 94 2S -0.16445 -0.17474 0.25002 0.19288 -0.20567 95 9 H 1S -0.09028 -0.04200 -0.12899 -0.04065 0.58332 96 2S -0.24946 0.07414 -0.36665 0.04142 0.53191 97 10 H 1S -0.07324 -0.04795 0.41598 0.25051 0.01233 98 2S -0.26249 -0.11197 0.87832 0.54225 0.28026 99 11 H 1S 0.22690 0.02108 -0.22420 -0.27416 -0.34034 100 2S 0.53429 -0.05177 -0.27133 -0.63717 -0.84998 101 12 H 1S -0.22690 0.02108 -0.22420 0.27416 0.34034 102 2S -0.53429 -0.05177 -0.27133 0.63717 0.84998 103 13 H 1S 0.00779 -0.15702 0.23951 -0.09924 0.32173 104 2S 0.16445 -0.17473 0.25002 -0.19288 0.20567 105 14 H 1S 0.09028 -0.04200 -0.12899 0.04065 -0.58332 106 2S 0.24946 0.07414 -0.36665 -0.04142 -0.53191 76 77 78 79 80 V V V V V Eigenvalues -- 1.72749 1.85285 1.86108 1.90195 1.93365 1 1 C 1S -0.00270 0.01423 0.01573 0.02762 0.00179 2 2S -0.28191 0.01439 0.04567 0.24816 0.31060 3 2PX 0.17397 -0.01551 0.03478 0.00107 -0.13019 4 2PY 0.02871 -0.05916 0.12440 -0.01192 -0.03126 5 2PZ -0.00237 0.02305 0.02254 0.00997 0.03569 6 3S 0.68231 -0.16687 -1.61072 -0.90602 -0.49256 7 3PX -0.41509 0.17228 0.07977 0.49726 0.31825 8 3PY -0.37829 -0.23007 1.53384 0.63662 0.52360 9 3PZ 0.11392 -0.23692 -0.28756 -0.13155 -0.12226 10 4XX 0.13986 0.22894 -0.08489 -0.20988 -0.29296 11 4YY 0.00479 -0.29089 0.34301 0.01663 0.26274 12 4ZZ -0.13081 0.07875 -0.24598 0.25357 0.05241 13 4XY 0.31456 0.04164 0.23110 0.09720 -0.29182 14 4XZ -0.06403 0.21730 0.10286 -0.07581 0.17890 15 4YZ -0.00638 0.27121 0.09972 -0.01022 0.11741 16 2 C 1S 0.01665 -0.00145 -0.03387 -0.04076 -0.03502 17 2S 0.19915 -0.09381 -0.61437 -0.15647 0.14387 18 2PX -0.11355 -0.00180 -0.06573 -0.04706 0.20492 19 2PY -0.25820 -0.05087 0.05424 -0.04650 0.08995 20 2PZ 0.01607 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13 H 1S -0.00741 0.00000 0.00020 0.00000 -0.00001 104 2S -0.02222 0.00021 0.00213 0.00000 -0.00017 105 14 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 106 2S 0.00003 0.00000 -0.00014 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21740 102 2S 0.11592 0.16575 103 13 H 1S 0.00000 0.00000 0.21337 104 2S 0.00000 0.00001 0.11382 0.16546 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00119 0.21525 106 2S 0.00000 -0.00014 -0.00091 -0.00488 0.11366 106 106 2S 0.15702 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70786 3 2PX 0.74278 4 2PY 0.73833 5 2PZ 0.56638 6 3S 0.53290 7 3PX 0.18345 8 3PY 0.23507 9 3PZ 0.41585 10 4XX 0.00014 11 4YY 0.01411 12 4ZZ -0.02353 13 4XY 0.00951 14 4XZ 0.00646 15 4YZ 0.00195 16 2 C 1S 1.99208 17 2S 0.68029 18 2PX 0.70623 19 2PY 0.69361 20 2PZ 0.71190 21 3S 0.59795 22 3PX 0.30105 23 3PY 0.25607 24 3PZ 0.33248 25 4XX 0.00163 26 4YY -0.00284 27 4ZZ 0.00724 28 4XY 0.01051 29 4XZ 0.00562 30 4YZ 0.00492 31 3 C 1S 1.99208 32 2S 0.68029 33 2PX 0.70623 34 2PY 0.69361 35 2PZ 0.71190 36 3S 0.59795 37 3PX 0.30105 38 3PY 0.25607 39 3PZ 0.33248 40 4XX 0.00163 41 4YY -0.00284 42 4ZZ 0.00724 43 4XY 0.01051 44 4XZ 0.00562 45 4YZ 0.00492 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74278 49 2PY 0.73833 50 2PZ 0.56638 51 3S 0.53290 52 3PX 0.18345 53 3PY 0.23507 54 3PZ 0.41585 55 4XX 0.00014 56 4YY 0.01411 57 4ZZ -0.02353 58 4XY 0.00951 59 4XZ 0.00646 60 4YZ 0.00195 61 5 C 1S 1.99184 62 2S 0.70864 63 2PX 0.75979 64 2PY 0.73306 65 2PZ 0.57773 66 3S 0.50231 67 3PX 0.20187 68 3PY 0.20061 69 3PZ 0.43062 70 4XX 0.01006 71 4YY 0.00173 72 4ZZ -0.02346 73 4XY 0.01195 74 4XZ 0.00384 75 4YZ 0.00534 76 6 C 1S 1.99184 77 2S 0.70864 78 2PX 0.75979 79 2PY 0.73306 80 2PZ 0.57773 81 3S 0.50231 82 3PX 0.20187 83 3PY 0.20061 84 3PZ 0.43062 85 4XX 0.01006 86 4YY 0.00173 87 4ZZ -0.02346 88 4XY 0.01195 89 4XZ 0.00384 90 4YZ 0.00534 91 7 H 1S 0.53225 92 2S 0.34174 93 8 H 1S 0.52575 94 2S 0.32474 95 9 H 1S 0.53050 96 2S 0.32996 97 10 H 1S 0.53225 98 2S 0.34174 99 11 H 1S 0.53343 100 2S 0.34384 101 12 H 1S 0.53343 102 2S 0.34384 103 13 H 1S 0.52575 104 2S 0.32474 105 14 H 1S 0.53050 106 2S 0.32996 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934187 0.371959 -0.028043 -0.039829 -0.032209 0.665141 2 C 0.371959 5.031069 0.372897 -0.028043 -0.027376 -0.035412 3 C -0.028043 0.372897 5.031069 0.371959 -0.035412 -0.027376 4 C -0.039829 -0.028043 0.371959 4.934187 0.665141 -0.032209 5 C -0.032209 -0.027376 -0.035412 0.665141 4.826533 0.435944 6 C 0.665141 -0.035412 -0.027376 -0.032209 0.435944 4.826533 7 H 0.361435 -0.051534 0.003778 0.000277 0.005070 -0.035830 8 H -0.041258 0.359889 -0.036884 0.001467 0.003804 -0.007363 9 H 0.003796 -0.032903 0.364913 -0.029607 0.003138 0.000777 10 H 0.000277 0.003778 -0.051534 0.361435 -0.035830 0.005070 11 H 0.005828 -0.000093 0.006482 -0.050023 0.361584 -0.047884 12 H -0.050023 0.006482 -0.000093 0.005828 -0.047884 0.361584 13 H 0.001467 -0.036884 0.359889 -0.041258 -0.007363 0.003804 14 H -0.029607 0.364913 -0.032903 0.003796 0.000777 0.003138 7 8 9 10 11 12 1 C 0.361435 -0.041258 0.003796 0.000277 0.005828 -0.050023 2 C -0.051534 0.359889 -0.032903 0.003778 -0.000093 0.006482 3 C 0.003778 -0.036884 0.364913 -0.051534 0.006482 -0.000093 4 C 0.000277 0.001467 -0.029607 0.361435 -0.050023 0.005828 5 C 0.005070 0.003804 0.003138 -0.035830 0.361584 -0.047884 6 C -0.035830 -0.007363 0.000777 0.005070 -0.047884 0.361584 7 H 0.600707 0.002540 -0.000140 0.000013 -0.000167 -0.008027 8 H 0.002540 0.606477 -0.006989 0.000035 0.000007 -0.000178 9 H -0.000140 -0.006989 0.599598 -0.004158 -0.000148 0.000009 10 H 0.000013 0.000035 -0.004158 0.600707 -0.008027 -0.000167 11 H -0.000167 0.000007 -0.000148 -0.008027 0.614992 -0.005104 12 H -0.008027 -0.000178 0.000009 -0.000167 -0.005104 0.614992 13 H 0.000035 0.006696 -0.037751 0.002540 -0.000178 0.000007 14 H -0.004158 -0.037751 -0.000074 -0.000140 0.000009 -0.000148 13 14 1 C 0.001467 -0.029607 2 C -0.036884 0.364913 3 C 0.359889 -0.032903 4 C -0.041258 0.003796 5 C -0.007363 0.000777 6 C 0.003804 0.003138 7 H 0.000035 -0.004158 8 H 0.006696 -0.037751 9 H -0.037751 -0.000074 10 H 0.002540 -0.000140 11 H -0.000178 0.000009 12 H 0.000007 -0.000148 13 H 0.606477 -0.006989 14 H -0.006989 0.599598 Mulliken charges: 1 1 C -0.123119 2 C -0.298740 3 C -0.298740 4 C -0.123119 5 C -0.115917 6 C -0.115917 7 H 0.126003 8 H 0.149509 9 H 0.139540 10 H 0.126003 11 H 0.122724 12 H 0.122724 13 H 0.149509 14 H 0.139540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 2 C -0.009691 3 C -0.009691 4 C 0.002884 5 C 0.006808 6 C 0.006808 APT charges: 1 1 C -0.029385 2 C 0.103903 3 C 0.103903 4 C -0.029385 5 C 0.000945 6 C 0.000945 7 H -0.002491 8 H -0.043322 9 H -0.031002 10 H -0.002491 11 H 0.001351 12 H 0.001351 13 H -0.043322 14 H -0.031002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031875 2 C 0.029579 3 C 0.029579 4 C -0.031875 5 C 0.002296 6 C 0.002296 Electronic spatial extent (au): = 508.2738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9263 YYYY= -295.4762 ZZZZ= -60.8113 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1108 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566040075D+02 E-N=-9.769026635187D+02 KE= 2.310702767548D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184926 15.882063 2 O -10.184723 15.887382 3 O -10.181281 15.879026 4 O -10.181276 15.879187 5 O -10.178739 15.878824 6 O -10.178423 15.886177 7 O -0.830300 1.419656 8 O -0.734818 1.480466 9 O -0.734337 1.570653 10 O -0.612582 1.422452 11 O -0.582388 1.404168 12 O -0.500394 0.933239 13 O -0.482824 1.204860 14 O -0.437451 1.017374 15 O -0.414282 1.375260 16 O -0.409557 1.201301 17 O -0.385813 1.195959 18 O -0.364717 1.090138 19 O -0.328119 1.372587 20 O -0.313209 1.333399 21 O -0.299454 1.035111 22 O -0.205534 1.185855 23 V -0.017099 1.275007 24 V 0.087439 1.264397 25 V 0.097602 0.949207 26 V 0.139784 0.930289 27 V 0.141194 1.058624 28 V 0.153433 0.988390 29 V 0.168561 1.270859 30 V 0.173872 1.208760 31 V 0.194524 1.184255 32 V 0.212177 1.077840 33 V 0.234549 1.426703 34 V 0.256401 1.641528 35 V 0.269832 1.467056 36 V 0.342138 1.413717 37 V 0.408964 1.817365 38 V 0.482470 1.628976 39 V 0.487831 1.517299 40 V 0.530941 1.953036 41 V 0.552145 1.763371 42 V 0.582371 1.939074 43 V 0.586185 2.105917 44 V 0.601620 2.225218 45 V 0.608767 2.045169 46 V 0.637385 2.141045 47 V 0.643083 2.560781 48 V 0.648371 1.998353 49 V 0.661953 2.269235 50 V 0.724471 2.229357 51 V 0.734614 2.176180 52 V 0.765705 2.541571 53 V 0.833991 2.578880 54 V 0.850271 2.670957 55 V 0.851711 2.756100 56 V 0.865259 2.638833 57 V 0.876705 2.647845 58 V 0.909491 2.725512 59 V 0.912494 2.524785 60 V 0.943331 2.608214 61 V 0.952752 2.654482 62 V 0.965007 2.506398 63 V 1.063429 2.192805 64 V 1.066519 2.232498 65 V 1.086126 2.133542 66 V 1.166710 2.259604 67 V 1.250670 2.325634 68 V 1.345485 2.444079 69 V 1.385829 2.441854 70 V 1.410882 2.481037 71 V 1.508589 2.637444 72 V 1.517417 2.712524 73 V 1.579183 2.734359 74 V 1.598286 2.740332 75 V 1.703920 2.741890 76 V 1.727494 3.076437 77 V 1.852850 3.098231 78 V 1.861083 3.120863 79 V 1.901946 3.181440 80 V 1.933652 3.448412 81 V 1.943513 3.337560 82 V 2.007185 3.402905 83 V 2.036432 3.319052 84 V 2.054978 3.426068 85 V 2.181322 3.483575 86 V 2.187767 3.599847 87 V 2.226526 3.577669 88 V 2.238292 3.487710 89 V 2.327996 3.649338 90 V 2.383218 3.764765 91 V 2.389579 3.743426 92 V 2.520231 3.898899 93 V 2.530333 4.099813 94 V 2.559984 3.895469 95 V 2.609181 4.085073 96 V 2.679283 4.302003 97 V 2.691827 4.552215 98 V 2.744415 4.443184 99 V 2.946020 4.824717 100 V 3.174993 4.902682 101 V 4.099160 10.157254 102 V 4.160985 10.201505 103 V 4.172040 10.226217 104 V 4.373233 10.217753 105 V 4.386640 10.231232 106 V 4.602484 10.324310 Total kinetic energy from orbitals= 2.310702767548D+02 Exact polarizability: 69.202 0.000 69.204 0.000 -1.584 34.738 Approx polarizability: 104.992 0.000 105.300 0.000 -2.445 51.096 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 --- -12.5826 -7.8901 -5.0176 -0.0008 0.0002 0.0003 Low frequencies --- 188.8620 300.9326 480.9872 Diagonal vibrational polarizability: 0.9964123 1.1419977 3.9886250 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 -- 188.8620 300.9322 480.9872 Red. masses -- 1.7769 2.2137 2.7317 Frc consts -- 0.0373 0.1181 0.3723 IR Inten -- 0.5325 0.7606 5.2776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 0.05 0.05 2 6 0.04 -0.05 0.14 -0.05 0.01 -0.04 0.13 -0.13 -0.07 3 6 0.04 0.05 -0.14 0.05 0.01 -0.04 -0.13 -0.13 -0.07 4 6 -0.02 0.01 0.05 0.00 0.00 0.18 -0.09 0.05 0.05 5 6 -0.02 0.01 0.09 0.02 -0.03 -0.13 -0.11 0.11 -0.04 6 6 -0.02 -0.01 -0.09 -0.02 -0.03 -0.13 0.11 0.11 -0.04 7 1 -0.06 -0.03 -0.17 0.05 0.03 0.45 -0.04 0.08 0.34 8 1 0.29 -0.28 0.18 -0.34 0.08 -0.09 0.31 -0.33 -0.03 9 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 10 1 -0.06 0.03 0.17 -0.05 0.03 0.45 0.04 0.08 0.34 11 1 -0.04 0.04 0.24 0.04 0.01 -0.13 -0.17 0.06 0.15 12 1 -0.04 -0.04 -0.24 -0.04 0.01 -0.13 0.17 0.06 0.15 13 1 0.29 0.28 -0.18 0.34 0.08 -0.09 -0.31 -0.33 -0.03 14 1 -0.07 0.00 0.41 0.07 0.00 -0.29 0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.2811 572.6048 674.6972 Red. masses -- 2.1597 5.4082 1.2803 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2279 0.1701 51.8191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 0.01 0.04 0.01 0.06 2 6 0.01 -0.02 -0.01 0.19 0.06 -0.03 0.02 -0.04 0.01 3 6 0.01 0.02 0.01 0.19 -0.06 0.03 -0.02 -0.04 0.01 4 6 -0.03 0.00 0.15 0.00 -0.34 -0.01 -0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 -0.21 -0.03 0.03 -0.05 0.04 0.02 6 6 0.00 0.02 0.17 -0.21 0.03 -0.03 0.05 0.04 0.02 7 1 -0.01 0.01 0.02 0.07 0.36 0.19 -0.10 -0.05 -0.45 8 1 0.31 -0.07 0.04 0.18 0.07 -0.03 -0.19 -0.02 -0.03 9 1 -0.13 0.05 -0.23 0.03 0.19 0.03 -0.13 -0.01 -0.16 10 1 -0.01 -0.01 -0.02 0.07 -0.36 -0.19 0.10 -0.05 -0.45 11 1 0.04 -0.08 -0.52 -0.06 0.22 -0.05 -0.03 -0.07 -0.43 12 1 0.04 0.08 0.52 -0.06 -0.22 0.05 0.03 -0.07 -0.43 13 1 0.31 0.07 -0.04 0.18 -0.07 0.03 0.19 -0.02 -0.03 14 1 -0.13 -0.05 0.23 0.03 -0.19 -0.03 0.13 -0.01 -0.16 7 8 9 A A A Frequencies -- 765.3095 781.6926 858.6991 Red. masses -- 1.6605 1.4977 3.3444 Frc consts -- 0.5730 0.5392 1.4529 IR Inten -- 8.0507 0.7899 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.08 -0.01 -0.05 -0.03 -0.10 -0.13 0.03 2 6 0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 -0.16 -0.06 3 6 -0.01 -0.03 0.09 0.00 0.01 0.03 0.20 0.16 0.06 4 6 -0.02 -0.05 -0.08 -0.01 0.05 0.03 -0.10 0.13 -0.03 5 6 -0.09 0.06 -0.02 -0.01 0.04 0.13 -0.08 0.02 -0.04 6 6 0.09 0.06 -0.02 -0.01 -0.04 -0.13 -0.08 -0.02 0.04 7 1 -0.07 -0.02 0.16 0.07 0.02 0.62 -0.31 -0.15 -0.06 8 1 -0.22 0.42 0.03 0.10 0.00 -0.01 -0.05 -0.04 -0.10 9 1 -0.13 -0.16 -0.31 -0.03 0.01 -0.04 0.25 0.29 0.30 10 1 0.07 -0.02 0.16 0.07 -0.02 -0.62 -0.31 0.15 0.06 11 1 -0.13 0.06 0.23 0.02 -0.03 -0.26 -0.14 -0.04 0.05 12 1 0.13 0.06 0.23 0.02 0.03 0.26 -0.14 0.04 -0.05 13 1 0.22 0.42 0.03 0.10 0.00 0.01 -0.05 0.04 0.10 14 1 0.13 -0.16 -0.31 -0.03 -0.01 0.04 0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.1546 971.1857 972.5984 Red. masses -- 2.2689 2.7575 1.3135 Frc consts -- 1.1766 1.5324 0.7321 IR Inten -- 5.3788 0.6533 2.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.03 0.05 -0.09 0.00 -0.01 0.03 -0.07 2 6 -0.15 -0.05 0.03 0.03 0.09 0.04 0.03 -0.02 0.00 3 6 0.15 -0.05 0.03 0.03 -0.09 -0.04 -0.03 -0.02 0.00 4 6 -0.08 0.14 -0.03 0.05 0.09 0.00 0.01 0.03 -0.07 5 6 -0.05 -0.04 -0.02 -0.12 0.20 -0.06 0.02 -0.01 0.08 6 6 0.05 -0.04 -0.02 -0.12 -0.20 0.06 -0.02 -0.01 0.08 7 1 0.23 0.15 -0.05 0.42 -0.11 -0.11 0.06 0.09 0.43 8 1 -0.13 -0.16 0.03 0.05 0.12 0.04 0.02 0.08 -0.01 9 1 0.33 -0.34 0.04 0.11 -0.19 -0.02 -0.01 -0.08 -0.05 10 1 -0.23 0.15 -0.05 0.42 0.11 0.11 -0.06 0.09 0.43 11 1 -0.18 -0.24 0.08 -0.04 0.38 -0.05 0.07 -0.12 -0.51 12 1 0.18 -0.24 0.08 -0.04 -0.38 0.05 -0.07 -0.12 -0.51 13 1 0.13 -0.16 0.03 0.05 -0.12 -0.04 -0.02 0.08 -0.01 14 1 -0.33 -0.34 0.04 0.11 0.19 0.02 0.01 -0.08 -0.05 13 14 15 A A A Frequencies -- 989.2990 1012.5570 1053.4003 Red. masses -- 1.2515 3.2660 1.9997 Frc consts -- 0.7217 1.9729 1.3074 IR Inten -- 0.0431 2.6507 1.0960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 0.01 0.17 0.01 -0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 -0.09 0.03 0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 0.02 -0.01 -0.18 4 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 -0.01 -0.01 0.10 5 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 0.01 -0.02 0.00 6 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 0.01 0.02 0.00 7 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 -0.02 0.04 0.14 8 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 -0.48 0.12 0.09 9 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 0.28 -0.02 0.29 10 1 -0.04 0.04 0.39 0.00 0.14 -0.21 -0.02 -0.04 -0.14 11 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 0.04 -0.01 -0.14 12 1 0.07 0.05 0.56 -0.14 -0.04 0.30 0.04 0.01 0.14 13 1 -0.06 0.04 0.00 0.09 0.21 -0.02 -0.48 -0.12 -0.09 14 1 0.01 -0.03 -0.02 0.26 -0.19 -0.26 0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0682 1182.6049 1201.2287 Red. masses -- 1.7039 1.0321 1.1379 Frc consts -- 1.1668 0.8505 0.9674 IR Inten -- 2.0328 0.0084 4.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 0.13 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 3 6 0.06 -0.13 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.05 4 6 -0.05 0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 -0.01 0.06 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 7 1 -0.16 -0.05 -0.04 -0.42 0.02 0.04 -0.13 -0.01 -0.07 8 1 0.21 0.26 0.04 0.05 0.01 -0.01 0.37 0.47 0.00 9 1 0.18 -0.38 -0.09 0.16 -0.30 -0.04 0.20 -0.23 0.05 10 1 -0.16 0.05 0.04 -0.42 -0.02 -0.04 0.13 -0.01 -0.07 11 1 -0.16 -0.34 -0.04 0.22 0.39 -0.03 -0.04 -0.07 -0.05 12 1 -0.16 0.34 0.04 0.22 -0.39 0.03 0.04 -0.07 -0.05 13 1 0.21 -0.26 -0.04 0.05 -0.01 0.01 -0.37 0.47 0.00 14 1 0.18 0.38 0.09 0.16 0.30 0.04 -0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.5000 1280.9401 1369.8439 Red. masses -- 1.1002 1.2137 1.2873 Frc consts -- 0.9546 1.1733 1.4232 IR Inten -- 0.9369 5.0253 0.5174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 2 6 0.00 0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 3 6 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 4 6 0.04 0.03 -0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 5 6 -0.02 -0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 6 6 0.02 -0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 7 1 -0.53 0.04 0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 8 1 -0.06 -0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 9 1 -0.05 0.12 0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 10 1 0.53 0.04 0.08 -0.20 0.02 0.00 0.33 0.00 0.04 11 1 -0.21 -0.37 0.05 0.13 0.19 0.00 0.16 0.30 -0.03 12 1 0.21 -0.37 0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 13 1 0.06 -0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 14 1 0.05 0.12 0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.3866 1418.5124 1456.0619 Red. masses -- 1.5658 1.5850 1.6794 Frc consts -- 1.7553 1.8791 2.0977 IR Inten -- 2.7498 1.4561 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 2 6 -0.05 -0.14 0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 4 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 5 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.14 -0.02 6 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.14 0.02 7 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 -0.49 0.05 0.06 8 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 -0.10 0.01 0.00 9 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 -0.08 0.04 -0.06 10 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 -0.49 -0.05 -0.06 11 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 -0.28 -0.35 0.03 12 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 -0.28 0.35 -0.03 13 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 -0.10 -0.01 0.00 14 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 -0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0470 1510.5987 1659.5606 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4305 1.4879 11.4644 IR Inten -- 1.7412 2.1633 1.6183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 2 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 3 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 5 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 7 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 8 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 9 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 10 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 11 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 12 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 13 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 14 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 28 29 30 A A A Frequencies -- 1724.3726 2980.0094 2991.1504 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3945 5.6240 5.6400 IR Inten -- 0.5256 14.8842 63.0372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 3 6 -0.04 -0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 4 6 0.29 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.15 -0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.07 -0.01 0.01 -0.10 0.02 0.69 -0.09 0.01 0.68 9 1 -0.12 0.03 -0.11 -0.04 -0.03 0.04 0.13 0.08 -0.09 10 1 -0.25 0.15 -0.07 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.42 -0.06 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 1 -0.07 -0.01 0.01 -0.10 -0.02 -0.69 0.09 0.01 0.68 14 1 0.12 0.03 -0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 31 32 33 A A A Frequencies -- 3075.6897 3075.9931 3166.1147 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0877 6.0541 6.4003 IR Inten -- 25.3855 41.9622 0.2041 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 -0.04 0.00 2 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 3 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 7 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.42 -0.05 8 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 9 1 0.52 0.33 -0.29 0.54 0.35 -0.29 0.02 0.01 -0.01 10 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.42 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 0.09 13 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 14 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 -0.02 0.01 -0.01 34 35 36 A A A Frequencies -- 3173.1954 3187.6822 3197.0553 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4420 6.5643 6.6160 IR Inten -- 7.3236 58.2700 23.5471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 0.04 0.00 5 6 0.03 -0.02 0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 6 6 0.03 0.02 -0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 7 1 0.00 0.57 -0.06 0.00 -0.56 0.06 0.00 0.40 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 10 1 0.00 -0.57 0.06 0.00 -0.56 0.06 0.00 -0.40 0.05 11 1 -0.35 0.19 -0.06 0.38 -0.19 0.07 0.50 -0.27 0.09 12 1 -0.35 -0.19 0.06 -0.38 -0.19 0.07 0.50 0.27 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.03 0.02 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04807 358.01972 674.99725 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00109 Z 0.00000 0.00109 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24258 0.24192 0.12832 Rotational constants (GHZ): 5.05462 5.04090 2.67370 Zero-point vibrational energy 322398.8 (Joules/Mol) 77.05517 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.73 432.97 692.03 747.13 823.85 (Kelvin) 970.74 1101.11 1124.68 1235.47 1349.79 1397.32 1399.35 1423.38 1456.84 1515.61 1551.10 1701.50 1728.30 1745.95 1842.98 1970.90 1984.63 2040.92 2094.95 2156.79 2173.41 2387.73 2480.98 4287.56 4303.59 4425.23 4425.66 4555.33 4565.51 4586.36 4599.84 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= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.349 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328484D-43 -43.483486 -100.124427 Total V=0 0.996046D+13 12.998279 29.929644 Vib (Bot) 0.110943D-55 -55.954900 -128.840918 Vib (Bot) 1 0.106015D+01 0.025369 0.058415 Vib (Bot) 2 0.631627D+00 -0.199539 -0.459456 Vib (Bot) 3 0.347421D+00 -0.459144 -1.057219 Vib (Bot) 4 0.311046D+00 -0.507176 -1.167815 Vib (Bot) 5 0.268089D+00 -0.571721 -1.316435 Vib (V=0) 0.336407D+01 0.526865 1.213152 Vib (V=0) 1 0.167215D+01 0.223274 0.514108 Vib (V=0) 2 0.130558D+01 0.115802 0.266644 Vib (V=0) 3 0.110885D+01 0.044874 0.103326 Vib (V=0) 4 0.108885D+01 0.036970 0.085126 Vib (V=0) 5 0.106734D+01 0.028302 0.065167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105151D+06 5.021814 11.563155 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001389 0.000000825 -0.000005135 2 6 -0.000003376 0.000007959 0.000007642 3 6 -0.000003380 -0.000007953 -0.000007640 4 6 0.000001388 -0.000000834 0.000005138 5 6 0.000000172 0.000001635 -0.000001321 6 6 0.000000166 -0.000001632 0.000001318 7 1 0.000000461 -0.000000261 0.000001896 8 1 -0.000000294 0.000000802 0.000003057 9 1 0.000001797 -0.000000168 -0.000002629 10 1 0.000000462 0.000000261 -0.000001895 11 1 -0.000000142 0.000000180 -0.000001532 12 1 -0.000000143 -0.000000179 0.000001531 13 1 -0.000000296 -0.000000805 -0.000003058 14 1 0.000001796 0.000000170 0.000002627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007959 RMS 0.000003032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005393 RMS 0.000001406 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 --- 0.00256 0.00706 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03805 0.04123 0.04525 Eigenvalues --- 0.05232 0.07533 0.08055 0.09380 0.10158 Eigenvalues --- 0.11041 0.11483 0.12466 0.12502 0.18102 Eigenvalues --- 0.18335 0.20186 0.25968 0.27276 0.28425 Eigenvalues --- 0.31776 0.31912 0.32924 0.33642 0.33922 Eigenvalues --- 0.35730 0.35764 0.35865 0.35911 0.56517 Eigenvalues --- 0.57610 Angle between quadratic step and forces= 56.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028373 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R2 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90962 -0.00001 0.00000 -0.00006 -0.00006 2.90955 R5 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R6 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R7 2.85779 0.00000 0.00000 0.00001 0.00001 2.85779 R8 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R9 2.08556 0.00000 0.00000 0.00001 0.00001 2.08557 R10 2.53850 0.00000 0.00000 0.00001 0.00001 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77263 0.00000 0.00000 0.00001 0.00001 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A2 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A3 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A4 1.95327 0.00000 0.00000 -0.00011 -0.00011 1.95317 A5 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A6 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A7 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A8 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A9 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A10 1.95327 0.00000 0.00000 -0.00011 -0.00011 1.95317 A11 1.91887 0.00000 0.00000 0.00003 0.00003 1.91889 A12 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A13 1.93485 0.00000 0.00000 0.00004 0.00004 1.93489 A14 1.89244 0.00000 0.00000 0.00002 0.00002 1.89247 A15 1.84949 0.00000 0.00000 0.00002 0.00002 1.84951 A16 2.10157 0.00000 0.00000 -0.00007 -0.00007 2.10151 A17 2.07106 0.00000 0.00000 0.00005 0.00005 2.07111 A18 2.10846 0.00000 0.00000 0.00002 0.00002 2.10848 A19 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 A22 2.10691 0.00000 0.00000 -0.00002 -0.00002 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06902 0.00000 0.00000 0.00001 0.00001 2.06903 D1 -0.52447 0.00000 0.00000 -0.00040 -0.00040 -0.52487 D2 1.58611 0.00000 0.00000 -0.00045 -0.00045 1.58566 D3 -2.67371 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D4 2.68592 0.00000 0.00000 -0.00037 -0.00037 2.68555 D5 -1.48669 0.00000 0.00000 -0.00043 -0.00043 -1.48711 D6 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D7 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D8 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D9 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D10 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D11 0.73591 0.00000 0.00000 0.00057 0.00057 0.73649 D12 2.89417 0.00000 0.00000 0.00057 0.00057 2.89474 D13 -1.36345 0.00000 0.00000 0.00061 0.00061 -1.36283 D14 -1.36344 0.00000 0.00000 0.00061 0.00061 -1.36283 D15 0.79481 0.00000 0.00000 0.00061 0.00061 0.79542 D16 2.82038 0.00000 0.00000 0.00065 0.00065 2.82103 D17 2.89417 0.00000 0.00000 0.00057 0.00057 2.89474 D18 -1.23075 0.00000 0.00000 0.00056 0.00056 -1.23019 D19 0.79481 0.00000 0.00000 0.00061 0.00061 0.79542 D20 -0.52447 0.00000 0.00000 -0.00040 -0.00040 -0.52487 D21 2.68592 0.00000 0.00000 -0.00037 -0.00037 2.68555 D22 -2.67371 0.00000 0.00000 -0.00039 -0.00039 -2.67410 D23 0.53668 0.00000 0.00000 -0.00036 -0.00036 0.53632 D24 1.58611 0.00000 0.00000 -0.00045 -0.00045 1.58566 D25 -1.48669 0.00000 0.00000 -0.00043 -0.00043 -1.48711 D26 0.03374 0.00000 0.00000 0.00002 0.00002 0.03376 D27 -3.08731 0.00000 0.00000 0.00003 0.00003 -3.08729 D28 3.10505 0.00000 0.00000 -0.00001 -0.00001 3.10504 D29 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D30 0.24046 0.00000 0.00000 0.00019 0.00019 0.24065 D31 -2.92123 0.00000 0.00000 0.00018 0.00018 -2.92104 D32 -2.92123 0.00000 0.00000 0.00018 0.00018 -2.92104 D33 0.20027 0.00000 0.00000 0.00018 0.00018 0.20045 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-7.485409D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1036 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0964 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0964 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1036 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4113 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6631 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8061 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9142 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.429 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.8589 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.5346 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.943 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9679 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9142 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.943 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.5346 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.8589 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.429 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9679 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4113 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6631 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8061 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7172 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7264 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5463 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7172 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7264 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5463 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.0497 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 90.8776 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -153.1923 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 153.892 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -85.1808 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 30.7494 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.9332 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -176.8901 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 177.9063 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 42.1647 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 165.8239 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -78.1196 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -78.1196 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 45.5395 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 161.596 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 165.8239 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -70.517 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) 45.5395 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -30.0497 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 153.892 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -153.1922 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 30.7494 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 90.8776 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -85.1808 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.9332 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -176.8901 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 177.9063 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 13.7775 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -167.3739 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -167.3739 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 11.4746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RB3LYP|6-31G(d)|C6H8|JX3515|08-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-0.1055537729,-1.4234970367,-0.092 7493344|C,1.2035288974,-0.7362355233,0.2249767255|C,1.2035170906,0.736 2618276,-0.2249501642|C,-0.105584984,1.4234959958,0.0927551636|C,-1.25 20907236,0.7239508616,0.1185505663|C,-1.2520737266,-0.7239758774,-0.11 8562721|H,-0.1076428355,-2.5020702515,-0.2347916481|H,1.3698502159,-0. 78912855,1.3147221801|H,2.0450651629,1.2677539279,0.2347539137|H,-0.10 76988402,2.5020691773,0.2347973594|H,-2.2028333595,1.2214771113,0.2968 136771|H,-2.2028031532,-1.2215220003,-0.2968408163|H,1.3698546457,0.78 91584107,-1.3146929676|H,2.0450953831,-1.2677100731,-0.2347139342||Ver 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,-0.00033342,-0.00002997,-0.00059361,0.00027600,0.00046460,-0.00000074 ,-0.00002201,-0.00000374,-0.00035697,0.00017468,-0.00031833,-0.0007087 5,-0.00026017,0.00116558,-0.09318173,0.05764318,0.10300901||-0.0000013 9,-0.00000083,0.00000514,0.00000338,-0.00000796,-0.00000764,0.00000338 ,0.00000795,0.00000764,-0.00000139,0.00000083,-0.00000514,-0.00000017, -0.00000163,0.00000132,-0.00000017,0.00000163,-0.00000132,-0.00000046, 0.00000026,-0.00000190,0.00000029,-0.00000080,-0.00000306,-0.00000180, 0.00000017,0.00000263,-0.00000046,-0.00000026,0.00000190,0.00000014,-0 .00000018,0.00000153,0.00000014,0.00000018,-0.00000153,0.00000030,0.00 000081,0.00000306,-0.00000180,-0.00000017,-0.00000263|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:32:50 2018.