Entering Link 1 = C:\G03W\l1.exe PID= 644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\qstboat.chk ------------------------------------------------ # opt=qst2 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95441 -0.16465 0.63495 C 1.8269 -0.68044 0.14408 C 0.67788 0.11475 -0.41278 C -0.44272 -0.30954 0.56743 C 0.32815 -1.24791 1.45505 C 0.51938 -1.08661 2.7649 H 3.74814 -0.79281 1.03072 H 1.69619 -1.76446 0.14617 H 0.76645 -2.11648 0.95943 H 0.10389 -0.2361 3.30235 H 1.09335 -1.79798 3.3529 H 3.12952 0.90948 0.65579 H 0.43008 -0.15879 -1.4487 H 0.86244 1.19709 -0.40863 H -0.87722 0.53841 1.11307 H -1.27188 -0.8032 0.04003 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45641 -0.31473 0.57941 C 0.31445 -1.25309 1.46703 C 0.50568 -1.0918 2.77688 C 2.94071 -0.16983 0.64693 C 1.8132 -0.68563 0.15606 C 0.66419 0.10956 -0.4008 H -1.28558 -0.80838 0.05201 H 0.75275 -2.12167 0.97141 H 1.6825 -1.76964 0.15815 H 0.84874 1.1919 -0.39665 H 0.41638 -0.16397 -1.43672 H -0.89092 0.53322 1.12505 H 1.07965 -1.80317 3.36488 H 0.09019 -0.24129 3.31433 H 3.11582 0.90429 0.66777 H 3.73445 -0.79799 1.0427 Iteration 1 RMS(Cart)= 0.09355219 RMS(Int)= 0.24284279 Iteration 2 RMS(Cart)= 0.05382121 RMS(Int)= 0.18001249 Iteration 3 RMS(Cart)= 0.05562386 RMS(Int)= 0.12690802 Iteration 4 RMS(Cart)= 0.06147752 RMS(Int)= 0.08227034 Iteration 5 RMS(Cart)= 0.05329451 RMS(Int)= 0.04485761 Iteration 6 RMS(Cart)= 0.04584641 RMS(Int)= 0.01936243 Iteration 7 RMS(Cart)= 0.00996677 RMS(Int)= 0.01788888 Iteration 8 RMS(Cart)= 0.00007429 RMS(Int)= 0.01788878 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.456 1.5481 3.3639 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.456 3.3639 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8753 121.8691 112.9146 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3328 121.6515 113.0371 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.073 116.4789 106.6558 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3785 118.9809 115.7287 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3785 115.7287 118.9809 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6866 100.0 60.9891 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8753 112.9146 121.8691 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3328 113.0371 121.6515 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7785 111.4175 98.0288 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0717 112.9206 112.0107 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.073 106.6558 116.4789 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6866 100.0 60.9891 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0717 112.9206 112.0107 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7785 111.4175 98.0288 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3328 113.0371 121.6515 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8753 112.9146 121.8691 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.073 106.6558 116.4789 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2387 125.2858 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3785 115.7287 118.9809 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3785 118.9809 115.7287 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3328 121.6515 113.0371 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8753 121.8691 112.9146 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.073 116.4789 106.6558 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6866 60.9891 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7785 98.0288 111.4175 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0717 112.0107 112.9206 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6866 60.9891 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0717 112.0107 112.9206 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7785 98.0288 111.4175 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.987 179.5641 -122.9156 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7952 0.387 57.8835 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6994 -0.7187 -1.7241 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0827 -179.8958 179.075 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.46 -118.5883 -98.58 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.987 122.9156 -179.5641 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6995 1.724 0.7187 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7578 60.6126 80.5972 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7952 -57.8835 -0.387 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0827 -179.075 179.8958 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9814 120.3967 115.0264 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6841 -119.5944 -122.1059 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6841 119.5944 122.1059 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3345 -120.0089 -122.8677 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9814 -120.3967 -115.0264 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3345 120.0089 122.8677 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.46 118.5883 98.58 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7578 -60.6126 -80.5972 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6995 -1.724 -0.7187 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0827 179.075 -179.8958 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.987 -122.9156 179.5641 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7952 57.8835 0.387 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6994 0.7187 1.724 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.987 -179.5641 122.9156 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0827 179.8958 -179.075 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7952 -0.387 -57.8835 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.46 98.58 118.5883 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7578 -80.5972 -60.6126 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9815 -115.0264 -120.3967 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6841 122.1059 119.5944 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6841 -122.1059 -119.5944 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3345 122.8677 120.0089 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9815 115.0264 120.3967 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3345 -122.8677 -120.0089 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.46 -98.58 -118.5883 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7578 80.5972 60.6126 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708217 -0.238841 1.038346 2 6 0 1.730943 -0.661784 0.100673 3 6 0 0.982792 0.196822 -0.745636 4 6 0 -0.795022 -0.476304 0.809441 5 6 0 0.285558 -1.209045 1.364971 6 6 0 0.930403 -0.911968 2.593423 7 1 0 3.547040 -0.887132 1.305461 8 1 0 1.529904 -1.732883 0.033542 9 1 0 0.658655 -2.062761 0.795635 10 1 0 0.573054 -0.073234 3.196742 11 1 0 1.392262 -1.702988 3.190274 12 1 0 2.945596 0.825073 1.121449 13 1 0 0.622528 -0.148703 -1.718301 14 1 0 1.168907 1.273680 -0.715537 15 1 0 -1.203636 0.375374 1.359756 16 1 0 -1.532250 -0.964559 0.166511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418864 0.000000 3 C 2.519819 1.418864 0.000000 4 C 3.518732 2.630068 2.456010 0.000000 5 C 2.630068 1.996768 2.630068 1.418864 0.000000 6 C 2.456010 2.630068 3.518732 2.519819 1.418864 7 H 1.093278 2.191005 3.457937 4.389570 3.277871 8 H 2.151793 1.091868 2.151793 2.754323 1.896182 9 H 2.754323 1.896182 2.754323 2.151793 1.091868 10 H 3.040563 3.357491 3.972803 2.780882 2.174421 11 H 2.916548 3.277871 4.389570 3.457937 2.191005 12 H 1.093237 2.174421 2.780882 3.972803 3.357491 13 H 3.457937 2.191005 1.093278 2.916548 3.277871 14 H 2.780882 2.174421 1.093237 3.040563 3.357491 15 H 3.972803 3.357491 3.040563 1.093237 2.174421 16 H 4.389570 3.277871 2.916548 1.093278 2.191005 6 7 8 9 10 6 C 0.000000 7 H 2.916548 0.000000 8 H 2.754323 2.530200 0.000000 9 H 2.151793 3.159872 1.203611 0.000000 10 H 1.093237 3.617177 3.698085 3.119433 0.000000 11 H 1.093278 2.976778 3.159872 2.530200 1.824073 12 H 3.040563 1.824073 3.119433 3.698085 3.277615 13 H 4.389570 4.270971 2.530200 3.159872 4.915872 14 H 3.972803 3.795928 3.119433 3.698085 4.180329 15 H 2.780882 4.915872 3.698085 3.119433 2.594686 16 H 3.457937 5.205996 3.159872 2.530200 3.795928 11 12 13 14 15 11 H 0.000000 12 H 3.617177 0.000000 13 H 5.205996 3.795928 0.000000 14 H 4.915872 2.594686 1.824073 0.000000 15 H 3.795928 4.180329 3.617177 3.277615 0.000000 16 H 4.270971 4.915872 2.976778 3.617177 1.824073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259910 -1.228005 0.194323 2 6 0 0.000000 -0.998384 -0.416478 3 6 0 1.259910 -1.228005 0.194323 4 6 0 1.259910 1.228005 0.194323 5 6 0 0.000000 0.998384 -0.416478 6 6 0 -1.259910 1.228005 0.194323 7 1 0 -2.135485 -1.488389 -0.406363 8 1 0 0.000000 -0.601805 -1.433779 9 1 0 0.000000 0.601805 -1.433779 10 1 0 -1.297343 1.638807 1.206750 11 1 0 -2.135485 1.488389 -0.406363 12 1 0 -1.297343 -1.638807 1.206750 13 1 0 2.135485 -1.488389 -0.406363 14 1 0 1.297343 -1.638807 1.206750 15 1 0 1.297343 1.638807 1.206750 16 1 0 2.135485 1.488389 -0.406363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2822622 3.7870958 2.3165888 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4705427902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.395681264 A.U. after 12 cycles Convg = 0.6247D-08 -V/T = 2.0096 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19076 -10.19073 -10.18445 -10.18444 -10.18442 Alpha occ. eigenvalues -- -10.18442 -0.82152 -0.74086 -0.67580 -0.64111 Alpha occ. eigenvalues -- -0.61117 -0.51405 -0.48403 -0.43748 -0.43275 Alpha occ. eigenvalues -- -0.40340 -0.38895 -0.38175 -0.36191 -0.35180 Alpha occ. eigenvalues -- -0.30467 -0.20095 -0.17795 Alpha virt. eigenvalues -- -0.03701 -0.03144 0.07114 0.12026 0.12657 Alpha virt. eigenvalues -- 0.13937 0.16827 0.16857 0.17503 0.17786 Alpha virt. eigenvalues -- 0.18235 0.21024 0.28034 0.28742 0.33560 Alpha virt. eigenvalues -- 0.36289 0.40260 0.46579 0.47205 0.53091 Alpha virt. eigenvalues -- 0.54633 0.56526 0.58961 0.60810 0.62047 Alpha virt. eigenvalues -- 0.62435 0.63678 0.64436 0.71483 0.78862 Alpha virt. eigenvalues -- 0.79049 0.79361 0.79386 0.84670 0.85705 Alpha virt. eigenvalues -- 0.86334 0.87422 0.88701 0.92112 0.92465 Alpha virt. eigenvalues -- 0.93332 0.96763 0.98481 1.00127 1.12655 Alpha virt. eigenvalues -- 1.17677 1.22930 1.26440 1.26537 1.35577 Alpha virt. eigenvalues -- 1.36921 1.45728 1.57616 1.60377 1.74230 Alpha virt. eigenvalues -- 1.75111 1.77721 1.84299 1.85195 1.90822 Alpha virt. eigenvalues -- 1.94947 1.95394 1.97110 1.99372 2.04796 Alpha virt. eigenvalues -- 2.09835 2.14253 2.16908 2.27112 2.28875 Alpha virt. eigenvalues -- 2.29334 2.36866 2.36911 2.41330 2.50313 Alpha virt. eigenvalues -- 2.55324 2.55459 2.75980 2.76759 2.81566 Alpha virt. eigenvalues -- 2.87558 4.14933 4.22051 4.25548 4.33545 Alpha virt. eigenvalues -- 4.43002 4.68412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136131 0.585941 -0.037857 -0.005202 -0.049257 0.020253 2 C 0.585941 4.994813 0.585941 -0.049257 -0.212852 -0.049257 3 C -0.037857 0.585941 5.136131 0.020253 -0.049257 -0.005202 4 C -0.005202 -0.049257 0.020253 5.136131 0.585941 -0.037857 5 C -0.049257 -0.212852 -0.049257 0.585941 4.994813 0.585941 6 C 0.020253 -0.049257 -0.005202 -0.037857 0.585941 5.136131 7 H 0.365648 -0.026726 0.003975 -0.000034 -0.000174 0.000342 8 H -0.058471 0.414760 -0.058471 0.003166 -0.071169 0.003166 9 H 0.003166 -0.071169 0.003166 -0.058471 0.414760 -0.058471 10 H 0.000423 0.000231 0.000488 -0.008981 -0.034435 0.369095 11 H 0.000342 -0.000174 -0.000034 0.003975 -0.026726 0.365648 12 H 0.369095 -0.034435 -0.008981 0.000488 0.000231 0.000423 13 H 0.003975 -0.026726 0.365648 0.000342 -0.000174 -0.000034 14 H -0.008981 -0.034435 0.369095 0.000423 0.000231 0.000488 15 H 0.000488 0.000231 0.000423 0.369095 -0.034435 -0.008981 16 H -0.000034 -0.000174 0.000342 0.365648 -0.026726 0.003975 7 8 9 10 11 12 1 C 0.365648 -0.058471 0.003166 0.000423 0.000342 0.369095 2 C -0.026726 0.414760 -0.071169 0.000231 -0.000174 -0.034435 3 C 0.003975 -0.058471 0.003166 0.000488 -0.000034 -0.008981 4 C -0.000034 0.003166 -0.058471 -0.008981 0.003975 0.000488 5 C -0.000174 -0.071169 0.414760 -0.034435 -0.026726 0.000231 6 C 0.000342 0.003166 -0.058471 0.369095 0.365648 0.000423 7 H 0.557747 -0.005861 0.000819 0.000254 -0.000890 -0.043131 8 H -0.005861 0.680377 -0.060211 -0.000444 0.000819 0.005645 9 H 0.000819 -0.060211 0.680377 0.005645 -0.005861 -0.000444 10 H 0.000254 -0.000444 0.005645 0.563700 -0.043131 -0.000818 11 H -0.000890 0.000819 -0.005861 -0.043131 0.557747 0.000254 12 H -0.043131 0.005645 -0.000444 -0.000818 0.000254 0.563700 13 H -0.000195 -0.005861 0.000819 0.000004 -0.000001 -0.000005 14 H -0.000005 0.005645 -0.000444 -0.000072 0.000004 0.005528 15 H 0.000004 -0.000444 0.005645 0.005528 -0.000005 -0.000072 16 H -0.000001 0.000819 -0.005861 -0.000005 -0.000195 0.000004 13 14 15 16 1 C 0.003975 -0.008981 0.000488 -0.000034 2 C -0.026726 -0.034435 0.000231 -0.000174 3 C 0.365648 0.369095 0.000423 0.000342 4 C 0.000342 0.000423 0.369095 0.365648 5 C -0.000174 0.000231 -0.034435 -0.026726 6 C -0.000034 0.000488 -0.008981 0.003975 7 H -0.000195 -0.000005 0.000004 -0.000001 8 H -0.005861 0.005645 -0.000444 0.000819 9 H 0.000819 -0.000444 0.005645 -0.005861 10 H 0.000004 -0.000072 0.005528 -0.000005 11 H -0.000001 0.000004 -0.000005 -0.000195 12 H -0.000005 0.005528 -0.000072 0.000004 13 H 0.557747 -0.043131 0.000254 -0.000890 14 H -0.043131 0.563700 -0.000818 0.000254 15 H 0.000254 -0.000818 0.563700 -0.043131 16 H -0.000890 0.000254 -0.043131 0.557747 Mulliken atomic charges: 1 1 C -0.325659 2 C -0.076712 3 C -0.325659 4 C -0.325659 5 C -0.076712 6 C -0.325659 7 H 0.148226 8 H 0.146537 9 H 0.146537 10 H 0.142520 11 H 0.148226 12 H 0.142520 13 H 0.148226 14 H 0.142520 15 H 0.142520 16 H 0.148226 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034912 2 C 0.069825 3 C -0.034912 4 C -0.034912 5 C 0.069825 6 C -0.034912 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 603.1517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4789 Tot= 0.4789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7712 YY= -41.3096 ZZ= -36.0580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2750 YY= -3.2633 ZZ= 1.9883 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1329 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5390 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.4821 YYYY= -413.0376 ZZZZ= -94.6034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.7479 XXZZ= -72.8079 YYZZ= -76.6556 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264705427902D+02 E-N=-9.947669414564D+02 KE= 2.321716251511D+02 Symmetry A1 KE= 7.450135860110D+01 Symmetry A2 KE= 3.969354008606D+01 Symmetry B1 KE= 4.118440195067D+01 Symmetry B2 KE= 7.679232451328D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010396973 -0.002210894 -0.032229075 2 6 0.092330775 0.056985154 -0.075383886 3 6 0.030077483 -0.012430549 0.009618984 4 6 0.012307210 -0.019158837 0.025162868 5 6 -0.096139716 -0.014374684 0.089473646 6 6 -0.028167247 -0.008939183 -0.016685191 7 1 -0.011191517 -0.004013902 0.006127039 8 1 0.044956425 0.021510061 -0.038227853 9 1 -0.045732588 -0.012827162 0.041098978 10 1 0.002570560 0.000838755 -0.006081258 11 1 0.007745735 0.003156235 -0.010437616 12 1 -0.006030513 -0.002417835 0.001442210 13 1 -0.007587729 -0.004923845 0.009853131 14 1 -0.002346250 -0.003348098 0.005251508 15 1 0.006254823 -0.000091508 -0.002271960 16 1 0.011349523 0.002246292 -0.006711525 ------------------------------------------------------------------- Cartesian Forces: Max 0.096139716 RMS 0.031721397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089665969 RMS 0.029589976 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05061 0.01779 0.01839 0.01840 0.03199 Eigenvalues --- 0.03253 0.03709 0.03856 0.04984 0.04984 Eigenvalues --- 0.05023 0.00732 0.05111 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10055 0.10186 0.12550 0.15994 Eigenvalues --- 0.15998 0.17460 0.21946 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41933 0.426321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05452 0.00408 0.00300 -0.05452 0.00000 R6 R7 R8 R9 R10 1 0.57846 -0.00408 -0.00300 -0.05452 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05452 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57846 -0.02570 -0.02438 -0.02788 0.00000 A5 A6 A7 A8 A9 1 -0.00950 0.00950 -0.11265 0.02570 0.02438 A10 A11 A12 A13 A14 1 -0.04000 0.00015 0.02788 -0.11265 0.00015 A15 A16 A17 A18 A19 1 -0.04000 0.02438 0.02570 0.02788 0.00000 A20 A21 A22 A23 A24 1 0.00950 -0.00950 -0.02438 -0.02570 -0.02788 A25 A26 A27 A28 A29 1 0.11265 0.04000 -0.00015 0.11265 -0.00015 A30 D1 D2 D3 D4 1 0.04000 0.16849 0.16843 -0.00437 -0.00443 D5 D6 D7 D8 D9 1 0.05534 0.16849 -0.00437 0.05527 0.16843 D10 D11 D12 D13 D14 1 -0.00443 0.00000 -0.01558 -0.00718 0.00718 D15 D16 D17 D18 D19 1 -0.00840 0.00000 0.01558 0.00000 0.00840 D20 D21 D22 D23 D24 1 -0.05534 -0.05527 0.00437 0.00443 -0.16849 D25 D26 D27 D28 D29 1 -0.16843 0.00437 -0.16849 0.00443 -0.16843 D30 D31 D32 D33 D34 1 0.05534 0.05527 0.00000 -0.01558 -0.00718 D35 D36 D37 D38 D39 1 0.00718 -0.00840 0.00000 0.01558 0.00000 D40 D41 D42 1 0.00840 -0.05534 -0.05527 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05452 0.05452 0.00000 0.05061 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00300 0.00300 -0.02999 0.01839 4 R4 -0.05452 -0.05452 0.00000 0.01840 5 R5 0.00000 0.00000 -0.05648 0.03199 6 R6 0.57846 0.57846 0.00000 0.03253 7 R7 -0.00408 -0.00408 0.00000 0.03709 8 R8 -0.00300 -0.00300 0.06340 0.03856 9 R9 -0.05452 -0.05452 0.00000 0.04984 10 R10 -0.00300 -0.00300 0.00609 0.04984 11 R11 -0.00408 -0.00408 0.00000 0.05023 12 R12 0.05452 0.05452 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05111 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57846 -0.57846 0.00367 0.07568 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02438 -0.02438 0.00000 0.08141 19 A3 -0.02788 -0.02788 -0.00640 0.08359 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.00950 -0.00950 0.00000 0.08823 22 A6 0.00950 0.00950 0.00000 0.10055 23 A7 -0.11265 -0.11265 -0.06931 0.10186 24 A8 0.02570 0.02570 0.00000 0.12550 25 A9 0.02438 0.02438 0.00000 0.15994 26 A10 -0.04000 -0.04000 0.00000 0.15998 27 A11 0.00015 0.00015 0.00000 0.17460 28 A12 0.02788 0.02788 0.05577 0.21946 29 A13 -0.11265 -0.11265 0.00000 0.34434 30 A14 0.00015 0.00015 -0.00308 0.34437 31 A15 -0.04000 -0.04000 -0.00243 0.34437 32 A16 0.02438 0.02438 -0.00260 0.34437 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02788 0.02788 -0.00044 0.34441 35 A19 0.00000 0.00000 -0.00109 0.34441 36 A20 0.00950 0.00950 -0.00335 0.34441 37 A21 -0.00950 -0.00950 -0.00776 0.34598 38 A22 -0.02438 -0.02438 -0.01747 0.34598 39 A23 -0.02570 -0.02570 0.00000 0.38202 40 A24 -0.02788 -0.02788 0.00000 0.40613 41 A25 0.11265 0.11265 0.00000 0.41933 42 A26 0.04000 0.04000 -0.05241 0.42632 43 A27 -0.00015 -0.00015 0.000001000.00000 44 A28 0.11265 0.11265 0.000001000.00000 45 A29 -0.00015 -0.00015 0.000001000.00000 46 A30 0.04000 0.04000 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16843 0.16843 0.000001000.00000 49 D3 -0.00437 -0.00437 0.000001000.00000 50 D4 -0.00443 -0.00443 0.000001000.00000 51 D5 0.05534 0.05534 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00437 -0.00437 0.000001000.00000 54 D8 0.05527 0.05527 0.000001000.00000 55 D9 0.16843 0.16843 0.000001000.00000 56 D10 -0.00443 -0.00443 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01558 -0.01558 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00840 -0.00840 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01558 0.01558 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00840 0.00840 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05527 -0.05527 0.000001000.00000 68 D22 0.00437 0.00437 0.000001000.00000 69 D23 0.00443 0.00443 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16843 -0.16843 0.000001000.00000 72 D26 0.00437 0.00437 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00443 0.00443 0.000001000.00000 75 D29 -0.16843 -0.16843 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05527 0.05527 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01558 -0.01558 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00840 -0.00840 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01558 0.01558 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00840 0.00840 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05527 -0.05527 0.000001000.00000 RFO step: Lambda0=5.061101094D-02 Lambda=-1.00605989D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.05366070 RMS(Int)= 0.00118609 Iteration 2 RMS(Cart)= 0.00156172 RMS(Int)= 0.00024199 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00024198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68126 -0.05241 0.00000 -0.01993 -0.01901 2.66225 R2 2.06600 -0.00471 0.00000 -0.00209 -0.00209 2.06390 R3 2.06592 -0.00355 0.00000 -0.00158 -0.00158 2.06434 R4 2.68126 -0.05241 0.00000 -0.01805 -0.01901 2.66225 R5 2.06333 -0.02703 0.00000 -0.01155 -0.01155 2.05178 R6 4.64119 0.08967 0.00000 0.11307 0.13297 4.77416 R7 2.06600 -0.00471 0.00000 -0.00195 -0.00209 2.06390 R8 2.06592 -0.00355 0.00000 -0.00147 -0.00158 2.06434 R9 2.68126 -0.05241 0.00000 -0.01805 -0.01901 2.66225 R10 2.06592 -0.00355 0.00000 -0.00147 -0.00158 2.06434 R11 2.06600 -0.00471 0.00000 -0.00195 -0.00209 2.06390 R12 2.68126 -0.05241 0.00000 -0.01993 -0.01901 2.66225 R13 2.06333 -0.02703 0.00000 -0.01155 -0.01155 2.05178 R14 2.06592 -0.00355 0.00000 -0.00158 -0.00158 2.06434 R15 2.06600 -0.00471 0.00000 -0.00209 -0.00209 2.06390 R16 4.64119 0.08967 0.00000 0.13296 0.13297 4.77416 A1 2.10967 -0.00496 0.00000 -0.00380 -0.00399 2.10568 A2 2.08275 -0.00805 0.00000 -0.00577 -0.00541 2.07734 A3 1.97350 0.00991 0.00000 0.00605 0.00591 1.97941 A4 2.18583 0.05191 0.00000 0.02572 0.02511 2.21094 A5 2.04864 -0.02605 0.00000 -0.01281 -0.01270 2.03594 A6 2.04864 -0.02605 0.00000 -0.01314 -0.01270 2.03594 A7 1.40825 0.03789 0.00000 0.03963 0.03536 1.44361 A8 2.10967 -0.00496 0.00000 -0.00468 -0.00399 2.10568 A9 2.08275 -0.00805 0.00000 -0.00661 -0.00541 2.07734 A10 1.81128 0.01135 0.00000 0.01078 0.00965 1.82092 A11 1.95602 -0.04523 0.00000 -0.03944 -0.03938 1.91664 A12 1.97350 0.00991 0.00000 0.00509 0.00591 1.97941 A13 1.40825 0.03789 0.00000 0.03963 0.03536 1.44361 A14 1.95602 -0.04523 0.00000 -0.03944 -0.03938 1.91664 A15 1.81128 0.01135 0.00000 0.01078 0.00965 1.82092 A16 2.08275 -0.00805 0.00000 -0.00661 -0.00541 2.07734 A17 2.10967 -0.00496 0.00000 -0.00468 -0.00399 2.10568 A18 1.97350 0.00991 0.00000 0.00509 0.00591 1.97941 A19 2.18583 0.05191 0.00000 0.02572 0.02511 2.21094 A20 2.04864 -0.02605 0.00000 -0.01314 -0.01270 2.03594 A21 2.04864 -0.02605 0.00000 -0.01281 -0.01270 2.03594 A22 2.08275 -0.00805 0.00000 -0.00577 -0.00541 2.07734 A23 2.10967 -0.00496 0.00000 -0.00380 -0.00399 2.10568 A24 1.97350 0.00991 0.00000 0.00605 0.00591 1.97941 A25 1.40825 0.03789 0.00000 0.03575 0.03536 1.44361 A26 1.81128 0.01135 0.00000 0.00941 0.00965 1.82092 A27 1.95602 -0.04523 0.00000 -0.03943 -0.03938 1.91664 A28 1.40825 0.03789 0.00000 0.03575 0.03536 1.44361 A29 1.95602 -0.04523 0.00000 -0.03943 -0.03938 1.91664 A30 1.81128 0.01135 0.00000 0.00941 0.00965 1.82092 D1 -2.63522 -0.02259 0.00000 -0.03739 -0.03289 -2.66811 D2 0.52002 -0.00435 0.00000 -0.01659 -0.01661 0.50341 D3 -0.02966 -0.02622 0.00000 -0.04304 -0.03842 -0.06808 D4 3.12558 -0.00799 0.00000 -0.02224 -0.02214 3.10344 D5 -1.89298 0.05798 0.00000 0.06732 0.06467 -1.82831 D6 2.63522 0.02259 0.00000 0.03159 0.03289 2.66811 D7 0.02966 0.02622 0.00000 0.04319 0.03842 0.06808 D8 1.23496 0.03975 0.00000 0.04653 0.04839 1.28335 D9 -0.52002 0.00435 0.00000 0.01080 0.01661 -0.50341 D10 -3.12558 0.00799 0.00000 0.02240 0.02214 -3.10344 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05916 0.00406 0.00000 0.00644 0.00525 2.06442 D13 -2.08888 -0.00148 0.00000 -0.00213 -0.00289 -2.09177 D14 2.08888 0.00148 0.00000 0.00213 0.00289 2.09177 D15 -2.13514 0.00554 0.00000 0.00856 0.00814 -2.12700 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05916 -0.00406 0.00000 -0.00644 -0.00525 -2.06442 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13514 -0.00554 0.00000 -0.00856 -0.00814 2.12700 D20 1.89298 -0.05798 0.00000 -0.06732 -0.06467 1.82831 D21 -1.23496 -0.03975 0.00000 -0.04653 -0.04839 -1.28335 D22 -0.02966 -0.02622 0.00000 -0.04319 -0.03842 -0.06808 D23 3.12558 -0.00799 0.00000 -0.02240 -0.02214 3.10344 D24 -2.63522 -0.02259 0.00000 -0.03159 -0.03289 -2.66811 D25 0.52002 -0.00435 0.00000 -0.01080 -0.01661 0.50341 D26 0.02966 0.02622 0.00000 0.04304 0.03842 0.06808 D27 2.63522 0.02259 0.00000 0.03739 0.03289 2.66811 D28 -3.12558 0.00799 0.00000 0.02224 0.02214 -3.10344 D29 -0.52002 0.00435 0.00000 0.01659 0.01661 -0.50341 D30 1.89298 -0.05798 0.00000 -0.06922 -0.06467 1.82831 D31 -1.23496 -0.03975 0.00000 -0.04843 -0.04839 -1.28335 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05916 -0.00406 0.00000 -0.00590 -0.00525 -2.06442 D34 2.08888 0.00148 0.00000 0.00237 0.00289 2.09177 D35 -2.08888 -0.00148 0.00000 -0.00237 -0.00289 -2.09177 D36 2.13514 -0.00554 0.00000 -0.00827 -0.00814 2.12700 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05916 0.00406 0.00000 0.00590 0.00525 2.06442 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13514 0.00554 0.00000 0.00827 0.00814 -2.12700 D41 -1.89298 0.05798 0.00000 0.06922 0.06467 -1.82831 D42 1.23496 0.03975 0.00000 0.04843 0.04839 1.28335 Item Value Threshold Converged? Maximum Force 0.089666 0.000450 NO RMS Force 0.029590 0.000300 NO Maximum Displacement 0.204828 0.001800 NO RMS Displacement 0.054468 0.001200 NO Predicted change in Energy=-7.404402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733371 -0.232400 1.014325 2 6 0 1.793200 -0.637346 0.046429 3 6 0 1.009173 0.202953 -0.768388 4 6 0 -0.819576 -0.489459 0.831242 5 6 0 0.223152 -1.231807 1.419770 6 6 0 0.904622 -0.924812 2.613955 7 1 0 3.577283 -0.875271 1.273880 8 1 0 1.638294 -1.706223 -0.064780 9 1 0 0.552752 -2.117238 0.884758 10 1 0 0.581249 -0.062966 3.202170 11 1 0 1.357156 -1.715868 3.215853 12 1 0 2.946105 0.832430 1.133601 13 1 0 0.657840 -0.138122 -1.744641 14 1 0 1.158898 1.283693 -0.714259 15 1 0 -1.205958 0.388297 1.354310 16 1 0 -1.562287 -0.978720 0.197332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408803 0.000000 3 C 2.518027 1.408803 0.000000 4 C 3.566936 2.732106 2.526376 0.000000 5 C 2.732106 2.168986 2.732106 1.408803 0.000000 6 C 2.526376 2.732106 3.566936 2.518027 1.408803 7 H 1.092171 2.178577 3.453783 4.435893 3.376181 8 H 2.129745 1.085754 2.129745 2.885221 2.105133 9 H 2.885221 2.105133 2.885221 2.129745 1.085754 10 H 3.073598 3.428913 4.002395 2.786666 2.161336 11 H 2.990213 3.376181 4.435893 3.453783 2.178577 12 H 1.092404 2.161336 2.786666 4.002395 3.428913 13 H 3.453783 2.178577 1.092171 2.990213 3.376181 14 H 2.786666 2.161336 1.092404 3.073598 3.428913 15 H 4.002395 3.428913 3.073598 1.092404 2.161336 16 H 4.435893 3.376181 2.990213 1.092171 2.178577 6 7 8 9 10 6 C 0.000000 7 H 2.990213 0.000000 8 H 2.885221 2.498433 0.000000 9 H 2.129745 3.292671 1.499652 0.000000 10 H 1.092404 3.654362 3.806652 3.096973 0.000000 11 H 1.092171 3.067055 3.292671 2.498433 1.826008 12 H 3.073598 1.826008 3.096973 3.806652 3.266995 13 H 4.435893 4.263568 2.498433 3.292671 4.947975 14 H 4.002395 3.802947 3.096973 3.806652 4.181578 15 H 2.786666 4.947975 3.806652 3.096973 2.610045 16 H 3.453783 5.252127 3.292671 2.498433 3.802947 11 12 13 14 15 11 H 0.000000 12 H 3.654362 0.000000 13 H 5.252127 3.802947 0.000000 14 H 4.947975 2.610045 1.826008 0.000000 15 H 3.802947 4.181578 3.654362 3.266995 0.000000 16 H 4.263568 4.947975 3.067055 3.654362 1.826008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259013 1.263188 0.192208 2 6 0 0.000000 1.084493 -0.414159 3 6 0 -1.259013 1.263188 0.192208 4 6 0 -1.259013 -1.263188 0.192208 5 6 0 0.000000 -1.084493 -0.414159 6 6 0 1.259013 -1.263188 0.192208 7 1 0 2.131784 1.533528 -0.406145 8 1 0 0.000000 0.749826 -1.447048 9 1 0 0.000000 -0.749826 -1.447048 10 1 0 1.305022 -1.633498 1.218901 11 1 0 2.131784 -1.533528 -0.406145 12 1 0 1.305022 1.633498 1.218901 13 1 0 -2.131784 1.533528 -0.406145 14 1 0 -1.305022 1.633498 1.218901 15 1 0 -1.305022 -1.633498 1.218901 16 1 0 -2.131784 -1.533528 -0.406145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2816082 3.5353090 2.2218390 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5466071808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.453070039 A.U. after 13 cycles Convg = 0.5939D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010598258 0.000707946 -0.023913276 2 6 0.059621467 0.038352526 -0.048298462 3 6 0.022693337 -0.007698062 0.010508154 4 6 0.011598608 -0.011898816 0.020212855 5 6 -0.062349956 -0.007829032 0.058391491 6 6 -0.021692988 -0.003492808 -0.014208575 7 1 -0.010424046 -0.004065147 0.006227247 8 1 0.020685336 0.007366410 -0.018207428 9 1 -0.020604822 -0.008267119 0.017909596 10 1 0.002854033 0.000835692 -0.004624067 11 1 0.007821121 0.002842949 -0.009732032 12 1 -0.004707145 -0.002027167 0.001989791 13 1 -0.007649240 -0.004765775 0.009096223 14 1 -0.002702276 -0.002533389 0.004062699 15 1 0.004858901 0.000329470 -0.002551159 16 1 0.010595927 0.002142321 -0.006863057 ------------------------------------------------------------------- Cartesian Forces: Max 0.062349956 RMS 0.020340594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046223666 RMS 0.016270319 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05072 0.01803 0.01842 0.02059 0.03193 Eigenvalues --- 0.03435 0.03988 0.00688 0.05138 0.05222 Eigenvalues --- 0.05231 0.05334 0.06036 0.06893 0.07348 Eigenvalues --- 0.07723 0.07772 0.08001 0.08416 0.08522 Eigenvalues --- 0.08613 0.10170 0.12295 0.15989 0.15993 Eigenvalues --- 0.16540 0.17615 0.32548 0.34434 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38444 0.40403 0.40724 Eigenvalues --- 0.42022 0.536351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05456 0.00408 0.00300 -0.05456 0.00000 R6 R7 R8 R9 R10 1 0.57939 -0.00408 -0.00300 -0.05456 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05456 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57939 -0.02865 -0.02300 -0.02778 0.00000 A5 A6 A7 A8 A9 1 -0.00943 0.00943 -0.11232 0.02865 0.02300 A10 A11 A12 A13 A14 1 -0.04159 0.00055 0.02778 -0.11232 0.00055 A15 A16 A17 A18 A19 1 -0.04159 0.02300 0.02865 0.02778 0.00000 A20 A21 A22 A23 A24 1 0.00943 -0.00943 -0.02300 -0.02865 -0.02778 A25 A26 A27 A28 A29 1 0.11232 0.04159 -0.00055 0.11232 -0.00055 A30 D1 D2 D3 D4 1 0.04159 0.16789 0.16775 -0.00456 -0.00470 D5 D6 D7 D8 D9 1 0.05454 0.16789 -0.00456 0.05440 0.16775 D10 D11 D12 D13 D14 1 -0.00470 0.00000 -0.01373 -0.00477 0.00477 D15 D16 D17 D18 D19 1 -0.00897 0.00000 0.01373 0.00000 0.00897 D20 D21 D22 D23 D24 1 -0.05454 -0.05440 0.00456 0.00470 -0.16789 D25 D26 D27 D28 D29 1 -0.16775 0.00456 -0.16789 0.00470 -0.16775 D30 D31 D32 D33 D34 1 0.05454 0.05440 0.00000 -0.01373 -0.00477 D35 D36 D37 D38 D39 1 0.00477 -0.00897 0.00000 0.01373 0.00000 D40 D41 D42 1 0.00897 -0.05454 -0.05440 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.05456 0.00000 0.05072 2 R2 0.00408 0.00408 0.00000 0.01803 3 R3 0.00300 0.00300 0.00000 0.01842 4 R4 -0.05456 -0.05456 0.00399 0.02059 5 R5 0.00000 0.00000 0.00000 0.03193 6 R6 0.57939 0.57939 -0.00840 0.03435 7 R7 -0.00408 -0.00408 0.00000 0.03988 8 R8 -0.00300 -0.00300 0.00000 0.00688 9 R9 -0.05456 -0.05456 0.01202 0.05138 10 R10 -0.00300 -0.00300 0.00000 0.05222 11 R11 -0.00408 -0.00408 0.00000 0.05231 12 R12 0.05456 0.05456 0.00000 0.05334 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00300 0.00300 0.00808 0.06893 15 R15 0.00408 0.00408 0.00000 0.07348 16 R16 -0.57939 -0.57939 -0.00251 0.07723 17 A1 -0.02865 -0.02865 0.00000 0.07772 18 A2 -0.02300 -0.02300 0.00000 0.08001 19 A3 -0.02778 -0.02778 0.00757 0.08416 20 A4 0.00000 0.00000 0.00000 0.08522 21 A5 -0.00943 -0.00943 0.00000 0.08613 22 A6 0.00943 0.00943 0.00000 0.10170 23 A7 -0.11232 -0.11232 0.00000 0.12295 24 A8 0.02865 0.02865 0.00000 0.15989 25 A9 0.02300 0.02300 0.00000 0.15993 26 A10 -0.04159 -0.04159 -0.02224 0.16540 27 A11 0.00055 0.00055 0.00000 0.17615 28 A12 0.02778 0.02778 0.01593 0.32548 29 A13 -0.11232 -0.11232 0.00000 0.34434 30 A14 0.00055 0.00055 -0.00446 0.34435 31 A15 -0.04159 -0.04159 0.00000 0.34437 32 A16 0.02300 0.02300 0.00000 0.34437 33 A17 0.02865 0.02865 0.00000 0.34440 34 A18 0.02778 0.02778 -0.00190 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00943 0.00943 0.00000 0.34441 37 A21 -0.00943 -0.00943 0.00000 0.34598 38 A22 -0.02300 -0.02300 0.00000 0.38444 39 A23 -0.02865 -0.02865 -0.00433 0.40403 40 A24 -0.02778 -0.02778 0.00000 0.40724 41 A25 0.11232 0.11232 0.00000 0.42022 42 A26 0.04159 0.04159 0.06836 0.53635 43 A27 -0.00055 -0.00055 0.000001000.00000 44 A28 0.11232 0.11232 0.000001000.00000 45 A29 -0.00055 -0.00055 0.000001000.00000 46 A30 0.04159 0.04159 0.000001000.00000 47 D1 0.16789 0.16789 0.000001000.00000 48 D2 0.16775 0.16775 0.000001000.00000 49 D3 -0.00456 -0.00456 0.000001000.00000 50 D4 -0.00470 -0.00470 0.000001000.00000 51 D5 0.05454 0.05454 0.000001000.00000 52 D6 0.16789 0.16789 0.000001000.00000 53 D7 -0.00456 -0.00456 0.000001000.00000 54 D8 0.05440 0.05440 0.000001000.00000 55 D9 0.16775 0.16775 0.000001000.00000 56 D10 -0.00470 -0.00470 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01373 -0.01373 0.000001000.00000 59 D13 -0.00477 -0.00477 0.000001000.00000 60 D14 0.00477 0.00477 0.000001000.00000 61 D15 -0.00897 -0.00897 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01373 0.01373 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00897 0.00897 0.000001000.00000 66 D20 -0.05454 -0.05454 0.000001000.00000 67 D21 -0.05440 -0.05440 0.000001000.00000 68 D22 0.00456 0.00456 0.000001000.00000 69 D23 0.00470 0.00470 0.000001000.00000 70 D24 -0.16789 -0.16789 0.000001000.00000 71 D25 -0.16775 -0.16775 0.000001000.00000 72 D26 0.00456 0.00456 0.000001000.00000 73 D27 -0.16789 -0.16789 0.000001000.00000 74 D28 0.00470 0.00470 0.000001000.00000 75 D29 -0.16775 -0.16775 0.000001000.00000 76 D30 0.05454 0.05454 0.000001000.00000 77 D31 0.05440 0.05440 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01373 -0.01373 0.000001000.00000 80 D34 -0.00477 -0.00477 0.000001000.00000 81 D35 0.00477 0.00477 0.000001000.00000 82 D36 -0.00897 -0.00897 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01373 0.01373 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00897 0.00897 0.000001000.00000 87 D41 -0.05454 -0.05454 0.000001000.00000 88 D42 -0.05440 -0.05440 0.000001000.00000 RFO step: Lambda0=5.072252688D-02 Lambda=-1.72807460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.03376834 RMS(Int)= 0.00101888 Iteration 2 RMS(Cart)= 0.00108493 RMS(Int)= 0.00044858 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00044858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66225 -0.03537 0.00000 -0.02632 -0.02559 2.63666 R2 2.06390 -0.00418 0.00000 -0.00546 -0.00546 2.05845 R3 2.06434 -0.00268 0.00000 -0.00288 -0.00288 2.06147 R4 2.66225 -0.03537 0.00000 -0.02464 -0.02559 2.63666 R5 2.05178 -0.00834 0.00000 0.00958 0.00958 2.06136 R6 4.77416 0.04622 0.00000 0.03493 0.05275 4.82691 R7 2.06390 -0.00418 0.00000 -0.00533 -0.00546 2.05845 R8 2.06434 -0.00268 0.00000 -0.00279 -0.00288 2.06147 R9 2.66225 -0.03537 0.00000 -0.02464 -0.02559 2.63666 R10 2.06434 -0.00268 0.00000 -0.00279 -0.00288 2.06147 R11 2.06390 -0.00418 0.00000 -0.00533 -0.00546 2.05845 R12 2.66225 -0.03537 0.00000 -0.02632 -0.02559 2.63666 R13 2.05178 -0.00834 0.00000 0.00958 0.00958 2.06136 R14 2.06434 -0.00268 0.00000 -0.00288 -0.00288 2.06147 R15 2.06390 -0.00418 0.00000 -0.00546 -0.00546 2.05845 R16 4.77416 0.04622 0.00000 0.05277 0.05275 4.82691 A1 2.10568 -0.00289 0.00000 0.00163 0.00184 2.10752 A2 2.07734 -0.00320 0.00000 0.00313 0.00306 2.08040 A3 1.97941 0.00654 0.00000 0.01447 0.01356 1.99297 A4 2.21094 0.02017 0.00000 -0.02293 -0.02435 2.18660 A5 2.03594 -0.01025 0.00000 0.01068 0.01020 2.04614 A6 2.03594 -0.01025 0.00000 0.01039 0.01020 2.04614 A7 1.44361 0.01909 0.00000 0.03197 0.02962 1.47323 A8 2.10568 -0.00289 0.00000 0.00074 0.00184 2.10752 A9 2.07734 -0.00320 0.00000 0.00242 0.00306 2.08040 A10 1.82092 0.00395 0.00000 -0.03101 -0.03299 1.78793 A11 1.91664 -0.02507 0.00000 -0.03378 -0.03422 1.88241 A12 1.97941 0.00654 0.00000 0.01361 0.01356 1.99297 A13 1.44361 0.01909 0.00000 0.03197 0.02962 1.47323 A14 1.91664 -0.02507 0.00000 -0.03378 -0.03422 1.88241 A15 1.82092 0.00395 0.00000 -0.03101 -0.03299 1.78793 A16 2.07734 -0.00320 0.00000 0.00242 0.00306 2.08040 A17 2.10568 -0.00289 0.00000 0.00074 0.00184 2.10752 A18 1.97941 0.00654 0.00000 0.01361 0.01356 1.99297 A19 2.21094 0.02017 0.00000 -0.02293 -0.02435 2.18660 A20 2.03594 -0.01025 0.00000 0.01039 0.01020 2.04614 A21 2.03594 -0.01025 0.00000 0.01068 0.01020 2.04614 A22 2.07734 -0.00320 0.00000 0.00313 0.00306 2.08040 A23 2.10568 -0.00289 0.00000 0.00163 0.00184 2.10752 A24 1.97941 0.00654 0.00000 0.01447 0.01356 1.99297 A25 1.44361 0.01909 0.00000 0.02851 0.02962 1.47323 A26 1.82092 0.00395 0.00000 -0.03229 -0.03299 1.78793 A27 1.91664 -0.02507 0.00000 -0.03376 -0.03422 1.88241 A28 1.44361 0.01909 0.00000 0.02851 0.02962 1.47323 A29 1.91664 -0.02507 0.00000 -0.03376 -0.03422 1.88241 A30 1.82092 0.00395 0.00000 -0.03229 -0.03299 1.78793 D1 -2.66811 -0.01770 0.00000 -0.09271 -0.08830 -2.75642 D2 0.50341 -0.00413 0.00000 -0.01555 -0.01549 0.48792 D3 -0.06808 -0.01481 0.00000 -0.04865 -0.04443 -0.11251 D4 3.10344 -0.00125 0.00000 0.02852 0.02838 3.13182 D5 -1.82831 0.03333 0.00000 0.06999 0.06722 -1.76110 D6 2.66811 0.01770 0.00000 0.08754 0.08830 2.75642 D7 0.06808 0.01481 0.00000 0.04879 0.04443 0.11251 D8 1.28335 0.01976 0.00000 -0.00717 -0.00559 1.27775 D9 -0.50341 0.00413 0.00000 0.01038 0.01549 -0.48792 D10 -3.10344 0.00125 0.00000 -0.02837 -0.02838 -3.13182 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06442 0.00187 0.00000 0.01181 0.01096 2.07537 D13 -2.09177 -0.00123 0.00000 -0.00786 -0.00786 -2.09963 D14 2.09177 0.00123 0.00000 0.00786 0.00786 2.09963 D15 -2.12700 0.00310 0.00000 0.01967 0.01882 -2.10818 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06442 -0.00187 0.00000 -0.01181 -0.01096 -2.07537 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12700 -0.00310 0.00000 -0.01967 -0.01882 2.10818 D20 1.82831 -0.03333 0.00000 -0.06999 -0.06722 1.76110 D21 -1.28335 -0.01976 0.00000 0.00717 0.00559 -1.27775 D22 -0.06808 -0.01481 0.00000 -0.04879 -0.04443 -0.11251 D23 3.10344 -0.00125 0.00000 0.02837 0.02838 3.13182 D24 -2.66811 -0.01770 0.00000 -0.08754 -0.08830 -2.75642 D25 0.50341 -0.00413 0.00000 -0.01038 -0.01549 0.48792 D26 0.06808 0.01481 0.00000 0.04865 0.04443 0.11251 D27 2.66811 0.01770 0.00000 0.09271 0.08830 2.75642 D28 -3.10344 0.00125 0.00000 -0.02852 -0.02838 -3.13182 D29 -0.50341 0.00413 0.00000 0.01555 0.01549 -0.48792 D30 1.82831 -0.03333 0.00000 -0.07167 -0.06722 1.76110 D31 -1.28335 -0.01976 0.00000 0.00550 0.00559 -1.27775 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06442 -0.00187 0.00000 -0.01139 -0.01096 -2.07537 D34 2.09177 0.00123 0.00000 0.00801 0.00786 2.09963 D35 -2.09177 -0.00123 0.00000 -0.00801 -0.00786 -2.09963 D36 2.12700 -0.00310 0.00000 -0.01940 -0.01882 2.10818 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06442 0.00187 0.00000 0.01139 0.01096 2.07537 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12700 0.00310 0.00000 0.01940 0.01882 -2.10818 D41 -1.82831 0.03333 0.00000 0.07167 0.06722 -1.76110 D42 1.28335 0.01976 0.00000 -0.00550 -0.00559 1.27775 Item Value Threshold Converged? Maximum Force 0.046224 0.000450 NO RMS Force 0.016270 0.000300 NO Maximum Displacement 0.094275 0.001800 NO RMS Displacement 0.033991 0.001200 NO Predicted change in Energy=-2.441649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730087 -0.227194 0.990782 2 6 0 1.836169 -0.643014 0.003485 3 6 0 1.033028 0.201307 -0.763871 4 6 0 -0.815926 -0.498755 0.853433 5 6 0 0.183976 -1.268577 1.448680 6 6 0 0.881132 -0.927256 2.608086 7 1 0 3.560502 -0.863570 1.294055 8 1 0 1.687122 -1.717129 -0.114668 9 1 0 0.509007 -2.163194 0.915844 10 1 0 0.577151 -0.043792 3.171208 11 1 0 1.371812 -1.692265 3.208531 12 1 0 2.910312 0.839603 1.130363 13 1 0 0.640004 -0.126155 -1.725557 14 1 0 1.161508 1.281170 -0.677791 15 1 0 -1.171653 0.397775 1.363054 16 1 0 -1.548686 -0.954850 0.188919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395259 0.000000 3 C 2.478392 1.395259 0.000000 4 C 3.559048 2.788697 2.554289 0.000000 5 C 2.788697 2.282468 2.788697 1.395259 0.000000 6 C 2.554289 2.788697 3.559048 2.478392 1.395259 7 H 1.089284 2.165073 3.428870 4.413656 3.404243 8 H 2.128310 1.090825 2.128310 2.947356 2.214657 9 H 2.947356 2.214657 2.947356 2.128310 1.090825 10 H 3.069695 3.461020 3.968973 2.742214 2.149835 11 H 2.984921 3.404243 4.413656 3.428870 2.165073 12 H 1.090880 2.149835 2.742214 3.968973 3.461020 13 H 3.428870 2.165073 1.089284 2.984921 3.404243 14 H 2.742214 2.149835 1.090880 3.069695 3.461020 15 H 3.968973 3.461020 3.069695 1.090880 2.149835 16 H 4.413656 3.404243 2.984921 1.089284 2.165073 6 7 8 9 10 6 C 0.000000 7 H 2.984921 0.000000 8 H 2.947356 2.494518 0.000000 9 H 2.128310 3.338216 1.627539 0.000000 10 H 1.090880 3.618856 3.850854 3.095671 0.000000 11 H 1.089284 3.023626 3.338216 2.494518 1.830394 12 H 3.069695 1.830394 3.095671 3.850854 3.223209 13 H 4.413656 4.265108 2.494518 3.338216 4.897861 14 H 3.968973 3.774025 3.095671 3.850854 4.112395 15 H 2.742214 4.897861 3.850854 3.095671 2.553962 16 H 3.428870 5.228141 3.338216 2.494518 3.774025 11 12 13 14 15 11 H 0.000000 12 H 3.618856 0.000000 13 H 5.228141 3.774025 0.000000 14 H 4.897861 2.553962 1.830394 0.000000 15 H 3.774025 4.112395 3.618856 3.223209 0.000000 16 H 4.265108 4.897861 3.023626 3.618856 1.830394 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239196 1.277145 0.195932 2 6 0 0.000000 1.141234 -0.430703 3 6 0 -1.239196 1.277145 0.195932 4 6 0 -1.239196 -1.277145 0.195932 5 6 0 0.000000 -1.141234 -0.430703 6 6 0 1.239196 -1.277145 0.195932 7 1 0 2.132554 1.511813 -0.381460 8 1 0 0.000000 0.813769 -1.471215 9 1 0 0.000000 -0.813769 -1.471215 10 1 0 1.276981 -1.611604 1.233587 11 1 0 2.132554 -1.511813 -0.381460 12 1 0 1.276981 1.611604 1.233587 13 1 0 -2.132554 1.511813 -0.381460 14 1 0 -1.276981 1.611604 1.233587 15 1 0 -1.276981 -1.611604 1.233587 16 1 0 -2.132554 -1.511813 -0.381460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569948 3.4159715 2.2051034 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1023302066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.479323574 A.U. after 11 cycles Convg = 0.9761D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005445846 -0.000699092 -0.012815424 2 6 0.041363124 0.025409108 -0.033800317 3 6 0.011920845 -0.005084119 0.005140649 4 6 0.006157857 -0.007266136 0.010181608 5 6 -0.043048807 -0.006551448 0.040035871 6 6 -0.011208834 -0.002881109 -0.007774466 7 1 -0.007810739 -0.003521069 0.005721696 8 1 0.015900927 0.007482432 -0.013551727 9 1 -0.016153733 -0.004654297 0.014486891 10 1 0.002355473 0.000651302 -0.003379532 11 1 0.007016503 0.002092911 -0.007247881 12 1 -0.003469259 -0.001554094 0.001715435 13 1 -0.006867552 -0.003759220 0.006696892 14 1 -0.002247189 -0.001862662 0.002978978 15 1 0.003577542 0.000342733 -0.002115988 16 1 0.007959690 0.001854760 -0.006272685 ------------------------------------------------------------------- Cartesian Forces: Max 0.043048807 RMS 0.013885400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029939594 RMS 0.011271812 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05036 0.01814 0.01878 0.01905 0.02677 Eigenvalues --- 0.03256 0.04092 0.04852 0.00654 0.05409 Eigenvalues --- 0.05419 0.05559 0.06039 0.07370 0.07373 Eigenvalues --- 0.07708 0.07886 0.07935 0.08187 0.08379 Eigenvalues --- 0.08474 0.10203 0.12216 0.14999 0.15912 Eigenvalues --- 0.15916 0.17485 0.32275 0.34434 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38606 0.39446 0.40686 Eigenvalues --- 0.42081 0.504611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05436 0.00408 0.00300 -0.05436 0.00000 R6 R7 R8 R9 R10 1 0.57821 -0.00408 -0.00300 -0.05436 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05436 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57821 -0.02682 -0.02072 -0.02572 0.00000 A5 A6 A7 A8 A9 1 -0.00933 0.00933 -0.11219 0.02682 0.02072 A10 A11 A12 A13 A14 1 -0.04010 -0.00050 0.02572 -0.11219 -0.00050 A15 A16 A17 A18 A19 1 -0.04010 0.02072 0.02682 0.02572 0.00000 A20 A21 A22 A23 A24 1 0.00933 -0.00933 -0.02072 -0.02682 -0.02572 A25 A26 A27 A28 A29 1 0.11219 0.04010 0.00050 0.11219 0.00050 A30 D1 D2 D3 D4 1 0.04010 0.16906 0.16857 -0.00434 -0.00483 D5 D6 D7 D8 D9 1 0.05700 0.16906 -0.00434 0.05651 0.16857 D10 D11 D12 D13 D14 1 -0.00483 0.00000 -0.01344 -0.00459 0.00459 D15 D16 D17 D18 D19 1 -0.00885 0.00000 0.01344 0.00000 0.00885 D20 D21 D22 D23 D24 1 -0.05700 -0.05651 0.00434 0.00483 -0.16906 D25 D26 D27 D28 D29 1 -0.16857 0.00434 -0.16906 0.00483 -0.16857 D30 D31 D32 D33 D34 1 0.05700 0.05651 0.00000 -0.01344 -0.00459 D35 D36 D37 D38 D39 1 0.00459 -0.00885 0.00000 0.01344 0.00000 D40 D41 D42 1 0.00885 -0.05700 -0.05651 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05436 0.05436 0.00000 0.05036 2 R2 0.00408 0.00408 0.00000 0.01814 3 R3 0.00300 0.00300 0.00000 0.01878 4 R4 -0.05436 -0.05436 -0.01326 0.01905 5 R5 0.00000 0.00000 -0.01139 0.02677 6 R6 0.57821 0.57821 0.00000 0.03256 7 R7 -0.00408 -0.00408 0.00000 0.04092 8 R8 -0.00300 -0.00300 0.01039 0.04852 9 R9 -0.05436 -0.05436 0.00000 0.00654 10 R10 -0.00300 -0.00300 0.00000 0.05409 11 R11 -0.00408 -0.00408 0.00000 0.05419 12 R12 0.05436 0.05436 0.00000 0.05559 13 R13 0.00000 0.00000 0.00000 0.06039 14 R14 0.00300 0.00300 0.00687 0.07370 15 R15 0.00408 0.00408 0.00000 0.07373 16 R16 -0.57821 -0.57821 -0.00320 0.07708 17 A1 -0.02682 -0.02682 0.00000 0.07886 18 A2 -0.02072 -0.02072 0.00000 0.07935 19 A3 -0.02572 -0.02572 0.00409 0.08187 20 A4 0.00000 0.00000 0.00000 0.08379 21 A5 -0.00933 -0.00933 0.00000 0.08474 22 A6 0.00933 0.00933 0.00000 0.10203 23 A7 -0.11219 -0.11219 0.00000 0.12216 24 A8 0.02682 0.02682 -0.01786 0.14999 25 A9 0.02072 0.02072 0.00000 0.15912 26 A10 -0.04010 -0.04010 0.00000 0.15916 27 A11 -0.00050 -0.00050 0.00000 0.17485 28 A12 0.02572 0.02572 0.01210 0.32275 29 A13 -0.11219 -0.11219 -0.00248 0.34434 30 A14 -0.00050 -0.00050 0.00000 0.34434 31 A15 -0.04010 -0.04010 0.00000 0.34437 32 A16 0.02072 0.02072 0.00000 0.34437 33 A17 0.02682 0.02682 0.00000 0.34440 34 A18 0.02572 0.02572 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00933 0.00933 -0.00165 0.34441 37 A21 -0.00933 -0.00933 0.00000 0.34598 38 A22 -0.02072 -0.02072 0.00000 0.38606 39 A23 -0.02682 -0.02682 -0.00660 0.39446 40 A24 -0.02572 -0.02572 0.00000 0.40686 41 A25 0.11219 0.11219 0.00000 0.42081 42 A26 0.04010 0.04010 -0.04230 0.50461 43 A27 0.00050 0.00050 0.000001000.00000 44 A28 0.11219 0.11219 0.000001000.00000 45 A29 0.00050 0.00050 0.000001000.00000 46 A30 0.04010 0.04010 0.000001000.00000 47 D1 0.16906 0.16906 0.000001000.00000 48 D2 0.16857 0.16857 0.000001000.00000 49 D3 -0.00434 -0.00434 0.000001000.00000 50 D4 -0.00483 -0.00483 0.000001000.00000 51 D5 0.05700 0.05700 0.000001000.00000 52 D6 0.16906 0.16906 0.000001000.00000 53 D7 -0.00434 -0.00434 0.000001000.00000 54 D8 0.05651 0.05651 0.000001000.00000 55 D9 0.16857 0.16857 0.000001000.00000 56 D10 -0.00483 -0.00483 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01344 -0.01344 0.000001000.00000 59 D13 -0.00459 -0.00459 0.000001000.00000 60 D14 0.00459 0.00459 0.000001000.00000 61 D15 -0.00885 -0.00885 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01344 0.01344 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00885 0.00885 0.000001000.00000 66 D20 -0.05700 -0.05700 0.000001000.00000 67 D21 -0.05651 -0.05651 0.000001000.00000 68 D22 0.00434 0.00434 0.000001000.00000 69 D23 0.00483 0.00483 0.000001000.00000 70 D24 -0.16906 -0.16906 0.000001000.00000 71 D25 -0.16857 -0.16857 0.000001000.00000 72 D26 0.00434 0.00434 0.000001000.00000 73 D27 -0.16906 -0.16906 0.000001000.00000 74 D28 0.00483 0.00483 0.000001000.00000 75 D29 -0.16857 -0.16857 0.000001000.00000 76 D30 0.05700 0.05700 0.000001000.00000 77 D31 0.05651 0.05651 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01344 -0.01344 0.000001000.00000 80 D34 -0.00459 -0.00459 0.000001000.00000 81 D35 0.00459 0.00459 0.000001000.00000 82 D36 -0.00885 -0.00885 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01344 0.01344 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00885 0.00885 0.000001000.00000 87 D41 -0.05700 -0.05700 0.000001000.00000 88 D42 -0.05651 -0.05651 0.000001000.00000 RFO step: Lambda0=5.035790288D-02 Lambda=-1.63591428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.04033949 RMS(Int)= 0.00133024 Iteration 2 RMS(Cart)= 0.00146883 RMS(Int)= 0.00048848 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00048847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 -0.01916 0.00000 -0.00335 -0.00325 2.63341 R2 2.05845 -0.00230 0.00000 -0.00193 -0.00193 2.05651 R3 2.06147 -0.00187 0.00000 -0.00215 -0.00215 2.05931 R4 2.63666 -0.01916 0.00000 -0.00310 -0.00325 2.63341 R5 2.06136 -0.00807 0.00000 -0.00020 -0.00020 2.06116 R6 4.82691 0.02994 0.00000 -0.02481 -0.02217 4.80474 R7 2.05845 -0.00230 0.00000 -0.00192 -0.00193 2.05651 R8 2.06147 -0.00187 0.00000 -0.00214 -0.00215 2.05931 R9 2.63666 -0.01916 0.00000 -0.00310 -0.00325 2.63341 R10 2.06147 -0.00187 0.00000 -0.00214 -0.00215 2.05931 R11 2.05845 -0.00230 0.00000 -0.00192 -0.00193 2.05651 R12 2.63666 -0.01916 0.00000 -0.00335 -0.00325 2.63341 R13 2.06136 -0.00807 0.00000 -0.00020 -0.00020 2.06116 R14 2.06147 -0.00187 0.00000 -0.00215 -0.00215 2.05931 R15 2.05845 -0.00230 0.00000 -0.00193 -0.00193 2.05651 R16 4.82691 0.02994 0.00000 -0.02217 -0.02217 4.80474 A1 2.10752 -0.00159 0.00000 0.00653 0.00666 2.11418 A2 2.08040 -0.00204 0.00000 0.00126 0.00138 2.08178 A3 1.99297 0.00448 0.00000 0.01033 0.00924 2.00221 A4 2.18660 0.01305 0.00000 -0.02617 -0.02675 2.15984 A5 2.04614 -0.00694 0.00000 0.01085 0.01055 2.05669 A6 2.04614 -0.00694 0.00000 0.01081 0.01055 2.05669 A7 1.47323 0.01425 0.00000 0.03365 0.03439 1.50762 A8 2.10752 -0.00159 0.00000 0.00641 0.00666 2.11418 A9 2.08040 -0.00204 0.00000 0.00117 0.00138 2.08178 A10 1.78793 0.00233 0.00000 -0.03158 -0.03266 1.75528 A11 1.88241 -0.01915 0.00000 -0.03926 -0.03975 1.84267 A12 1.99297 0.00448 0.00000 0.01022 0.00924 2.00221 A13 1.47323 0.01425 0.00000 0.03365 0.03439 1.50762 A14 1.88241 -0.01915 0.00000 -0.03926 -0.03975 1.84267 A15 1.78793 0.00233 0.00000 -0.03158 -0.03266 1.75528 A16 2.08040 -0.00204 0.00000 0.00117 0.00138 2.08178 A17 2.10752 -0.00159 0.00000 0.00641 0.00666 2.11418 A18 1.99297 0.00448 0.00000 0.01022 0.00924 2.00221 A19 2.18660 0.01305 0.00000 -0.02617 -0.02675 2.15984 A20 2.04614 -0.00694 0.00000 0.01081 0.01055 2.05669 A21 2.04614 -0.00694 0.00000 0.01085 0.01055 2.05669 A22 2.08040 -0.00204 0.00000 0.00126 0.00138 2.08178 A23 2.10752 -0.00159 0.00000 0.00653 0.00666 2.11418 A24 1.99297 0.00448 0.00000 0.01033 0.00924 2.00221 A25 1.47323 0.01425 0.00000 0.03314 0.03439 1.50762 A26 1.78793 0.00233 0.00000 -0.03176 -0.03266 1.75528 A27 1.88241 -0.01915 0.00000 -0.03926 -0.03975 1.84267 A28 1.47323 0.01425 0.00000 0.03314 0.03439 1.50762 A29 1.88241 -0.01915 0.00000 -0.03926 -0.03975 1.84267 A30 1.78793 0.00233 0.00000 -0.03176 -0.03266 1.75528 D1 -2.75642 -0.01419 0.00000 -0.09005 -0.08910 -2.84552 D2 0.48792 -0.00379 0.00000 -0.03718 -0.03710 0.45082 D3 -0.11251 -0.01102 0.00000 -0.04607 -0.04538 -0.15789 D4 3.13182 -0.00062 0.00000 0.00681 0.00662 3.13844 D5 -1.76110 0.02524 0.00000 0.07240 0.07167 -1.68942 D6 2.75642 0.01419 0.00000 0.08928 0.08910 2.84552 D7 0.11251 0.01102 0.00000 0.04609 0.04538 0.15789 D8 1.27775 0.01484 0.00000 0.01952 0.01968 1.29743 D9 -0.48792 0.00379 0.00000 0.03640 0.03710 -0.45082 D10 -3.13182 0.00062 0.00000 -0.00679 -0.00662 -3.13844 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07537 0.00106 0.00000 0.00919 0.00873 2.08410 D13 -2.09963 -0.00124 0.00000 -0.01274 -0.01241 -2.11205 D14 2.09963 0.00124 0.00000 0.01274 0.01241 2.11205 D15 -2.10818 0.00230 0.00000 0.02194 0.02115 -2.08703 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07537 -0.00106 0.00000 -0.00919 -0.00873 -2.08410 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10818 -0.00230 0.00000 -0.02194 -0.02115 2.08703 D20 1.76110 -0.02524 0.00000 -0.07240 -0.07167 1.68942 D21 -1.27775 -0.01484 0.00000 -0.01952 -0.01968 -1.29743 D22 -0.11251 -0.01102 0.00000 -0.04609 -0.04538 -0.15789 D23 3.13182 -0.00062 0.00000 0.00679 0.00662 3.13844 D24 -2.75642 -0.01419 0.00000 -0.08928 -0.08910 -2.84552 D25 0.48792 -0.00379 0.00000 -0.03640 -0.03710 0.45082 D26 0.11251 0.01102 0.00000 0.04607 0.04538 0.15789 D27 2.75642 0.01419 0.00000 0.09005 0.08910 2.84552 D28 -3.13182 0.00062 0.00000 -0.00681 -0.00662 -3.13844 D29 -0.48792 0.00379 0.00000 0.03718 0.03710 -0.45082 D30 1.76110 -0.02524 0.00000 -0.07266 -0.07167 1.68942 D31 -1.27775 -0.01484 0.00000 -0.01978 -0.01968 -1.29743 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07537 -0.00106 0.00000 -0.00913 -0.00873 -2.08410 D34 2.09963 0.00124 0.00000 0.01276 0.01241 2.11205 D35 -2.09963 -0.00124 0.00000 -0.01276 -0.01241 -2.11205 D36 2.10818 -0.00230 0.00000 -0.02190 -0.02115 2.08703 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07537 0.00106 0.00000 0.00913 0.00873 2.08410 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10818 0.00230 0.00000 0.02190 0.02115 -2.08703 D41 -1.76110 0.02524 0.00000 0.07266 0.07167 -1.68942 D42 1.27775 0.01484 0.00000 0.01978 0.01968 1.29743 Item Value Threshold Converged? Maximum Force 0.029940 0.000450 NO RMS Force 0.011272 0.000300 NO Maximum Displacement 0.114375 0.001800 NO RMS Displacement 0.040716 0.001200 NO Predicted change in Energy=-1.702156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719009 -0.228789 0.986691 2 6 0 1.868836 -0.656280 -0.031349 3 6 0 1.035927 0.196184 -0.753511 4 6 0 -0.804536 -0.500663 0.856365 5 6 0 0.155742 -1.304902 1.467116 6 6 0 0.878547 -0.925636 2.596567 7 1 0 3.537596 -0.854933 1.336218 8 1 0 1.746322 -1.730509 -0.175193 9 1 0 0.455997 -2.219060 0.953472 10 1 0 0.596802 -0.017858 3.129573 11 1 0 1.408132 -1.661204 3.198888 12 1 0 2.860914 0.839394 1.149126 13 1 0 0.599744 -0.113136 -1.701338 14 1 0 1.140191 1.273870 -0.629994 15 1 0 -1.123921 0.416619 1.350453 16 1 0 -1.529721 -0.919406 0.161332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393539 0.000000 3 C 2.457981 1.393539 0.000000 4 C 3.536420 2.821200 2.542557 0.000000 5 C 2.821200 2.366601 2.821200 1.393539 0.000000 6 C 2.542557 2.821200 3.536420 2.457981 1.393539 7 H 1.088260 2.166671 3.424933 4.382907 3.414169 8 H 2.133368 1.090719 2.133368 3.013886 2.325568 9 H 3.013886 2.325568 3.013886 2.133368 1.090719 10 H 3.023276 3.466566 3.913692 2.713729 2.148204 11 H 2.943471 3.414169 4.382907 3.424933 2.166671 12 H 1.089741 2.148204 2.713729 3.913692 3.466566 13 H 3.424933 2.166671 1.088260 2.943471 3.414169 14 H 2.713729 2.148204 1.089741 3.023276 3.466566 15 H 3.913692 3.466566 3.023276 1.089741 2.148204 16 H 4.382907 3.414169 2.943471 1.088260 2.166671 6 7 8 9 10 6 C 0.000000 7 H 2.943471 0.000000 8 H 3.013886 2.501931 0.000000 9 H 2.133368 3.391695 1.782556 0.000000 10 H 1.089741 3.544727 3.895645 3.098473 0.000000 11 H 1.088260 2.941807 3.391695 2.501931 1.834025 12 H 3.023276 1.834025 3.098473 3.895645 3.127819 13 H 4.382907 4.290453 2.501931 3.391695 4.831852 14 H 3.913692 3.761030 3.098473 3.895645 4.012254 15 H 2.713729 4.831852 3.895645 3.098473 2.512952 16 H 3.424933 5.202136 3.391695 2.501931 3.761030 11 12 13 14 15 11 H 0.000000 12 H 3.544727 0.000000 13 H 5.202136 3.761030 0.000000 14 H 4.831852 2.512952 1.834025 0.000000 15 H 3.761030 4.012254 3.544727 3.127819 0.000000 16 H 4.290453 4.831852 2.941807 3.544727 1.834025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228991 1.271279 -0.200592 2 6 0 0.000000 1.183301 0.450400 3 6 0 1.228991 1.271279 -0.200592 4 6 0 1.228991 -1.271279 -0.200592 5 6 0 0.000000 -1.183301 0.450400 6 6 0 -1.228991 -1.271279 -0.200592 7 1 0 -2.145227 1.470904 0.351650 8 1 0 0.000000 0.891278 1.501301 9 1 0 0.000000 -0.891278 1.501301 10 1 0 -1.256476 -1.563910 -1.249948 11 1 0 -2.145227 -1.470904 0.351650 12 1 0 -1.256476 1.563910 -1.249948 13 1 0 2.145227 1.470904 0.351650 14 1 0 1.256476 1.563910 -1.249948 15 1 0 1.256476 -1.563910 -1.249948 16 1 0 2.145227 -1.470904 0.351650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735968 3.3804899 2.2090237 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8285875632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.496416400 A.U. after 13 cycles Convg = 0.8456D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005023383 -0.003819000 -0.008904205 2 6 0.031460681 0.025108100 -0.024296416 3 6 0.007416234 -0.006959958 0.003957582 4 6 0.006033704 -0.007483420 0.005166898 5 6 -0.033742670 0.000420412 0.032737783 6 6 -0.006405913 -0.004342462 -0.007694889 7 1 -0.006221714 -0.002821933 0.004128195 8 1 0.011362083 0.005554064 -0.009632789 9 1 -0.011578602 -0.003131877 0.010433720 10 1 0.001908240 0.000464528 -0.002680950 11 1 0.005202200 0.001503459 -0.005864448 12 1 -0.002733342 -0.001292895 0.001379101 13 1 -0.005058078 -0.003115747 0.005331322 14 1 -0.001813429 -0.001525170 0.002330233 15 1 0.002828153 0.000232254 -0.001729817 16 1 0.006365836 0.001209645 -0.004661321 ------------------------------------------------------------------- Cartesian Forces: Max 0.033742670 RMS 0.010899101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020300156 RMS 0.008608213 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.04987 0.01809 0.01914 0.01929 0.02382 Eigenvalues --- 0.03350 0.04182 0.00635 0.05178 0.05563 Eigenvalues --- 0.05616 0.05715 0.06112 0.07429 0.07642 Eigenvalues --- 0.07777 0.07859 0.08017 0.08201 0.08218 Eigenvalues --- 0.08301 0.10126 0.12312 0.14960 0.15789 Eigenvalues --- 0.15806 0.17432 0.32195 0.34432 0.34434 Eigenvalues --- 0.34437 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38670 0.39469 0.40622 Eigenvalues --- 0.42135 0.500581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05425 0.00408 0.00300 -0.05425 0.00000 R6 R7 R8 R9 R10 1 0.57753 -0.00408 -0.00300 -0.05425 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05425 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57753 -0.02516 -0.01806 -0.02352 0.00000 A5 A6 A7 A8 A9 1 -0.00942 0.00942 -0.11118 0.02516 0.01806 A10 A11 A12 A13 A14 1 -0.03872 -0.00170 0.02352 -0.11118 -0.00170 A15 A16 A17 A18 A19 1 -0.03872 0.01806 0.02516 0.02352 0.00000 A20 A21 A22 A23 A24 1 0.00942 -0.00942 -0.01806 -0.02516 -0.02352 A25 A26 A27 A28 A29 1 0.11118 0.03872 0.00170 0.11118 0.00170 A30 D1 D2 D3 D4 1 0.03872 0.17013 0.16935 -0.00406 -0.00483 D5 D6 D7 D8 D9 1 0.05901 0.17013 -0.00406 0.05823 0.16935 D10 D11 D12 D13 D14 1 -0.00483 0.00000 -0.01295 -0.00415 0.00415 D15 D16 D17 D18 D19 1 -0.00880 0.00000 0.01295 0.00000 0.00880 D20 D21 D22 D23 D24 1 -0.05901 -0.05823 0.00406 0.00483 -0.17013 D25 D26 D27 D28 D29 1 -0.16935 0.00406 -0.17013 0.00483 -0.16935 D30 D31 D32 D33 D34 1 0.05901 0.05823 0.00000 -0.01295 -0.00415 D35 D36 D37 D38 D39 1 0.00415 -0.00880 0.00000 0.01295 0.00000 D40 D41 D42 1 0.00880 -0.05901 -0.05823 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05425 0.05425 0.00000 0.04987 2 R2 0.00408 0.00408 0.00000 0.01809 3 R3 0.00300 0.00300 0.00000 0.01914 4 R4 -0.05425 -0.05425 -0.01413 0.01929 5 R5 0.00000 0.00000 0.00449 0.02382 6 R6 0.57753 0.57753 0.00000 0.03350 7 R7 -0.00408 -0.00408 0.00000 0.04182 8 R8 -0.00300 -0.00300 0.00000 0.00635 9 R9 -0.05425 -0.05425 0.00882 0.05178 10 R10 -0.00300 -0.00300 0.00000 0.05563 11 R11 -0.00408 -0.00408 0.00000 0.05616 12 R12 0.05425 0.05425 0.00000 0.05715 13 R13 0.00000 0.00000 0.00000 0.06112 14 R14 0.00300 0.00300 0.00000 0.07429 15 R15 0.00408 0.00408 0.00402 0.07642 16 R16 -0.57753 -0.57753 0.00539 0.07777 17 A1 -0.02516 -0.02516 0.00000 0.07859 18 A2 -0.01806 -0.01806 0.00000 0.08017 19 A3 -0.02352 -0.02352 0.00041 0.08201 20 A4 0.00000 0.00000 0.00000 0.08218 21 A5 -0.00942 -0.00942 0.00000 0.08301 22 A6 0.00942 0.00942 0.00000 0.10126 23 A7 -0.11118 -0.11118 0.00000 0.12312 24 A8 0.02516 0.02516 -0.01374 0.14960 25 A9 0.01806 0.01806 0.00000 0.15789 26 A10 -0.03872 -0.03872 0.00000 0.15806 27 A11 -0.00170 -0.00170 0.00000 0.17432 28 A12 0.02352 0.02352 0.00938 0.32195 29 A13 -0.11118 -0.11118 -0.00195 0.34432 30 A14 -0.00170 -0.00170 0.00000 0.34434 31 A15 -0.03872 -0.03872 0.00000 0.34437 32 A16 0.01806 0.01806 0.00000 0.34437 33 A17 0.02516 0.02516 0.00000 0.34440 34 A18 0.02352 0.02352 -0.00099 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00942 0.00942 0.00000 0.34441 37 A21 -0.00942 -0.00942 0.00000 0.34598 38 A22 -0.01806 -0.01806 0.00000 0.38670 39 A23 -0.02516 -0.02516 0.00449 0.39469 40 A24 -0.02352 -0.02352 0.00000 0.40622 41 A25 0.11118 0.11118 0.00000 0.42135 42 A26 0.03872 0.03872 -0.03139 0.50058 43 A27 0.00170 0.00170 0.000001000.00000 44 A28 0.11118 0.11118 0.000001000.00000 45 A29 0.00170 0.00170 0.000001000.00000 46 A30 0.03872 0.03872 0.000001000.00000 47 D1 0.17013 0.17013 0.000001000.00000 48 D2 0.16935 0.16935 0.000001000.00000 49 D3 -0.00406 -0.00406 0.000001000.00000 50 D4 -0.00483 -0.00483 0.000001000.00000 51 D5 0.05901 0.05901 0.000001000.00000 52 D6 0.17013 0.17013 0.000001000.00000 53 D7 -0.00406 -0.00406 0.000001000.00000 54 D8 0.05823 0.05823 0.000001000.00000 55 D9 0.16935 0.16935 0.000001000.00000 56 D10 -0.00483 -0.00483 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01295 -0.01295 0.000001000.00000 59 D13 -0.00415 -0.00415 0.000001000.00000 60 D14 0.00415 0.00415 0.000001000.00000 61 D15 -0.00880 -0.00880 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01295 0.01295 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00880 0.00880 0.000001000.00000 66 D20 -0.05901 -0.05901 0.000001000.00000 67 D21 -0.05823 -0.05823 0.000001000.00000 68 D22 0.00406 0.00406 0.000001000.00000 69 D23 0.00483 0.00483 0.000001000.00000 70 D24 -0.17013 -0.17013 0.000001000.00000 71 D25 -0.16935 -0.16935 0.000001000.00000 72 D26 0.00406 0.00406 0.000001000.00000 73 D27 -0.17013 -0.17013 0.000001000.00000 74 D28 0.00483 0.00483 0.000001000.00000 75 D29 -0.16935 -0.16935 0.000001000.00000 76 D30 0.05901 0.05901 0.000001000.00000 77 D31 0.05823 0.05823 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01295 -0.01295 0.000001000.00000 80 D34 -0.00415 -0.00415 0.000001000.00000 81 D35 0.00415 0.00415 0.000001000.00000 82 D36 -0.00880 -0.00880 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01295 0.01295 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00880 0.00880 0.000001000.00000 87 D41 -0.05901 -0.05901 0.000001000.00000 88 D42 -0.05823 -0.05823 0.000001000.00000 RFO step: Lambda0=4.987135957D-02 Lambda=-1.20705269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.04120143 RMS(Int)= 0.00123533 Iteration 2 RMS(Cart)= 0.00147170 RMS(Int)= 0.00044347 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00044347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.01473 0.00000 -0.00420 -0.00421 2.62920 R2 2.05651 -0.00173 0.00000 -0.00170 -0.00170 2.05482 R3 2.05931 -0.00142 0.00000 -0.00198 -0.00198 2.05733 R4 2.63341 -0.01473 0.00000 -0.00424 -0.00421 2.62920 R5 2.06116 -0.00548 0.00000 0.00095 0.00095 2.06211 R6 4.80474 0.02030 0.00000 -0.05502 -0.05542 4.74932 R7 2.05651 -0.00173 0.00000 -0.00170 -0.00170 2.05482 R8 2.05931 -0.00142 0.00000 -0.00198 -0.00198 2.05733 R9 2.63341 -0.01473 0.00000 -0.00424 -0.00421 2.62920 R10 2.05931 -0.00142 0.00000 -0.00198 -0.00198 2.05733 R11 2.05651 -0.00173 0.00000 -0.00170 -0.00170 2.05482 R12 2.63341 -0.01473 0.00000 -0.00420 -0.00421 2.62920 R13 2.06116 -0.00548 0.00000 0.00095 0.00095 2.06211 R14 2.05931 -0.00142 0.00000 -0.00198 -0.00198 2.05733 R15 2.05651 -0.00173 0.00000 -0.00170 -0.00170 2.05482 R16 4.80474 0.02030 0.00000 -0.05542 -0.05542 4.74932 A1 2.11418 -0.00120 0.00000 0.00362 0.00376 2.11794 A2 2.08178 -0.00129 0.00000 -0.00025 0.00008 2.08186 A3 2.00221 0.00318 0.00000 0.00892 0.00798 2.01019 A4 2.15984 0.01011 0.00000 -0.02014 -0.02074 2.13911 A5 2.05669 -0.00558 0.00000 0.00602 0.00547 2.06216 A6 2.05669 -0.00558 0.00000 0.00602 0.00547 2.06216 A7 1.50762 0.01126 0.00000 0.03888 0.03997 1.54759 A8 2.11418 -0.00120 0.00000 0.00363 0.00376 2.11794 A9 2.08178 -0.00129 0.00000 -0.00023 0.00008 2.08186 A10 1.75528 0.00159 0.00000 -0.02636 -0.02708 1.72820 A11 1.84267 -0.01512 0.00000 -0.04178 -0.04216 1.80050 A12 2.00221 0.00318 0.00000 0.00894 0.00798 2.01019 A13 1.50762 0.01126 0.00000 0.03888 0.03997 1.54759 A14 1.84267 -0.01512 0.00000 -0.04178 -0.04216 1.80050 A15 1.75528 0.00159 0.00000 -0.02636 -0.02708 1.72820 A16 2.08178 -0.00129 0.00000 -0.00023 0.00008 2.08186 A17 2.11418 -0.00120 0.00000 0.00363 0.00376 2.11794 A18 2.00221 0.00318 0.00000 0.00894 0.00798 2.01019 A19 2.15984 0.01011 0.00000 -0.02014 -0.02074 2.13911 A20 2.05669 -0.00558 0.00000 0.00602 0.00547 2.06216 A21 2.05669 -0.00558 0.00000 0.00602 0.00547 2.06216 A22 2.08178 -0.00129 0.00000 -0.00025 0.00008 2.08186 A23 2.11418 -0.00120 0.00000 0.00362 0.00376 2.11794 A24 2.00221 0.00318 0.00000 0.00892 0.00798 2.01019 A25 1.50762 0.01126 0.00000 0.03896 0.03997 1.54759 A26 1.75528 0.00159 0.00000 -0.02633 -0.02708 1.72820 A27 1.84267 -0.01512 0.00000 -0.04178 -0.04216 1.80050 A28 1.50762 0.01126 0.00000 0.03896 0.03997 1.54759 A29 1.84267 -0.01512 0.00000 -0.04178 -0.04216 1.80050 A30 1.75528 0.00159 0.00000 -0.02633 -0.02708 1.72820 D1 -2.84552 -0.01127 0.00000 -0.08365 -0.08342 -2.92894 D2 0.45082 -0.00265 0.00000 -0.02185 -0.02178 0.42903 D3 -0.15789 -0.00871 0.00000 -0.05042 -0.05045 -0.20834 D4 3.13844 -0.00009 0.00000 0.01138 0.01118 -3.13356 D5 -1.68942 0.01986 0.00000 0.07653 0.07625 -1.61317 D6 2.84552 0.01127 0.00000 0.08377 0.08342 2.92894 D7 0.15789 0.00871 0.00000 0.05042 0.05045 0.20834 D8 1.29743 0.01125 0.00000 0.01473 0.01461 1.31204 D9 -0.45082 0.00265 0.00000 0.02197 0.02178 -0.42903 D10 -3.13844 0.00009 0.00000 -0.01138 -0.01118 3.13356 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08410 0.00058 0.00000 0.00728 0.00684 2.09094 D13 -2.11205 -0.00086 0.00000 -0.00967 -0.00937 -2.12142 D14 2.11205 0.00086 0.00000 0.00967 0.00937 2.12142 D15 -2.08703 0.00145 0.00000 0.01696 0.01621 -2.07082 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08410 -0.00058 0.00000 -0.00728 -0.00684 -2.09094 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08703 -0.00145 0.00000 -0.01696 -0.01621 2.07082 D20 1.68942 -0.01986 0.00000 -0.07653 -0.07625 1.61317 D21 -1.29743 -0.01125 0.00000 -0.01473 -0.01461 -1.31204 D22 -0.15789 -0.00871 0.00000 -0.05042 -0.05045 -0.20834 D23 3.13844 -0.00009 0.00000 0.01138 0.01118 -3.13356 D24 -2.84552 -0.01127 0.00000 -0.08377 -0.08342 -2.92894 D25 0.45082 -0.00265 0.00000 -0.02197 -0.02178 0.42903 D26 0.15789 0.00871 0.00000 0.05042 0.05045 0.20834 D27 2.84552 0.01127 0.00000 0.08365 0.08342 2.92894 D28 -3.13844 0.00009 0.00000 -0.01138 -0.01118 3.13356 D29 -0.45082 0.00265 0.00000 0.02185 0.02178 -0.42903 D30 1.68942 -0.01986 0.00000 -0.07649 -0.07625 1.61317 D31 -1.29743 -0.01125 0.00000 -0.01469 -0.01461 -1.31204 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08410 -0.00058 0.00000 -0.00729 -0.00684 -2.09094 D34 2.11205 0.00086 0.00000 0.00967 0.00937 2.12142 D35 -2.11205 -0.00086 0.00000 -0.00967 -0.00937 -2.12142 D36 2.08703 -0.00145 0.00000 -0.01696 -0.01621 2.07082 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08410 0.00058 0.00000 0.00729 0.00684 2.09094 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08703 0.00145 0.00000 0.01696 0.01621 -2.07082 D41 -1.68942 0.01986 0.00000 0.07649 0.07625 -1.61317 D42 1.29743 0.01125 0.00000 0.01469 0.01461 1.31204 Item Value Threshold Converged? Maximum Force 0.020300 0.000450 NO RMS Force 0.008608 0.000300 NO Maximum Displacement 0.107083 0.001800 NO RMS Displacement 0.041563 0.001200 NO Predicted change in Energy=-1.274741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.702522 -0.233230 0.989079 2 6 0 1.900129 -0.662854 -0.063220 3 6 0 1.031534 0.188689 -0.738618 4 6 0 -0.787700 -0.500120 0.852689 5 6 0 0.127635 -1.333966 1.487203 6 6 0 0.883288 -0.922039 2.580386 7 1 0 3.509350 -0.852006 1.374435 8 1 0 1.802988 -1.736638 -0.231495 9 1 0 0.404101 -2.266293 0.992129 10 1 0 0.628300 0.009173 3.083453 11 1 0 1.443358 -1.634245 3.181586 12 1 0 2.806402 0.833859 1.178240 13 1 0 0.561624 -0.107716 -1.673330 14 1 0 1.107259 1.262887 -0.578568 15 1 0 -1.070843 0.438201 1.326646 16 1 0 -1.504369 -0.889955 0.133821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391311 0.000000 3 C 2.440319 1.391311 0.000000 4 C 3.503067 2.844256 2.513230 0.000000 5 C 2.844256 2.448660 2.844256 1.391311 0.000000 6 C 2.513230 2.844256 3.503067 2.440319 1.391311 7 H 1.087362 2.166155 3.418716 4.342889 3.417748 8 H 2.135229 1.091222 2.135229 3.068566 2.433697 9 H 3.068566 2.433697 3.068566 2.135229 1.091222 10 H 2.957627 3.459873 3.847474 2.690864 2.145391 11 H 2.890575 3.417748 4.342889 3.418716 2.166155 12 H 1.088693 2.145391 2.690864 3.847474 3.459873 13 H 3.418716 2.166155 1.087362 2.890575 3.417748 14 H 2.690864 2.145391 1.088693 2.957627 3.459873 15 H 3.847474 3.459873 2.957627 1.088693 2.145391 16 H 4.342889 3.417748 2.890575 1.087362 2.166155 6 7 8 9 10 6 C 0.000000 7 H 2.890575 0.000000 8 H 3.068566 2.504647 0.000000 9 H 2.135229 3.433503 1.932531 0.000000 10 H 1.088693 3.458732 3.926402 3.098653 0.000000 11 H 1.087362 2.854122 3.433503 2.504647 1.837055 12 H 2.957627 1.837055 3.098653 3.926402 3.008999 13 H 4.342889 4.304873 2.504647 3.433503 4.758686 14 H 3.847474 3.749272 3.098653 3.926402 3.900205 15 H 2.690864 4.758686 3.926402 3.098653 2.481436 16 H 3.418716 5.165070 3.433503 2.504647 3.749272 11 12 13 14 15 11 H 0.000000 12 H 3.458732 0.000000 13 H 5.165070 3.749272 0.000000 14 H 4.758686 2.481436 1.837055 0.000000 15 H 3.749272 3.900205 3.458732 3.008999 0.000000 16 H 4.304873 4.758686 2.854122 3.458732 1.837055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220159 1.256615 -0.203521 2 6 0 0.000000 1.224330 0.464247 3 6 0 1.220159 1.256615 -0.203521 4 6 0 1.220159 -1.256615 -0.203521 5 6 0 0.000000 -1.224330 0.464247 6 6 0 -1.220159 -1.256615 -0.203521 7 1 0 -2.152436 1.427061 0.329549 8 1 0 0.000000 0.966266 1.524515 9 1 0 0.000000 -0.966266 1.524515 10 1 0 -1.240718 -1.504500 -1.263419 11 1 0 -2.152436 -1.427061 0.329549 12 1 0 -1.240718 1.504500 -1.263419 13 1 0 2.152436 1.427061 0.329549 14 1 0 1.240718 1.504500 -1.263419 15 1 0 1.240718 -1.504500 -1.263419 16 1 0 2.152436 -1.427061 0.329549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3924227 3.3759303 2.2230812 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9708355054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.509247132 A.U. after 11 cycles Convg = 0.6673D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003988837 -0.005804624 -0.005203916 2 6 0.022512107 0.022740695 -0.016219707 3 6 0.003422813 -0.007676039 0.002459267 4 6 0.005135891 -0.007027423 0.000960816 5 6 -0.024970613 0.004762500 0.025314031 6 6 -0.002275759 -0.005156009 -0.006702367 7 1 -0.004572041 -0.002120997 0.002806272 8 1 0.008864243 0.004556571 -0.007460533 9 1 -0.009071813 -0.002234488 0.008228363 10 1 0.001576396 0.000375940 -0.001853875 11 1 0.003633219 0.000985728 -0.004370973 12 1 -0.001924133 -0.000949451 0.001208082 13 1 -0.003507715 -0.002389735 0.003906718 14 1 -0.001515916 -0.001052524 0.001630153 15 1 0.001984613 0.000272867 -0.001431804 16 1 0.004697545 0.000716990 -0.003270526 ------------------------------------------------------------------- Cartesian Forces: Max 0.025314031 RMS 0.008351799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015643518 RMS 0.006539839 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04316 0.01504 0.01788 0.01944 0.02463 Eigenvalues --- 0.03474 0.04311 0.00620 0.05379 0.05689 Eigenvalues --- 0.05762 0.05806 0.06405 0.07510 0.07674 Eigenvalues --- 0.07800 0.07846 0.08009 0.08101 0.08227 Eigenvalues --- 0.08451 0.09919 0.12600 0.14907 0.15586 Eigenvalues --- 0.15625 0.17499 0.32126 0.34434 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38702 0.39439 0.40571 Eigenvalues --- 0.42627 0.499521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00014 0.00000 0.00000 0.00014 0.00000 R6 R7 R8 R9 R10 1 0.48416 0.00000 0.00000 0.00014 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00014 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48416 -0.01342 -0.03050 -0.02558 0.00000 A5 A6 A7 A8 A9 1 0.00777 -0.00777 -0.09210 0.01342 0.03050 A10 A11 A12 A13 A14 1 -0.10346 0.02570 0.02558 -0.09210 0.02570 A15 A16 A17 A18 A19 1 -0.10346 0.03050 0.01342 0.02558 0.00000 A20 A21 A22 A23 A24 1 -0.00777 0.00777 -0.03050 -0.01342 -0.02558 A25 A26 A27 A28 A29 1 0.09210 0.10346 -0.02570 0.09210 -0.02570 A30 D1 D2 D3 D4 1 0.10346 0.22733 0.22824 0.03093 0.03185 D5 D6 D7 D8 D9 1 0.05042 0.22733 0.03093 0.05133 0.22824 D10 D11 D12 D13 D14 1 0.03185 0.00000 0.01065 0.00948 -0.00948 D15 D16 D17 D18 D19 1 0.00117 0.00000 -0.01065 0.00000 -0.00117 D20 D21 D22 D23 D24 1 -0.05042 -0.05133 -0.03093 -0.03185 -0.22733 D25 D26 D27 D28 D29 1 -0.22824 -0.03093 -0.22733 -0.03185 -0.22824 D30 D31 D32 D33 D34 1 0.05042 0.05133 0.00000 0.01065 0.00948 D35 D36 D37 D38 D39 1 -0.00948 0.00117 0.00000 -0.01065 0.00000 D40 D41 D42 1 -0.00117 -0.05042 -0.05133 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 0.9530 Tangent TS vect // Eig F Eigenval 1 R1 0.05421 -0.00014 0.00000 0.04316 2 R2 0.00408 0.00000 -0.02334 0.01504 3 R3 0.00300 0.00000 0.00000 0.01788 4 R4 -0.05421 0.00014 0.00000 0.01944 5 R5 0.00000 0.00000 0.00811 0.02463 6 R6 0.57727 0.48416 0.00000 0.03474 7 R7 -0.00408 0.00000 0.00000 0.04311 8 R8 -0.00300 0.00000 0.00000 0.00620 9 R9 -0.05421 0.00014 0.01387 0.05379 10 R10 -0.00300 0.00000 0.00000 0.05689 11 R11 -0.00408 0.00000 0.00000 0.05762 12 R12 0.05421 -0.00014 0.00000 0.05806 13 R13 0.00000 0.00000 0.00000 0.06405 14 R14 0.00300 0.00000 0.00000 0.07510 15 R15 0.00408 0.00000 0.00459 0.07674 16 R16 -0.57727 -0.48416 0.00000 0.07800 17 A1 -0.02454 -0.01342 0.00732 0.07846 18 A2 -0.01575 -0.03050 0.00000 0.08009 19 A3 -0.02165 -0.02558 0.00000 0.08101 20 A4 0.00000 0.00000 0.00000 0.08227 21 A5 -0.00951 0.00777 0.00591 0.08451 22 A6 0.00951 -0.00777 0.00000 0.09919 23 A7 -0.11029 -0.09210 0.00000 0.12600 24 A8 0.02454 0.01342 -0.02064 0.14907 25 A9 0.01575 0.03050 0.00000 0.15586 26 A10 -0.03805 -0.10346 0.00000 0.15625 27 A11 -0.00252 0.02570 0.00000 0.17499 28 A12 0.02165 0.02558 0.01496 0.32126 29 A13 -0.11029 -0.09210 -0.00256 0.34434 30 A14 -0.00252 0.02570 0.00000 0.34437 31 A15 -0.03805 -0.10346 0.00000 0.34437 32 A16 0.01575 0.03050 0.00000 0.34437 33 A17 0.02454 0.01342 -0.00156 0.34441 34 A18 0.02165 0.02558 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00951 -0.00777 0.00000 0.34441 37 A21 -0.00951 0.00777 0.00000 0.34598 38 A22 -0.01575 -0.03050 0.00000 0.38702 39 A23 -0.02454 -0.01342 -0.00853 0.39439 40 A24 -0.02165 -0.02558 0.00000 0.40571 41 A25 0.11029 0.09210 0.00000 0.42627 42 A26 0.03805 0.10346 -0.04604 0.49952 43 A27 0.00252 -0.02570 0.000001000.00000 44 A28 0.11029 0.09210 0.000001000.00000 45 A29 0.00252 -0.02570 0.000001000.00000 46 A30 0.03805 0.10346 0.000001000.00000 47 D1 0.17078 0.22733 0.000001000.00000 48 D2 0.16966 0.22824 0.000001000.00000 49 D3 -0.00383 0.03093 0.000001000.00000 50 D4 -0.00495 0.03185 0.000001000.00000 51 D5 0.06037 0.05042 0.000001000.00000 52 D6 0.17078 0.22733 0.000001000.00000 53 D7 -0.00383 0.03093 0.000001000.00000 54 D8 0.05926 0.05133 0.000001000.00000 55 D9 0.16966 0.22824 0.000001000.00000 56 D10 -0.00495 0.03185 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01226 0.01065 0.000001000.00000 59 D13 -0.00326 0.00948 0.000001000.00000 60 D14 0.00326 -0.00948 0.000001000.00000 61 D15 -0.00900 0.00117 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01226 -0.01065 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00900 -0.00117 0.000001000.00000 66 D20 -0.06037 -0.05042 0.000001000.00000 67 D21 -0.05926 -0.05133 0.000001000.00000 68 D22 0.00383 -0.03093 0.000001000.00000 69 D23 0.00495 -0.03185 0.000001000.00000 70 D24 -0.17078 -0.22733 0.000001000.00000 71 D25 -0.16966 -0.22824 0.000001000.00000 72 D26 0.00383 -0.03093 0.000001000.00000 73 D27 -0.17078 -0.22733 0.000001000.00000 74 D28 0.00495 -0.03185 0.000001000.00000 75 D29 -0.16966 -0.22824 0.000001000.00000 76 D30 0.06037 0.05042 0.000001000.00000 77 D31 0.05926 0.05133 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01226 0.01065 0.000001000.00000 80 D34 -0.00326 0.00948 0.000001000.00000 81 D35 0.00326 -0.00948 0.000001000.00000 82 D36 -0.00900 0.00117 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01226 -0.01065 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00900 -0.00117 0.000001000.00000 87 D41 -0.06037 -0.05042 0.000001000.00000 88 D42 -0.05926 -0.05133 0.000001000.00000 RFO step: Lambda0=4.316178739D-02 Lambda=-2.55247440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04424500 RMS(Int)= 0.00120635 Iteration 2 RMS(Cart)= 0.00161400 RMS(Int)= 0.00038046 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00038045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62920 -0.01000 0.00000 -0.00322 -0.00322 2.62597 R2 2.05482 -0.00119 0.00000 -0.00169 -0.00169 2.05313 R3 2.05733 -0.00090 0.00000 -0.00158 -0.00158 2.05575 R4 2.62920 -0.01000 0.00000 -0.00322 -0.00322 2.62597 R5 2.06211 -0.00412 0.00000 0.00101 0.00101 2.06312 R6 4.74932 0.01332 0.00000 -0.06770 -0.06772 4.68160 R7 2.05482 -0.00119 0.00000 -0.00169 -0.00169 2.05313 R8 2.05733 -0.00090 0.00000 -0.00158 -0.00158 2.05575 R9 2.62920 -0.01000 0.00000 -0.00322 -0.00322 2.62597 R10 2.05733 -0.00090 0.00000 -0.00158 -0.00158 2.05575 R11 2.05482 -0.00119 0.00000 -0.00169 -0.00169 2.05313 R12 2.62920 -0.01000 0.00000 -0.00322 -0.00322 2.62597 R13 2.06211 -0.00412 0.00000 0.00101 0.00101 2.06312 R14 2.05733 -0.00090 0.00000 -0.00158 -0.00158 2.05575 R15 2.05482 -0.00119 0.00000 -0.00169 -0.00169 2.05313 R16 4.74932 0.01332 0.00000 -0.06772 -0.06772 4.68160 A1 2.11794 -0.00093 0.00000 0.00219 0.00226 2.12020 A2 2.08186 -0.00067 0.00000 -0.00006 0.00047 2.08233 A3 2.01019 0.00209 0.00000 0.00763 0.00672 2.01691 A4 2.13911 0.00864 0.00000 -0.01252 -0.01291 2.12619 A5 2.06216 -0.00487 0.00000 0.00133 0.00090 2.06306 A6 2.06216 -0.00487 0.00000 0.00133 0.00090 2.06306 A7 1.54759 0.00880 0.00000 0.04262 0.04321 1.59080 A8 2.11794 -0.00093 0.00000 0.00219 0.00226 2.12020 A9 2.08186 -0.00067 0.00000 -0.00005 0.00047 2.08233 A10 1.72820 0.00150 0.00000 -0.01957 -0.02008 1.70812 A11 1.80050 -0.01202 0.00000 -0.04886 -0.04913 1.75137 A12 2.01019 0.00209 0.00000 0.00763 0.00672 2.01691 A13 1.54759 0.00880 0.00000 0.04262 0.04321 1.59080 A14 1.80050 -0.01202 0.00000 -0.04886 -0.04913 1.75137 A15 1.72820 0.00150 0.00000 -0.01957 -0.02008 1.70812 A16 2.08186 -0.00067 0.00000 -0.00005 0.00047 2.08233 A17 2.11794 -0.00093 0.00000 0.00219 0.00226 2.12020 A18 2.01019 0.00209 0.00000 0.00763 0.00672 2.01691 A19 2.13911 0.00864 0.00000 -0.01252 -0.01291 2.12619 A20 2.06216 -0.00487 0.00000 0.00133 0.00090 2.06306 A21 2.06216 -0.00487 0.00000 0.00133 0.00090 2.06306 A22 2.08186 -0.00067 0.00000 -0.00006 0.00047 2.08233 A23 2.11794 -0.00093 0.00000 0.00219 0.00226 2.12020 A24 2.01019 0.00209 0.00000 0.00763 0.00672 2.01691 A25 1.54759 0.00880 0.00000 0.04263 0.04321 1.59080 A26 1.72820 0.00150 0.00000 -0.01957 -0.02008 1.70812 A27 1.80050 -0.01202 0.00000 -0.04886 -0.04913 1.75137 A28 1.54759 0.00880 0.00000 0.04263 0.04321 1.59080 A29 1.80050 -0.01202 0.00000 -0.04886 -0.04913 1.75137 A30 1.72820 0.00150 0.00000 -0.01957 -0.02008 1.70812 D1 -2.92894 -0.00855 0.00000 -0.07514 -0.07495 -3.00389 D2 0.42903 -0.00196 0.00000 -0.02215 -0.02211 0.40693 D3 -0.20834 -0.00675 0.00000 -0.04663 -0.04661 -0.25495 D4 -3.13356 -0.00016 0.00000 0.00637 0.00624 -3.12732 D5 -1.61317 0.01564 0.00000 0.07854 0.07834 -1.53483 D6 2.92894 0.00855 0.00000 0.07515 0.07495 3.00389 D7 0.20834 0.00675 0.00000 0.04663 0.04661 0.25495 D8 1.31204 0.00906 0.00000 0.02554 0.02550 1.33754 D9 -0.42903 0.00196 0.00000 0.02216 0.02211 -0.40693 D10 3.13356 0.00016 0.00000 -0.00637 -0.00624 3.12732 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09094 0.00027 0.00000 0.00563 0.00502 2.09596 D13 -2.12142 -0.00067 0.00000 -0.00818 -0.00799 -2.12941 D14 2.12142 0.00067 0.00000 0.00818 0.00799 2.12941 D15 -2.07082 0.00094 0.00000 0.01380 0.01301 -2.05781 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09094 -0.00027 0.00000 -0.00563 -0.00502 -2.09596 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07082 -0.00094 0.00000 -0.01380 -0.01301 2.05781 D20 1.61317 -0.01564 0.00000 -0.07854 -0.07834 1.53483 D21 -1.31204 -0.00906 0.00000 -0.02554 -0.02550 -1.33754 D22 -0.20834 -0.00675 0.00000 -0.04663 -0.04661 -0.25495 D23 -3.13356 -0.00016 0.00000 0.00637 0.00624 -3.12732 D24 -2.92894 -0.00855 0.00000 -0.07515 -0.07495 -3.00389 D25 0.42903 -0.00196 0.00000 -0.02216 -0.02211 0.40693 D26 0.20834 0.00675 0.00000 0.04663 0.04661 0.25495 D27 2.92894 0.00855 0.00000 0.07514 0.07495 3.00389 D28 3.13356 0.00016 0.00000 -0.00637 -0.00624 3.12732 D29 -0.42903 0.00196 0.00000 0.02215 0.02211 -0.40693 D30 1.61317 -0.01564 0.00000 -0.07853 -0.07834 1.53483 D31 -1.31204 -0.00906 0.00000 -0.02553 -0.02550 -1.33754 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09094 -0.00027 0.00000 -0.00563 -0.00502 -2.09596 D34 2.12142 0.00067 0.00000 0.00818 0.00799 2.12941 D35 -2.12142 -0.00067 0.00000 -0.00818 -0.00799 -2.12941 D36 2.07082 -0.00094 0.00000 -0.01380 -0.01301 2.05781 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09094 0.00027 0.00000 0.00563 0.00502 2.09596 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07082 0.00094 0.00000 0.01380 0.01301 -2.05781 D41 -1.61317 0.01564 0.00000 0.07853 0.07834 -1.53483 D42 1.31204 0.00906 0.00000 0.02553 0.02550 1.33754 Item Value Threshold Converged? Maximum Force 0.015644 0.000450 NO RMS Force 0.006540 0.000300 NO Maximum Displacement 0.123920 0.001800 NO RMS Displacement 0.044416 0.001200 NO Predicted change in Energy=-1.021880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.685771 -0.239505 0.995510 2 6 0 1.931474 -0.660521 -0.092967 3 6 0 1.022769 0.180397 -0.723930 4 6 0 -0.770525 -0.498591 0.844688 5 6 0 0.097938 -1.354746 1.510850 6 6 0 0.892477 -0.918493 2.564128 7 1 0 3.482464 -0.854062 1.405404 8 1 0 1.868564 -1.731811 -0.293740 9 1 0 0.341984 -2.309814 1.041579 10 1 0 0.673627 0.036922 3.036059 11 1 0 1.473850 -1.614576 3.162364 12 1 0 2.749773 0.823005 1.220027 13 1 0 0.529437 -0.108434 -1.647841 14 1 0 1.060648 1.249503 -0.526423 15 1 0 -1.015499 0.463420 1.289608 16 1 0 -1.479177 -0.868947 0.109118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389605 0.000000 3 C 2.428655 1.389605 0.000000 4 C 3.469273 2.864650 2.477396 0.000000 5 C 2.864650 2.532989 2.864650 1.389605 0.000000 6 C 2.477396 2.864650 3.469273 2.428655 1.389605 7 H 1.086468 2.165212 3.413835 4.304495 3.422984 8 H 2.134706 1.091755 2.134706 3.127561 2.556137 9 H 3.127561 2.556137 3.127561 2.134706 1.091755 10 H 2.879058 3.443749 3.778888 2.678517 2.143459 11 H 2.838102 3.422984 4.304495 3.413835 2.165212 12 H 1.087857 2.143459 2.678517 3.778888 3.443749 13 H 3.413835 2.165212 1.086468 2.838102 3.422984 14 H 2.678517 2.143459 1.087857 2.879058 3.443749 15 H 3.778888 3.443749 2.879058 1.087857 2.143459 16 H 4.304495 3.422984 2.838102 1.086468 2.165212 6 7 8 9 10 6 C 0.000000 7 H 2.838102 0.000000 8 H 3.127561 2.502440 0.000000 9 H 2.134706 3.480545 2.108935 0.000000 10 H 1.087857 3.367856 3.955230 3.097597 0.000000 11 H 1.086468 2.774855 3.480545 2.502440 1.839499 12 H 2.879058 1.839499 3.097597 3.955230 2.868149 13 H 4.304495 4.312614 2.502440 3.480545 4.688373 14 H 3.778888 3.744615 3.097597 3.955230 3.783043 15 H 2.678517 4.688373 3.955230 3.097597 2.466807 16 H 3.413835 5.128202 3.480545 2.502440 3.744615 11 12 13 14 15 11 H 0.000000 12 H 3.367856 0.000000 13 H 5.128202 3.744615 0.000000 14 H 4.688373 2.466807 1.839499 0.000000 15 H 3.744615 3.783043 3.367856 2.868149 0.000000 16 H 4.312614 4.688373 2.774855 3.367856 1.839499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214328 1.238698 -0.204223 2 6 0 0.000000 1.266494 0.470786 3 6 0 1.214328 1.238698 -0.204223 4 6 0 1.214328 -1.238698 -0.204223 5 6 0 0.000000 -1.266494 0.470786 6 6 0 -1.214328 -1.238698 -0.204223 7 1 0 -2.156307 1.387427 0.316322 8 1 0 0.000000 1.054468 1.541755 9 1 0 0.000000 -1.054468 1.541755 10 1 0 -1.233403 -1.434075 -1.274221 11 1 0 -2.156307 -1.387427 0.316322 12 1 0 -1.233403 1.434075 -1.274221 13 1 0 2.156307 1.387427 0.316322 14 1 0 1.233403 1.434075 -1.274221 15 1 0 1.233403 -1.434075 -1.274221 16 1 0 2.156307 -1.387427 0.316322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4056380 3.3806302 2.2352474 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1615331982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.519634747 A.U. after 11 cycles Convg = 0.5916D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003587452 -0.006692595 -0.002065646 2 6 0.014790990 0.019141405 -0.009631002 3 6 0.000194787 -0.007647597 0.001844953 4 6 0.004716287 -0.005935639 -0.002110060 5 6 -0.017132619 0.007054295 0.018292984 6 6 0.000934048 -0.004980637 -0.006020659 7 1 -0.002906047 -0.001489284 0.001657177 8 1 0.007141555 0.003864633 -0.005963367 9 1 -0.007342263 -0.001619318 0.006705813 10 1 0.001211691 0.000223434 -0.000977199 11 1 0.002249346 0.000462682 -0.002852311 12 1 -0.001042519 -0.000630069 0.000994587 13 1 -0.002140295 -0.001682634 0.002448917 14 1 -0.001178409 -0.000595757 0.000854085 15 1 0.001075801 0.000257746 -0.001117701 16 1 0.003015099 0.000269332 -0.002060571 ------------------------------------------------------------------- Cartesian Forces: Max 0.019141405 RMS 0.006241800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011938202 RMS 0.004826491 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04280 0.01463 0.01750 0.01966 0.02643 Eigenvalues --- 0.03602 0.00605 0.04479 0.05505 0.05720 Eigenvalues --- 0.05755 0.05964 0.06622 0.07633 0.07641 Eigenvalues --- 0.07770 0.07783 0.07850 0.07971 0.08375 Eigenvalues --- 0.08769 0.09627 0.13029 0.14684 0.15375 Eigenvalues --- 0.15418 0.17666 0.31975 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38731 0.39382 0.40548 Eigenvalues --- 0.42629 0.493631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.47707 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47707 -0.00391 -0.03261 -0.02756 0.00000 A5 A6 A7 A8 A9 1 0.00981 -0.00981 -0.09085 0.00391 0.03261 A10 A11 A12 A13 A14 1 -0.10393 0.02727 0.02756 -0.09085 0.02727 A15 A16 A17 A18 A19 1 -0.10393 0.03261 0.00391 0.02756 0.00000 A20 A21 A22 A23 A24 1 -0.00981 0.00981 -0.03261 -0.00391 -0.02756 A25 A26 A27 A28 A29 1 0.09085 0.10393 -0.02727 0.09085 -0.02727 A30 D1 D2 D3 D4 1 0.10393 0.22940 0.23085 0.03413 0.03558 D5 D6 D7 D8 D9 1 0.05051 0.22940 0.03413 0.05197 0.23085 D10 D11 D12 D13 D14 1 0.03558 0.00000 0.01671 0.02340 -0.02340 D15 D16 D17 D18 D19 1 -0.00669 0.00000 -0.01671 0.00000 0.00669 D20 D21 D22 D23 D24 1 -0.05051 -0.05197 -0.03413 -0.03558 -0.22940 D25 D26 D27 D28 D29 1 -0.23085 -0.03413 -0.22940 -0.03558 -0.23085 D30 D31 D32 D33 D34 1 0.05051 0.05197 0.00000 0.01671 0.02340 D35 D36 D37 D38 D39 1 -0.02340 -0.00669 0.00000 -0.01671 0.00000 D40 D41 D42 1 0.00669 -0.05051 -0.05197 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9466 Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.00011 0.00000 0.04280 2 R2 0.00409 0.00000 -0.01991 0.01463 3 R3 0.00300 0.00000 0.00000 0.01750 4 R4 -0.05419 -0.00011 0.00000 0.01966 5 R5 0.00000 0.00000 0.00944 0.02643 6 R6 0.57752 0.47707 0.00000 0.03602 7 R7 -0.00409 0.00000 0.00000 0.00605 8 R8 -0.00300 0.00000 0.00000 0.04479 9 R9 -0.05419 -0.00011 0.01087 0.05505 10 R10 -0.00300 0.00000 0.00000 0.05720 11 R11 -0.00409 0.00000 0.00000 0.05755 12 R12 0.05419 0.00011 0.00000 0.05964 13 R13 0.00000 0.00000 0.00000 0.06622 14 R14 0.00300 0.00000 0.00488 0.07633 15 R15 0.00409 0.00000 0.00000 0.07641 16 R16 -0.57752 -0.47707 0.00000 0.07770 17 A1 -0.02474 -0.00391 0.00000 0.07783 18 A2 -0.01327 -0.03261 -0.00225 0.07850 19 A3 -0.01981 -0.02756 0.00000 0.07971 20 A4 0.00000 0.00000 0.00000 0.08375 21 A5 -0.00949 0.00981 0.00562 0.08769 22 A6 0.00949 -0.00981 0.00000 0.09627 23 A7 -0.10957 -0.09085 0.00000 0.13029 24 A8 0.02474 0.00391 -0.01389 0.14684 25 A9 0.01327 0.03261 0.00000 0.15375 26 A10 -0.03797 -0.10393 0.00000 0.15418 27 A11 -0.00277 0.02727 0.00000 0.17666 28 A12 0.01981 0.02756 0.01178 0.31975 29 A13 -0.10957 -0.09085 -0.00140 0.34435 30 A14 -0.00277 0.02727 0.00000 0.34437 31 A15 -0.03797 -0.10393 0.00000 0.34437 32 A16 0.01327 0.03261 0.00000 0.34437 33 A17 0.02474 0.00391 -0.00095 0.34441 34 A18 0.01981 0.02756 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00949 -0.00981 0.00000 0.34441 37 A21 -0.00949 0.00981 0.00000 0.34598 38 A22 -0.01327 -0.03261 0.00000 0.38731 39 A23 -0.02474 -0.00391 -0.00832 0.39382 40 A24 -0.01981 -0.02756 0.00000 0.40548 41 A25 0.10957 0.09085 0.00000 0.42629 42 A26 0.03797 0.10393 -0.03134 0.49363 43 A27 0.00277 -0.02727 0.000001000.00000 44 A28 0.10957 0.09085 0.000001000.00000 45 A29 0.00277 -0.02727 0.000001000.00000 46 A30 0.03797 0.10393 0.000001000.00000 47 D1 0.17105 0.22940 0.000001000.00000 48 D2 0.16964 0.23085 0.000001000.00000 49 D3 -0.00386 0.03413 0.000001000.00000 50 D4 -0.00526 0.03558 0.000001000.00000 51 D5 0.06092 0.05051 0.000001000.00000 52 D6 0.17105 0.22940 0.000001000.00000 53 D7 -0.00386 0.03413 0.000001000.00000 54 D8 0.05952 0.05197 0.000001000.00000 55 D9 0.16964 0.23085 0.000001000.00000 56 D10 -0.00526 0.03558 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01115 0.01671 0.000001000.00000 59 D13 -0.00173 0.02340 0.000001000.00000 60 D14 0.00173 -0.02340 0.000001000.00000 61 D15 -0.00943 -0.00669 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01115 -0.01671 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00943 0.00669 0.000001000.00000 66 D20 -0.06092 -0.05051 0.000001000.00000 67 D21 -0.05952 -0.05197 0.000001000.00000 68 D22 0.00386 -0.03413 0.000001000.00000 69 D23 0.00526 -0.03558 0.000001000.00000 70 D24 -0.17105 -0.22940 0.000001000.00000 71 D25 -0.16964 -0.23085 0.000001000.00000 72 D26 0.00386 -0.03413 0.000001000.00000 73 D27 -0.17105 -0.22940 0.000001000.00000 74 D28 0.00526 -0.03558 0.000001000.00000 75 D29 -0.16964 -0.23085 0.000001000.00000 76 D30 0.06092 0.05051 0.000001000.00000 77 D31 0.05952 0.05197 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01115 0.01671 0.000001000.00000 80 D34 -0.00173 0.02340 0.000001000.00000 81 D35 0.00173 -0.02340 0.000001000.00000 82 D36 -0.00943 -0.00669 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01115 -0.01671 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00943 0.00669 0.000001000.00000 87 D41 -0.06092 -0.05051 0.000001000.00000 88 D42 -0.05952 -0.05197 0.000001000.00000 RFO step: Lambda0=4.279727648D-02 Lambda=-1.94249766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.04581025 RMS(Int)= 0.00112669 Iteration 2 RMS(Cart)= 0.00165939 RMS(Int)= 0.00028143 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00028143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62597 -0.00615 0.00000 -0.00098 -0.00098 2.62499 R2 2.05313 -0.00066 0.00000 -0.00107 -0.00107 2.05206 R3 2.05575 -0.00047 0.00000 -0.00087 -0.00087 2.05488 R4 2.62597 -0.00615 0.00000 -0.00098 -0.00098 2.62499 R5 2.06312 -0.00311 0.00000 0.00078 0.00078 2.06390 R6 4.68160 0.00779 0.00000 -0.08819 -0.08818 4.59342 R7 2.05313 -0.00066 0.00000 -0.00107 -0.00107 2.05206 R8 2.05575 -0.00047 0.00000 -0.00087 -0.00087 2.05488 R9 2.62597 -0.00615 0.00000 -0.00098 -0.00098 2.62499 R10 2.05575 -0.00047 0.00000 -0.00087 -0.00087 2.05488 R11 2.05313 -0.00066 0.00000 -0.00107 -0.00107 2.05206 R12 2.62597 -0.00615 0.00000 -0.00098 -0.00098 2.62499 R13 2.06312 -0.00311 0.00000 0.00078 0.00078 2.06390 R14 2.05575 -0.00047 0.00000 -0.00087 -0.00087 2.05488 R15 2.05313 -0.00066 0.00000 -0.00107 -0.00107 2.05206 R16 4.68160 0.00779 0.00000 -0.08818 -0.08818 4.59342 A1 2.12020 -0.00079 0.00000 0.00051 0.00046 2.12066 A2 2.08233 -0.00016 0.00000 0.00138 0.00200 2.08432 A3 2.01691 0.00118 0.00000 0.00407 0.00340 2.02031 A4 2.12619 0.00762 0.00000 -0.00267 -0.00290 2.12330 A5 2.06306 -0.00426 0.00000 -0.00311 -0.00333 2.05973 A6 2.06306 -0.00426 0.00000 -0.00311 -0.00333 2.05973 A7 1.59080 0.00646 0.00000 0.04285 0.04284 1.63364 A8 2.12020 -0.00079 0.00000 0.00051 0.00046 2.12066 A9 2.08233 -0.00016 0.00000 0.00138 0.00200 2.08432 A10 1.70812 0.00169 0.00000 -0.01071 -0.01086 1.69726 A11 1.75137 -0.00915 0.00000 -0.04997 -0.05007 1.70131 A12 2.01691 0.00118 0.00000 0.00407 0.00340 2.02031 A13 1.59080 0.00646 0.00000 0.04285 0.04284 1.63364 A14 1.75137 -0.00915 0.00000 -0.04997 -0.05007 1.70131 A15 1.70812 0.00169 0.00000 -0.01071 -0.01086 1.69726 A16 2.08233 -0.00016 0.00000 0.00138 0.00200 2.08432 A17 2.12020 -0.00079 0.00000 0.00051 0.00046 2.12066 A18 2.01691 0.00118 0.00000 0.00407 0.00340 2.02031 A19 2.12619 0.00762 0.00000 -0.00267 -0.00290 2.12330 A20 2.06306 -0.00426 0.00000 -0.00311 -0.00333 2.05973 A21 2.06306 -0.00426 0.00000 -0.00311 -0.00333 2.05973 A22 2.08233 -0.00016 0.00000 0.00138 0.00200 2.08432 A23 2.12020 -0.00079 0.00000 0.00051 0.00046 2.12066 A24 2.01691 0.00118 0.00000 0.00407 0.00340 2.02031 A25 1.59080 0.00646 0.00000 0.04285 0.04284 1.63364 A26 1.70812 0.00169 0.00000 -0.01071 -0.01086 1.69726 A27 1.75137 -0.00915 0.00000 -0.04997 -0.05007 1.70131 A28 1.59080 0.00646 0.00000 0.04285 0.04284 1.63364 A29 1.75137 -0.00915 0.00000 -0.04997 -0.05007 1.70131 A30 1.70812 0.00169 0.00000 -0.01071 -0.01086 1.69726 D1 -3.00389 -0.00600 0.00000 -0.06276 -0.06276 -3.06665 D2 0.40693 -0.00142 0.00000 -0.02430 -0.02429 0.38263 D3 -0.25495 -0.00508 0.00000 -0.04426 -0.04428 -0.29923 D4 -3.12732 -0.00050 0.00000 -0.00579 -0.00582 -3.13313 D5 -1.53483 0.01194 0.00000 0.07699 0.07699 -1.45784 D6 3.00389 0.00600 0.00000 0.06276 0.06276 3.06665 D7 0.25495 0.00508 0.00000 0.04426 0.04428 0.29923 D8 1.33754 0.00736 0.00000 0.03852 0.03853 1.37606 D9 -0.40693 0.00142 0.00000 0.02429 0.02429 -0.38263 D10 3.12732 0.00050 0.00000 0.00579 0.00582 3.13313 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09596 0.00009 0.00000 0.00451 0.00388 2.09984 D13 -2.12941 -0.00052 0.00000 -0.00686 -0.00687 -2.13628 D14 2.12941 0.00052 0.00000 0.00686 0.00687 2.13628 D15 -2.05781 0.00061 0.00000 0.01137 0.01075 -2.04707 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09596 -0.00009 0.00000 -0.00451 -0.00388 -2.09984 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05781 -0.00061 0.00000 -0.01137 -0.01075 2.04707 D20 1.53483 -0.01194 0.00000 -0.07699 -0.07699 1.45784 D21 -1.33754 -0.00736 0.00000 -0.03852 -0.03853 -1.37606 D22 -0.25495 -0.00508 0.00000 -0.04426 -0.04428 -0.29923 D23 -3.12732 -0.00050 0.00000 -0.00579 -0.00582 -3.13313 D24 -3.00389 -0.00600 0.00000 -0.06276 -0.06276 -3.06665 D25 0.40693 -0.00142 0.00000 -0.02429 -0.02429 0.38263 D26 0.25495 0.00508 0.00000 0.04426 0.04428 0.29923 D27 3.00389 0.00600 0.00000 0.06276 0.06276 3.06665 D28 3.12732 0.00050 0.00000 0.00579 0.00582 3.13313 D29 -0.40693 0.00142 0.00000 0.02430 0.02429 -0.38263 D30 1.53483 -0.01194 0.00000 -0.07699 -0.07699 1.45784 D31 -1.33754 -0.00736 0.00000 -0.03852 -0.03853 -1.37606 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09596 -0.00009 0.00000 -0.00451 -0.00388 -2.09984 D34 2.12941 0.00052 0.00000 0.00686 0.00687 2.13628 D35 -2.12941 -0.00052 0.00000 -0.00686 -0.00687 -2.13628 D36 2.05781 -0.00061 0.00000 -0.01137 -0.01075 2.04707 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09596 0.00009 0.00000 0.00451 0.00388 2.09984 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05781 0.00061 0.00000 0.01137 0.01075 -2.04707 D41 -1.53483 0.01194 0.00000 0.07699 0.07699 -1.45784 D42 1.33754 0.00736 0.00000 0.03852 0.03853 1.37606 Item Value Threshold Converged? Maximum Force 0.011938 0.000450 NO RMS Force 0.004826 0.000300 NO Maximum Displacement 0.130274 0.001800 NO RMS Displacement 0.045811 0.001200 NO Predicted change in Energy=-7.764058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.668125 -0.248167 1.008437 2 6 0 1.957533 -0.649768 -0.115545 3 6 0 1.007086 0.171240 -0.708973 4 6 0 -0.752430 -0.494959 0.830098 5 6 0 0.071726 -1.363784 1.533995 6 6 0 0.908609 -0.914365 2.547508 7 1 0 3.458346 -0.862434 1.429640 8 1 0 1.937502 -1.714885 -0.356281 9 1 0 0.274633 -2.344490 1.098251 10 1 0 0.732330 0.062169 2.992182 11 1 0 1.500545 -1.603709 3.142153 12 1 0 2.696721 0.805938 1.273905 13 1 0 0.502455 -0.116082 -1.626567 14 1 0 1.001066 1.234085 -0.479297 15 1 0 -0.963325 0.490316 1.238981 16 1 0 -1.455346 -0.857357 0.085947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389086 0.000000 3 C 2.425789 1.389086 0.000000 4 C 3.434080 2.874388 2.430732 0.000000 5 C 2.874388 2.605201 2.874388 1.389086 0.000000 6 C 2.430732 2.874388 3.434080 2.425789 1.389086 7 H 1.085903 2.164546 3.413330 4.269089 3.425119 8 H 2.132494 1.092167 2.132494 3.182993 2.679093 9 H 3.182993 2.679093 3.182993 2.132494 1.092167 10 H 2.789059 3.415544 3.712942 2.681326 2.143840 11 H 2.784508 3.425119 4.269089 3.413330 2.164546 12 H 1.087395 2.143840 2.681326 3.712942 3.415544 13 H 3.413330 2.164546 1.085903 2.784508 3.425119 14 H 2.681326 2.143840 1.087395 2.789059 3.415544 15 H 3.712942 3.415544 2.789059 1.087395 2.143840 16 H 4.269089 3.425119 2.784508 1.085903 2.164546 6 7 8 9 10 6 C 0.000000 7 H 2.784508 0.000000 8 H 3.182993 2.495827 0.000000 9 H 2.132494 3.527370 2.297216 0.000000 10 H 1.087395 3.275300 3.977759 3.096525 0.000000 11 H 1.085903 2.704658 3.527370 2.495827 1.840596 12 H 2.789059 1.840596 3.096525 3.977759 2.713761 13 H 4.269089 4.316796 2.495827 3.527370 4.627899 14 H 3.712942 3.752020 3.096525 3.977759 3.673795 15 H 2.681326 4.627899 3.977759 3.096525 2.476342 16 H 3.413330 5.094105 3.527370 2.495827 3.752020 11 12 13 14 15 11 H 0.000000 12 H 3.275300 0.000000 13 H 5.094105 3.752020 0.000000 14 H 4.627899 2.476342 1.840596 0.000000 15 H 3.752020 3.673795 3.275300 2.713761 0.000000 16 H 4.316796 4.627899 2.704658 3.275300 1.840596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212894 1.215366 -0.202523 2 6 0 0.000000 1.302600 0.468921 3 6 0 1.212894 1.215366 -0.202523 4 6 0 1.212894 -1.215366 -0.202523 5 6 0 0.000000 -1.302600 0.468921 6 6 0 -1.212894 -1.215366 -0.202523 7 1 0 -2.158398 1.352329 0.313663 8 1 0 0.000000 1.148608 1.550177 9 1 0 0.000000 -1.148608 1.550177 10 1 0 -1.238171 -1.356881 -1.280374 11 1 0 -2.158398 -1.352329 0.313663 12 1 0 -1.238171 1.356881 -1.280374 13 1 0 2.158398 1.352329 0.313663 14 1 0 1.238171 1.356881 -1.280374 15 1 0 1.238171 -1.356881 -1.280374 16 1 0 2.158398 -1.352329 0.313663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075436 3.4109024 2.2496092 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5085338930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.527533126 A.U. after 12 cycles Convg = 0.1519D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004009078 -0.006535871 -0.000206694 2 6 0.009825933 0.015468280 -0.005725924 3 6 -0.001596732 -0.007144980 0.002287521 4 6 0.005008453 -0.004644085 -0.003490118 5 6 -0.011857465 0.007258381 0.013240819 6 6 0.002596106 -0.004034976 -0.005984333 7 1 -0.001525334 -0.000919797 0.000610249 8 1 0.005770992 0.003390497 -0.004753578 9 1 -0.005979446 -0.001058524 0.005524679 10 1 0.000712784 -0.000014996 -0.000282672 11 1 0.000997497 0.000035413 -0.001596503 12 1 -0.000287345 -0.000393671 0.000592153 13 1 -0.000904427 -0.001076574 0.001252228 14 1 -0.000685234 -0.000293205 0.000180761 15 1 0.000314895 0.000085470 -0.000694064 16 1 0.001618404 -0.000121364 -0.000954524 ------------------------------------------------------------------- Cartesian Forces: Max 0.015468280 RMS 0.004838783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009154748 RMS 0.003591984 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04248 0.01416 0.01700 0.01979 0.02640 Eigenvalues --- 0.03705 0.00596 0.04671 0.05647 0.05671 Eigenvalues --- 0.05770 0.06066 0.06758 0.07498 0.07519 Eigenvalues --- 0.07794 0.07822 0.07902 0.07904 0.08559 Eigenvalues --- 0.08985 0.09308 0.13519 0.14473 0.15217 Eigenvalues --- 0.15251 0.17922 0.31860 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38733 0.39323 0.40546 Eigenvalues --- 0.42599 0.489801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00030 0.00000 0.00000 -0.00030 0.00000 R6 R7 R8 R9 R10 1 0.46630 0.00000 0.00000 -0.00030 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00030 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46630 0.00614 -0.03609 -0.03050 0.00000 A5 A6 A7 A8 A9 1 0.01125 -0.01125 -0.08899 -0.00614 0.03609 A10 A11 A12 A13 A14 1 -0.10533 0.02947 0.03050 -0.08899 0.02947 A15 A16 A17 A18 A19 1 -0.10533 0.03609 -0.00614 0.03050 0.00000 A20 A21 A22 A23 A24 1 -0.01125 0.01125 -0.03609 0.00614 -0.03050 A25 A26 A27 A28 A29 1 0.08899 0.10533 -0.02947 0.08899 -0.02947 A30 D1 D2 D3 D4 1 0.10533 0.23205 0.23395 0.03758 0.03949 D5 D6 D7 D8 D9 1 0.04936 0.23205 0.03758 0.05126 0.23395 D10 D11 D12 D13 D14 1 0.03949 0.00000 0.02440 0.03957 -0.03957 D15 D16 D17 D18 D19 1 -0.01517 0.00000 -0.02440 0.00000 0.01517 D20 D21 D22 D23 D24 1 -0.04936 -0.05126 -0.03758 -0.03949 -0.23205 D25 D26 D27 D28 D29 1 -0.23395 -0.03758 -0.23205 -0.03949 -0.23395 D30 D31 D32 D33 D34 1 0.04936 0.05126 0.00000 0.02440 0.03957 D35 D36 D37 D38 D39 1 -0.03957 -0.01517 0.00000 -0.02440 0.00000 D40 D41 D42 1 0.01517 -0.04936 -0.05126 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9361 Tangent TS vect // Eig F Eigenval 1 R1 0.05413 0.00030 0.00000 0.04248 2 R2 0.00409 0.00000 -0.01738 0.01416 3 R3 0.00301 0.00000 0.00000 0.01700 4 R4 -0.05413 -0.00030 0.00000 0.01979 5 R5 0.00000 0.00000 0.00692 0.02640 6 R6 0.57833 0.46630 0.00000 0.03705 7 R7 -0.00409 0.00000 0.00000 0.00596 8 R8 -0.00301 0.00000 0.00000 0.04671 9 R9 -0.05413 -0.00030 0.00000 0.05647 10 R10 -0.00301 0.00000 -0.00793 0.05671 11 R11 -0.00409 0.00000 0.00000 0.05770 12 R12 0.05413 0.00030 0.00000 0.06066 13 R13 0.00000 0.00000 0.00000 0.06758 14 R14 0.00301 0.00000 0.00365 0.07498 15 R15 0.00409 0.00000 0.00000 0.07519 16 R16 -0.57833 -0.46630 0.00000 0.07794 17 A1 -0.02587 0.00614 0.00000 0.07822 18 A2 -0.01102 -0.03609 0.00000 0.07902 19 A3 -0.01822 -0.03050 0.00010 0.07904 20 A4 0.00000 0.00000 0.00000 0.08559 21 A5 -0.00922 0.01125 0.00408 0.08985 22 A6 0.00922 -0.01125 0.00000 0.09308 23 A7 -0.10908 -0.08899 0.00000 0.13519 24 A8 0.02587 -0.00614 -0.00958 0.14473 25 A9 0.01102 0.03609 0.00000 0.15217 26 A10 -0.03846 -0.10533 0.00000 0.15251 27 A11 -0.00234 0.02947 0.00000 0.17922 28 A12 0.01822 0.03050 0.00875 0.31860 29 A13 -0.10908 -0.08899 -0.00074 0.34435 30 A14 -0.00234 0.02947 0.00000 0.34437 31 A15 -0.03846 -0.10533 0.00000 0.34437 32 A16 0.01102 0.03609 0.00000 0.34437 33 A17 0.02587 -0.00614 -0.00056 0.34441 34 A18 0.01822 0.03050 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00922 -0.01125 0.00000 0.34441 37 A21 -0.00922 0.01125 0.00000 0.34598 38 A22 -0.01102 -0.03609 0.00000 0.38733 39 A23 -0.02587 0.00614 -0.00676 0.39323 40 A24 -0.01822 -0.03050 0.00000 0.40546 41 A25 0.10908 0.08899 0.00000 0.42599 42 A26 0.03846 0.10533 -0.02186 0.48980 43 A27 0.00234 -0.02947 0.000001000.00000 44 A28 0.10908 0.08899 0.000001000.00000 45 A29 0.00234 -0.02947 0.000001000.00000 46 A30 0.03846 0.10533 0.000001000.00000 47 D1 0.17084 0.23205 0.000001000.00000 48 D2 0.16928 0.23395 0.000001000.00000 49 D3 -0.00423 0.03758 0.000001000.00000 50 D4 -0.00579 0.03949 0.000001000.00000 51 D5 0.06050 0.04936 0.000001000.00000 52 D6 0.17084 0.23205 0.000001000.00000 53 D7 -0.00423 0.03758 0.000001000.00000 54 D8 0.05894 0.05126 0.000001000.00000 55 D9 0.16928 0.23395 0.000001000.00000 56 D10 -0.00579 0.03949 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00971 0.02440 0.000001000.00000 59 D13 0.00037 0.03957 0.000001000.00000 60 D14 -0.00037 -0.03957 0.000001000.00000 61 D15 -0.01008 -0.01517 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00971 -0.02440 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01008 0.01517 0.000001000.00000 66 D20 -0.06050 -0.04936 0.000001000.00000 67 D21 -0.05894 -0.05126 0.000001000.00000 68 D22 0.00423 -0.03758 0.000001000.00000 69 D23 0.00579 -0.03949 0.000001000.00000 70 D24 -0.17084 -0.23205 0.000001000.00000 71 D25 -0.16928 -0.23395 0.000001000.00000 72 D26 0.00423 -0.03758 0.000001000.00000 73 D27 -0.17084 -0.23205 0.000001000.00000 74 D28 0.00579 -0.03949 0.000001000.00000 75 D29 -0.16928 -0.23395 0.000001000.00000 76 D30 0.06050 0.04936 0.000001000.00000 77 D31 0.05894 0.05126 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00971 0.02440 0.000001000.00000 80 D34 0.00037 0.03957 0.000001000.00000 81 D35 -0.00037 -0.03957 0.000001000.00000 82 D36 -0.01008 -0.01517 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00971 -0.02440 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01008 0.01517 0.000001000.00000 87 D41 -0.06050 -0.04936 0.000001000.00000 88 D42 -0.05894 -0.05126 0.000001000.00000 RFO step: Lambda0=4.247669846D-02 Lambda=-1.46870208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.04542440 RMS(Int)= 0.00111493 Iteration 2 RMS(Cart)= 0.00167022 RMS(Int)= 0.00022977 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00022977 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62499 -0.00416 0.00000 -0.00083 -0.00083 2.62416 R2 2.05206 -0.00035 0.00000 -0.00068 -0.00068 2.05138 R3 2.05488 -0.00024 0.00000 -0.00050 -0.00050 2.05438 R4 2.62499 -0.00416 0.00000 -0.00083 -0.00083 2.62416 R5 2.06390 -0.00236 0.00000 0.00075 0.00075 2.06465 R6 4.59342 0.00455 0.00000 -0.09824 -0.09825 4.49516 R7 2.05206 -0.00035 0.00000 -0.00068 -0.00068 2.05138 R8 2.05488 -0.00024 0.00000 -0.00050 -0.00050 2.05438 R9 2.62499 -0.00416 0.00000 -0.00083 -0.00083 2.62416 R10 2.05488 -0.00024 0.00000 -0.00050 -0.00050 2.05438 R11 2.05206 -0.00035 0.00000 -0.00068 -0.00068 2.05138 R12 2.62499 -0.00416 0.00000 -0.00083 -0.00083 2.62416 R13 2.06390 -0.00236 0.00000 0.00075 0.00075 2.06465 R14 2.05488 -0.00024 0.00000 -0.00050 -0.00050 2.05438 R15 2.05206 -0.00035 0.00000 -0.00068 -0.00068 2.05138 R16 4.59342 0.00455 0.00000 -0.09825 -0.09825 4.49516 A1 2.12066 -0.00077 0.00000 -0.00186 -0.00210 2.11856 A2 2.08432 0.00008 0.00000 0.00175 0.00235 2.08667 A3 2.02031 0.00062 0.00000 0.00103 0.00071 2.02102 A4 2.12330 0.00583 0.00000 -0.00056 -0.00076 2.12253 A5 2.05973 -0.00325 0.00000 -0.00376 -0.00387 2.05586 A6 2.05973 -0.00325 0.00000 -0.00376 -0.00387 2.05586 A7 1.63364 0.00463 0.00000 0.04248 0.04220 1.67584 A8 2.12066 -0.00077 0.00000 -0.00186 -0.00210 2.11856 A9 2.08432 0.00008 0.00000 0.00175 0.00235 2.08667 A10 1.69726 0.00202 0.00000 -0.00030 -0.00026 1.69700 A11 1.70131 -0.00677 0.00000 -0.04704 -0.04702 1.65428 A12 2.02031 0.00062 0.00000 0.00103 0.00071 2.02102 A13 1.63364 0.00463 0.00000 0.04248 0.04220 1.67584 A14 1.70131 -0.00677 0.00000 -0.04704 -0.04702 1.65428 A15 1.69726 0.00202 0.00000 -0.00030 -0.00026 1.69700 A16 2.08432 0.00008 0.00000 0.00175 0.00235 2.08667 A17 2.12066 -0.00077 0.00000 -0.00186 -0.00210 2.11856 A18 2.02031 0.00062 0.00000 0.00103 0.00071 2.02102 A19 2.12330 0.00583 0.00000 -0.00056 -0.00076 2.12253 A20 2.05973 -0.00325 0.00000 -0.00376 -0.00387 2.05586 A21 2.05973 -0.00325 0.00000 -0.00376 -0.00387 2.05586 A22 2.08432 0.00008 0.00000 0.00175 0.00235 2.08667 A23 2.12066 -0.00077 0.00000 -0.00186 -0.00210 2.11856 A24 2.02031 0.00062 0.00000 0.00103 0.00071 2.02102 A25 1.63364 0.00463 0.00000 0.04248 0.04220 1.67584 A26 1.69726 0.00202 0.00000 -0.00029 -0.00026 1.69700 A27 1.70131 -0.00677 0.00000 -0.04704 -0.04702 1.65428 A28 1.63364 0.00463 0.00000 0.04248 0.04220 1.67584 A29 1.70131 -0.00677 0.00000 -0.04704 -0.04702 1.65428 A30 1.69726 0.00202 0.00000 -0.00029 -0.00026 1.69700 D1 -3.06665 -0.00396 0.00000 -0.05048 -0.05057 -3.11722 D2 0.38263 -0.00080 0.00000 -0.01989 -0.01992 0.36271 D3 -0.29923 -0.00402 0.00000 -0.04739 -0.04743 -0.34666 D4 -3.13313 -0.00087 0.00000 -0.01680 -0.01678 3.13327 D5 -1.45784 0.00915 0.00000 0.07681 0.07687 -1.38097 D6 3.06665 0.00396 0.00000 0.05048 0.05057 3.11722 D7 0.29923 0.00402 0.00000 0.04739 0.04743 0.34666 D8 1.37606 0.00600 0.00000 0.04622 0.04623 1.42229 D9 -0.38263 0.00080 0.00000 0.01990 0.01992 -0.36271 D10 3.13313 0.00087 0.00000 0.01680 0.01678 -3.13327 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09984 -0.00005 0.00000 0.00277 0.00218 2.10202 D13 -2.13628 -0.00041 0.00000 -0.00615 -0.00643 -2.14271 D14 2.13628 0.00041 0.00000 0.00615 0.00643 2.14271 D15 -2.04707 0.00036 0.00000 0.00892 0.00861 -2.03846 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09984 0.00005 0.00000 -0.00277 -0.00218 -2.10202 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04707 -0.00036 0.00000 -0.00892 -0.00861 2.03846 D20 1.45784 -0.00915 0.00000 -0.07681 -0.07687 1.38097 D21 -1.37606 -0.00600 0.00000 -0.04622 -0.04623 -1.42229 D22 -0.29923 -0.00402 0.00000 -0.04739 -0.04743 -0.34666 D23 -3.13313 -0.00087 0.00000 -0.01680 -0.01678 3.13327 D24 -3.06665 -0.00396 0.00000 -0.05048 -0.05057 -3.11722 D25 0.38263 -0.00080 0.00000 -0.01990 -0.01992 0.36271 D26 0.29923 0.00402 0.00000 0.04739 0.04743 0.34666 D27 3.06665 0.00396 0.00000 0.05048 0.05057 3.11722 D28 3.13313 0.00087 0.00000 0.01680 0.01678 -3.13327 D29 -0.38263 0.00080 0.00000 0.01989 0.01992 -0.36271 D30 1.45784 -0.00915 0.00000 -0.07681 -0.07687 1.38097 D31 -1.37606 -0.00600 0.00000 -0.04622 -0.04623 -1.42229 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09984 0.00005 0.00000 -0.00277 -0.00218 -2.10202 D34 2.13628 0.00041 0.00000 0.00615 0.00643 2.14271 D35 -2.13628 -0.00041 0.00000 -0.00615 -0.00643 -2.14271 D36 2.04707 -0.00036 0.00000 -0.00892 -0.00861 2.03846 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09984 -0.00005 0.00000 0.00277 0.00218 2.10202 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04707 0.00036 0.00000 0.00892 0.00861 -2.03846 D41 -1.45784 0.00915 0.00000 0.07681 0.07687 -1.38097 D42 1.37606 0.00600 0.00000 0.04622 0.04623 1.42229 Item Value Threshold Converged? Maximum Force 0.009155 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.133541 0.001800 NO RMS Displacement 0.045355 0.001200 NO Predicted change in Energy=-5.917254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.649111 -0.257909 1.023541 2 6 0 1.980365 -0.634219 -0.133830 3 6 0 0.988952 0.161275 -0.692960 4 6 0 -0.732928 -0.490673 0.813190 5 6 0 0.047700 -1.365977 1.556697 6 6 0 0.927232 -0.909857 2.529691 7 1 0 3.438983 -0.871788 1.445035 8 1 0 2.008169 -1.688748 -0.418246 9 1 0 0.204073 -2.371826 1.159820 10 1 0 0.793552 0.083733 2.950126 11 1 0 1.519297 -1.598632 3.124209 12 1 0 2.646677 0.785375 1.329173 13 1 0 0.484108 -0.125693 -1.610121 14 1 0 0.939495 1.216432 -0.435947 15 1 0 -0.913631 0.514790 1.185006 16 1 0 -1.435578 -0.852536 0.069053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388646 0.000000 3 C 2.424504 1.388646 0.000000 4 C 3.396559 2.877396 2.378738 0.000000 5 C 2.877396 2.669933 2.877396 1.388646 0.000000 6 C 2.378738 2.877396 3.396559 2.424504 1.388646 7 H 1.085543 2.162596 3.411876 4.236664 3.428920 8 H 2.129990 1.092564 2.129990 3.235031 2.801432 9 H 3.235031 2.801432 3.235031 2.129990 1.092564 10 H 2.696581 3.381533 3.649146 2.688229 2.144667 11 H 2.736206 3.428920 4.236664 3.411876 2.162596 12 H 1.087133 2.144667 2.688229 3.649146 3.381533 13 H 3.411876 2.162596 1.085543 2.736206 3.428920 14 H 2.688229 2.144667 1.087133 2.696581 3.381533 15 H 3.649146 3.381533 2.696581 1.087133 2.144667 16 H 4.236664 3.428920 2.736206 1.085543 2.162596 6 7 8 9 10 6 C 0.000000 7 H 2.736206 0.000000 8 H 3.235031 2.487261 0.000000 9 H 2.129990 3.577164 2.492318 0.000000 10 H 1.087133 3.190083 3.995361 3.095553 0.000000 11 H 1.085543 2.652004 3.577164 2.487261 1.840479 12 H 2.696581 1.840479 3.095553 3.995361 2.560052 13 H 4.236664 4.315313 2.487261 3.577164 4.575529 14 H 3.649146 3.761144 3.095553 3.995361 3.573485 15 H 2.688229 4.575529 3.995361 3.095553 2.493177 16 H 3.411876 5.065081 3.577164 2.487261 3.761144 11 12 13 14 15 11 H 0.000000 12 H 3.190083 0.000000 13 H 5.065081 3.761144 0.000000 14 H 4.575529 2.493177 1.840479 0.000000 15 H 3.761144 3.573485 3.190083 2.560052 0.000000 16 H 4.315313 4.575529 2.652004 3.190083 1.840479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212252 1.189369 -0.199359 2 6 0 0.000000 1.334967 0.462143 3 6 0 1.212252 1.189369 -0.199359 4 6 0 1.212252 -1.189369 -0.199359 5 6 0 0.000000 -1.334967 0.462143 6 6 0 -1.212252 -1.189369 -0.199359 7 1 0 -2.157657 1.326002 0.316340 8 1 0 0.000000 1.246159 1.551092 9 1 0 0.000000 -1.246159 1.551092 10 1 0 -1.246588 -1.280026 -1.282161 11 1 0 -2.157657 -1.326002 0.316340 12 1 0 -1.246588 1.280026 -1.282161 13 1 0 2.157657 1.326002 0.316340 14 1 0 1.246588 1.280026 -1.282161 15 1 0 1.246588 -1.280026 -1.282161 16 1 0 2.157657 -1.326002 0.316340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146588 3.4519941 2.2656002 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0165304910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.533523678 A.U. after 11 cycles Convg = 0.7080D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003978198 -0.005881539 0.001292390 2 6 0.006364146 0.011460481 -0.003356504 3 6 -0.002893342 -0.006155461 0.002414063 4 6 0.004794003 -0.003244832 -0.004310154 5 6 -0.007929281 0.006048617 0.009146138 6 6 0.003709146 -0.002970910 -0.005431828 7 1 -0.000377393 -0.000394368 -0.000084092 8 1 0.004710444 0.003284704 -0.003753677 9 1 -0.004970043 -0.000380580 0.004713967 10 1 0.000094575 -0.000305900 0.000300310 11 1 0.000097492 -0.000214564 -0.000499481 12 1 0.000392122 -0.000193241 0.000040041 13 1 -0.000035340 -0.000480736 0.000269570 14 1 -0.000060165 -0.000079040 -0.000427596 15 1 -0.000357712 -0.000191699 -0.000167327 16 1 0.000439546 -0.000300932 -0.000145819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011460481 RMS 0.003738047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006852955 RMS 0.002628962 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04211 0.01314 0.01638 0.01989 0.02633 Eigenvalues --- 0.03796 0.00589 0.04867 0.05567 0.05787 Eigenvalues --- 0.05862 0.06132 0.06773 0.07253 0.07331 Eigenvalues --- 0.07902 0.07940 0.07942 0.07979 0.08774 Eigenvalues --- 0.09002 0.09125 0.14052 0.14386 0.15090 Eigenvalues --- 0.15110 0.18212 0.31759 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.38728 0.39250 0.40555 Eigenvalues --- 0.42541 0.488071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00044 0.00000 0.00000 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.44948 0.00000 0.00000 -0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00044 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.44948 0.01693 -0.04121 -0.03445 0.00000 A5 A6 A7 A8 A9 1 0.01242 -0.01242 -0.08610 -0.01693 0.04121 A10 A11 A12 A13 A14 1 -0.10719 0.03359 0.03445 -0.08610 0.03359 A15 A16 A17 A18 A19 1 -0.10719 0.04121 -0.01693 0.03445 0.00000 A20 A21 A22 A23 A24 1 -0.01242 0.01242 -0.04121 0.01693 -0.03445 A25 A26 A27 A28 A29 1 0.08610 0.10719 -0.03359 0.08610 -0.03359 A30 D1 D2 D3 D4 1 0.10719 0.23523 0.23753 0.04364 0.04595 D5 D6 D7 D8 D9 1 0.04724 0.23523 0.04364 0.04955 0.23753 D10 D11 D12 D13 D14 1 0.04595 0.00000 0.03402 0.05845 -0.05845 D15 D16 D17 D18 D19 1 -0.02443 0.00000 -0.03402 0.00000 0.02443 D20 D21 D22 D23 D24 1 -0.04724 -0.04955 -0.04364 -0.04595 -0.23523 D25 D26 D27 D28 D29 1 -0.23753 -0.04364 -0.23523 -0.04595 -0.23753 D30 D31 D32 D33 D34 1 0.04724 0.04955 0.00000 0.03402 0.05845 D35 D36 D37 D38 D39 1 -0.05845 -0.02443 0.00000 -0.03402 0.00000 D40 D41 D42 1 0.02443 -0.04724 -0.04955 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9184 Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.00044 0.00000 0.04211 2 R2 0.00409 0.00000 -0.01422 0.01314 3 R3 0.00301 0.00000 0.00000 0.01638 4 R4 -0.05400 -0.00044 0.00000 0.01989 5 R5 0.00000 0.00000 0.00457 0.02633 6 R6 0.57932 0.44948 0.00000 0.03796 7 R7 -0.00409 0.00000 0.00000 0.00589 8 R8 -0.00301 0.00000 0.00000 0.04867 9 R9 -0.05400 -0.00044 0.00000 0.05567 10 R10 -0.00301 0.00000 0.00000 0.05787 11 R11 -0.00409 0.00000 -0.00517 0.05862 12 R12 0.05400 0.00044 0.00000 0.06132 13 R13 0.00000 0.00000 0.00000 0.06773 14 R14 0.00301 0.00000 0.00000 0.07253 15 R15 0.00409 0.00000 0.00239 0.07331 16 R16 -0.57932 -0.44948 0.00000 0.07902 17 A1 -0.02814 0.01693 0.00000 0.07940 18 A2 -0.00940 -0.04121 0.00000 0.07942 19 A3 -0.01715 -0.03445 0.00072 0.07979 20 A4 0.00000 0.00000 0.00000 0.08774 21 A5 -0.00880 0.01242 0.00000 0.09002 22 A6 0.00880 -0.01242 0.00273 0.09125 23 A7 -0.10882 -0.08610 0.00000 0.14052 24 A8 0.02814 -0.01693 -0.00681 0.14386 25 A9 0.00940 0.04121 0.00000 0.15090 26 A10 -0.03921 -0.10719 0.00000 0.15110 27 A11 -0.00169 0.03359 0.00000 0.18212 28 A12 0.01715 0.03445 0.00634 0.31759 29 A13 -0.10882 -0.08610 -0.00041 0.34435 30 A14 -0.00169 0.03359 0.00000 0.34437 31 A15 -0.03921 -0.10719 0.00000 0.34437 32 A16 0.00940 0.04121 0.00000 0.34437 33 A17 0.02814 -0.01693 -0.00017 0.34441 34 A18 0.01715 0.03445 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00880 -0.01242 0.00000 0.34441 37 A21 -0.00880 0.01242 0.00000 0.34598 38 A22 -0.00940 -0.04121 0.00000 0.38728 39 A23 -0.02814 0.01693 -0.00613 0.39250 40 A24 -0.01715 -0.03445 0.00000 0.40555 41 A25 0.10882 0.08610 0.00000 0.42541 42 A26 0.03921 0.10719 -0.01485 0.48807 43 A27 0.00169 -0.03359 0.000001000.00000 44 A28 0.10882 0.08610 0.000001000.00000 45 A29 0.00169 -0.03359 0.000001000.00000 46 A30 0.03921 0.10719 0.000001000.00000 47 D1 0.17026 0.23523 0.000001000.00000 48 D2 0.16863 0.23753 0.000001000.00000 49 D3 -0.00471 0.04364 0.000001000.00000 50 D4 -0.00634 0.04595 0.000001000.00000 51 D5 0.05971 0.04724 0.000001000.00000 52 D6 0.17026 0.23523 0.000001000.00000 53 D7 -0.00471 0.04364 0.000001000.00000 54 D8 0.05808 0.04955 0.000001000.00000 55 D9 0.16863 0.23753 0.000001000.00000 56 D10 -0.00634 0.04595 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00803 0.03402 0.000001000.00000 59 D13 0.00297 0.05845 0.000001000.00000 60 D14 -0.00297 -0.05845 0.000001000.00000 61 D15 -0.01099 -0.02443 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00803 -0.03402 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01099 0.02443 0.000001000.00000 66 D20 -0.05971 -0.04724 0.000001000.00000 67 D21 -0.05808 -0.04955 0.000001000.00000 68 D22 0.00471 -0.04364 0.000001000.00000 69 D23 0.00634 -0.04595 0.000001000.00000 70 D24 -0.17026 -0.23523 0.000001000.00000 71 D25 -0.16863 -0.23753 0.000001000.00000 72 D26 0.00471 -0.04364 0.000001000.00000 73 D27 -0.17026 -0.23523 0.000001000.00000 74 D28 0.00634 -0.04595 0.000001000.00000 75 D29 -0.16863 -0.23753 0.000001000.00000 76 D30 0.05971 0.04724 0.000001000.00000 77 D31 0.05808 0.04955 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00803 0.03402 0.000001000.00000 80 D34 0.00297 0.05845 0.000001000.00000 81 D35 -0.00297 -0.05845 0.000001000.00000 82 D36 -0.01099 -0.02443 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00803 -0.03402 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01099 0.02443 0.000001000.00000 87 D41 -0.05971 -0.04724 0.000001000.00000 88 D42 -0.05808 -0.04955 0.000001000.00000 RFO step: Lambda0=4.210653597D-02 Lambda=-1.05802082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.04318621 RMS(Int)= 0.00108599 Iteration 2 RMS(Cart)= 0.00160467 RMS(Int)= 0.00023218 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00023218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62416 -0.00232 0.00000 0.00091 0.00091 2.62507 R2 2.05138 -0.00008 0.00000 -0.00008 -0.00008 2.05130 R3 2.05438 -0.00018 0.00000 -0.00049 -0.00049 2.05389 R4 2.62416 -0.00232 0.00000 0.00091 0.00091 2.62507 R5 2.06465 -0.00207 0.00000 -0.00013 -0.00013 2.06452 R6 4.49516 0.00285 0.00000 -0.10151 -0.10152 4.39365 R7 2.05138 -0.00008 0.00000 -0.00008 -0.00008 2.05130 R8 2.05438 -0.00018 0.00000 -0.00049 -0.00049 2.05389 R9 2.62416 -0.00232 0.00000 0.00091 0.00091 2.62507 R10 2.05438 -0.00018 0.00000 -0.00049 -0.00049 2.05389 R11 2.05138 -0.00008 0.00000 -0.00008 -0.00008 2.05130 R12 2.62416 -0.00232 0.00000 0.00091 0.00091 2.62507 R13 2.06465 -0.00207 0.00000 -0.00013 -0.00013 2.06452 R14 2.05438 -0.00018 0.00000 -0.00049 -0.00049 2.05389 R15 2.05138 -0.00008 0.00000 -0.00008 -0.00008 2.05130 R16 4.49516 0.00285 0.00000 -0.10152 -0.10152 4.39365 A1 2.11856 -0.00070 0.00000 -0.00305 -0.00354 2.11501 A2 2.08667 0.00008 0.00000 0.00026 0.00073 2.08740 A3 2.02102 0.00028 0.00000 -0.00197 -0.00201 2.01901 A4 2.12253 0.00421 0.00000 -0.00119 -0.00139 2.12115 A5 2.05586 -0.00233 0.00000 -0.00276 -0.00280 2.05306 A6 2.05586 -0.00233 0.00000 -0.00276 -0.00280 2.05306 A7 1.67584 0.00320 0.00000 0.04102 0.04063 1.71647 A8 2.11856 -0.00070 0.00000 -0.00305 -0.00354 2.11501 A9 2.08667 0.00008 0.00000 0.00026 0.00073 2.08740 A10 1.69700 0.00221 0.00000 0.00960 0.00968 1.70667 A11 1.65428 -0.00468 0.00000 -0.03967 -0.03956 1.61472 A12 2.02102 0.00028 0.00000 -0.00197 -0.00201 2.01901 A13 1.67584 0.00320 0.00000 0.04102 0.04063 1.71647 A14 1.65428 -0.00468 0.00000 -0.03967 -0.03956 1.61472 A15 1.69700 0.00221 0.00000 0.00960 0.00968 1.70667 A16 2.08667 0.00008 0.00000 0.00026 0.00073 2.08740 A17 2.11856 -0.00070 0.00000 -0.00305 -0.00354 2.11501 A18 2.02102 0.00028 0.00000 -0.00197 -0.00201 2.01901 A19 2.12253 0.00421 0.00000 -0.00119 -0.00139 2.12115 A20 2.05586 -0.00233 0.00000 -0.00276 -0.00280 2.05306 A21 2.05586 -0.00233 0.00000 -0.00276 -0.00280 2.05306 A22 2.08667 0.00008 0.00000 0.00026 0.00073 2.08740 A23 2.11856 -0.00070 0.00000 -0.00305 -0.00354 2.11501 A24 2.02102 0.00028 0.00000 -0.00197 -0.00201 2.01901 A25 1.67584 0.00320 0.00000 0.04103 0.04063 1.71647 A26 1.69700 0.00221 0.00000 0.00960 0.00968 1.70667 A27 1.65428 -0.00468 0.00000 -0.03967 -0.03956 1.61472 A28 1.67584 0.00320 0.00000 0.04103 0.04063 1.71647 A29 1.65428 -0.00468 0.00000 -0.03967 -0.03956 1.61472 A30 1.69700 0.00221 0.00000 0.00960 0.00968 1.70667 D1 -3.11722 -0.00230 0.00000 -0.03803 -0.03816 3.12780 D2 0.36271 -0.00028 0.00000 -0.01503 -0.01509 0.34762 D3 -0.34666 -0.00330 0.00000 -0.05335 -0.05338 -0.40004 D4 3.13327 -0.00128 0.00000 -0.03035 -0.03030 3.10297 D5 -1.38097 0.00685 0.00000 0.07533 0.07541 -1.30555 D6 3.11722 0.00230 0.00000 0.03803 0.03816 -3.12780 D7 0.34666 0.00330 0.00000 0.05335 0.05338 0.40004 D8 1.42229 0.00483 0.00000 0.05234 0.05234 1.47463 D9 -0.36271 0.00028 0.00000 0.01504 0.01509 -0.34762 D10 -3.13327 0.00128 0.00000 0.03036 0.03030 -3.10297 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10202 -0.00022 0.00000 -0.00002 -0.00051 2.10151 D13 -2.14271 -0.00044 0.00000 -0.00783 -0.00832 -2.15103 D14 2.14271 0.00044 0.00000 0.00783 0.00832 2.15103 D15 -2.03846 0.00022 0.00000 0.00781 0.00781 -2.03065 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10202 0.00022 0.00000 0.00002 0.00051 -2.10151 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03846 -0.00022 0.00000 -0.00781 -0.00781 2.03065 D20 1.38097 -0.00685 0.00000 -0.07533 -0.07541 1.30555 D21 -1.42229 -0.00483 0.00000 -0.05234 -0.05234 -1.47463 D22 -0.34666 -0.00330 0.00000 -0.05335 -0.05338 -0.40004 D23 3.13327 -0.00128 0.00000 -0.03036 -0.03030 3.10297 D24 -3.11722 -0.00230 0.00000 -0.03803 -0.03816 3.12780 D25 0.36271 -0.00028 0.00000 -0.01504 -0.01509 0.34762 D26 0.34666 0.00330 0.00000 0.05335 0.05338 0.40004 D27 3.11722 0.00230 0.00000 0.03803 0.03816 -3.12780 D28 -3.13327 0.00128 0.00000 0.03035 0.03030 -3.10297 D29 -0.36271 0.00028 0.00000 0.01503 0.01509 -0.34762 D30 1.38097 -0.00685 0.00000 -0.07533 -0.07541 1.30555 D31 -1.42229 -0.00483 0.00000 -0.05233 -0.05234 -1.47463 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10202 0.00022 0.00000 0.00002 0.00051 -2.10151 D34 2.14271 0.00044 0.00000 0.00783 0.00832 2.15103 D35 -2.14271 -0.00044 0.00000 -0.00783 -0.00832 -2.15103 D36 2.03846 -0.00022 0.00000 -0.00781 -0.00781 2.03065 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10202 -0.00022 0.00000 -0.00002 -0.00051 2.10151 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03846 0.00022 0.00000 0.00781 0.00781 -2.03065 D41 -1.38097 0.00685 0.00000 0.07533 0.07541 -1.30555 D42 1.42229 0.00483 0.00000 0.05233 0.05234 1.47463 Item Value Threshold Converged? Maximum Force 0.006853 0.000450 NO RMS Force 0.002629 0.000300 NO Maximum Displacement 0.137301 0.001800 NO RMS Displacement 0.043074 0.001200 NO Predicted change in Energy=-4.356000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629941 -0.268684 1.039383 2 6 0 2.000631 -0.616635 -0.149137 3 6 0 0.969848 0.150484 -0.677051 4 6 0 -0.713146 -0.486741 0.795085 5 6 0 0.025720 -1.364388 1.578343 6 6 0 0.946948 -0.905909 2.511519 7 1 0 3.426320 -0.879212 1.453327 8 1 0 2.079685 -1.655079 -0.479193 9 1 0 0.131417 -2.392744 1.224983 10 1 0 0.850346 0.099924 2.911844 11 1 0 1.530451 -1.597038 3.111668 12 1 0 2.602438 0.763312 1.379266 13 1 0 0.473523 -0.133642 -1.599682 14 1 0 0.882948 1.197477 -0.398579 15 1 0 -0.869145 0.534089 1.133998 16 1 0 -1.422347 -0.851467 0.058660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389129 0.000000 3 C 2.424409 1.389129 0.000000 4 C 3.359087 2.876285 2.325018 0.000000 5 C 2.876285 2.728296 2.876285 1.389129 0.000000 6 C 2.325018 2.876285 3.359087 2.424409 1.389129 7 H 1.085502 2.160885 3.410724 4.209810 3.437311 8 H 2.128602 1.092498 2.128602 3.284617 2.921768 9 H 3.284617 2.921768 3.284617 2.128602 1.092498 10 H 2.609395 3.347569 3.591239 2.696173 2.145330 11 H 2.695881 3.437311 4.209810 3.410724 2.160885 12 H 1.086872 2.145330 2.696173 3.591239 3.347569 13 H 3.410724 2.160885 1.085502 2.695881 3.437311 14 H 2.696173 2.145330 1.086872 2.609395 3.347569 15 H 3.591239 3.347569 2.609395 1.086872 2.145330 16 H 4.209810 3.437311 2.695881 1.085502 2.160885 6 7 8 9 10 6 C 0.000000 7 H 2.695881 0.000000 8 H 3.284617 2.479924 0.000000 9 H 2.128602 3.633085 2.691489 0.000000 10 H 1.086872 3.117952 4.011289 3.094471 0.000000 11 H 1.085502 2.619101 3.633085 2.479924 1.839063 12 H 2.609395 1.839063 3.094471 4.011289 2.420476 13 H 4.209810 4.312279 2.479924 3.633085 4.533256 14 H 3.591239 3.769740 3.094471 4.011289 3.487777 15 H 2.696173 4.533256 4.011289 3.094471 2.511151 16 H 3.410724 5.045339 3.633085 2.479924 3.769740 11 12 13 14 15 11 H 0.000000 12 H 3.117952 0.000000 13 H 5.045339 3.769740 0.000000 14 H 4.533256 2.511151 1.839063 0.000000 15 H 3.769740 3.487777 3.117952 2.420476 0.000000 16 H 4.312279 4.533256 2.619101 3.117952 1.839063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212204 1.162509 -0.195112 2 6 0 0.000000 1.364148 0.452640 3 6 0 1.212204 1.162509 -0.195112 4 6 0 1.212204 -1.162509 -0.195112 5 6 0 0.000000 -1.364148 0.452640 6 6 0 -1.212204 -1.162509 -0.195112 7 1 0 -2.156140 1.309551 0.320329 8 1 0 0.000000 1.345745 1.544983 9 1 0 0.000000 -1.345745 1.544983 10 1 0 -1.255576 -1.210238 -1.280069 11 1 0 -2.156140 -1.309551 0.320329 12 1 0 -1.255576 1.210238 -1.280069 13 1 0 2.156140 1.309551 0.320329 14 1 0 1.255576 1.210238 -1.280069 15 1 0 1.255576 -1.210238 -1.280069 16 1 0 2.156140 -1.309551 0.320329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254671 3.4958182 2.2803032 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5561666309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.537875714 A.U. after 11 cycles Convg = 0.6473D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533765 -0.005104956 0.001858382 2 6 0.003767849 0.008261897 -0.001626549 3 6 -0.003230563 -0.005181513 0.002171873 4 6 0.004201723 -0.002367456 -0.004329241 5 6 -0.004949854 0.004961147 0.005998937 6 6 0.003898521 -0.002290899 -0.004642733 7 1 0.000389931 0.000030379 -0.000510557 8 1 0.003646114 0.002984832 -0.002797514 9 1 -0.003923544 0.000118762 0.003823762 10 1 -0.000541462 -0.000525019 0.000798190 11 1 -0.000498760 -0.000306103 0.000266792 12 1 0.000965952 0.000045727 -0.000520364 13 1 0.000526489 -0.000004102 -0.000369365 14 1 0.000575493 0.000144317 -0.000924075 15 1 -0.000931921 -0.000426430 0.000394480 16 1 -0.000362202 -0.000340583 0.000407984 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261897 RMS 0.002903828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004750057 RMS 0.001863191 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.04160 0.01288 0.01571 0.01995 0.02632 Eigenvalues --- 0.03878 0.00583 0.05022 0.05493 0.05868 Eigenvalues --- 0.06093 0.06186 0.06714 0.06984 0.07156 Eigenvalues --- 0.07978 0.08030 0.08060 0.08073 0.08758 Eigenvalues --- 0.09035 0.09245 0.14408 0.14605 0.14992 Eigenvalues --- 0.14998 0.18505 0.31659 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38725 0.39206 0.40572 Eigenvalues --- 0.42461 0.487111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00049 0.00000 0.00000 -0.00049 0.00000 R6 R7 R8 R9 R10 1 0.42486 0.00000 0.00000 -0.00049 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00049 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.42486 0.02805 -0.04790 -0.03898 0.00000 A5 A6 A7 A8 A9 1 0.01335 -0.01335 -0.08176 -0.02805 0.04790 A10 A11 A12 A13 A14 1 -0.10896 0.04012 0.03898 -0.08176 0.04012 A15 A16 A17 A18 A19 1 -0.10896 0.04790 -0.02805 0.03898 0.00000 A20 A21 A22 A23 A24 1 -0.01335 0.01335 -0.04790 0.02805 -0.03898 A25 A26 A27 A28 A29 1 0.08176 0.10896 -0.04012 0.08176 -0.04012 A30 D1 D2 D3 D4 1 0.10896 0.23861 0.24125 0.05346 0.05610 D5 D6 D7 D8 D9 1 0.04416 0.23861 0.05346 0.04680 0.24125 D10 D11 D12 D13 D14 1 0.05610 0.00000 0.04551 0.07938 -0.07938 D15 D16 D17 D18 D19 1 -0.03387 0.00000 -0.04551 0.00000 0.03387 D20 D21 D22 D23 D24 1 -0.04416 -0.04680 -0.05346 -0.05610 -0.23861 D25 D26 D27 D28 D29 1 -0.24125 -0.05346 -0.23861 -0.05610 -0.24125 D30 D31 D32 D33 D34 1 0.04416 0.04680 0.00000 0.04551 0.07938 D35 D36 D37 D38 D39 1 -0.07938 -0.03387 0.00000 -0.04551 0.00000 D40 D41 D42 1 0.03387 -0.04416 -0.04680 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8907 Tangent TS vect // Eig F Eigenval 1 R1 0.05381 0.00049 0.00000 0.04160 2 R2 0.00409 0.00000 -0.01048 0.01288 3 R3 0.00301 0.00000 0.00000 0.01571 4 R4 -0.05381 -0.00049 0.00000 0.01995 5 R5 0.00000 0.00000 0.00289 0.02632 6 R6 0.58036 0.42486 0.00000 0.03878 7 R7 -0.00409 0.00000 0.00000 0.00583 8 R8 -0.00301 0.00000 0.00000 0.05022 9 R9 -0.05381 -0.00049 0.00000 0.05493 10 R10 -0.00301 0.00000 0.00000 0.05868 11 R11 -0.00409 0.00000 -0.00257 0.06093 12 R12 0.05381 0.00049 0.00000 0.06186 13 R13 0.00000 0.00000 0.00000 0.06714 14 R14 0.00301 0.00000 0.00000 0.06984 15 R15 0.00409 0.00000 -0.00137 0.07156 16 R16 -0.58036 -0.42486 0.00000 0.07978 17 A1 -0.03154 0.02805 0.00000 0.08030 18 A2 -0.00869 -0.04790 0.00059 0.08060 19 A3 -0.01678 -0.03898 0.00000 0.08073 20 A4 0.00000 0.00000 0.00000 0.08758 21 A5 -0.00827 0.01335 0.00000 0.09035 22 A6 0.00827 -0.01335 0.00180 0.09245 23 A7 -0.10872 -0.08176 -0.00468 0.14408 24 A8 0.03154 -0.02805 0.00000 0.14605 25 A9 0.00869 0.04790 0.00000 0.14992 26 A10 -0.03999 -0.10896 0.00000 0.14998 27 A11 -0.00116 0.04012 0.00000 0.18505 28 A12 0.01678 0.03898 0.00469 0.31659 29 A13 -0.10872 -0.08176 -0.00024 0.34436 30 A14 -0.00116 0.04012 0.00000 0.34437 31 A15 -0.03999 -0.10896 0.00000 0.34437 32 A16 0.00869 0.04790 0.00000 0.34437 33 A17 0.03154 -0.02805 0.00000 0.34441 34 A18 0.01678 0.03898 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00827 -0.01335 0.00010 0.34442 37 A21 -0.00827 0.01335 0.00000 0.34598 38 A22 -0.00869 -0.04790 0.00000 0.38725 39 A23 -0.03154 0.02805 -0.00529 0.39206 40 A24 -0.01678 -0.03898 0.00000 0.40572 41 A25 0.10872 0.08176 0.00000 0.42461 42 A26 0.03999 0.10896 -0.01017 0.48711 43 A27 0.00116 -0.04012 0.000001000.00000 44 A28 0.10872 0.08176 0.000001000.00000 45 A29 0.00116 -0.04012 0.000001000.00000 46 A30 0.03999 0.10896 0.000001000.00000 47 D1 0.16939 0.23861 0.000001000.00000 48 D2 0.16775 0.24125 0.000001000.00000 49 D3 -0.00517 0.05346 0.000001000.00000 50 D4 -0.00681 0.05610 0.000001000.00000 51 D5 0.05872 0.04416 0.000001000.00000 52 D6 0.16939 0.23861 0.000001000.00000 53 D7 -0.00517 0.05346 0.000001000.00000 54 D8 0.05708 0.04680 0.000001000.00000 55 D9 0.16775 0.24125 0.000001000.00000 56 D10 -0.00681 0.05610 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00626 0.04551 0.000001000.00000 59 D13 0.00591 0.07938 0.000001000.00000 60 D14 -0.00591 -0.07938 0.000001000.00000 61 D15 -0.01217 -0.03387 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00626 -0.04551 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01217 0.03387 0.000001000.00000 66 D20 -0.05872 -0.04416 0.000001000.00000 67 D21 -0.05708 -0.04680 0.000001000.00000 68 D22 0.00517 -0.05346 0.000001000.00000 69 D23 0.00681 -0.05610 0.000001000.00000 70 D24 -0.16939 -0.23861 0.000001000.00000 71 D25 -0.16775 -0.24125 0.000001000.00000 72 D26 0.00517 -0.05346 0.000001000.00000 73 D27 -0.16939 -0.23861 0.000001000.00000 74 D28 0.00681 -0.05610 0.000001000.00000 75 D29 -0.16775 -0.24125 0.000001000.00000 76 D30 0.05872 0.04416 0.000001000.00000 77 D31 0.05708 0.04680 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00626 0.04551 0.000001000.00000 80 D34 0.00591 0.07938 0.000001000.00000 81 D35 -0.00591 -0.07938 0.000001000.00000 82 D36 -0.01217 -0.03387 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00626 -0.04551 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01217 0.03387 0.000001000.00000 87 D41 -0.05872 -0.04416 0.000001000.00000 88 D42 -0.05708 -0.04680 0.000001000.00000 RFO step: Lambda0=4.159544090D-02 Lambda=-6.55461142D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.03865171 RMS(Int)= 0.00100753 Iteration 2 RMS(Cart)= 0.00142422 RMS(Int)= 0.00026147 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00026147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62507 -0.00123 0.00000 0.00202 0.00202 2.62709 R2 2.05130 0.00007 0.00000 0.00043 0.00043 2.05173 R3 2.05389 -0.00014 0.00000 -0.00056 -0.00056 2.05333 R4 2.62507 -0.00123 0.00000 0.00202 0.00202 2.62709 R5 2.06452 -0.00173 0.00000 -0.00054 -0.00054 2.06398 R6 4.39365 0.00215 0.00000 -0.09965 -0.09965 4.29400 R7 2.05130 0.00007 0.00000 0.00043 0.00043 2.05173 R8 2.05389 -0.00014 0.00000 -0.00056 -0.00056 2.05333 R9 2.62507 -0.00123 0.00000 0.00202 0.00202 2.62709 R10 2.05389 -0.00014 0.00000 -0.00056 -0.00056 2.05333 R11 2.05130 0.00007 0.00000 0.00043 0.00043 2.05173 R12 2.62507 -0.00123 0.00000 0.00202 0.00202 2.62709 R13 2.06452 -0.00173 0.00000 -0.00054 -0.00054 2.06398 R14 2.05389 -0.00014 0.00000 -0.00056 -0.00056 2.05333 R15 2.05130 0.00007 0.00000 0.00043 0.00043 2.05173 R16 4.39365 0.00215 0.00000 -0.09965 -0.09965 4.29400 A1 2.11501 -0.00061 0.00000 -0.00441 -0.00515 2.10987 A2 2.08740 -0.00006 0.00000 -0.00245 -0.00224 2.08515 A3 2.01901 0.00010 0.00000 -0.00469 -0.00467 2.01434 A4 2.12115 0.00314 0.00000 -0.00110 -0.00130 2.11984 A5 2.05306 -0.00169 0.00000 -0.00194 -0.00192 2.05115 A6 2.05306 -0.00169 0.00000 -0.00194 -0.00192 2.05115 A7 1.71647 0.00198 0.00000 0.03792 0.03744 1.75391 A8 2.11501 -0.00061 0.00000 -0.00441 -0.00515 2.10987 A9 2.08740 -0.00006 0.00000 -0.00245 -0.00224 2.08515 A10 1.70667 0.00215 0.00000 0.01794 0.01805 1.72472 A11 1.61472 -0.00272 0.00000 -0.02706 -0.02687 1.58786 A12 2.01901 0.00010 0.00000 -0.00469 -0.00467 2.01434 A13 1.71647 0.00198 0.00000 0.03792 0.03744 1.75391 A14 1.61472 -0.00272 0.00000 -0.02706 -0.02687 1.58786 A15 1.70667 0.00215 0.00000 0.01794 0.01805 1.72472 A16 2.08740 -0.00006 0.00000 -0.00245 -0.00224 2.08515 A17 2.11501 -0.00061 0.00000 -0.00441 -0.00515 2.10987 A18 2.01901 0.00010 0.00000 -0.00469 -0.00467 2.01434 A19 2.12115 0.00314 0.00000 -0.00110 -0.00130 2.11984 A20 2.05306 -0.00169 0.00000 -0.00194 -0.00192 2.05115 A21 2.05306 -0.00169 0.00000 -0.00194 -0.00192 2.05115 A22 2.08740 -0.00006 0.00000 -0.00245 -0.00224 2.08515 A23 2.11501 -0.00061 0.00000 -0.00441 -0.00515 2.10987 A24 2.01901 0.00010 0.00000 -0.00469 -0.00467 2.01434 A25 1.71647 0.00198 0.00000 0.03792 0.03744 1.75391 A26 1.70667 0.00215 0.00000 0.01794 0.01805 1.72472 A27 1.61472 -0.00272 0.00000 -0.02706 -0.02687 1.58786 A28 1.71647 0.00198 0.00000 0.03792 0.03744 1.75391 A29 1.61472 -0.00272 0.00000 -0.02706 -0.02687 1.58786 A30 1.70667 0.00215 0.00000 0.01794 0.01805 1.72472 D1 3.12780 -0.00103 0.00000 -0.02593 -0.02613 3.10168 D2 0.34762 0.00011 0.00000 -0.01002 -0.01012 0.33750 D3 -0.40004 -0.00273 0.00000 -0.06160 -0.06158 -0.46162 D4 3.10297 -0.00159 0.00000 -0.04569 -0.04558 3.05739 D5 -1.30555 0.00475 0.00000 0.07137 0.07147 -1.23408 D6 -3.12780 0.00103 0.00000 0.02593 0.02613 -3.10168 D7 0.40004 0.00273 0.00000 0.06160 0.06158 0.46162 D8 1.47463 0.00361 0.00000 0.05546 0.05547 1.53010 D9 -0.34762 -0.00011 0.00000 0.01002 0.01012 -0.33750 D10 -3.10297 0.00159 0.00000 0.04569 0.04558 -3.05739 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10151 -0.00032 0.00000 -0.00261 -0.00298 2.09853 D13 -2.15103 -0.00044 0.00000 -0.00999 -0.01059 -2.16162 D14 2.15103 0.00044 0.00000 0.00999 0.01059 2.16162 D15 -2.03065 0.00012 0.00000 0.00739 0.00761 -2.02304 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10151 0.00032 0.00000 0.00261 0.00298 -2.09853 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03065 -0.00012 0.00000 -0.00739 -0.00761 2.02304 D20 1.30555 -0.00475 0.00000 -0.07137 -0.07147 1.23408 D21 -1.47463 -0.00361 0.00000 -0.05546 -0.05547 -1.53010 D22 -0.40004 -0.00273 0.00000 -0.06160 -0.06158 -0.46162 D23 3.10297 -0.00159 0.00000 -0.04569 -0.04558 3.05739 D24 3.12780 -0.00103 0.00000 -0.02593 -0.02613 3.10168 D25 0.34762 0.00011 0.00000 -0.01002 -0.01012 0.33750 D26 0.40004 0.00273 0.00000 0.06160 0.06158 0.46162 D27 -3.12780 0.00103 0.00000 0.02593 0.02613 -3.10168 D28 -3.10297 0.00159 0.00000 0.04569 0.04558 -3.05739 D29 -0.34762 -0.00011 0.00000 0.01002 0.01012 -0.33750 D30 1.30555 -0.00475 0.00000 -0.07137 -0.07147 1.23408 D31 -1.47463 -0.00361 0.00000 -0.05546 -0.05547 -1.53010 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.10151 0.00032 0.00000 0.00261 0.00298 -2.09853 D34 2.15103 0.00044 0.00000 0.00999 0.01059 2.16162 D35 -2.15103 -0.00044 0.00000 -0.00999 -0.01059 -2.16162 D36 2.03065 -0.00012 0.00000 -0.00739 -0.00761 2.02304 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.10151 -0.00032 0.00000 -0.00261 -0.00298 2.09853 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03065 0.00012 0.00000 0.00739 0.00761 -2.02304 D41 -1.30555 0.00475 0.00000 0.07137 0.07147 -1.23408 D42 1.47463 0.00361 0.00000 0.05546 0.05547 1.53010 Item Value Threshold Converged? Maximum Force 0.004750 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.134444 0.001800 NO RMS Displacement 0.038511 0.001200 NO Predicted change in Energy=-2.896681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611584 -0.280398 1.054967 2 6 0 2.017787 -0.598139 -0.161213 3 6 0 0.950821 0.138939 -0.662158 4 6 0 -0.694001 -0.483834 0.776589 5 6 0 0.006489 -1.359669 1.598096 6 6 0 0.966762 -0.903171 2.493714 7 1 0 3.420213 -0.884428 1.455058 8 1 0 2.148514 -1.615624 -0.536127 9 1 0 0.060272 -2.406287 1.290485 10 1 0 0.897316 0.109329 2.881867 11 1 0 1.534400 -1.598446 3.104603 12 1 0 2.568975 0.742263 1.419645 13 1 0 0.470228 -0.139568 -1.595041 14 1 0 0.836731 1.179649 -0.371387 15 1 0 -0.834929 0.546715 1.090834 16 1 0 -1.415584 -0.853586 0.054503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390197 0.000000 3 C 2.425386 1.390197 0.000000 4 C 3.323518 2.871643 2.272284 0.000000 5 C 2.871643 2.778564 2.871643 1.390197 0.000000 6 C 2.272284 2.871643 3.323518 2.425386 1.390197 7 H 1.085728 2.158956 3.409954 4.188980 3.449613 8 H 2.128108 1.092211 2.128108 3.329274 3.034582 9 H 3.329274 3.034582 3.329274 2.128108 1.092211 10 H 2.535383 3.319081 3.544552 2.704871 2.144667 11 H 2.664316 3.449613 4.188980 3.409954 2.158956 12 H 1.086573 2.144667 2.704871 3.544552 3.319081 13 H 3.409954 2.158956 1.085728 2.664316 3.449613 14 H 2.704871 2.144667 1.086573 2.535383 3.319081 15 H 3.544552 3.319081 2.535383 1.086573 2.144667 16 H 4.188980 3.449613 2.664316 1.085728 2.158956 6 7 8 9 10 6 C 0.000000 7 H 2.664316 0.000000 8 H 3.329274 2.473193 0.000000 9 H 2.128108 3.692200 2.884859 0.000000 10 H 1.086573 3.064041 4.027858 3.092162 0.000000 11 H 1.085728 2.605208 3.692200 2.473193 1.836297 12 H 2.535383 1.836297 3.092162 4.027858 2.309360 13 H 4.188980 4.308171 2.473193 3.692200 4.504116 14 H 3.544552 3.777658 3.092162 4.027858 3.425335 15 H 2.704871 4.504116 4.027858 3.092162 2.529777 16 H 3.409954 5.034624 3.692200 2.473193 3.777658 11 12 13 14 15 11 H 0.000000 12 H 3.064041 0.000000 13 H 5.034624 3.777658 0.000000 14 H 4.504116 2.529777 1.836297 0.000000 15 H 3.777658 3.425335 3.064041 2.309360 0.000000 16 H 4.308171 4.504116 2.605208 3.064041 1.836297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212693 1.136142 0.189814 2 6 0 0.000000 1.389282 -0.441014 3 6 0 -1.212693 1.136142 0.189814 4 6 0 -1.212693 -1.136142 0.189814 5 6 0 0.000000 -1.389282 -0.441014 6 6 0 1.212693 -1.136142 0.189814 7 1 0 2.154085 1.302604 -0.324849 8 1 0 0.000000 1.442430 -1.531931 9 1 0 0.000000 -1.442430 -1.531931 10 1 0 1.264889 -1.154680 1.274974 11 1 0 2.154085 -1.302604 -0.324849 12 1 0 1.264889 1.154680 1.274974 13 1 0 -2.154085 1.302604 -0.324849 14 1 0 -1.264889 1.154680 1.274974 15 1 0 -1.264889 -1.154680 1.274974 16 1 0 -2.154085 -1.302604 -0.324849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4391845 3.5393094 2.2926330 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0885470523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.540753550 A.U. after 13 cycles Convg = 0.6800D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002505314 -0.003985215 0.001687187 2 6 0.001856206 0.005448594 -0.000464685 3 6 -0.002735422 -0.003927113 0.001449270 4 6 0.003017873 -0.001748766 -0.003583210 5 6 -0.002676879 0.003732249 0.003500462 6 6 0.003247981 -0.001806867 -0.003345293 7 1 0.000738184 0.000267427 -0.000666232 8 1 0.002490791 0.002351600 -0.001834754 9 1 -0.002734362 0.000373220 0.002735754 10 1 -0.000943189 -0.000561950 0.001131760 11 1 -0.000752218 -0.000296877 0.000637441 12 1 0.001305640 0.000289515 -0.000835320 13 1 0.000755235 0.000263122 -0.000648602 14 1 0.000959735 0.000376855 -0.001192964 15 1 -0.001289094 -0.000474610 0.000774116 16 1 -0.000735166 -0.000301183 0.000655071 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448594 RMS 0.002097145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002830056 RMS 0.001245506 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.04094 0.01257 0.01503 0.01999 0.02630 Eigenvalues --- 0.03948 0.00579 0.05110 0.05432 0.06045 Eigenvalues --- 0.06251 0.06267 0.06660 0.06735 0.07013 Eigenvalues --- 0.07972 0.08113 0.08133 0.08182 0.08652 Eigenvalues --- 0.09333 0.09361 0.14482 0.14917 0.14924 Eigenvalues --- 0.15140 0.18790 0.31548 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38727 0.39149 0.40600 Eigenvalues --- 0.42367 0.486001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00044 0.00000 0.00000 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.39288 0.00000 0.00000 -0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00044 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.39288 0.03877 -0.05561 -0.04329 0.00000 A5 A6 A7 A8 A9 1 0.01397 -0.01397 -0.07601 -0.03877 0.05561 A10 A11 A12 A13 A14 1 -0.10979 0.04900 0.04329 -0.07601 0.04900 A15 A16 A17 A18 A19 1 -0.10979 0.05561 -0.03877 0.04329 0.00000 A20 A21 A22 A23 A24 1 -0.01397 0.01397 -0.05561 0.03877 -0.04329 A25 A26 A27 A28 A29 1 0.07601 0.10979 -0.04900 0.07601 -0.04900 A30 D1 D2 D3 D4 1 0.10979 0.24112 0.24401 0.06715 0.07004 D5 D6 D7 D8 D9 1 0.04021 0.24112 0.06715 0.04310 0.24401 D10 D11 D12 D13 D14 1 0.07004 0.00000 0.05828 0.10078 -0.10078 D15 D16 D17 D18 D19 1 -0.04250 0.00000 -0.05828 0.00000 0.04250 D20 D21 D22 D23 D24 1 -0.04021 -0.04310 -0.06715 -0.07004 -0.24112 D25 D26 D27 D28 D29 1 -0.24401 -0.06715 -0.24112 -0.07004 -0.24401 D30 D31 D32 D33 D34 1 0.04021 0.04310 0.00000 0.05828 0.10078 D35 D36 D37 D38 D39 1 -0.10078 -0.04250 0.00000 -0.05828 0.00000 D40 D41 D42 1 0.04250 -0.04021 -0.04310 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8519 Tangent TS vect // Eig F Eigenval 1 R1 0.05356 0.00044 0.00000 0.04094 2 R2 0.00409 0.00000 -0.00680 0.01257 3 R3 0.00301 0.00000 0.00000 0.01503 4 R4 -0.05356 -0.00044 0.00000 0.01999 5 R5 0.00000 0.00000 0.00162 0.02630 6 R6 0.58143 0.39288 0.00000 0.03948 7 R7 -0.00409 0.00000 0.00000 0.00579 8 R8 -0.00301 0.00000 0.00000 0.05110 9 R9 -0.05356 -0.00044 0.00000 0.05432 10 R10 -0.00301 0.00000 0.00000 0.06045 11 R11 -0.00409 0.00000 0.00000 0.06251 12 R12 0.05356 0.00044 -0.00026 0.06267 13 R13 0.00000 0.00000 0.00000 0.06660 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00409 0.00000 -0.00034 0.07013 16 R16 -0.58143 -0.39288 0.00000 0.07972 17 A1 -0.03594 0.03877 0.00000 0.08113 18 A2 -0.00922 -0.05561 -0.00002 0.08133 19 A3 -0.01729 -0.04329 0.00000 0.08182 20 A4 0.00000 0.00000 0.00000 0.08652 21 A5 -0.00767 0.01397 0.00000 0.09333 22 A6 0.00767 -0.01397 0.00121 0.09361 23 A7 -0.10877 -0.07601 -0.00276 0.14482 24 A8 0.03594 -0.03877 0.00000 0.14917 25 A9 0.00922 0.05561 0.00000 0.14924 26 A10 -0.04081 -0.10979 0.00000 0.15140 27 A11 -0.00081 0.04900 0.00000 0.18790 28 A12 0.01729 0.04329 0.00370 0.31548 29 A13 -0.10877 -0.07601 -0.00006 0.34436 30 A14 -0.00081 0.04900 0.00000 0.34437 31 A15 -0.04081 -0.10979 0.00000 0.34437 32 A16 0.00922 0.05561 0.00000 0.34437 33 A17 0.03594 -0.03877 0.00000 0.34441 34 A18 0.01729 0.04329 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00767 -0.01397 0.00022 0.34442 37 A21 -0.00767 0.01397 0.00000 0.34598 38 A22 -0.00922 -0.05561 0.00000 0.38727 39 A23 -0.03594 0.03877 -0.00449 0.39149 40 A24 -0.01729 -0.04329 0.00000 0.40600 41 A25 0.10877 0.07601 0.00000 0.42367 42 A26 0.04081 0.10979 -0.00667 0.48600 43 A27 0.00081 -0.04900 0.000001000.00000 44 A28 0.10877 0.07601 0.000001000.00000 45 A29 0.00081 -0.04900 0.000001000.00000 46 A30 0.04081 0.10979 0.000001000.00000 47 D1 0.16818 0.24112 0.000001000.00000 48 D2 0.16659 0.24401 0.000001000.00000 49 D3 -0.00551 0.06715 0.000001000.00000 50 D4 -0.00710 0.07004 0.000001000.00000 51 D5 0.05754 0.04021 0.000001000.00000 52 D6 0.16818 0.24112 0.000001000.00000 53 D7 -0.00551 0.06715 0.000001000.00000 54 D8 0.05596 0.04310 0.000001000.00000 55 D9 0.16659 0.24401 0.000001000.00000 56 D10 -0.00710 0.07004 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00462 0.05828 0.000001000.00000 59 D13 0.00896 0.10078 0.000001000.00000 60 D14 -0.00896 -0.10078 0.000001000.00000 61 D15 -0.01358 -0.04250 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00462 -0.05828 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01358 0.04250 0.000001000.00000 66 D20 -0.05754 -0.04021 0.000001000.00000 67 D21 -0.05596 -0.04310 0.000001000.00000 68 D22 0.00551 -0.06715 0.000001000.00000 69 D23 0.00710 -0.07004 0.000001000.00000 70 D24 -0.16818 -0.24112 0.000001000.00000 71 D25 -0.16659 -0.24401 0.000001000.00000 72 D26 0.00551 -0.06715 0.000001000.00000 73 D27 -0.16818 -0.24112 0.000001000.00000 74 D28 0.00710 -0.07004 0.000001000.00000 75 D29 -0.16659 -0.24401 0.000001000.00000 76 D30 0.05754 0.04021 0.000001000.00000 77 D31 0.05596 0.04310 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00462 0.05828 0.000001000.00000 80 D34 0.00896 0.10078 0.000001000.00000 81 D35 -0.00896 -0.10078 0.000001000.00000 82 D36 -0.01358 -0.04250 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00462 -0.05828 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01358 0.04250 0.000001000.00000 87 D41 -0.05754 -0.04021 0.000001000.00000 88 D42 -0.05596 -0.04310 0.000001000.00000 RFO step: Lambda0=4.094461743D-02 Lambda=-3.26005744D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03237989 RMS(Int)= 0.00087470 Iteration 2 RMS(Cart)= 0.00114549 RMS(Int)= 0.00029131 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00029131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62709 -0.00046 0.00000 0.00317 0.00317 2.63026 R2 2.05173 0.00016 0.00000 0.00089 0.00089 2.05262 R3 2.05333 -0.00006 0.00000 -0.00036 -0.00036 2.05297 R4 2.62709 -0.00046 0.00000 0.00317 0.00317 2.63026 R5 2.06398 -0.00126 0.00000 -0.00033 -0.00033 2.06365 R6 4.29400 0.00198 0.00000 -0.09246 -0.09246 4.20153 R7 2.05173 0.00016 0.00000 0.00089 0.00089 2.05262 R8 2.05333 -0.00006 0.00000 -0.00036 -0.00036 2.05297 R9 2.62709 -0.00046 0.00000 0.00317 0.00317 2.63026 R10 2.05333 -0.00006 0.00000 -0.00036 -0.00036 2.05297 R11 2.05173 0.00016 0.00000 0.00089 0.00089 2.05262 R12 2.62709 -0.00046 0.00000 0.00317 0.00317 2.63026 R13 2.06398 -0.00126 0.00000 -0.00033 -0.00033 2.06365 R14 2.05333 -0.00006 0.00000 -0.00036 -0.00036 2.05297 R15 2.05173 0.00016 0.00000 0.00089 0.00089 2.05262 R16 4.29400 0.00198 0.00000 -0.09246 -0.09246 4.20153 A1 2.10987 -0.00051 0.00000 -0.00685 -0.00773 2.10213 A2 2.08515 -0.00018 0.00000 -0.00522 -0.00538 2.07977 A3 2.01434 -0.00002 0.00000 -0.00760 -0.00780 2.00653 A4 2.11984 0.00253 0.00000 0.00099 0.00075 2.12060 A5 2.05115 -0.00130 0.00000 -0.00198 -0.00191 2.04924 A6 2.05115 -0.00130 0.00000 -0.00198 -0.00191 2.04924 A7 1.75391 0.00092 0.00000 0.03272 0.03220 1.78611 A8 2.10987 -0.00051 0.00000 -0.00685 -0.00773 2.10213 A9 2.08515 -0.00018 0.00000 -0.00522 -0.00538 2.07977 A10 1.72472 0.00180 0.00000 0.02403 0.02422 1.74894 A11 1.58786 -0.00103 0.00000 -0.01019 -0.00995 1.57791 A12 2.01434 -0.00002 0.00000 -0.00760 -0.00780 2.00653 A13 1.75391 0.00092 0.00000 0.03272 0.03220 1.78611 A14 1.58786 -0.00103 0.00000 -0.01019 -0.00995 1.57791 A15 1.72472 0.00180 0.00000 0.02403 0.02422 1.74894 A16 2.08515 -0.00018 0.00000 -0.00522 -0.00538 2.07977 A17 2.10987 -0.00051 0.00000 -0.00685 -0.00773 2.10213 A18 2.01434 -0.00002 0.00000 -0.00760 -0.00780 2.00653 A19 2.11984 0.00253 0.00000 0.00099 0.00075 2.12060 A20 2.05115 -0.00130 0.00000 -0.00198 -0.00191 2.04924 A21 2.05115 -0.00130 0.00000 -0.00198 -0.00191 2.04924 A22 2.08515 -0.00018 0.00000 -0.00522 -0.00538 2.07977 A23 2.10987 -0.00051 0.00000 -0.00685 -0.00773 2.10213 A24 2.01434 -0.00002 0.00000 -0.00760 -0.00780 2.00653 A25 1.75391 0.00092 0.00000 0.03272 0.03220 1.78611 A26 1.72472 0.00180 0.00000 0.02403 0.02422 1.74894 A27 1.58786 -0.00103 0.00000 -0.01019 -0.00995 1.57791 A28 1.75391 0.00092 0.00000 0.03272 0.03220 1.78611 A29 1.58786 -0.00103 0.00000 -0.01019 -0.00995 1.57791 A30 1.72472 0.00180 0.00000 0.02403 0.02422 1.74894 D1 3.10168 -0.00019 0.00000 -0.01520 -0.01550 3.08617 D2 0.33750 0.00031 0.00000 -0.00592 -0.00611 0.33139 D3 -0.46162 -0.00212 0.00000 -0.07043 -0.07034 -0.53195 D4 3.05739 -0.00161 0.00000 -0.06115 -0.06094 2.99645 D5 -1.23408 0.00283 0.00000 0.06438 0.06449 -1.16959 D6 -3.10168 0.00019 0.00000 0.01520 0.01550 -3.08617 D7 0.46162 0.00212 0.00000 0.07043 0.07034 0.53195 D8 1.53010 0.00233 0.00000 0.05509 0.05510 1.58519 D9 -0.33750 -0.00031 0.00000 0.00592 0.00611 -0.33139 D10 -3.05739 0.00161 0.00000 0.06115 0.06094 -2.99645 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09853 -0.00030 0.00000 -0.00346 -0.00371 2.09482 D13 -2.16162 -0.00033 0.00000 -0.01076 -0.01128 -2.17290 D14 2.16162 0.00033 0.00000 0.01076 0.01128 2.17290 D15 -2.02304 0.00004 0.00000 0.00730 0.00758 -2.01546 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09853 0.00030 0.00000 0.00346 0.00371 -2.09482 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02304 -0.00004 0.00000 -0.00730 -0.00758 2.01546 D20 1.23408 -0.00283 0.00000 -0.06438 -0.06449 1.16959 D21 -1.53010 -0.00233 0.00000 -0.05509 -0.05510 -1.58519 D22 -0.46162 -0.00212 0.00000 -0.07043 -0.07034 -0.53195 D23 3.05739 -0.00161 0.00000 -0.06115 -0.06094 2.99645 D24 3.10168 -0.00019 0.00000 -0.01520 -0.01550 3.08617 D25 0.33750 0.00031 0.00000 -0.00592 -0.00611 0.33139 D26 0.46162 0.00212 0.00000 0.07043 0.07034 0.53195 D27 -3.10168 0.00019 0.00000 0.01520 0.01550 -3.08617 D28 -3.05739 0.00161 0.00000 0.06115 0.06094 -2.99645 D29 -0.33750 -0.00031 0.00000 0.00592 0.00611 -0.33139 D30 1.23408 -0.00283 0.00000 -0.06438 -0.06449 1.16959 D31 -1.53010 -0.00233 0.00000 -0.05509 -0.05510 -1.58519 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09853 0.00030 0.00000 0.00346 0.00371 -2.09482 D34 2.16162 0.00033 0.00000 0.01076 0.01128 2.17290 D35 -2.16162 -0.00033 0.00000 -0.01076 -0.01128 -2.17290 D36 2.02304 -0.00004 0.00000 -0.00730 -0.00758 2.01546 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09853 -0.00030 0.00000 -0.00346 -0.00371 2.09482 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02304 0.00004 0.00000 0.00730 0.00758 -2.01546 D41 -1.23408 0.00283 0.00000 0.06438 0.06449 -1.16959 D42 1.53010 0.00233 0.00000 0.05509 0.05510 1.58519 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.123033 0.001800 NO RMS Displacement 0.032262 0.001200 NO Predicted change in Energy=-1.619913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595509 -0.292499 1.069989 2 6 0 2.030930 -0.579652 -0.169409 3 6 0 0.932390 0.127432 -0.649572 4 6 0 -0.677014 -0.481930 0.758195 5 6 0 -0.008990 -1.352019 1.614935 6 6 0 0.986104 -0.901862 2.477756 7 1 0 3.419986 -0.888506 1.450574 8 1 0 2.210335 -1.573219 -0.585563 9 1 0 -0.004834 -2.411940 1.352074 10 1 0 0.931518 0.111271 2.866099 11 1 0 1.531919 -1.603377 3.102090 12 1 0 2.552111 0.724870 1.448546 13 1 0 0.473597 -0.144553 -1.595808 14 1 0 0.803541 1.166377 -0.359366 15 1 0 -0.817052 0.552779 1.058187 16 1 0 -1.414470 -0.859425 0.055708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391875 0.000000 3 C 2.428826 1.391875 0.000000 4 C 3.292796 2.864081 2.223356 0.000000 5 C 2.864081 2.818104 2.864081 1.391875 0.000000 6 C 2.223356 2.864081 3.292796 2.428826 1.391875 7 H 1.086200 2.156203 3.410407 4.174937 3.464063 8 H 2.128252 1.092037 2.128252 3.366509 3.133133 9 H 3.366509 3.133133 3.366509 2.128252 1.092037 10 H 2.481512 3.301574 3.515708 2.717081 2.142705 11 H 2.641791 3.464063 4.174937 3.410407 2.156203 12 H 1.086383 2.142705 2.717081 3.515708 3.301574 13 H 3.410407 2.156203 1.086200 2.641791 3.464063 14 H 2.717081 2.142705 1.086383 2.481512 3.301574 15 H 3.515708 3.301574 2.481512 1.086383 2.142705 16 H 4.174937 3.464063 2.641791 1.086200 2.156203 6 7 8 9 10 6 C 0.000000 7 H 2.641791 0.000000 8 H 3.366509 2.465348 0.000000 9 H 2.128252 3.749659 3.060206 0.000000 10 H 1.086383 3.032447 4.048067 3.087980 0.000000 11 H 1.086200 2.608322 3.749659 2.465348 1.831991 12 H 2.481512 1.831991 3.087980 4.048067 2.238812 13 H 4.174937 4.302920 2.465348 3.749659 4.492633 14 H 3.515708 3.787375 3.087980 4.048067 3.396064 15 H 2.717081 4.492633 4.048067 3.087980 2.553620 16 H 3.410407 5.031745 3.749659 2.465348 3.787375 11 12 13 14 15 11 H 0.000000 12 H 3.032447 0.000000 13 H 5.031745 3.787375 0.000000 14 H 4.492633 2.553620 1.831991 0.000000 15 H 3.787375 3.396064 3.032447 2.238812 0.000000 16 H 4.302920 4.492633 2.608322 3.032447 1.831991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214413 1.111678 0.183764 2 6 0 0.000000 1.409052 -0.427860 3 6 0 -1.214413 1.111678 0.183764 4 6 0 -1.214413 -1.111678 0.183764 5 6 0 0.000000 -1.409052 -0.427860 6 6 0 1.214413 -1.111678 0.183764 7 1 0 2.151460 1.304161 -0.330750 8 1 0 0.000000 1.530103 -1.513167 9 1 0 0.000000 -1.530103 -1.513167 10 1 0 1.276810 -1.119406 1.268327 11 1 0 2.151460 -1.304161 -0.330750 12 1 0 1.276810 1.119406 1.268327 13 1 0 -2.151460 1.304161 -0.330750 14 1 0 -1.276810 1.119406 1.268327 15 1 0 -1.276810 -1.119406 1.268327 16 1 0 -2.151460 -1.304161 -0.330750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498677 3.5805289 2.3011572 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5293102422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542421295 A.U. after 11 cycles Convg = 0.5760D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001118703 -0.002398543 0.000829550 2 6 0.000680399 0.002722130 0.000006701 3 6 -0.001441871 -0.002316944 0.000495414 4 6 0.001442594 -0.001224811 -0.002027664 5 6 -0.001106579 0.002045533 0.001569794 6 6 0.001765762 -0.001306410 -0.001693528 7 1 0.000675415 0.000255119 -0.000570271 8 1 0.001299683 0.001610590 -0.000863703 9 1 -0.001493101 0.000553169 0.001579181 10 1 -0.000856548 -0.000341990 0.001050365 11 1 -0.000656360 -0.000249126 0.000594649 12 1 0.001139598 0.000413803 -0.000695689 13 1 0.000655372 0.000260179 -0.000590995 14 1 0.000843445 0.000488580 -0.001001893 15 1 -0.001152701 -0.000267213 0.000744161 16 1 -0.000676403 -0.000244065 0.000573926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722130 RMS 0.001188280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001888023 RMS 0.000763309 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.04023 0.01189 0.01441 0.01998 0.02627 Eigenvalues --- 0.04006 0.00577 0.05158 0.05387 0.06239 Eigenvalues --- 0.06270 0.06340 0.06547 0.06656 0.06954 Eigenvalues --- 0.07881 0.08167 0.08169 0.08268 0.08682 Eigenvalues --- 0.09475 0.09636 0.14588 0.14873 0.14892 Eigenvalues --- 0.15614 0.19058 0.31415 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38728 0.39053 0.40640 Eigenvalues --- 0.42274 0.484541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00033 0.00000 0.00000 -0.00033 0.00000 R6 R7 R8 R9 R10 1 0.35666 0.00000 0.00000 -0.00033 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00033 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.35666 0.04836 -0.06338 -0.04648 0.00000 A5 A6 A7 A8 A9 1 0.01425 -0.01425 -0.06938 -0.04836 0.06338 A10 A11 A12 A13 A14 1 -0.10903 0.05945 0.04648 -0.06938 0.05945 A15 A16 A17 A18 A19 1 -0.10903 0.06338 -0.04836 0.04648 0.00000 A20 A21 A22 A23 A24 1 -0.01425 0.01425 -0.06338 0.04836 -0.04648 A25 A26 A27 A28 A29 1 0.06938 0.10903 -0.05945 0.06938 -0.05945 A30 D1 D2 D3 D4 1 0.10903 0.24148 0.24449 0.08364 0.08665 D5 D6 D7 D8 D9 1 0.03577 0.24148 0.08364 0.03878 0.24449 D10 D11 D12 D13 D14 1 0.08665 0.00000 0.07136 0.12063 -0.12063 D15 D16 D17 D18 D19 1 -0.04927 0.00000 -0.07136 0.00000 0.04927 D20 D21 D22 D23 D24 1 -0.03577 -0.03878 -0.08364 -0.08665 -0.24148 D25 D26 D27 D28 D29 1 -0.24449 -0.08364 -0.24148 -0.08665 -0.24449 D30 D31 D32 D33 D34 1 0.03577 0.03878 0.00000 0.07136 0.12063 D35 D36 D37 D38 D39 1 -0.12063 -0.04927 0.00000 -0.07136 0.00000 D40 D41 D42 1 0.04927 -0.03577 -0.03878 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8042 Tangent TS vect // Eig F Eigenval 1 R1 0.05327 0.00033 0.00000 0.04023 2 R2 0.00409 0.00000 -0.00351 0.01189 3 R3 0.00301 0.00000 0.00000 0.01441 4 R4 -0.05327 -0.00033 0.00000 0.01998 5 R5 0.00000 0.00000 0.00067 0.02627 6 R6 0.58259 0.35666 0.00000 0.04006 7 R7 -0.00409 0.00000 0.00000 0.00577 8 R8 -0.00301 0.00000 0.00000 0.05158 9 R9 -0.05327 -0.00033 0.00000 0.05387 10 R10 -0.00301 0.00000 0.00088 0.06239 11 R11 -0.00409 0.00000 0.00000 0.06270 12 R12 0.05327 0.00033 0.00000 0.06340 13 R13 0.00000 0.00000 0.00000 0.06547 14 R14 0.00301 0.00000 0.00000 0.06656 15 R15 0.00409 0.00000 0.00057 0.06954 16 R16 -0.58259 -0.35666 0.00000 0.07881 17 A1 -0.04100 0.04836 0.00000 0.08167 18 A2 -0.01117 -0.06338 -0.00052 0.08169 19 A3 -0.01878 -0.04648 0.00000 0.08268 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00701 0.01425 0.00085 0.09475 22 A6 0.00701 -0.01425 0.00000 0.09636 23 A7 -0.10894 -0.06938 -0.00136 0.14588 24 A8 0.04100 -0.04836 0.00000 0.14873 25 A9 0.01117 0.06338 0.00000 0.14892 26 A10 -0.04186 -0.10903 0.00000 0.15614 27 A11 -0.00058 0.05945 0.00000 0.19058 28 A12 0.01878 0.04648 0.00258 0.31415 29 A13 -0.10894 -0.06938 0.00025 0.34436 30 A14 -0.00058 0.05945 0.00000 0.34437 31 A15 -0.04186 -0.10903 0.00000 0.34437 32 A16 0.01117 0.06338 0.00000 0.34437 33 A17 0.04100 -0.04836 0.00000 0.34441 34 A18 0.01878 0.04648 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00701 -0.01425 0.00020 0.34442 37 A21 -0.00701 0.01425 0.00000 0.34598 38 A22 -0.01117 -0.06338 0.00000 0.38728 39 A23 -0.04100 0.04836 -0.00343 0.39053 40 A24 -0.01878 -0.04648 0.00000 0.40640 41 A25 0.10894 0.06938 0.00000 0.42274 42 A26 0.04186 0.10903 -0.00401 0.48454 43 A27 0.00058 -0.05945 0.000001000.00000 44 A28 0.10894 0.06938 0.000001000.00000 45 A29 0.00058 -0.05945 0.000001000.00000 46 A30 0.04186 0.10903 0.000001000.00000 47 D1 0.16657 0.24148 0.000001000.00000 48 D2 0.16509 0.24449 0.000001000.00000 49 D3 -0.00568 0.08364 0.000001000.00000 50 D4 -0.00716 0.08665 0.000001000.00000 51 D5 0.05616 0.03577 0.000001000.00000 52 D6 0.16657 0.24148 0.000001000.00000 53 D7 -0.00568 0.08364 0.000001000.00000 54 D8 0.05468 0.03878 0.000001000.00000 55 D9 0.16509 0.24449 0.000001000.00000 56 D10 -0.00716 0.08665 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00328 0.07136 0.000001000.00000 59 D13 0.01185 0.12063 0.000001000.00000 60 D14 -0.01185 -0.12063 0.000001000.00000 61 D15 -0.01513 -0.04927 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00328 -0.07136 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01513 0.04927 0.000001000.00000 66 D20 -0.05616 -0.03577 0.000001000.00000 67 D21 -0.05468 -0.03878 0.000001000.00000 68 D22 0.00568 -0.08364 0.000001000.00000 69 D23 0.00716 -0.08665 0.000001000.00000 70 D24 -0.16657 -0.24148 0.000001000.00000 71 D25 -0.16509 -0.24449 0.000001000.00000 72 D26 0.00568 -0.08364 0.000001000.00000 73 D27 -0.16657 -0.24148 0.000001000.00000 74 D28 0.00716 -0.08665 0.000001000.00000 75 D29 -0.16509 -0.24449 0.000001000.00000 76 D30 0.05616 0.03577 0.000001000.00000 77 D31 0.05468 0.03878 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00328 0.07136 0.000001000.00000 80 D34 0.01185 0.12063 0.000001000.00000 81 D35 -0.01185 -0.12063 0.000001000.00000 82 D36 -0.01513 -0.04927 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00328 -0.07136 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01513 0.04927 0.000001000.00000 87 D41 -0.05616 -0.03577 0.000001000.00000 88 D42 -0.05468 -0.03878 0.000001000.00000 RFO step: Lambda0=4.023494298D-02 Lambda=-1.08793089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02482609 RMS(Int)= 0.00062162 Iteration 2 RMS(Cart)= 0.00074418 RMS(Int)= 0.00027663 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63026 -0.00006 0.00000 0.00383 0.00383 2.63409 R2 2.05262 0.00017 0.00000 0.00127 0.00127 2.05389 R3 2.05297 0.00010 0.00000 0.00044 0.00044 2.05340 R4 2.63026 -0.00006 0.00000 0.00383 0.00383 2.63409 R5 2.06365 -0.00092 0.00000 -0.00067 -0.00067 2.06298 R6 4.20153 0.00189 0.00000 -0.07191 -0.07191 4.12962 R7 2.05262 0.00017 0.00000 0.00127 0.00127 2.05389 R8 2.05297 0.00010 0.00000 0.00044 0.00044 2.05340 R9 2.63026 -0.00006 0.00000 0.00383 0.00383 2.63409 R10 2.05297 0.00010 0.00000 0.00044 0.00044 2.05340 R11 2.05262 0.00017 0.00000 0.00127 0.00127 2.05389 R12 2.63026 -0.00006 0.00000 0.00383 0.00383 2.63409 R13 2.06365 -0.00092 0.00000 -0.00067 -0.00067 2.06298 R14 2.05297 0.00010 0.00000 0.00044 0.00044 2.05340 R15 2.05262 0.00017 0.00000 0.00127 0.00127 2.05389 R16 4.20153 0.00189 0.00000 -0.07191 -0.07191 4.12962 A1 2.10213 -0.00038 0.00000 -0.00964 -0.01041 2.09172 A2 2.07977 -0.00017 0.00000 -0.00652 -0.00694 2.07283 A3 2.00653 -0.00008 0.00000 -0.00958 -0.01008 1.99646 A4 2.12060 0.00182 0.00000 0.00269 0.00248 2.12308 A5 2.04924 -0.00090 0.00000 -0.00194 -0.00185 2.04739 A6 2.04924 -0.00090 0.00000 -0.00194 -0.00185 2.04739 A7 1.78611 0.00020 0.00000 0.02459 0.02420 1.81030 A8 2.10213 -0.00038 0.00000 -0.00964 -0.01041 2.09172 A9 2.07977 -0.00017 0.00000 -0.00652 -0.00694 2.07283 A10 1.74894 0.00121 0.00000 0.02507 0.02530 1.77425 A11 1.57791 -0.00003 0.00000 0.00549 0.00568 1.58359 A12 2.00653 -0.00008 0.00000 -0.00958 -0.01008 1.99646 A13 1.78611 0.00020 0.00000 0.02459 0.02420 1.81030 A14 1.57791 -0.00003 0.00000 0.00549 0.00568 1.58359 A15 1.74894 0.00121 0.00000 0.02507 0.02530 1.77425 A16 2.07977 -0.00017 0.00000 -0.00652 -0.00694 2.07283 A17 2.10213 -0.00038 0.00000 -0.00964 -0.01041 2.09172 A18 2.00653 -0.00008 0.00000 -0.00958 -0.01008 1.99646 A19 2.12060 0.00182 0.00000 0.00269 0.00248 2.12308 A20 2.04924 -0.00090 0.00000 -0.00194 -0.00185 2.04739 A21 2.04924 -0.00090 0.00000 -0.00194 -0.00185 2.04739 A22 2.07977 -0.00017 0.00000 -0.00652 -0.00694 2.07283 A23 2.10213 -0.00038 0.00000 -0.00964 -0.01041 2.09172 A24 2.00653 -0.00008 0.00000 -0.00958 -0.01008 1.99646 A25 1.78611 0.00020 0.00000 0.02459 0.02420 1.81030 A26 1.74894 0.00121 0.00000 0.02507 0.02530 1.77425 A27 1.57791 -0.00003 0.00000 0.00549 0.00568 1.58359 A28 1.78611 0.00020 0.00000 0.02459 0.02420 1.81030 A29 1.57791 -0.00003 0.00000 0.00549 0.00568 1.58359 A30 1.74894 0.00121 0.00000 0.02507 0.02530 1.77425 D1 3.08617 0.00016 0.00000 -0.00717 -0.00750 3.07867 D2 0.33139 0.00030 0.00000 -0.00329 -0.00352 0.32787 D3 -0.53195 -0.00133 0.00000 -0.07044 -0.07029 -0.60225 D4 2.99645 -0.00119 0.00000 -0.06656 -0.06632 2.93013 D5 -1.16959 0.00131 0.00000 0.05132 0.05141 -1.11818 D6 -3.08617 -0.00016 0.00000 0.00717 0.00750 -3.07867 D7 0.53195 0.00133 0.00000 0.07044 0.07029 0.60225 D8 1.58519 0.00117 0.00000 0.04744 0.04743 1.63263 D9 -0.33139 -0.00030 0.00000 0.00329 0.00352 -0.32787 D10 -2.99645 0.00119 0.00000 0.06656 0.06632 -2.93013 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09482 -0.00016 0.00000 -0.00201 -0.00214 2.09268 D13 -2.17290 -0.00013 0.00000 -0.00833 -0.00863 -2.18153 D14 2.17290 0.00013 0.00000 0.00833 0.00863 2.18153 D15 -2.01546 -0.00003 0.00000 0.00632 0.00649 -2.00898 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09482 0.00016 0.00000 0.00201 0.00214 -2.09268 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01546 0.00003 0.00000 -0.00632 -0.00649 2.00898 D20 1.16959 -0.00131 0.00000 -0.05132 -0.05141 1.11818 D21 -1.58519 -0.00117 0.00000 -0.04744 -0.04743 -1.63263 D22 -0.53195 -0.00133 0.00000 -0.07044 -0.07029 -0.60225 D23 2.99645 -0.00119 0.00000 -0.06656 -0.06632 2.93013 D24 3.08617 0.00016 0.00000 -0.00717 -0.00750 3.07867 D25 0.33139 0.00030 0.00000 -0.00329 -0.00352 0.32787 D26 0.53195 0.00133 0.00000 0.07044 0.07029 0.60225 D27 -3.08617 -0.00016 0.00000 0.00717 0.00750 -3.07867 D28 -2.99645 0.00119 0.00000 0.06656 0.06632 -2.93013 D29 -0.33139 -0.00030 0.00000 0.00329 0.00352 -0.32787 D30 1.16959 -0.00131 0.00000 -0.05132 -0.05141 1.11818 D31 -1.58519 -0.00117 0.00000 -0.04744 -0.04743 -1.63263 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09482 0.00016 0.00000 0.00201 0.00214 -2.09268 D34 2.17290 0.00013 0.00000 0.00833 0.00863 2.18153 D35 -2.17290 -0.00013 0.00000 -0.00833 -0.00863 -2.18153 D36 2.01546 0.00003 0.00000 -0.00632 -0.00649 2.00898 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09482 -0.00016 0.00000 -0.00201 -0.00214 2.09268 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01546 -0.00003 0.00000 0.00632 0.00649 -2.00898 D41 -1.16959 0.00131 0.00000 0.05132 0.05141 -1.11818 D42 1.58519 0.00117 0.00000 0.04744 0.04743 1.63263 Item Value Threshold Converged? Maximum Force 0.001888 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.099449 0.001800 NO RMS Displacement 0.024776 0.001200 NO Predicted change in Energy=-5.812738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.583942 -0.302853 1.082334 2 6 0 2.040157 -0.563468 -0.174381 3 6 0 0.917249 0.117981 -0.640922 4 6 0 -0.664609 -0.480952 0.742750 5 6 0 -0.020411 -1.343653 1.628024 6 6 0 1.002083 -0.901786 2.466006 7 1 0 3.424021 -0.891886 1.440942 8 1 0 2.259401 -1.534055 -0.623454 9 1 0 -0.057460 -2.411279 1.403134 10 1 0 0.950917 0.107155 2.866196 11 1 0 1.524237 -1.611194 3.102708 12 1 0 2.552903 0.713708 1.464919 13 1 0 0.482387 -0.149133 -1.600525 14 1 0 0.785073 1.160079 -0.362907 15 1 0 -0.816913 0.553525 1.038370 16 1 0 -1.417398 -0.868441 0.061241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393899 0.000000 3 C 2.434046 1.393899 0.000000 4 C 3.271104 2.857218 2.185301 0.000000 5 C 2.857218 2.846628 2.857218 1.393899 0.000000 6 C 2.185301 2.857218 3.271104 2.434046 1.393899 7 H 1.086873 2.152256 3.411436 4.168122 3.478967 8 H 2.128591 1.091684 2.128591 3.394904 3.209821 9 H 3.394904 3.209821 3.394904 2.128591 1.091684 10 H 2.452965 3.298679 3.507296 2.732183 2.140418 11 H 2.629950 3.478967 4.168122 3.411436 2.152256 12 H 1.086615 2.140418 2.732183 3.507296 3.298679 13 H 3.411436 2.152256 1.086873 2.629950 3.478967 14 H 2.732183 2.140418 1.086615 2.452965 3.298679 15 H 3.507296 3.298679 2.452965 1.086615 2.140418 16 H 4.168122 3.478967 2.629950 1.086873 2.152256 6 7 8 9 10 6 C 0.000000 7 H 2.629950 0.000000 8 H 3.394904 2.455698 0.000000 9 H 2.128591 3.798776 3.200692 0.000000 10 H 1.086615 3.024182 4.072267 3.082188 0.000000 11 H 1.086873 2.624510 3.798776 2.455698 1.826842 12 H 2.452965 1.826842 3.082188 4.072267 2.213107 13 H 4.168122 4.295977 2.455698 3.798776 4.498533 14 H 3.507296 3.798484 3.082188 4.072267 3.400480 15 H 2.732183 4.498533 4.072267 3.082188 2.581747 16 H 3.411436 5.034230 3.798776 2.455698 3.798484 11 12 13 14 15 11 H 0.000000 12 H 3.024182 0.000000 13 H 5.034230 3.798484 0.000000 14 H 4.498533 2.581747 1.826842 0.000000 15 H 3.798484 3.400480 3.024182 2.213107 0.000000 16 H 4.295977 4.498533 2.624510 3.024182 1.826842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217023 1.092651 0.178143 2 6 0 0.000000 1.423314 -0.415551 3 6 0 -1.217023 1.092651 0.178143 4 6 0 -1.217023 -1.092651 0.178143 5 6 0 0.000000 -1.423314 -0.415551 6 6 0 1.217023 -1.092651 0.178143 7 1 0 2.147988 1.312255 -0.337967 8 1 0 0.000000 1.600346 -1.492785 9 1 0 0.000000 -1.600346 -1.492785 10 1 0 1.290874 -1.106554 1.262156 11 1 0 2.147988 -1.312255 -0.337967 12 1 0 1.290874 1.106554 1.262156 13 1 0 -2.147988 1.312255 -0.337967 14 1 0 -1.290874 1.106554 1.262156 15 1 0 -1.290874 -1.106554 1.262156 16 1 0 -2.147988 -1.312255 -0.337967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4547155 3.6097874 2.3036797 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7593222512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543021974 A.U. after 10 cycles Convg = 0.7462D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436565 -0.000572321 -0.000282100 2 6 -0.000031049 0.000582660 0.000172321 3 6 0.000165182 -0.000503798 -0.000562693 4 6 -0.000323820 -0.000688947 -0.000134956 5 6 -0.000071741 0.000567253 0.000207914 6 6 -0.000052437 -0.000757470 0.000145637 7 1 0.000297560 0.000052104 -0.000245599 8 1 0.000105325 0.000538087 0.000029538 9 1 -0.000191478 0.000425710 0.000289155 10 1 -0.000211063 0.000032448 0.000358640 11 1 -0.000260074 -0.000159031 0.000242170 12 1 0.000325997 0.000235793 -0.000111133 13 1 0.000268987 0.000059318 -0.000275142 14 1 0.000183877 0.000271678 -0.000258077 15 1 -0.000353183 0.000068333 0.000211696 16 1 -0.000288646 -0.000151816 0.000212628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757470 RMS 0.000323953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001210480 RMS 0.000322198 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00576 0.01267 0.01392 0.01995 0.02622 Eigenvalues --- 0.03960 0.04052 0.05189 0.05358 0.06093 Eigenvalues --- 0.06316 0.06435 0.06604 0.06703 0.06965 Eigenvalues --- 0.07805 0.08160 0.08194 0.08326 0.08749 Eigenvalues --- 0.09579 0.09893 0.14709 0.14860 0.14887 Eigenvalues --- 0.15978 0.19277 0.31292 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38731 0.38964 0.40685 Eigenvalues --- 0.42199 0.483241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00290 0.00000 0.00000 -0.00290 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00290 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00290 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01043 0.00908 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00462 -0.00462 -0.00856 0.01043 -0.00908 A10 A11 A12 A13 A14 1 -0.01001 0.01355 0.00122 0.00856 -0.01355 A15 A16 A17 A18 A19 1 0.01001 0.00908 -0.01043 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00462 -0.00462 -0.00908 0.01043 0.00122 A25 A26 A27 A28 A29 1 0.00856 0.01001 -0.01355 -0.00856 0.01355 A30 D1 D2 D3 D4 1 -0.01001 -0.08294 -0.08196 -0.08845 -0.08747 D5 D6 D7 D8 D9 1 -0.09648 -0.08294 -0.08845 -0.09549 -0.08196 D10 D11 D12 D13 D14 1 -0.08747 0.20484 0.21171 0.20840 0.20840 D15 D16 D17 D18 D19 1 0.21527 0.21196 0.21171 0.21858 0.21527 D20 D21 D22 D23 D24 1 -0.09648 -0.09549 -0.08845 -0.08747 -0.08294 D25 D26 D27 D28 D29 1 -0.08196 -0.08845 -0.08294 -0.08747 -0.08196 D30 D31 D32 D33 D34 1 -0.09648 -0.09549 0.20484 0.21171 0.20840 D35 D36 D37 D38 D39 1 0.20840 0.21527 0.21196 0.21171 0.21858 D40 D41 D42 1 0.21527 -0.09648 -0.09549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.00290 0.00000 0.00576 2 R2 0.00409 0.00000 -0.00030 0.01267 3 R3 0.00301 0.00000 0.00000 0.01392 4 R4 -0.05298 -0.00290 0.00000 0.01995 5 R5 0.00000 0.00000 0.00008 0.02622 6 R6 0.58373 0.00000 0.00000 0.03960 7 R7 -0.00409 0.00000 0.00000 0.04052 8 R8 -0.00301 0.00000 0.00000 0.05189 9 R9 -0.05298 0.00290 0.00000 0.05358 10 R10 -0.00301 0.00000 0.00071 0.06093 11 R11 -0.00409 0.00000 0.00000 0.06316 12 R12 0.05298 -0.00290 0.00000 0.06435 13 R13 0.00000 0.00000 0.00000 0.06604 14 R14 0.00301 0.00000 0.00000 0.06703 15 R15 0.00409 0.00000 0.00045 0.06965 16 R16 -0.58373 0.00000 0.00000 0.07805 17 A1 -0.04584 -0.01043 -0.00028 0.08160 18 A2 -0.01406 0.00908 0.00000 0.08194 19 A3 -0.02092 -0.00122 0.00000 0.08326 20 A4 0.00000 0.00000 0.00000 0.08749 21 A5 -0.00639 0.00462 0.00018 0.09579 22 A6 0.00639 -0.00462 0.00000 0.09893 23 A7 -0.10915 -0.00856 -0.00012 0.14709 24 A8 0.04584 0.01043 0.00000 0.14860 25 A9 0.01406 -0.00908 0.00000 0.14887 26 A10 -0.04311 -0.01001 0.00000 0.15978 27 A11 -0.00038 0.01355 0.00000 0.19277 28 A12 0.02092 0.00122 0.00134 0.31292 29 A13 -0.10915 0.00856 0.00000 0.34437 30 A14 -0.00038 -0.01355 0.00000 0.34437 31 A15 -0.04311 0.01001 0.00000 0.34437 32 A16 0.01406 0.00908 0.00038 0.34437 33 A17 0.04584 -0.01043 0.00000 0.34441 34 A18 0.02092 -0.00122 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00639 0.00462 0.00010 0.34442 37 A21 -0.00639 -0.00462 0.00000 0.34598 38 A22 -0.01406 -0.00908 0.00000 0.38731 39 A23 -0.04584 0.01043 -0.00183 0.38964 40 A24 -0.02092 0.00122 0.00000 0.40685 41 A25 0.10915 0.00856 0.00000 0.42199 42 A26 0.04311 0.01001 -0.00170 0.48324 43 A27 0.00038 -0.01355 0.000001000.00000 44 A28 0.10915 -0.00856 0.000001000.00000 45 A29 0.00038 0.01355 0.000001000.00000 46 A30 0.04311 -0.01001 0.000001000.00000 47 D1 0.16472 -0.08294 0.000001000.00000 48 D2 0.16336 -0.08196 0.000001000.00000 49 D3 -0.00561 -0.08845 0.000001000.00000 50 D4 -0.00697 -0.08747 0.000001000.00000 51 D5 0.05481 -0.09648 0.000001000.00000 52 D6 0.16472 -0.08294 0.000001000.00000 53 D7 -0.00561 -0.08845 0.000001000.00000 54 D8 0.05345 -0.09549 0.000001000.00000 55 D9 0.16336 -0.08196 0.000001000.00000 56 D10 -0.00697 -0.08747 0.000001000.00000 57 D11 0.00000 0.20484 0.000001000.00000 58 D12 -0.00241 0.21171 0.000001000.00000 59 D13 0.01421 0.20840 0.000001000.00000 60 D14 -0.01421 0.20840 0.000001000.00000 61 D15 -0.01662 0.21527 0.000001000.00000 62 D16 0.00000 0.21196 0.000001000.00000 63 D17 0.00241 0.21171 0.000001000.00000 64 D18 0.00000 0.21858 0.000001000.00000 65 D19 0.01662 0.21527 0.000001000.00000 66 D20 -0.05481 -0.09648 0.000001000.00000 67 D21 -0.05345 -0.09549 0.000001000.00000 68 D22 0.00561 -0.08845 0.000001000.00000 69 D23 0.00697 -0.08747 0.000001000.00000 70 D24 -0.16472 -0.08294 0.000001000.00000 71 D25 -0.16336 -0.08196 0.000001000.00000 72 D26 0.00561 -0.08845 0.000001000.00000 73 D27 -0.16472 -0.08294 0.000001000.00000 74 D28 0.00697 -0.08747 0.000001000.00000 75 D29 -0.16336 -0.08196 0.000001000.00000 76 D30 0.05481 -0.09648 0.000001000.00000 77 D31 0.05345 -0.09549 0.000001000.00000 78 D32 0.00000 0.20484 0.000001000.00000 79 D33 -0.00241 0.21171 0.000001000.00000 80 D34 0.01421 0.20840 0.000001000.00000 81 D35 -0.01421 0.20840 0.000001000.00000 82 D36 -0.01662 0.21527 0.000001000.00000 83 D37 0.00000 0.21196 0.000001000.00000 84 D38 0.00241 0.21171 0.000001000.00000 85 D39 0.00000 0.21858 0.000001000.00000 86 D40 0.01662 0.21527 0.000001000.00000 87 D41 -0.05481 -0.09648 0.000001000.00000 88 D42 -0.05345 -0.09549 0.000001000.00000 RFO step: Lambda0=5.758383813D-03 Lambda=-4.09269691D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336406 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63409 0.00007 0.00000 0.00085 0.00083 2.63492 R2 2.05389 0.00012 0.00000 0.00042 0.00042 2.05431 R3 2.05340 0.00017 0.00000 0.00057 0.00074 2.05414 R4 2.63409 0.00007 0.00000 0.00085 0.00083 2.63492 R5 2.06298 -0.00047 0.00000 -0.00051 -0.00051 2.06247 R6 4.12962 0.00121 0.00000 -0.00120 -0.00118 4.12845 R7 2.05389 0.00012 0.00000 0.00042 0.00042 2.05431 R8 2.05340 0.00017 0.00000 0.00057 0.00074 2.05414 R9 2.63409 0.00007 0.00000 0.00085 0.00083 2.63492 R10 2.05340 0.00017 0.00000 0.00057 0.00074 2.05414 R11 2.05389 0.00012 0.00000 0.00042 0.00042 2.05431 R12 2.63409 0.00007 0.00000 0.00085 0.00083 2.63492 R13 2.06298 -0.00047 0.00000 -0.00051 -0.00051 2.06247 R14 2.05340 0.00017 0.00000 0.00057 0.00074 2.05414 R15 2.05389 0.00012 0.00000 0.00042 0.00042 2.05431 R16 4.12962 0.00121 0.00000 -0.00120 -0.00118 4.12845 A1 2.09172 -0.00015 0.00000 -0.00228 -0.00229 2.08943 A2 2.07283 0.00000 0.00000 -0.00034 -0.00045 2.07238 A3 1.99646 -0.00004 0.00000 -0.00164 -0.00151 1.99494 A4 2.12308 0.00107 0.00000 0.00265 0.00271 2.12579 A5 2.04739 -0.00052 0.00000 -0.00139 -0.00143 2.04596 A6 2.04739 -0.00052 0.00000 -0.00140 -0.00143 2.04596 A7 1.81030 -0.00018 0.00000 0.00085 0.00085 1.81115 A8 2.09172 -0.00015 0.00000 -0.00227 -0.00229 2.08943 A9 2.07283 0.00000 0.00000 -0.00035 -0.00045 2.07238 A10 1.77425 0.00044 0.00000 0.00337 0.00336 1.77760 A11 1.58359 0.00014 0.00000 0.00423 0.00418 1.58777 A12 1.99646 -0.00004 0.00000 -0.00164 -0.00151 1.99494 A13 1.81030 -0.00018 0.00000 0.00086 0.00085 1.81115 A14 1.58359 0.00014 0.00000 0.00422 0.00418 1.58777 A15 1.77425 0.00044 0.00000 0.00338 0.00336 1.77760 A16 2.07283 0.00000 0.00000 -0.00034 -0.00045 2.07238 A17 2.09172 -0.00015 0.00000 -0.00228 -0.00229 2.08943 A18 1.99646 -0.00004 0.00000 -0.00164 -0.00151 1.99494 A19 2.12308 0.00107 0.00000 0.00265 0.00271 2.12579 A20 2.04739 -0.00052 0.00000 -0.00139 -0.00143 2.04596 A21 2.04739 -0.00052 0.00000 -0.00140 -0.00143 2.04596 A22 2.07283 0.00000 0.00000 -0.00035 -0.00045 2.07238 A23 2.09172 -0.00015 0.00000 -0.00227 -0.00229 2.08943 A24 1.99646 -0.00004 0.00000 -0.00164 -0.00151 1.99494 A25 1.81030 -0.00018 0.00000 0.00086 0.00085 1.81115 A26 1.77425 0.00044 0.00000 0.00338 0.00336 1.77760 A27 1.58359 0.00014 0.00000 0.00422 0.00418 1.58777 A28 1.81030 -0.00018 0.00000 0.00085 0.00085 1.81115 A29 1.58359 0.00014 0.00000 0.00423 0.00418 1.58777 A30 1.77425 0.00044 0.00000 0.00337 0.00336 1.77760 D1 3.07867 0.00011 0.00000 0.00037 0.00033 3.07901 D2 0.32787 0.00013 0.00000 0.00113 0.00111 0.32898 D3 -0.60225 -0.00029 0.00000 -0.00877 -0.00867 -0.61091 D4 2.93013 -0.00027 0.00000 -0.00801 -0.00788 2.92225 D5 -1.11818 0.00023 0.00000 0.00327 0.00334 -1.11484 D6 -3.07867 -0.00011 0.00000 -0.00044 -0.00033 -3.07901 D7 0.60225 0.00029 0.00000 0.00868 0.00867 0.61091 D8 1.63263 0.00021 0.00000 0.00251 0.00256 1.63519 D9 -0.32787 -0.00013 0.00000 -0.00120 -0.00111 -0.32898 D10 -2.93013 0.00027 0.00000 0.00793 0.00788 -2.92225 D11 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D12 2.09268 0.00001 0.00000 0.00109 0.00088 2.09356 D13 -2.18153 0.00005 0.00000 0.00077 0.00070 -2.18083 D14 2.18153 -0.00005 0.00000 -0.00058 -0.00070 2.18083 D15 -2.00898 -0.00004 0.00000 0.00042 0.00018 -2.00879 D16 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D17 -2.09268 -0.00001 0.00000 -0.00090 -0.00088 -2.09356 D18 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D19 2.00898 0.00004 0.00000 -0.00022 -0.00018 2.00879 D20 1.11818 -0.00023 0.00000 -0.00336 -0.00334 1.11484 D21 -1.63263 -0.00021 0.00000 -0.00260 -0.00256 -1.63519 D22 -0.60225 -0.00029 0.00000 -0.00877 -0.00867 -0.61091 D23 2.93013 -0.00027 0.00000 -0.00801 -0.00788 2.92225 D24 3.07867 0.00011 0.00000 0.00037 0.00033 3.07901 D25 0.32787 0.00013 0.00000 0.00113 0.00111 0.32898 D26 0.60225 0.00029 0.00000 0.00868 0.00867 0.61091 D27 -3.07867 -0.00011 0.00000 -0.00044 -0.00033 -3.07901 D28 -2.93013 0.00027 0.00000 0.00793 0.00788 -2.92225 D29 -0.32787 -0.00013 0.00000 -0.00120 -0.00111 -0.32898 D30 1.11818 -0.00023 0.00000 -0.00336 -0.00334 1.11484 D31 -1.63263 -0.00021 0.00000 -0.00260 -0.00256 -1.63519 D32 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D33 -2.09268 -0.00001 0.00000 -0.00090 -0.00088 -2.09356 D34 2.18153 -0.00005 0.00000 -0.00058 -0.00070 2.18083 D35 -2.18153 0.00005 0.00000 0.00077 0.00070 -2.18083 D36 2.00898 0.00004 0.00000 -0.00022 -0.00018 2.00879 D37 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D38 2.09268 0.00001 0.00000 0.00109 0.00088 2.09356 D39 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D40 -2.00898 -0.00004 0.00000 0.00042 0.00018 -2.00879 D41 -1.11818 0.00023 0.00000 0.00327 0.00334 -1.11484 D42 1.63263 0.00021 0.00000 0.00251 0.00256 1.63519 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.011536 0.001800 NO RMS Displacement 0.003350 0.001200 NO Predicted change in Energy=-2.043996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584622 -0.303318 1.083403 2 6 0 2.040652 -0.561148 -0.174293 3 6 0 0.916145 0.117967 -0.641698 4 6 0 -0.665262 -0.480795 0.741580 5 6 0 -0.021275 -1.341847 1.629301 6 6 0 1.003214 -0.902080 2.466680 7 1 0 3.426246 -0.893155 1.437715 8 1 0 2.261633 -1.530405 -0.624722 9 1 0 -0.060178 -2.409504 1.406195 10 1 0 0.950884 0.105174 2.871997 11 1 0 1.521675 -1.614275 3.103667 12 1 0 2.559008 0.714051 1.465351 13 1 0 0.485354 -0.150590 -1.602984 14 1 0 0.785115 1.161952 -0.368743 15 1 0 -0.823008 0.553075 1.037903 16 1 0 -1.419217 -0.871710 0.062968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394338 0.000000 3 C 2.436651 1.394338 0.000000 4 C 3.272627 2.857840 2.184679 0.000000 5 C 2.857840 2.848506 2.857840 1.394338 0.000000 6 C 2.184679 2.857840 3.272627 2.436651 1.394338 7 H 1.087095 2.151434 3.412760 4.170741 3.481872 8 H 2.127853 1.091412 2.127853 3.396348 3.213696 9 H 3.396348 3.213696 3.396348 2.127853 1.091412 10 H 2.456630 3.303250 3.513890 2.737511 2.140854 11 H 2.632476 3.481872 4.170741 3.412760 2.151434 12 H 1.087005 2.140854 2.737511 3.513890 3.303250 13 H 3.412760 2.151434 1.087095 2.632476 3.481872 14 H 2.737511 2.140854 1.087005 2.456630 3.303250 15 H 3.513890 3.303250 2.456630 1.087005 2.140854 16 H 4.170741 3.481872 2.632476 1.087095 2.151434 6 7 8 9 10 6 C 0.000000 7 H 2.632476 0.000000 8 H 3.396348 2.452765 0.000000 9 H 2.127853 3.802033 3.207529 0.000000 10 H 1.087005 3.030056 4.076791 3.081302 0.000000 11 H 1.087095 2.631121 3.802033 2.452765 1.826466 12 H 2.456630 1.826466 3.081302 4.076791 2.221586 13 H 4.170741 4.294892 2.452765 3.802033 4.506394 14 H 3.513890 3.802936 3.081302 4.076791 3.412719 15 H 2.737511 4.506394 4.076791 3.081302 2.590600 16 H 3.412760 5.036755 3.802033 2.452765 3.802936 11 12 13 14 15 11 H 0.000000 12 H 3.030056 0.000000 13 H 5.036755 3.802936 0.000000 14 H 4.506394 2.590600 1.826466 0.000000 15 H 3.802936 3.412719 3.030056 2.221586 0.000000 16 H 4.294892 4.506394 2.631121 3.030056 1.826466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218325 1.092340 0.177585 2 6 0 0.000000 1.424253 -0.413765 3 6 0 -1.218325 1.092340 0.177585 4 6 0 -1.218325 -1.092340 0.177585 5 6 0 0.000000 -1.424253 -0.413765 6 6 0 1.218325 -1.092340 0.177585 7 1 0 2.147446 1.315561 -0.340761 8 1 0 0.000000 1.603765 -1.490313 9 1 0 0.000000 -1.603765 -1.490313 10 1 0 1.295300 -1.110793 1.261704 11 1 0 2.147446 -1.315561 -0.340761 12 1 0 1.295300 1.110793 1.261704 13 1 0 -2.147446 1.315561 -0.340761 14 1 0 -1.295300 1.110793 1.261704 15 1 0 -1.295300 -1.110793 1.261704 16 1 0 -2.147446 -1.315561 -0.340761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495276 3.6079890 2.3003710 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6606243856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543049089 A.U. after 7 cycles Convg = 0.9056D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515875 -0.000159645 -0.000566367 2 6 -0.000199545 0.000472247 0.000308322 3 6 0.000543447 -0.000166607 -0.000537858 4 6 -0.000452987 -0.000543883 0.000333735 5 6 0.000104815 0.000587486 0.000042094 6 6 -0.000480559 -0.000536921 0.000305227 7 1 0.000115586 0.000037306 -0.000157234 8 1 0.000052417 0.000268584 0.000014894 9 1 -0.000095431 0.000212605 0.000144218 10 1 0.000030855 -0.000016591 0.000021091 11 1 -0.000164475 -0.000068733 0.000087739 12 1 0.000024436 -0.000019021 0.000026706 13 1 0.000168479 0.000023951 -0.000102547 14 1 -0.000028875 -0.000005560 -0.000028415 15 1 -0.000022456 -0.000003130 -0.000034030 16 1 -0.000111583 -0.000082088 0.000142426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587486 RMS 0.000269263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000823237 RMS 0.000199165 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00576 0.01389 0.01930 0.01995 0.02629 Eigenvalues --- 0.03961 0.04054 0.05207 0.05354 0.05766 Eigenvalues --- 0.06306 0.06451 0.06625 0.06721 0.06976 Eigenvalues --- 0.07800 0.08186 0.08186 0.08318 0.08744 Eigenvalues --- 0.09578 0.09907 0.14712 0.14863 0.14890 Eigenvalues --- 0.15989 0.19301 0.30355 0.34408 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34442 0.34598 0.38096 0.38731 0.40695 Eigenvalues --- 0.42198 0.471771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00289 0.00000 0.00000 -0.00289 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00289 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00289 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01041 0.00905 -0.00121 0.00000 A5 A6 A7 A8 A9 1 0.00461 -0.00461 -0.00850 0.01041 -0.00905 A10 A11 A12 A13 A14 1 -0.00998 0.01352 0.00121 0.00850 -0.01352 A15 A16 A17 A18 A19 1 0.00998 0.00905 -0.01041 -0.00121 0.00000 A20 A21 A22 A23 A24 1 0.00461 -0.00461 -0.00905 0.01041 0.00121 A25 A26 A27 A28 A29 1 0.00850 0.00998 -0.01352 -0.00850 0.01352 A30 D1 D2 D3 D4 1 -0.00998 -0.08307 -0.08209 -0.08849 -0.08751 D5 D6 D7 D8 D9 1 -0.09649 -0.08307 -0.08849 -0.09551 -0.08209 D10 D11 D12 D13 D14 1 -0.08751 0.20485 0.21169 0.20837 0.20837 D15 D16 D17 D18 D19 1 0.21522 0.21190 0.21169 0.21853 0.21522 D20 D21 D22 D23 D24 1 -0.09649 -0.09551 -0.08849 -0.08751 -0.08307 D25 D26 D27 D28 D29 1 -0.08209 -0.08849 -0.08307 -0.08751 -0.08209 D30 D31 D32 D33 D34 1 -0.09649 -0.09551 0.20485 0.21169 0.20837 D35 D36 D37 D38 D39 1 0.20837 0.21522 0.21190 0.21169 0.21853 D40 D41 D42 1 0.21522 -0.09649 -0.09551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.00289 0.00000 0.00576 2 R2 0.00409 0.00000 0.00000 0.01389 3 R3 0.00301 0.00000 -0.00023 0.01930 4 R4 -0.05294 -0.00289 0.00000 0.01995 5 R5 0.00000 0.00000 0.00006 0.02629 6 R6 0.58394 0.00000 0.00000 0.03961 7 R7 -0.00409 0.00000 0.00000 0.04054 8 R8 -0.00301 0.00000 0.00000 0.05207 9 R9 -0.05294 0.00289 0.00000 0.05354 10 R10 -0.00301 0.00000 0.00028 0.05766 11 R11 -0.00409 0.00000 0.00000 0.06306 12 R12 0.05294 -0.00289 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06625 14 R14 0.00301 0.00000 0.00000 0.06721 15 R15 0.00409 0.00000 0.00010 0.06976 16 R16 -0.58394 0.00000 0.00000 0.07800 17 A1 -0.04633 -0.01041 0.00000 0.08186 18 A2 -0.01461 0.00905 0.00000 0.08186 19 A3 -0.02130 -0.00121 0.00000 0.08318 20 A4 0.00000 0.00000 0.00000 0.08744 21 A5 -0.00629 0.00461 0.00004 0.09578 22 A6 0.00629 -0.00461 0.00000 0.09907 23 A7 -0.10916 -0.00850 -0.00027 0.14712 24 A8 0.04633 0.01041 0.00000 0.14863 25 A9 0.01461 -0.00905 0.00000 0.14890 26 A10 -0.04345 -0.00998 0.00000 0.15989 27 A11 -0.00024 0.01352 0.00000 0.19301 28 A12 0.02130 0.00121 0.00098 0.30355 29 A13 -0.10916 0.00850 0.00000 0.34408 30 A14 -0.00024 -0.01352 0.00000 0.34437 31 A15 -0.04345 0.00998 0.00000 0.34437 32 A16 0.01461 0.00905 0.00000 0.34437 33 A17 0.04633 -0.01041 0.00000 0.34441 34 A18 0.02130 -0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00629 0.00461 0.00003 0.34442 37 A21 -0.00629 -0.00461 0.00000 0.34598 38 A22 -0.01461 -0.00905 -0.00083 0.38096 39 A23 -0.04633 0.01041 0.00000 0.38731 40 A24 -0.02130 0.00121 0.00000 0.40695 41 A25 0.10916 0.00850 0.00000 0.42198 42 A26 0.04345 0.00998 -0.00127 0.47177 43 A27 0.00024 -0.01352 0.000001000.00000 44 A28 0.10916 -0.00850 0.000001000.00000 45 A29 0.00024 0.01352 0.000001000.00000 46 A30 0.04345 -0.00998 0.000001000.00000 47 D1 0.16443 -0.08307 0.000001000.00000 48 D2 0.16310 -0.08209 0.000001000.00000 49 D3 -0.00562 -0.08849 0.000001000.00000 50 D4 -0.00695 -0.08751 0.000001000.00000 51 D5 0.05455 -0.09649 0.000001000.00000 52 D6 0.16443 -0.08307 0.000001000.00000 53 D7 -0.00562 -0.08849 0.000001000.00000 54 D8 0.05322 -0.09551 0.000001000.00000 55 D9 0.16310 -0.08209 0.000001000.00000 56 D10 -0.00695 -0.08751 0.000001000.00000 57 D11 0.00000 0.20485 0.000001000.00000 58 D12 -0.00240 0.21169 0.000001000.00000 59 D13 0.01436 0.20837 0.000001000.00000 60 D14 -0.01436 0.20837 0.000001000.00000 61 D15 -0.01677 0.21522 0.000001000.00000 62 D16 0.00000 0.21190 0.000001000.00000 63 D17 0.00240 0.21169 0.000001000.00000 64 D18 0.00000 0.21853 0.000001000.00000 65 D19 0.01677 0.21522 0.000001000.00000 66 D20 -0.05455 -0.09649 0.000001000.00000 67 D21 -0.05322 -0.09551 0.000001000.00000 68 D22 0.00562 -0.08849 0.000001000.00000 69 D23 0.00695 -0.08751 0.000001000.00000 70 D24 -0.16443 -0.08307 0.000001000.00000 71 D25 -0.16310 -0.08209 0.000001000.00000 72 D26 0.00562 -0.08849 0.000001000.00000 73 D27 -0.16443 -0.08307 0.000001000.00000 74 D28 0.00695 -0.08751 0.000001000.00000 75 D29 -0.16310 -0.08209 0.000001000.00000 76 D30 0.05455 -0.09649 0.000001000.00000 77 D31 0.05322 -0.09551 0.000001000.00000 78 D32 0.00000 0.20485 0.000001000.00000 79 D33 -0.00240 0.21169 0.000001000.00000 80 D34 0.01436 0.20837 0.000001000.00000 81 D35 -0.01436 0.20837 0.000001000.00000 82 D36 -0.01677 0.21522 0.000001000.00000 83 D37 0.00000 0.21190 0.000001000.00000 84 D38 0.00240 0.21169 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.01677 0.21522 0.000001000.00000 87 D41 -0.05455 -0.09649 0.000001000.00000 88 D42 -0.05322 -0.09551 0.000001000.00000 RFO step: Lambda0=5.759801802D-03 Lambda=-1.33005100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247485 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 -0.00020 0.00000 -0.00012 0.00024 2.63515 R2 2.05431 0.00002 0.00000 0.00011 0.00011 2.05442 R3 2.05414 -0.00001 0.00000 0.00009 -0.00281 2.05133 R4 2.63492 -0.00020 0.00000 -0.00008 0.00024 2.63515 R5 2.06247 -0.00023 0.00000 -0.00018 -0.00018 2.06229 R6 4.12845 0.00082 0.00000 0.00136 0.00098 4.12943 R7 2.05431 0.00002 0.00000 0.00011 0.00011 2.05442 R8 2.05414 -0.00001 0.00000 0.00009 -0.00281 2.05133 R9 2.63492 -0.00020 0.00000 -0.00012 0.00024 2.63515 R10 2.05414 -0.00001 0.00000 0.00009 -0.00281 2.05133 R11 2.05431 0.00002 0.00000 0.00011 0.00011 2.05442 R12 2.63492 -0.00020 0.00000 -0.00008 0.00024 2.63515 R13 2.06247 -0.00023 0.00000 -0.00018 -0.00018 2.06229 R14 2.05414 -0.00001 0.00000 0.00009 -0.00281 2.05133 R15 2.05431 0.00002 0.00000 0.00011 0.00011 2.05442 R16 4.12845 0.00082 0.00000 0.00136 0.00098 4.12943 A1 2.08943 -0.00010 0.00000 -0.00146 -0.00139 2.08804 A2 2.07238 0.00005 0.00000 0.00039 0.00212 2.07450 A3 1.99494 0.00000 0.00000 -0.00067 -0.00322 1.99172 A4 2.12579 0.00062 0.00000 0.00191 0.00084 2.12663 A5 2.04596 -0.00030 0.00000 -0.00103 -0.00041 2.04555 A6 2.04596 -0.00030 0.00000 -0.00095 -0.00041 2.04555 A7 1.81115 -0.00008 0.00000 0.00070 0.00067 1.81182 A8 2.08943 -0.00010 0.00000 -0.00163 -0.00139 2.08804 A9 2.07238 0.00005 0.00000 0.00054 0.00212 2.07450 A10 1.77760 0.00027 0.00000 0.00220 0.00255 1.78015 A11 1.58777 -0.00010 0.00000 0.00060 0.00151 1.58929 A12 1.99494 0.00000 0.00000 -0.00069 -0.00322 1.99172 A13 1.81115 -0.00008 0.00000 0.00057 0.00067 1.81182 A14 1.58777 -0.00010 0.00000 0.00082 0.00151 1.58929 A15 1.77760 0.00027 0.00000 0.00203 0.00255 1.78015 A16 2.07238 0.00005 0.00000 0.00039 0.00212 2.07450 A17 2.08943 -0.00010 0.00000 -0.00146 -0.00139 2.08804 A18 1.99494 0.00000 0.00000 -0.00067 -0.00322 1.99172 A19 2.12579 0.00062 0.00000 0.00191 0.00084 2.12663 A20 2.04596 -0.00030 0.00000 -0.00103 -0.00041 2.04555 A21 2.04596 -0.00030 0.00000 -0.00095 -0.00041 2.04555 A22 2.07238 0.00005 0.00000 0.00054 0.00212 2.07450 A23 2.08943 -0.00010 0.00000 -0.00163 -0.00139 2.08804 A24 1.99494 0.00000 0.00000 -0.00069 -0.00322 1.99172 A25 1.81115 -0.00008 0.00000 0.00057 0.00067 1.81182 A26 1.77760 0.00027 0.00000 0.00203 0.00255 1.78015 A27 1.58777 -0.00010 0.00000 0.00082 0.00151 1.58929 A28 1.81115 -0.00008 0.00000 0.00070 0.00067 1.81182 A29 1.58777 -0.00010 0.00000 0.00060 0.00151 1.58929 A30 1.77760 0.00027 0.00000 0.00220 0.00255 1.78015 D1 3.07901 0.00004 0.00000 0.00057 0.00107 3.08008 D2 0.32898 0.00005 0.00000 0.00101 0.00114 0.33012 D3 -0.61091 -0.00005 0.00000 -0.00310 -0.00483 -0.61574 D4 2.92225 -0.00004 0.00000 -0.00265 -0.00476 2.91748 D5 -1.11484 0.00019 0.00000 0.00324 0.00192 -1.11292 D6 -3.07901 -0.00004 0.00000 0.00079 -0.00107 -3.08008 D7 0.61091 0.00005 0.00000 0.00454 0.00483 0.61574 D8 1.63519 0.00019 0.00000 0.00278 0.00185 1.63704 D9 -0.32898 -0.00005 0.00000 0.00033 -0.00114 -0.33012 D10 -2.92225 0.00004 0.00000 0.00409 0.00476 -2.91748 D11 0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 D12 2.09356 0.00001 0.00000 -0.00094 0.00276 2.09632 D13 -2.18083 0.00002 0.00000 -0.00120 0.00012 -2.18071 D14 2.18083 -0.00002 0.00000 -0.00221 -0.00012 2.18071 D15 -2.00879 -0.00001 0.00000 -0.00148 0.00265 -2.00615 D16 0.00000 0.00000 0.00000 -0.00173 0.00000 0.00000 D17 -2.09356 -0.00001 0.00000 -0.00252 -0.00276 -2.09632 D18 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D19 2.00879 0.00001 0.00000 -0.00204 -0.00265 2.00615 D20 1.11484 -0.00019 0.00000 -0.00166 -0.00192 1.11292 D21 -1.63519 -0.00019 0.00000 -0.00122 -0.00185 -1.63704 D22 -0.61091 -0.00005 0.00000 -0.00310 -0.00483 -0.61574 D23 2.92225 -0.00004 0.00000 -0.00265 -0.00476 2.91748 D24 3.07901 0.00004 0.00000 0.00057 0.00107 3.08008 D25 0.32898 0.00005 0.00000 0.00101 0.00114 0.33012 D26 0.61091 0.00005 0.00000 0.00454 0.00483 0.61574 D27 -3.07901 -0.00004 0.00000 0.00079 -0.00107 -3.08008 D28 -2.92225 0.00004 0.00000 0.00409 0.00476 -2.91748 D29 -0.32898 -0.00005 0.00000 0.00033 -0.00114 -0.33012 D30 1.11484 -0.00019 0.00000 -0.00166 -0.00192 1.11292 D31 -1.63519 -0.00019 0.00000 -0.00122 -0.00185 -1.63704 D32 0.00000 0.00000 0.00000 -0.00168 0.00000 0.00000 D33 -2.09356 -0.00001 0.00000 -0.00252 -0.00276 -2.09632 D34 2.18083 -0.00002 0.00000 -0.00221 -0.00012 2.18071 D35 -2.18083 0.00002 0.00000 -0.00120 0.00012 -2.18071 D36 2.00879 0.00001 0.00000 -0.00204 -0.00265 2.00615 D37 0.00000 0.00000 0.00000 -0.00173 0.00000 0.00000 D38 2.09356 0.00001 0.00000 -0.00094 0.00276 2.09632 D39 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D40 -2.00879 -0.00001 0.00000 -0.00148 0.00265 -2.00615 D41 -1.11484 0.00019 0.00000 0.00324 0.00192 -1.11292 D42 1.63519 0.00019 0.00000 0.00278 0.00185 1.63704 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.008467 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy= 3.842259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585021 -0.302647 1.083737 2 6 0 2.041375 -0.559158 -0.174506 3 6 0 0.916004 0.118773 -0.641921 4 6 0 -0.665780 -0.480131 0.741686 5 6 0 -0.022295 -1.340517 1.630612 6 6 0 1.003236 -0.901552 2.467345 7 1 0 3.428028 -0.892165 1.435466 8 1 0 2.263741 -1.527477 -0.626046 9 1 0 -0.062654 -2.408311 1.408882 10 1 0 0.952474 0.102906 2.875794 11 1 0 1.519136 -1.614921 3.105198 12 1 0 2.563312 0.712812 1.466773 13 1 0 0.487880 -0.149788 -1.604464 14 1 0 0.783711 1.162155 -0.373224 15 1 0 -0.827128 0.552249 1.035798 16 1 0 -1.421013 -0.872545 0.065268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394463 0.000000 3 C 2.437439 1.394463 0.000000 4 C 3.273562 2.859081 2.185200 0.000000 5 C 2.859081 2.850914 2.859081 1.394463 0.000000 6 C 2.185200 2.859081 3.273562 2.437439 1.394463 7 H 1.087154 2.150746 3.412887 4.172573 3.484800 8 H 2.127625 1.091318 2.127625 3.398488 3.217673 9 H 3.398488 3.217673 3.398488 2.127625 1.091318 10 H 2.457875 3.305809 3.517941 2.741003 2.141057 11 H 2.635238 3.484800 4.172573 3.412887 2.150746 12 H 1.085516 2.141057 2.741003 3.517941 3.305809 13 H 3.412887 2.150746 1.087154 2.635238 3.484800 14 H 2.741003 2.141057 1.085516 2.457875 3.305809 15 H 3.517941 3.305809 2.457875 1.085516 2.141057 16 H 4.172573 3.484800 2.635238 1.087154 2.150746 6 7 8 9 10 6 C 0.000000 7 H 2.635238 0.000000 8 H 3.398488 2.451329 0.000000 9 H 2.127625 3.805820 3.213863 0.000000 10 H 1.085516 3.032010 4.079272 3.080345 0.000000 11 H 1.087154 2.637092 3.805820 2.451329 1.823366 12 H 2.457875 1.823366 3.080345 4.079272 2.225337 13 H 4.172573 4.293806 2.451329 3.805820 4.511365 14 H 3.517941 3.805785 3.080345 4.079272 3.421492 15 H 2.741003 4.511365 4.079272 3.080345 2.598938 16 H 3.412887 5.038950 3.805820 2.451329 3.805785 11 12 13 14 15 11 H 0.000000 12 H 3.032010 0.000000 13 H 5.038950 3.805785 0.000000 14 H 4.511365 2.598938 1.823366 0.000000 15 H 3.805785 3.421492 3.032010 2.225337 0.000000 16 H 4.293806 4.511365 2.637092 3.032010 1.823366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218720 1.092600 0.177458 2 6 0 0.000000 1.425457 -0.412844 3 6 0 -1.218720 1.092600 0.177458 4 6 0 -1.218720 -1.092600 0.177458 5 6 0 0.000000 -1.425457 -0.412844 6 6 0 1.218720 -1.092600 0.177458 7 1 0 2.146903 1.318546 -0.341511 8 1 0 0.000000 1.606931 -1.488967 9 1 0 0.000000 -1.606931 -1.488967 10 1 0 1.299469 -1.112669 1.259780 11 1 0 2.146903 -1.318546 -0.341511 12 1 0 1.299469 1.112669 1.259780 13 1 0 -2.146903 1.318546 -0.341511 14 1 0 -1.299469 1.112669 1.259780 15 1 0 -1.299469 -1.112669 1.259780 16 1 0 -2.146903 -1.318546 -0.341511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481795 3.6045729 2.2976625 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6100264638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543046431 A.U. after 8 cycles Convg = 0.1408D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884436 -0.001057259 -0.000830012 2 6 -0.000380329 0.000562165 0.000505131 3 6 0.000609481 -0.000987834 -0.001114298 4 6 -0.000658703 -0.001468002 -0.000005001 5 6 0.000258214 0.000803934 -0.000053411 6 6 -0.000383749 -0.001537427 0.000279284 7 1 0.000017570 -0.000161975 -0.000116536 8 1 0.000017063 0.000191986 0.000030381 9 1 -0.000049146 0.000166918 0.000088296 10 1 -0.000077109 0.001098593 0.000077176 11 1 -0.000043398 -0.000185059 -0.000063208 12 1 -0.000361461 0.000990930 0.000325902 13 1 0.000075732 -0.000176661 -0.000056400 14 1 -0.000103858 0.000925886 0.000592247 15 1 0.000180493 0.001033549 0.000343521 16 1 0.000014765 -0.000199745 -0.000003071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537427 RMS 0.000593354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001049204 RMS 0.000282655 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- 0.00576 0.01387 0.01680 0.01994 0.02729 Eigenvalues --- 0.03959 0.04054 0.05211 0.05346 0.05740 Eigenvalues --- 0.06298 0.06458 0.06616 0.06633 0.06728 Eigenvalues --- 0.07791 0.08114 0.08183 0.08317 0.08745 Eigenvalues --- 0.09615 0.09919 0.14576 0.14865 0.14892 Eigenvalues --- 0.15998 0.19310 0.29159 0.34385 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.34698 0.37318 0.38732 0.40698 Eigenvalues --- 0.42197 0.461471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00288 0.00000 0.00000 -0.00288 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00288 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00288 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01037 0.00902 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00461 -0.00461 -0.00844 0.01037 -0.00902 A10 A11 A12 A13 A14 1 -0.00996 0.01352 0.00120 0.00844 -0.01352 A15 A16 A17 A18 A19 1 0.00996 0.00902 -0.01037 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00461 -0.00461 -0.00902 0.01037 0.00120 A25 A26 A27 A28 A29 1 0.00844 0.00996 -0.01352 -0.00844 0.01352 A30 D1 D2 D3 D4 1 -0.00996 -0.08313 -0.08215 -0.08847 -0.08749 D5 D6 D7 D8 D9 1 -0.09648 -0.08313 -0.08847 -0.09550 -0.08215 D10 D11 D12 D13 D14 1 -0.08749 0.20491 0.21171 0.20838 0.20838 D15 D16 D17 D18 D19 1 0.21519 0.21186 0.21171 0.21852 0.21519 D20 D21 D22 D23 D24 1 -0.09648 -0.09550 -0.08847 -0.08749 -0.08313 D25 D26 D27 D28 D29 1 -0.08215 -0.08847 -0.08313 -0.08749 -0.08215 D30 D31 D32 D33 D34 1 -0.09648 -0.09550 0.20491 0.21171 0.20838 D35 D36 D37 D38 D39 1 0.20838 0.21519 0.21186 0.21171 0.21852 D40 D41 D42 1 0.21519 -0.09648 -0.09550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00288 0.00000 0.00576 2 R2 0.00410 0.00000 0.00000 0.01387 3 R3 0.00301 0.00000 0.00002 0.01680 4 R4 -0.05292 -0.00288 0.00000 0.01994 5 R5 0.00000 0.00000 -0.00005 0.02729 6 R6 0.58403 0.00000 0.00000 0.03959 7 R7 -0.00410 0.00000 0.00000 0.04054 8 R8 -0.00301 0.00000 0.00000 0.05211 9 R9 -0.05292 0.00288 0.00000 0.05346 10 R10 -0.00301 0.00000 -0.00019 0.05740 11 R11 -0.00410 0.00000 0.00000 0.06298 12 R12 0.05292 -0.00288 0.00000 0.06458 13 R13 0.00000 0.00000 -0.00031 0.06616 14 R14 0.00301 0.00000 0.00000 0.06633 15 R15 0.00410 0.00000 0.00000 0.06728 16 R16 -0.58403 0.00000 0.00000 0.07791 17 A1 -0.04665 -0.01037 -0.00014 0.08114 18 A2 -0.01490 0.00902 0.00000 0.08183 19 A3 -0.02145 -0.00120 0.00000 0.08317 20 A4 0.00000 0.00000 0.00000 0.08745 21 A5 -0.00622 0.00461 -0.00001 0.09615 22 A6 0.00622 -0.00461 0.00000 0.09919 23 A7 -0.10918 -0.00844 0.00015 0.14576 24 A8 0.04665 0.01037 0.00000 0.14865 25 A9 0.01490 -0.00902 0.00000 0.14892 26 A10 -0.04361 -0.00996 0.00000 0.15998 27 A11 0.00002 0.01352 0.00000 0.19310 28 A12 0.02145 0.00120 0.00092 0.29159 29 A13 -0.10918 0.00844 -0.00071 0.34385 30 A14 0.00002 -0.01352 0.00000 0.34437 31 A15 -0.04361 0.00996 0.00000 0.34437 32 A16 0.01490 0.00902 0.00000 0.34437 33 A17 0.04665 -0.01037 0.00000 0.34441 34 A18 0.02145 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00622 0.00461 0.00000 0.34598 37 A21 -0.00622 -0.00461 0.00195 0.34698 38 A22 -0.01490 -0.00902 -0.00067 0.37318 39 A23 -0.04665 0.01037 0.00000 0.38732 40 A24 -0.02145 0.00120 0.00000 0.40698 41 A25 0.10918 0.00844 0.00000 0.42197 42 A26 0.04361 0.00996 -0.00111 0.46147 43 A27 -0.00002 -0.01352 0.000001000.00000 44 A28 0.10918 -0.00844 0.000001000.00000 45 A29 -0.00002 0.01352 0.000001000.00000 46 A30 0.04361 -0.00996 0.000001000.00000 47 D1 0.16427 -0.08313 0.000001000.00000 48 D2 0.16295 -0.08215 0.000001000.00000 49 D3 -0.00571 -0.08847 0.000001000.00000 50 D4 -0.00703 -0.08749 0.000001000.00000 51 D5 0.05446 -0.09648 0.000001000.00000 52 D6 0.16427 -0.08313 0.000001000.00000 53 D7 -0.00571 -0.08847 0.000001000.00000 54 D8 0.05313 -0.09550 0.000001000.00000 55 D9 0.16295 -0.08215 0.000001000.00000 56 D10 -0.00703 -0.08749 0.000001000.00000 57 D11 0.00000 0.20491 0.000001000.00000 58 D12 -0.00236 0.21171 0.000001000.00000 59 D13 0.01453 0.20838 0.000001000.00000 60 D14 -0.01453 0.20838 0.000001000.00000 61 D15 -0.01688 0.21519 0.000001000.00000 62 D16 0.00000 0.21186 0.000001000.00000 63 D17 0.00236 0.21171 0.000001000.00000 64 D18 0.00000 0.21852 0.000001000.00000 65 D19 0.01688 0.21519 0.000001000.00000 66 D20 -0.05446 -0.09648 0.000001000.00000 67 D21 -0.05313 -0.09550 0.000001000.00000 68 D22 0.00571 -0.08847 0.000001000.00000 69 D23 0.00703 -0.08749 0.000001000.00000 70 D24 -0.16427 -0.08313 0.000001000.00000 71 D25 -0.16295 -0.08215 0.000001000.00000 72 D26 0.00571 -0.08847 0.000001000.00000 73 D27 -0.16427 -0.08313 0.000001000.00000 74 D28 0.00703 -0.08749 0.000001000.00000 75 D29 -0.16295 -0.08215 0.000001000.00000 76 D30 0.05446 -0.09648 0.000001000.00000 77 D31 0.05313 -0.09550 0.000001000.00000 78 D32 0.00000 0.20491 0.000001000.00000 79 D33 -0.00236 0.21171 0.000001000.00000 80 D34 0.01453 0.20838 0.000001000.00000 81 D35 -0.01453 0.20838 0.000001000.00000 82 D36 -0.01688 0.21519 0.000001000.00000 83 D37 0.00000 0.21186 0.000001000.00000 84 D38 0.00236 0.21171 0.000001000.00000 85 D39 0.00000 0.21852 0.000001000.00000 86 D40 0.01688 0.21519 0.000001000.00000 87 D41 -0.05446 -0.09648 0.000001000.00000 88 D42 -0.05313 -0.09550 0.000001000.00000 RFO step: Lambda0=5.757938210D-03 Lambda=-2.18367383D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149192 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63515 -0.00027 0.00000 -0.00039 0.00000 2.63516 R2 2.05442 0.00006 0.00000 0.00014 0.00014 2.05457 R3 2.05133 0.00105 0.00000 0.00298 -0.00020 2.05113 R4 2.63515 -0.00027 0.00000 -0.00034 0.00000 2.63516 R5 2.06229 -0.00018 0.00000 -0.00009 -0.00009 2.06221 R6 4.12943 0.00052 0.00000 0.00113 0.00072 4.13015 R7 2.05442 0.00006 0.00000 0.00014 0.00014 2.05457 R8 2.05133 0.00105 0.00000 0.00298 -0.00020 2.05113 R9 2.63515 -0.00027 0.00000 -0.00039 0.00000 2.63516 R10 2.05133 0.00105 0.00000 0.00298 -0.00020 2.05113 R11 2.05442 0.00006 0.00000 0.00014 0.00014 2.05457 R12 2.63515 -0.00027 0.00000 -0.00034 0.00000 2.63516 R13 2.06229 -0.00018 0.00000 -0.00009 -0.00009 2.06221 R14 2.05133 0.00105 0.00000 0.00298 -0.00020 2.05113 R15 2.05442 0.00006 0.00000 0.00014 0.00014 2.05457 R16 4.12943 0.00052 0.00000 0.00113 0.00072 4.13015 A1 2.08804 -0.00004 0.00000 -0.00030 -0.00021 2.08783 A2 2.07450 -0.00006 0.00000 -0.00099 0.00091 2.07541 A3 1.99172 0.00016 0.00000 0.00184 -0.00094 1.99078 A4 2.12663 0.00054 0.00000 0.00141 0.00024 2.12687 A5 2.04555 -0.00026 0.00000 -0.00068 -0.00001 2.04554 A6 2.04555 -0.00026 0.00000 -0.00059 -0.00001 2.04554 A7 1.81182 -0.00007 0.00000 -0.00010 -0.00013 1.81169 A8 2.08804 -0.00004 0.00000 -0.00048 -0.00021 2.08783 A9 2.07450 -0.00006 0.00000 -0.00083 0.00091 2.07541 A10 1.78015 0.00016 0.00000 0.00017 0.00056 1.78072 A11 1.58929 -0.00018 0.00000 -0.00095 0.00005 1.58933 A12 1.99172 0.00016 0.00000 0.00182 -0.00094 1.99078 A13 1.81182 -0.00007 0.00000 -0.00025 -0.00013 1.81169 A14 1.58929 -0.00018 0.00000 -0.00071 0.00005 1.58933 A15 1.78015 0.00016 0.00000 0.00000 0.00056 1.78072 A16 2.07450 -0.00006 0.00000 -0.00099 0.00091 2.07541 A17 2.08804 -0.00004 0.00000 -0.00030 -0.00021 2.08783 A18 1.99172 0.00016 0.00000 0.00184 -0.00094 1.99078 A19 2.12663 0.00054 0.00000 0.00141 0.00024 2.12687 A20 2.04555 -0.00026 0.00000 -0.00068 -0.00001 2.04554 A21 2.04555 -0.00026 0.00000 -0.00059 -0.00001 2.04554 A22 2.07450 -0.00006 0.00000 -0.00083 0.00091 2.07541 A23 2.08804 -0.00004 0.00000 -0.00048 -0.00021 2.08783 A24 1.99172 0.00016 0.00000 0.00182 -0.00094 1.99078 A25 1.81182 -0.00007 0.00000 -0.00025 -0.00013 1.81169 A26 1.78015 0.00016 0.00000 0.00000 0.00056 1.78072 A27 1.58929 -0.00018 0.00000 -0.00071 0.00005 1.58933 A28 1.81182 -0.00007 0.00000 -0.00010 -0.00013 1.81169 A29 1.58929 -0.00018 0.00000 -0.00095 0.00005 1.58933 A30 1.78015 0.00016 0.00000 0.00017 0.00056 1.78072 D1 3.08008 -0.00004 0.00000 0.00009 0.00064 3.08072 D2 0.33012 -0.00005 0.00000 -0.00016 -0.00002 0.33010 D3 -0.61574 0.00011 0.00000 0.00175 -0.00015 -0.61589 D4 2.91748 0.00011 0.00000 0.00150 -0.00081 2.91668 D5 -1.11292 0.00017 0.00000 0.00131 -0.00014 -1.11305 D6 -3.08008 0.00004 0.00000 0.00140 -0.00064 -3.08072 D7 0.61574 -0.00011 0.00000 -0.00016 0.00015 0.61589 D8 1.63704 0.00017 0.00000 0.00153 0.00052 1.63757 D9 -0.33012 0.00005 0.00000 0.00163 0.00002 -0.33010 D10 -2.91748 -0.00011 0.00000 0.00007 0.00081 -2.91668 D11 0.00000 0.00000 0.00000 -0.00183 0.00000 0.00000 D12 2.09632 -0.00013 0.00000 -0.00312 0.00094 2.09726 D13 -2.18071 0.00001 0.00000 -0.00139 0.00004 -2.18067 D14 2.18071 -0.00001 0.00000 -0.00234 -0.00004 2.18067 D15 -2.00615 -0.00014 0.00000 -0.00362 0.00089 -2.00526 D16 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D17 -2.09632 0.00013 0.00000 -0.00067 -0.00094 -2.09726 D18 0.00000 0.00000 0.00000 -0.00196 0.00000 0.00000 D19 2.00615 0.00014 0.00000 -0.00023 -0.00089 2.00526 D20 1.11292 -0.00017 0.00000 0.00042 0.00014 1.11305 D21 -1.63704 -0.00017 0.00000 0.00018 -0.00052 -1.63757 D22 -0.61574 0.00011 0.00000 0.00175 -0.00015 -0.61589 D23 2.91748 0.00011 0.00000 0.00150 -0.00081 2.91668 D24 3.08008 -0.00004 0.00000 0.00009 0.00064 3.08072 D25 0.33012 -0.00005 0.00000 -0.00016 -0.00002 0.33010 D26 0.61574 -0.00011 0.00000 -0.00016 0.00015 0.61589 D27 -3.08008 0.00004 0.00000 0.00140 -0.00064 -3.08072 D28 -2.91748 -0.00011 0.00000 0.00007 0.00081 -2.91668 D29 -0.33012 0.00005 0.00000 0.00163 0.00002 -0.33010 D30 1.11292 -0.00017 0.00000 0.00042 0.00014 1.11305 D31 -1.63704 -0.00017 0.00000 0.00018 -0.00052 -1.63757 D32 0.00000 0.00000 0.00000 -0.00183 0.00000 0.00000 D33 -2.09632 0.00013 0.00000 -0.00067 -0.00094 -2.09726 D34 2.18071 -0.00001 0.00000 -0.00234 -0.00004 2.18067 D35 -2.18071 0.00001 0.00000 -0.00139 0.00004 -2.18067 D36 2.00615 0.00014 0.00000 -0.00023 -0.00089 2.00526 D37 0.00000 0.00000 0.00000 -0.00190 0.00000 0.00000 D38 2.09632 -0.00013 0.00000 -0.00312 0.00094 2.09726 D39 0.00000 0.00000 0.00000 -0.00196 0.00000 0.00000 D40 -2.00615 -0.00014 0.00000 -0.00362 0.00089 -2.00526 D41 -1.11292 0.00017 0.00000 0.00131 -0.00014 -1.11305 D42 1.63704 0.00017 0.00000 0.00153 0.00052 1.63757 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy= 2.099441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585175 -0.302146 1.083830 2 6 0 2.041338 -0.558625 -0.174340 3 6 0 0.916043 0.119304 -0.641948 4 6 0 -0.666017 -0.479705 0.741900 5 6 0 -0.022353 -1.339992 1.630796 6 6 0 1.003115 -0.901155 2.467678 7 1 0 3.428559 -0.891557 1.435068 8 1 0 2.264000 -1.526716 -0.626110 9 1 0 -0.063027 -2.407789 1.409370 10 1 0 0.953074 0.102925 2.876871 11 1 0 1.518505 -1.614753 3.105817 12 1 0 2.564263 0.712963 1.467543 13 1 0 0.488442 -0.149188 -1.604829 14 1 0 0.783060 1.162711 -0.374111 15 1 0 -0.828130 0.552672 1.035218 16 1 0 -1.421613 -0.872384 0.065920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394465 0.000000 3 C 2.437608 1.394465 0.000000 4 C 3.273942 2.859283 2.185581 0.000000 5 C 2.859283 2.850942 2.859283 1.394465 0.000000 6 C 2.185581 2.859283 3.273942 2.437608 1.394465 7 H 1.087231 2.150680 3.413001 4.173207 3.485426 8 H 2.127586 1.091272 2.127586 3.398924 3.218058 9 H 3.398924 3.218058 3.398924 2.127586 1.091272 10 H 2.458218 3.306336 3.519053 2.742082 2.141534 11 H 2.636125 3.485426 4.173207 3.413001 2.150680 12 H 1.085412 2.141534 2.742082 3.519053 3.306336 13 H 3.413001 2.150680 1.087231 2.636125 3.485426 14 H 2.742082 2.141534 1.085412 2.458218 3.306336 15 H 3.519053 3.306336 2.458218 1.085412 2.141534 16 H 4.173207 3.485426 2.636125 1.087231 2.150680 6 7 8 9 10 6 C 0.000000 7 H 2.636125 0.000000 8 H 3.398924 2.451139 0.000000 9 H 2.127586 3.806678 3.214736 0.000000 10 H 1.085412 3.032461 4.079845 3.080536 0.000000 11 H 1.087231 2.638697 3.806678 2.451139 1.822785 12 H 2.458218 1.822785 3.080536 4.079845 2.225823 13 H 4.173207 4.293760 2.451139 3.806678 4.512769 14 H 3.519053 3.806811 3.080536 4.079845 3.423585 15 H 2.742082 4.512769 4.079845 3.080536 2.601278 16 H 3.413001 5.039752 3.806678 2.451139 3.806811 11 12 13 14 15 11 H 0.000000 12 H 3.032461 0.000000 13 H 5.039752 3.806811 0.000000 14 H 4.512769 2.601278 1.822785 0.000000 15 H 3.806811 3.423585 3.032461 2.225823 0.000000 16 H 4.293760 4.512769 2.638697 3.032461 1.822785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.218804 1.092790 0.177455 2 6 0 0.000000 1.425471 -0.412777 3 6 0 -1.218804 1.092790 0.177455 4 6 0 -1.218804 -1.092790 0.177455 5 6 0 0.000000 -1.425471 -0.412777 6 6 0 1.218804 -1.092790 0.177455 7 1 0 2.146880 1.319349 -0.341598 8 1 0 0.000000 1.607368 -1.488783 9 1 0 0.000000 -1.607368 -1.488783 10 1 0 1.300639 -1.112911 1.259591 11 1 0 2.146880 -1.319349 -0.341598 12 1 0 1.300639 1.112911 1.259591 13 1 0 -2.146880 1.319349 -0.341598 14 1 0 -1.300639 1.112911 1.259591 15 1 0 -1.300639 -1.112911 1.259591 16 1 0 -2.146880 -1.319349 -0.341598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474911 3.6037931 2.2970753 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5929792819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543044472 A.U. after 7 cycles Convg = 0.2550D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000973 -0.001174947 -0.000788182 2 6 -0.000371662 0.000701862 0.000530864 3 6 0.000548314 -0.001060652 -0.001256204 4 6 -0.000756956 -0.001554861 -0.000114468 5 6 0.000225957 0.000928137 0.000008118 6 6 -0.000304297 -0.001669156 0.000353554 7 1 -0.000042274 -0.000196245 -0.000128166 8 1 0.000008148 0.000165317 0.000032491 9 1 -0.000036203 0.000148525 0.000071285 10 1 -0.000137881 0.001197608 0.000021116 11 1 -0.000037591 -0.000194472 -0.000132263 12 1 -0.000449222 0.001079727 0.000293450 13 1 0.000075167 -0.000225898 -0.000006739 14 1 -0.000056833 0.000980650 0.000699156 15 1 0.000254508 0.001098531 0.000426822 16 1 0.000079851 -0.000224125 -0.000010835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669156 RMS 0.000644505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001122186 RMS 0.000298870 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.00576 0.01387 0.01778 0.01994 0.02556 Eigenvalues --- 0.03959 0.04052 0.05211 0.05299 0.05344 Eigenvalues --- 0.06297 0.06362 0.06458 0.06632 0.06729 Eigenvalues --- 0.07788 0.07986 0.08182 0.08317 0.08746 Eigenvalues --- 0.09553 0.09919 0.14405 0.14868 0.14896 Eigenvalues --- 0.15996 0.19309 0.28054 0.34316 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.34786 0.36810 0.38731 0.40698 Eigenvalues --- 0.42197 0.456261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00288 0.00000 0.00000 -0.00288 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00288 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00288 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01037 0.00902 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00460 -0.00460 -0.00843 0.01037 -0.00902 A10 A11 A12 A13 A14 1 -0.00996 0.01352 0.00120 0.00843 -0.01352 A15 A16 A17 A18 A19 1 0.00996 0.00902 -0.01037 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00460 -0.00460 -0.00902 0.01037 0.00120 A25 A26 A27 A28 A29 1 0.00843 0.00996 -0.01352 -0.00843 0.01352 A30 D1 D2 D3 D4 1 -0.00996 -0.08314 -0.08216 -0.08846 -0.08749 D5 D6 D7 D8 D9 1 -0.09648 -0.08314 -0.08846 -0.09551 -0.08216 D10 D11 D12 D13 D14 1 -0.08749 0.20491 0.21171 0.20838 0.20838 D15 D16 D17 D18 D19 1 0.21518 0.21185 0.21171 0.21852 0.21518 D20 D21 D22 D23 D24 1 -0.09648 -0.09551 -0.08846 -0.08749 -0.08314 D25 D26 D27 D28 D29 1 -0.08216 -0.08846 -0.08314 -0.08749 -0.08216 D30 D31 D32 D33 D34 1 -0.09648 -0.09551 0.20491 0.21171 0.20838 D35 D36 D37 D38 D39 1 0.20838 0.21518 0.21185 0.21171 0.21852 D40 D41 D42 1 0.21518 -0.09648 -0.09551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00288 0.00000 0.00576 2 R2 0.00410 0.00000 0.00000 0.01387 3 R3 0.00301 0.00000 0.00007 0.01778 4 R4 -0.05292 -0.00288 0.00000 0.01994 5 R5 0.00000 0.00000 -0.00003 0.02556 6 R6 0.58404 0.00000 0.00000 0.03959 7 R7 -0.00410 0.00000 0.00000 0.04052 8 R8 -0.00301 0.00000 0.00000 0.05211 9 R9 -0.05292 0.00288 0.00036 0.05299 10 R10 -0.00301 0.00000 0.00000 0.05344 11 R11 -0.00410 0.00000 0.00000 0.06297 12 R12 0.05292 -0.00288 0.00000 0.06362 13 R13 0.00000 0.00000 0.00000 0.06458 14 R14 0.00301 0.00000 0.00000 0.06632 15 R15 0.00410 0.00000 0.00000 0.06729 16 R16 -0.58404 0.00000 0.00000 0.07788 17 A1 -0.04669 -0.01037 0.00009 0.07986 18 A2 -0.01492 0.00902 0.00000 0.08182 19 A3 -0.02145 -0.00120 0.00000 0.08317 20 A4 0.00000 0.00000 0.00000 0.08746 21 A5 -0.00622 0.00460 -0.00003 0.09553 22 A6 0.00622 -0.00460 0.00000 0.09919 23 A7 -0.10918 -0.00843 -0.00025 0.14405 24 A8 0.04669 0.01037 0.00000 0.14868 25 A9 0.01492 -0.00902 0.00000 0.14896 26 A10 -0.04364 -0.00996 0.00000 0.15996 27 A11 0.00010 0.01352 0.00000 0.19309 28 A12 0.02145 0.00120 0.00095 0.28054 29 A13 -0.10918 0.00843 -0.00089 0.34316 30 A14 0.00010 -0.01352 0.00000 0.34437 31 A15 -0.04364 0.00996 0.00000 0.34437 32 A16 0.01492 0.00902 0.00000 0.34437 33 A17 0.04669 -0.01037 0.00000 0.34441 34 A18 0.02145 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00622 0.00460 0.00000 0.34598 37 A21 -0.00622 -0.00460 0.00197 0.34786 38 A22 -0.01492 -0.00902 -0.00085 0.36810 39 A23 -0.04669 0.01037 0.00000 0.38731 40 A24 -0.02145 0.00120 0.00000 0.40698 41 A25 0.10918 0.00843 0.00000 0.42197 42 A26 0.04364 0.00996 -0.00118 0.45626 43 A27 -0.00010 -0.01352 0.000001000.00000 44 A28 0.10918 -0.00843 0.000001000.00000 45 A29 -0.00010 0.01352 0.000001000.00000 46 A30 0.04364 -0.00996 0.000001000.00000 47 D1 0.16425 -0.08314 0.000001000.00000 48 D2 0.16293 -0.08216 0.000001000.00000 49 D3 -0.00575 -0.08846 0.000001000.00000 50 D4 -0.00706 -0.08749 0.000001000.00000 51 D5 0.05444 -0.09648 0.000001000.00000 52 D6 0.16425 -0.08314 0.000001000.00000 53 D7 -0.00575 -0.08846 0.000001000.00000 54 D8 0.05313 -0.09551 0.000001000.00000 55 D9 0.16293 -0.08216 0.000001000.00000 56 D10 -0.00706 -0.08749 0.000001000.00000 57 D11 0.00000 0.20491 0.000001000.00000 58 D12 -0.00234 0.21171 0.000001000.00000 59 D13 0.01456 0.20838 0.000001000.00000 60 D14 -0.01456 0.20838 0.000001000.00000 61 D15 -0.01690 0.21518 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00234 0.21171 0.000001000.00000 64 D18 0.00000 0.21852 0.000001000.00000 65 D19 0.01690 0.21518 0.000001000.00000 66 D20 -0.05444 -0.09648 0.000001000.00000 67 D21 -0.05313 -0.09551 0.000001000.00000 68 D22 0.00575 -0.08846 0.000001000.00000 69 D23 0.00706 -0.08749 0.000001000.00000 70 D24 -0.16425 -0.08314 0.000001000.00000 71 D25 -0.16293 -0.08216 0.000001000.00000 72 D26 0.00575 -0.08846 0.000001000.00000 73 D27 -0.16425 -0.08314 0.000001000.00000 74 D28 0.00706 -0.08749 0.000001000.00000 75 D29 -0.16293 -0.08216 0.000001000.00000 76 D30 0.05444 -0.09648 0.000001000.00000 77 D31 0.05313 -0.09551 0.000001000.00000 78 D32 0.00000 0.20491 0.000001000.00000 79 D33 -0.00234 0.21171 0.000001000.00000 80 D34 0.01456 0.20838 0.000001000.00000 81 D35 -0.01456 0.20838 0.000001000.00000 82 D36 -0.01690 0.21518 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00234 0.21171 0.000001000.00000 85 D39 0.00000 0.21852 0.000001000.00000 86 D40 0.01690 0.21518 0.000001000.00000 87 D41 -0.05444 -0.09648 0.000001000.00000 88 D42 -0.05313 -0.09551 0.000001000.00000 RFO step: Lambda0=5.758138868D-03 Lambda=-2.48561421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095452 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 -0.00030 0.00000 -0.00037 -0.00035 2.63481 R2 2.05457 0.00003 0.00000 0.00002 0.00002 2.05459 R3 2.05113 0.00112 0.00000 0.00315 0.00294 2.05407 R4 2.63516 -0.00030 0.00000 -0.00037 -0.00035 2.63481 R5 2.06221 -0.00016 0.00000 0.00003 0.00003 2.06224 R6 4.13015 0.00049 0.00000 0.00176 0.00173 4.13188 R7 2.05457 0.00003 0.00000 0.00002 0.00002 2.05459 R8 2.05113 0.00112 0.00000 0.00315 0.00294 2.05407 R9 2.63516 -0.00030 0.00000 -0.00037 -0.00035 2.63481 R10 2.05113 0.00112 0.00000 0.00315 0.00294 2.05407 R11 2.05457 0.00003 0.00000 0.00002 0.00002 2.05459 R12 2.63516 -0.00030 0.00000 -0.00037 -0.00035 2.63481 R13 2.06221 -0.00016 0.00000 0.00003 0.00003 2.06224 R14 2.05113 0.00112 0.00000 0.00315 0.00294 2.05407 R15 2.05457 0.00003 0.00000 0.00002 0.00002 2.05459 R16 4.13015 0.00049 0.00000 0.00176 0.00173 4.13188 A1 2.08783 -0.00003 0.00000 -0.00032 -0.00031 2.08751 A2 2.07541 -0.00011 0.00000 -0.00114 -0.00101 2.07439 A3 1.99078 0.00021 0.00000 0.00224 0.00205 1.99283 A4 2.12687 0.00052 0.00000 0.00123 0.00115 2.12802 A5 2.04554 -0.00025 0.00000 -0.00059 -0.00054 2.04500 A6 2.04554 -0.00025 0.00000 -0.00058 -0.00054 2.04500 A7 1.81169 -0.00006 0.00000 -0.00045 -0.00045 1.81124 A8 2.08783 -0.00003 0.00000 -0.00033 -0.00031 2.08751 A9 2.07541 -0.00011 0.00000 -0.00113 -0.00101 2.07439 A10 1.78072 0.00013 0.00000 -0.00049 -0.00047 1.78025 A11 1.58933 -0.00019 0.00000 -0.00039 -0.00033 1.58901 A12 1.99078 0.00021 0.00000 0.00224 0.00205 1.99283 A13 1.81169 -0.00006 0.00000 -0.00046 -0.00045 1.81124 A14 1.58933 -0.00019 0.00000 -0.00038 -0.00033 1.58901 A15 1.78072 0.00013 0.00000 -0.00051 -0.00047 1.78025 A16 2.07541 -0.00011 0.00000 -0.00114 -0.00101 2.07439 A17 2.08783 -0.00003 0.00000 -0.00032 -0.00031 2.08751 A18 1.99078 0.00021 0.00000 0.00224 0.00205 1.99283 A19 2.12687 0.00052 0.00000 0.00123 0.00115 2.12802 A20 2.04554 -0.00025 0.00000 -0.00059 -0.00054 2.04500 A21 2.04554 -0.00025 0.00000 -0.00058 -0.00054 2.04500 A22 2.07541 -0.00011 0.00000 -0.00113 -0.00101 2.07439 A23 2.08783 -0.00003 0.00000 -0.00033 -0.00031 2.08751 A24 1.99078 0.00021 0.00000 0.00224 0.00205 1.99283 A25 1.81169 -0.00006 0.00000 -0.00046 -0.00045 1.81124 A26 1.78072 0.00013 0.00000 -0.00051 -0.00047 1.78025 A27 1.58933 -0.00019 0.00000 -0.00038 -0.00033 1.58901 A28 1.81169 -0.00006 0.00000 -0.00045 -0.00045 1.81124 A29 1.58933 -0.00019 0.00000 -0.00039 -0.00033 1.58901 A30 1.78072 0.00013 0.00000 -0.00049 -0.00047 1.78025 D1 3.08072 -0.00007 0.00000 -0.00082 -0.00079 3.07993 D2 0.33010 -0.00006 0.00000 -0.00086 -0.00085 0.32925 D3 -0.61589 0.00012 0.00000 0.00141 0.00128 -0.61461 D4 2.91668 0.00013 0.00000 0.00137 0.00122 2.91789 D5 -1.11305 0.00018 0.00000 -0.00019 -0.00028 -1.11334 D6 -3.08072 0.00007 0.00000 0.00092 0.00079 -3.07993 D7 0.61589 -0.00012 0.00000 -0.00130 -0.00128 0.61461 D8 1.63757 0.00017 0.00000 -0.00015 -0.00022 1.63735 D9 -0.33010 0.00006 0.00000 0.00095 0.00085 -0.32925 D10 -2.91668 -0.00013 0.00000 -0.00127 -0.00122 -2.91789 D11 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D12 2.09726 -0.00018 0.00000 -0.00150 -0.00122 2.09604 D13 -2.18067 0.00000 0.00000 0.00066 0.00075 -2.17991 D14 2.18067 0.00000 0.00000 -0.00091 -0.00075 2.17991 D15 -2.00526 -0.00018 0.00000 -0.00228 -0.00198 -2.00723 D16 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D17 -2.09726 0.00018 0.00000 0.00124 0.00122 -2.09604 D18 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D19 2.00526 0.00018 0.00000 0.00202 0.00198 2.00723 D20 1.11305 -0.00018 0.00000 0.00030 0.00028 1.11334 D21 -1.63757 -0.00017 0.00000 0.00027 0.00022 -1.63735 D22 -0.61589 0.00012 0.00000 0.00141 0.00128 -0.61461 D23 2.91668 0.00013 0.00000 0.00137 0.00122 2.91789 D24 3.08072 -0.00007 0.00000 -0.00082 -0.00079 3.07993 D25 0.33010 -0.00006 0.00000 -0.00086 -0.00085 0.32925 D26 0.61589 -0.00012 0.00000 -0.00130 -0.00128 0.61461 D27 -3.08072 0.00007 0.00000 0.00092 0.00079 -3.07993 D28 -2.91668 -0.00013 0.00000 -0.00127 -0.00122 -2.91789 D29 -0.33010 0.00006 0.00000 0.00095 0.00085 -0.32925 D30 1.11305 -0.00018 0.00000 0.00030 0.00028 1.11334 D31 -1.63757 -0.00017 0.00000 0.00027 0.00022 -1.63735 D32 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D33 -2.09726 0.00018 0.00000 0.00124 0.00122 -2.09604 D34 2.18067 0.00000 0.00000 -0.00091 -0.00075 2.17991 D35 -2.18067 0.00000 0.00000 0.00066 0.00075 -2.17991 D36 2.00526 0.00018 0.00000 0.00202 0.00198 2.00723 D37 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D38 2.09726 -0.00018 0.00000 -0.00150 -0.00122 2.09604 D39 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D40 -2.00526 -0.00018 0.00000 -0.00228 -0.00198 -2.00723 D41 -1.11305 0.00018 0.00000 -0.00019 -0.00028 -1.11334 D42 1.63757 0.00017 0.00000 -0.00015 -0.00022 1.63735 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.236324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.585681 -0.302258 1.083637 2 6 0 2.041171 -0.558362 -0.174115 3 6 0 0.916235 0.119272 -0.642465 4 6 0 -0.666488 -0.479988 0.741962 5 6 0 -0.022242 -1.339624 1.630779 6 6 0 1.002958 -0.901517 2.468065 7 1 0 3.428449 -0.892811 1.434463 8 1 0 2.263463 -1.526695 -0.625586 9 1 0 -0.062529 -2.407377 1.408989 10 1 0 0.952509 0.104315 2.877036 11 1 0 1.518452 -1.615986 3.105161 12 1 0 2.563890 0.714426 1.467541 13 1 0 0.488725 -0.150541 -1.605028 14 1 0 0.783385 1.163997 -0.373390 15 1 0 -0.827996 0.553886 1.036105 16 1 0 -1.421272 -0.873716 0.065670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394281 0.000000 3 C 2.438066 1.394281 0.000000 4 C 3.274894 2.859502 2.186495 0.000000 5 C 2.859502 2.850558 2.859502 1.394281 0.000000 6 C 2.186495 2.859502 3.274894 2.438066 1.394281 7 H 1.087240 2.150330 3.413087 4.173546 3.485033 8 H 2.127091 1.091288 2.127091 3.398587 3.217238 9 H 3.398587 3.217238 3.398587 2.127091 1.091288 10 H 2.459437 3.306637 3.519720 2.742463 2.142022 11 H 2.636554 3.485033 4.173546 3.413087 2.150330 12 H 1.086969 2.142022 2.742463 3.519720 3.306637 13 H 3.413087 2.150330 1.087240 2.636554 3.485033 14 H 2.742463 2.142022 1.086969 2.459437 3.306637 15 H 3.519720 3.306637 2.459437 1.086969 2.142022 16 H 4.173546 3.485033 2.636554 1.087240 2.150330 6 7 8 9 10 6 C 0.000000 7 H 2.636554 0.000000 8 H 3.398587 2.450062 0.000000 9 H 2.127091 3.805455 3.213305 0.000000 10 H 1.086969 3.034067 4.080092 3.081243 0.000000 11 H 1.087240 2.638618 3.805455 2.450062 1.825313 12 H 2.459437 1.825313 3.081243 4.080092 2.226086 13 H 4.173546 4.293186 2.450062 3.805455 4.513197 14 H 3.519720 3.807251 3.081243 4.080092 3.422981 15 H 2.742463 4.513197 4.080092 3.081243 2.600257 16 H 3.413087 5.039221 3.805455 2.450062 3.807251 11 12 13 14 15 11 H 0.000000 12 H 3.034067 0.000000 13 H 5.039221 3.807251 0.000000 14 H 4.513197 2.600257 1.825313 0.000000 15 H 3.807251 3.422981 3.034067 2.226086 0.000000 16 H 4.293186 4.513197 2.638618 3.034067 1.825313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219033 1.093248 0.177254 2 6 0 0.000000 1.425279 -0.412436 3 6 0 -1.219033 1.093248 0.177254 4 6 0 -1.219033 -1.093248 0.177254 5 6 0 0.000000 -1.425279 -0.412436 6 6 0 1.219033 -1.093248 0.177254 7 1 0 2.146593 1.319309 -0.342957 8 1 0 0.000000 1.606653 -1.488546 9 1 0 0.000000 -1.606653 -1.488546 10 1 0 1.300129 -1.113043 1.261013 11 1 0 2.146593 -1.319309 -0.342957 12 1 0 1.300129 1.113043 1.261013 13 1 0 -2.146593 1.319309 -0.342957 14 1 0 -1.300129 1.113043 1.261013 15 1 0 -1.300129 -1.113043 1.261013 16 1 0 -2.146593 -1.319309 -0.342957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465873 3.6028277 2.2965798 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5639740709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543059364 A.U. after 7 cycles Convg = 0.6889D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000808402 -0.000159510 -0.000453991 2 6 -0.000292688 0.000444724 0.000391686 3 6 0.000452735 -0.000069705 -0.000821728 4 6 -0.000747297 -0.000524069 0.000227956 5 6 0.000196620 0.000629988 -0.000036317 6 6 -0.000391630 -0.000613873 0.000595693 7 1 -0.000026100 -0.000039876 -0.000069121 8 1 0.000026929 0.000152520 0.000011202 9 1 -0.000051540 0.000122810 0.000079840 10 1 0.000007553 0.000141420 -0.000228525 11 1 -0.000046287 -0.000047520 -0.000051463 12 1 -0.000265955 0.000037863 0.000010715 13 1 0.000055951 -0.000060594 0.000015714 14 1 -0.000017982 -0.000024749 0.000267104 15 1 0.000255526 0.000078808 0.000027864 16 1 0.000035764 -0.000068237 0.000033372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821728 RMS 0.000315553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000512040 RMS 0.000138795 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00576 0.00831 0.01388 0.01992 0.01994 Eigenvalues --- 0.03963 0.04050 0.05214 0.05324 0.05347 Eigenvalues --- 0.06047 0.06301 0.06458 0.06630 0.06729 Eigenvalues --- 0.07791 0.08165 0.08180 0.08315 0.08745 Eigenvalues --- 0.09700 0.09913 0.12176 0.14871 0.14899 Eigenvalues --- 0.15988 0.18777 0.19315 0.34322 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35273 0.38355 0.38733 0.40702 Eigenvalues --- 0.42199 0.436631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00288 0.00000 0.00000 -0.00288 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00288 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00288 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01038 0.00904 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00459 -0.00459 -0.00843 0.01038 -0.00904 A10 A11 A12 A13 A14 1 -0.00997 0.01352 0.00119 0.00843 -0.01352 A15 A16 A17 A18 A19 1 0.00997 0.00904 -0.01038 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00459 -0.00459 -0.00904 0.01038 0.00119 A25 A26 A27 A28 A29 1 0.00843 0.00997 -0.01352 -0.00843 0.01352 A30 D1 D2 D3 D4 1 -0.00997 -0.08313 -0.08215 -0.08845 -0.08748 D5 D6 D7 D8 D9 1 -0.09647 -0.08313 -0.08845 -0.09550 -0.08215 D10 D11 D12 D13 D14 1 -0.08748 0.20488 0.21171 0.20838 0.20838 D15 D16 D17 D18 D19 1 0.21520 0.21187 0.21171 0.21853 0.21520 D20 D21 D22 D23 D24 1 -0.09647 -0.09550 -0.08845 -0.08748 -0.08313 D25 D26 D27 D28 D29 1 -0.08215 -0.08845 -0.08313 -0.08748 -0.08215 D30 D31 D32 D33 D34 1 -0.09647 -0.09550 0.20488 0.21171 0.20838 D35 D36 D37 D38 D39 1 0.20838 0.21520 0.21187 0.21171 0.21853 D40 D41 D42 1 0.21520 -0.09647 -0.09550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00288 0.00000 0.00576 2 R2 0.00410 0.00000 0.00049 0.00831 3 R3 0.00301 0.00000 0.00000 0.01388 4 R4 -0.05291 -0.00288 -0.00019 0.01992 5 R5 0.00000 0.00000 0.00000 0.01994 6 R6 0.58407 0.00000 0.00000 0.03963 7 R7 -0.00410 0.00000 0.00000 0.04050 8 R8 -0.00301 0.00000 0.00000 0.05214 9 R9 -0.05291 0.00288 0.00012 0.05324 10 R10 -0.00301 0.00000 0.00000 0.05347 11 R11 -0.00410 0.00000 0.00027 0.06047 12 R12 0.05291 -0.00288 0.00000 0.06301 13 R13 0.00000 0.00000 0.00000 0.06458 14 R14 0.00301 0.00000 0.00000 0.06630 15 R15 0.00410 0.00000 0.00000 0.06729 16 R16 -0.58407 0.00000 0.00000 0.07791 17 A1 -0.04660 -0.01038 0.00005 0.08165 18 A2 -0.01484 0.00904 0.00000 0.08180 19 A3 -0.02143 -0.00119 0.00000 0.08315 20 A4 0.00000 0.00000 0.00000 0.08745 21 A5 -0.00621 0.00459 0.00007 0.09700 22 A6 0.00621 -0.00459 0.00000 0.09913 23 A7 -0.10920 -0.00843 -0.00070 0.12176 24 A8 0.04660 0.01038 0.00000 0.14871 25 A9 0.01484 -0.00904 0.00000 0.14899 26 A10 -0.04371 -0.00997 0.00000 0.15988 27 A11 0.00005 0.01352 0.00077 0.18777 28 A12 0.02143 0.00119 0.00000 0.19315 29 A13 -0.10920 0.00843 -0.00005 0.34322 30 A14 0.00005 -0.01352 0.00000 0.34437 31 A15 -0.04371 0.00997 0.00000 0.34437 32 A16 0.01484 0.00904 0.00000 0.34437 33 A17 0.04660 -0.01038 0.00000 0.34441 34 A18 0.02143 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00621 0.00459 0.00000 0.34598 37 A21 -0.00621 -0.00459 -0.00026 0.35273 38 A22 -0.01484 -0.00904 -0.00007 0.38355 39 A23 -0.04660 0.01038 0.00000 0.38733 40 A24 -0.02143 0.00119 0.00000 0.40702 41 A25 0.10920 0.00843 0.00000 0.42199 42 A26 0.04371 0.00997 -0.00042 0.43663 43 A27 -0.00005 -0.01352 0.000001000.00000 44 A28 0.10920 -0.00843 0.000001000.00000 45 A29 -0.00005 0.01352 0.000001000.00000 46 A30 0.04371 -0.00997 0.000001000.00000 47 D1 0.16424 -0.08313 0.000001000.00000 48 D2 0.16293 -0.08215 0.000001000.00000 49 D3 -0.00573 -0.08845 0.000001000.00000 50 D4 -0.00705 -0.08748 0.000001000.00000 51 D5 0.05439 -0.09647 0.000001000.00000 52 D6 0.16424 -0.08313 0.000001000.00000 53 D7 -0.00573 -0.08845 0.000001000.00000 54 D8 0.05307 -0.09550 0.000001000.00000 55 D9 0.16293 -0.08215 0.000001000.00000 56 D10 -0.00705 -0.08748 0.000001000.00000 57 D11 0.00000 0.20488 0.000001000.00000 58 D12 -0.00233 0.21171 0.000001000.00000 59 D13 0.01453 0.20838 0.000001000.00000 60 D14 -0.01453 0.20838 0.000001000.00000 61 D15 -0.01686 0.21520 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00233 0.21171 0.000001000.00000 64 D18 0.00000 0.21853 0.000001000.00000 65 D19 0.01686 0.21520 0.000001000.00000 66 D20 -0.05439 -0.09647 0.000001000.00000 67 D21 -0.05307 -0.09550 0.000001000.00000 68 D22 0.00573 -0.08845 0.000001000.00000 69 D23 0.00705 -0.08748 0.000001000.00000 70 D24 -0.16424 -0.08313 0.000001000.00000 71 D25 -0.16293 -0.08215 0.000001000.00000 72 D26 0.00573 -0.08845 0.000001000.00000 73 D27 -0.16424 -0.08313 0.000001000.00000 74 D28 0.00705 -0.08748 0.000001000.00000 75 D29 -0.16293 -0.08215 0.000001000.00000 76 D30 0.05439 -0.09647 0.000001000.00000 77 D31 0.05307 -0.09550 0.000001000.00000 78 D32 0.00000 0.20488 0.000001000.00000 79 D33 -0.00233 0.21171 0.000001000.00000 80 D34 0.01453 0.20838 0.000001000.00000 81 D35 -0.01453 0.20838 0.000001000.00000 82 D36 -0.01686 0.21520 0.000001000.00000 83 D37 0.00000 0.21187 0.000001000.00000 84 D38 0.00233 0.21171 0.000001000.00000 85 D39 0.00000 0.21853 0.000001000.00000 86 D40 0.01686 0.21520 0.000001000.00000 87 D41 -0.05439 -0.09647 0.000001000.00000 88 D42 -0.05307 -0.09550 0.000001000.00000 RFO step: Lambda0=5.757784748D-03 Lambda=-3.95208439D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555183 RMS(Int)= 0.00002780 Iteration 2 RMS(Cart)= 0.00002976 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 -0.00017 0.00000 -0.00125 -0.00257 2.63224 R2 2.05459 -0.00002 0.00000 -0.00031 -0.00031 2.05427 R3 2.05407 0.00004 0.00000 0.00026 0.01100 2.06508 R4 2.63481 -0.00017 0.00000 -0.00142 -0.00257 2.63224 R5 2.06224 -0.00013 0.00000 0.00034 0.00034 2.06257 R6 4.13188 0.00051 0.00000 0.02739 0.02876 4.16064 R7 2.05459 -0.00002 0.00000 -0.00031 -0.00031 2.05427 R8 2.05407 0.00004 0.00000 0.00026 0.01100 2.06508 R9 2.63481 -0.00017 0.00000 -0.00125 -0.00257 2.63224 R10 2.05407 0.00004 0.00000 0.00026 0.01100 2.06508 R11 2.05459 -0.00002 0.00000 -0.00031 -0.00031 2.05427 R12 2.63481 -0.00017 0.00000 -0.00142 -0.00257 2.63224 R13 2.06224 -0.00013 0.00000 0.00034 0.00034 2.06257 R14 2.05407 0.00004 0.00000 0.00026 0.01100 2.06508 R15 2.05459 -0.00002 0.00000 -0.00031 -0.00031 2.05427 R16 4.13188 0.00051 0.00000 0.02739 0.02876 4.16064 A1 2.08751 0.00000 0.00000 0.00018 -0.00012 2.08739 A2 2.07439 -0.00005 0.00000 0.00213 -0.00430 2.07009 A3 1.99283 0.00010 0.00000 0.00373 0.01301 2.00584 A4 2.12802 0.00039 0.00000 0.00398 0.00791 2.13594 A5 2.04500 -0.00019 0.00000 -0.00008 -0.00236 2.04264 A6 2.04500 -0.00019 0.00000 -0.00036 -0.00236 2.04264 A7 1.81124 -0.00004 0.00000 -0.00568 -0.00557 1.80567 A8 2.08751 0.00000 0.00000 0.00080 -0.00012 2.08739 A9 2.07439 -0.00005 0.00000 0.00159 -0.00430 2.07009 A10 1.78025 0.00012 0.00000 -0.00281 -0.00412 1.77612 A11 1.58901 -0.00018 0.00000 -0.00280 -0.00612 1.58289 A12 1.99283 0.00010 0.00000 0.00380 0.01301 2.00584 A13 1.81124 -0.00004 0.00000 -0.00517 -0.00557 1.80567 A14 1.58901 -0.00018 0.00000 -0.00361 -0.00612 1.58289 A15 1.78025 0.00012 0.00000 -0.00221 -0.00412 1.77612 A16 2.07439 -0.00005 0.00000 0.00213 -0.00430 2.07009 A17 2.08751 0.00000 0.00000 0.00018 -0.00012 2.08739 A18 1.99283 0.00010 0.00000 0.00373 0.01301 2.00584 A19 2.12802 0.00039 0.00000 0.00398 0.00791 2.13594 A20 2.04500 -0.00019 0.00000 -0.00008 -0.00236 2.04264 A21 2.04500 -0.00019 0.00000 -0.00036 -0.00236 2.04264 A22 2.07439 -0.00005 0.00000 0.00159 -0.00430 2.07009 A23 2.08751 0.00000 0.00000 0.00080 -0.00012 2.08739 A24 1.99283 0.00010 0.00000 0.00380 0.01301 2.00584 A25 1.81124 -0.00004 0.00000 -0.00517 -0.00557 1.80567 A26 1.78025 0.00012 0.00000 -0.00221 -0.00412 1.77612 A27 1.58901 -0.00018 0.00000 -0.00361 -0.00612 1.58289 A28 1.81124 -0.00004 0.00000 -0.00568 -0.00557 1.80567 A29 1.58901 -0.00018 0.00000 -0.00280 -0.00612 1.58289 A30 1.78025 0.00012 0.00000 -0.00281 -0.00412 1.77612 D1 3.07993 -0.00003 0.00000 -0.00006 -0.00188 3.07805 D2 0.32925 -0.00004 0.00000 -0.01011 -0.01056 0.31869 D3 -0.61461 0.00010 0.00000 0.01301 0.01929 -0.59532 D4 2.91789 0.00009 0.00000 0.00296 0.01062 2.92851 D5 -1.11334 0.00015 0.00000 -0.01213 -0.00732 -1.12066 D6 -3.07993 0.00003 0.00000 -0.00493 0.00188 -3.07805 D7 0.61461 -0.00010 0.00000 -0.01831 -0.01929 0.59532 D8 1.63735 0.00016 0.00000 -0.00202 0.00136 1.63870 D9 -0.32925 0.00004 0.00000 0.00518 0.01056 -0.31869 D10 -2.91789 -0.00009 0.00000 -0.00821 -0.01062 -2.92851 D11 0.00000 0.00000 0.00000 0.00614 0.00000 0.00000 D12 2.09604 -0.00011 0.00000 0.00646 -0.00711 2.08892 D13 -2.17991 -0.00004 0.00000 0.00916 0.00432 -2.17560 D14 2.17991 0.00004 0.00000 0.00334 -0.00432 2.17560 D15 -2.00723 -0.00007 0.00000 0.00366 -0.01143 -2.01866 D16 0.00000 0.00000 0.00000 0.00635 0.00000 0.00000 D17 -2.09604 0.00011 0.00000 0.00624 0.00711 -2.08892 D18 0.00000 0.00000 0.00000 0.00655 0.00000 0.00000 D19 2.00723 0.00007 0.00000 0.00925 0.01143 2.01866 D20 1.11334 -0.00015 0.00000 0.00634 0.00732 1.12066 D21 -1.63735 -0.00016 0.00000 -0.00371 -0.00136 -1.63870 D22 -0.61461 0.00010 0.00000 0.01301 0.01929 -0.59532 D23 2.91789 0.00009 0.00000 0.00296 0.01062 2.92851 D24 3.07993 -0.00003 0.00000 -0.00006 -0.00188 3.07805 D25 0.32925 -0.00004 0.00000 -0.01011 -0.01056 0.31869 D26 0.61461 -0.00010 0.00000 -0.01831 -0.01929 0.59532 D27 -3.07993 0.00003 0.00000 -0.00493 0.00188 -3.07805 D28 -2.91789 -0.00009 0.00000 -0.00821 -0.01062 -2.92851 D29 -0.32925 0.00004 0.00000 0.00518 0.01056 -0.31869 D30 1.11334 -0.00015 0.00000 0.00634 0.00732 1.12066 D31 -1.63735 -0.00016 0.00000 -0.00371 -0.00136 -1.63870 D32 0.00000 0.00000 0.00000 0.00614 0.00000 0.00000 D33 -2.09604 0.00011 0.00000 0.00624 0.00711 -2.08892 D34 2.17991 0.00004 0.00000 0.00334 -0.00432 2.17560 D35 -2.17991 -0.00004 0.00000 0.00916 0.00432 -2.17560 D36 2.00723 0.00007 0.00000 0.00925 0.01143 2.01866 D37 0.00000 0.00000 0.00000 0.00635 0.00000 0.00000 D38 2.09604 -0.00011 0.00000 0.00646 -0.00711 2.08892 D39 0.00000 0.00000 0.00000 0.00655 0.00000 0.00000 D40 -2.00723 -0.00007 0.00000 0.00366 -0.01143 -2.01866 D41 -1.11334 0.00015 0.00000 -0.01213 -0.00732 -1.12066 D42 1.63735 0.00016 0.00000 -0.00202 0.00136 1.63870 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.016298 0.001800 NO RMS Displacement 0.005359 0.001200 NO Predicted change in Energy= 1.077691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592373 -0.302347 1.079230 2 6 0 2.040995 -0.558562 -0.173993 3 6 0 0.920903 0.119694 -0.648965 4 6 0 -0.672837 -0.483738 0.745100 5 6 0 -0.022043 -1.339682 1.630572 6 6 0 0.998633 -0.905778 2.473295 7 1 0 3.430733 -0.899333 1.429214 8 1 0 2.262052 -1.527828 -0.624498 9 1 0 -0.061014 -2.407402 1.407518 10 1 0 0.948700 0.108783 2.876240 11 1 0 1.516119 -1.624256 3.103951 12 1 0 2.561570 0.719458 1.465442 13 1 0 0.492412 -0.157418 -1.608826 14 1 0 0.786467 1.167665 -0.369904 15 1 0 -0.826404 0.556990 1.040894 16 1 0 -1.422202 -0.882340 0.065911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392923 0.000000 3 C 2.441022 1.392923 0.000000 4 C 3.287270 2.866219 2.201716 0.000000 5 C 2.866219 2.850041 2.866219 1.392923 0.000000 6 C 2.201716 2.866219 3.287270 2.441022 1.392923 7 H 1.087074 2.148900 3.414160 4.180911 3.486562 8 H 2.124525 1.091466 2.124525 3.402865 3.215249 9 H 3.402865 3.215249 3.402865 2.124525 1.091466 10 H 2.469804 3.307927 3.525332 2.742667 2.142915 11 H 2.646745 3.486562 4.180911 3.414160 2.148900 12 H 1.092791 2.142915 2.742667 3.525332 3.307927 13 H 3.414160 2.148900 1.087074 2.646745 3.486562 14 H 2.742667 2.142915 1.092791 2.469804 3.307927 15 H 3.525332 3.307927 2.469804 1.092791 2.142915 16 H 4.180911 3.486562 2.646745 1.087074 2.148900 6 7 8 9 10 6 C 0.000000 7 H 2.646745 0.000000 8 H 3.402865 2.445108 0.000000 9 H 2.124525 3.803556 3.209263 0.000000 10 H 1.092791 3.044778 4.081489 3.083481 0.000000 11 H 1.087074 2.644996 3.803556 2.445108 1.837727 12 H 2.469804 1.837727 3.083481 4.081489 2.228144 13 H 4.180911 4.291137 2.445108 3.803556 4.516069 14 H 3.525332 3.808077 3.083481 4.081489 3.418334 15 H 2.742667 4.516069 4.081489 3.083481 2.592369 16 H 3.414160 5.040819 3.803556 2.445108 3.808077 11 12 13 14 15 11 H 0.000000 12 H 3.044778 0.000000 13 H 5.040819 3.808077 0.000000 14 H 4.516069 2.592369 1.837727 0.000000 15 H 3.808077 3.418334 3.044778 2.228144 0.000000 16 H 4.291137 4.516069 2.644996 3.044778 1.837727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220511 1.100858 0.176668 2 6 0 0.000000 1.425020 -0.411129 3 6 0 -1.220511 1.100858 0.176668 4 6 0 -1.220511 -1.100858 0.176668 5 6 0 0.000000 -1.425020 -0.411129 6 6 0 1.220511 -1.100858 0.176668 7 1 0 2.145568 1.322498 -0.349519 8 1 0 0.000000 1.604632 -1.487715 9 1 0 0.000000 -1.604632 -1.487715 10 1 0 1.296185 -1.114072 1.266756 11 1 0 2.145568 -1.322498 -0.349519 12 1 0 1.296185 1.114072 1.266756 13 1 0 -2.145568 1.322498 -0.349519 14 1 0 -1.296185 1.114072 1.266756 15 1 0 -1.296185 -1.114072 1.266756 16 1 0 -2.145568 -1.322498 -0.349519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407210 3.5811267 2.2869361 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2518580462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.542963299 A.U. after 8 cycles Convg = 0.6314D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667487 0.003627386 0.000867345 2 6 0.000327699 -0.000929676 -0.000543978 3 6 -0.000023625 0.003464813 0.001533059 4 6 0.000031646 0.003485741 0.001484712 5 6 -0.000145477 -0.001108833 -0.000130084 6 6 -0.000612216 0.003648314 0.000818998 7 1 0.000134874 0.000736311 0.000238305 8 1 0.000095229 0.000154450 -0.000054385 9 1 -0.000115703 0.000074586 0.000130120 10 1 0.000667024 -0.003945792 -0.000804579 11 1 -0.000080179 0.000654886 0.000426415 12 1 0.000796111 -0.003896916 -0.000917493 13 1 -0.000048315 0.000782565 0.000048899 14 1 0.000016436 -0.003700051 -0.001723628 15 1 -0.000112651 -0.003748927 -0.001610714 16 1 -0.000263368 0.000701141 0.000237008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945792 RMS 0.001640279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003990474 RMS 0.000887119 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00575 0.00911 0.01399 0.01728 0.01986 Eigenvalues --- 0.03987 0.04016 0.05221 0.05375 0.05385 Eigenvalues --- 0.06171 0.06344 0.06442 0.06592 0.06720 Eigenvalues --- 0.07807 0.08163 0.08215 0.08301 0.08745 Eigenvalues --- 0.09698 0.09850 0.10820 0.14932 0.14955 Eigenvalues --- 0.15894 0.18372 0.19320 0.34316 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35125 0.38758 0.38897 0.40728 Eigenvalues --- 0.42221 0.435541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00286 0.00000 0.00000 -0.00286 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00286 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00286 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01046 0.00917 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00445 -0.00445 -0.00847 0.01046 -0.00917 A10 A11 A12 A13 A14 1 -0.01006 0.01355 0.00119 0.00847 -0.01355 A15 A16 A17 A18 A19 1 0.01006 0.00917 -0.01046 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00445 -0.00445 -0.00917 0.01046 0.00119 A25 A26 A27 A28 A29 1 0.00847 0.01006 -0.01355 -0.00847 0.01355 A30 D1 D2 D3 D4 1 -0.01006 -0.08284 -0.08193 -0.08820 -0.08728 D5 D6 D7 D8 D9 1 -0.09632 -0.08284 -0.08820 -0.09541 -0.08193 D10 D11 D12 D13 D14 1 -0.08728 0.20476 0.21174 0.20844 0.20844 D15 D16 D17 D18 D19 1 0.21542 0.21213 0.21174 0.21871 0.21542 D20 D21 D22 D23 D24 1 -0.09632 -0.09541 -0.08820 -0.08728 -0.08284 D25 D26 D27 D28 D29 1 -0.08193 -0.08820 -0.08284 -0.08728 -0.08193 D30 D31 D32 D33 D34 1 -0.09632 -0.09541 0.20476 0.21174 0.20844 D35 D36 D37 D38 D39 1 0.20844 0.21542 0.21213 0.21174 0.21871 D40 D41 D42 1 0.21542 -0.09632 -0.09541 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05291 0.00286 0.00000 0.00575 2 R2 0.00409 0.00000 -0.00005 0.00911 3 R3 0.00301 0.00000 0.00000 0.01399 4 R4 -0.05291 -0.00286 0.00021 0.01728 5 R5 0.00000 0.00000 0.00000 0.01986 6 R6 0.58417 0.00000 0.00000 0.03987 7 R7 -0.00409 0.00000 0.00000 0.04016 8 R8 -0.00301 0.00000 0.00000 0.05221 9 R9 -0.05291 0.00286 0.00000 0.05375 10 R10 -0.00301 0.00000 -0.00173 0.05385 11 R11 -0.00409 0.00000 0.00006 0.06171 12 R12 0.05291 -0.00286 0.00000 0.06344 13 R13 0.00000 0.00000 0.00000 0.06442 14 R14 0.00301 0.00000 0.00000 0.06592 15 R15 0.00409 0.00000 0.00000 0.06720 16 R16 -0.58417 0.00000 0.00000 0.07807 17 A1 -0.04556 -0.01046 0.00000 0.08163 18 A2 -0.01375 0.00917 -0.00044 0.08215 19 A3 -0.02093 -0.00119 0.00000 0.08301 20 A4 0.00000 0.00000 0.00000 0.08745 21 A5 -0.00631 0.00445 0.00037 0.09698 22 A6 0.00631 -0.00445 0.00000 0.09850 23 A7 -0.10929 -0.00847 0.00063 0.10820 24 A8 0.04556 0.01046 0.00000 0.14932 25 A9 0.01375 -0.00917 0.00000 0.14955 26 A10 -0.04395 -0.01006 0.00000 0.15894 27 A11 -0.00019 0.01355 -0.00151 0.18372 28 A12 0.02093 0.00119 0.00000 0.19320 29 A13 -0.10929 0.00847 0.00105 0.34316 30 A14 -0.00019 -0.01355 0.00000 0.34437 31 A15 -0.04395 0.01006 0.00000 0.34437 32 A16 0.01375 0.00917 0.00000 0.34437 33 A17 0.04556 -0.01046 0.00000 0.34441 34 A18 0.02093 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00631 0.00445 0.00000 0.34598 37 A21 -0.00631 -0.00445 0.00187 0.35125 38 A22 -0.01375 -0.00917 0.00000 0.38758 39 A23 -0.04556 0.01046 -0.00755 0.38897 40 A24 -0.02093 0.00119 0.00000 0.40728 41 A25 0.10929 0.00847 0.00000 0.42221 42 A26 0.04395 0.01006 -0.00127 0.43554 43 A27 0.00019 -0.01355 0.000001000.00000 44 A28 0.10929 -0.00847 0.000001000.00000 45 A29 0.00019 0.01355 0.000001000.00000 46 A30 0.04395 -0.01006 0.000001000.00000 47 D1 0.16442 -0.08284 0.000001000.00000 48 D2 0.16313 -0.08193 0.000001000.00000 49 D3 -0.00575 -0.08820 0.000001000.00000 50 D4 -0.00704 -0.08728 0.000001000.00000 51 D5 0.05412 -0.09632 0.000001000.00000 52 D6 0.16442 -0.08284 0.000001000.00000 53 D7 -0.00575 -0.08820 0.000001000.00000 54 D8 0.05282 -0.09541 0.000001000.00000 55 D9 0.16313 -0.08193 0.000001000.00000 56 D10 -0.00704 -0.08728 0.000001000.00000 57 D11 0.00000 0.20476 0.000001000.00000 58 D12 -0.00220 0.21174 0.000001000.00000 59 D13 0.01428 0.20844 0.000001000.00000 60 D14 -0.01428 0.20844 0.000001000.00000 61 D15 -0.01648 0.21542 0.000001000.00000 62 D16 0.00000 0.21213 0.000001000.00000 63 D17 0.00220 0.21174 0.000001000.00000 64 D18 0.00000 0.21871 0.000001000.00000 65 D19 0.01648 0.21542 0.000001000.00000 66 D20 -0.05412 -0.09632 0.000001000.00000 67 D21 -0.05282 -0.09541 0.000001000.00000 68 D22 0.00575 -0.08820 0.000001000.00000 69 D23 0.00704 -0.08728 0.000001000.00000 70 D24 -0.16442 -0.08284 0.000001000.00000 71 D25 -0.16313 -0.08193 0.000001000.00000 72 D26 0.00575 -0.08820 0.000001000.00000 73 D27 -0.16442 -0.08284 0.000001000.00000 74 D28 0.00704 -0.08728 0.000001000.00000 75 D29 -0.16313 -0.08193 0.000001000.00000 76 D30 0.05412 -0.09632 0.000001000.00000 77 D31 0.05282 -0.09541 0.000001000.00000 78 D32 0.00000 0.20476 0.000001000.00000 79 D33 -0.00220 0.21174 0.000001000.00000 80 D34 0.01428 0.20844 0.000001000.00000 81 D35 -0.01428 0.20844 0.000001000.00000 82 D36 -0.01648 0.21542 0.000001000.00000 83 D37 0.00000 0.21213 0.000001000.00000 84 D38 0.00220 0.21174 0.000001000.00000 85 D39 0.00000 0.21871 0.000001000.00000 86 D40 0.01648 0.21542 0.000001000.00000 87 D41 -0.05412 -0.09632 0.000001000.00000 88 D42 -0.05282 -0.09541 0.000001000.00000 RFO step: Lambda0=5.748123471D-03 Lambda=-2.41304479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00438329 RMS(Int)= 0.00001606 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00046 0.00000 0.00115 0.00052 2.63276 R2 2.05427 -0.00022 0.00000 -0.00005 -0.00005 2.05422 R3 2.06508 -0.00399 0.00000 -0.01060 -0.00549 2.05959 R4 2.63224 0.00046 0.00000 0.00107 0.00052 2.63276 R5 2.06257 -0.00010 0.00000 -0.00020 -0.00020 2.06237 R6 4.16064 0.00044 0.00000 0.00244 0.00309 4.16373 R7 2.05427 -0.00022 0.00000 -0.00005 -0.00005 2.05422 R8 2.06508 -0.00399 0.00000 -0.01060 -0.00549 2.05959 R9 2.63224 0.00046 0.00000 0.00115 0.00052 2.63276 R10 2.06508 -0.00399 0.00000 -0.01060 -0.00549 2.05959 R11 2.05427 -0.00022 0.00000 -0.00005 -0.00005 2.05422 R12 2.63224 0.00046 0.00000 0.00107 0.00052 2.63276 R13 2.06257 -0.00010 0.00000 -0.00020 -0.00020 2.06237 R14 2.06508 -0.00399 0.00000 -0.01060 -0.00549 2.05959 R15 2.05427 -0.00022 0.00000 -0.00005 -0.00005 2.05422 R16 4.16064 0.00044 0.00000 0.00244 0.00309 4.16373 A1 2.08739 0.00011 0.00000 0.00044 0.00031 2.08770 A2 2.07009 0.00032 0.00000 0.00612 0.00306 2.07315 A3 2.00584 -0.00051 0.00000 -0.00865 -0.00422 2.00162 A4 2.13594 -0.00038 0.00000 -0.00287 -0.00099 2.13494 A5 2.04264 0.00019 0.00000 0.00210 0.00102 2.04366 A6 2.04264 0.00019 0.00000 0.00197 0.00102 2.04366 A7 1.80567 0.00011 0.00000 0.00041 0.00045 1.80612 A8 2.08739 0.00011 0.00000 0.00074 0.00031 2.08770 A9 2.07009 0.00032 0.00000 0.00586 0.00306 2.07315 A10 1.77612 0.00006 0.00000 0.00225 0.00163 1.77775 A11 1.58289 -0.00006 0.00000 0.00093 -0.00066 1.58223 A12 2.00584 -0.00051 0.00000 -0.00862 -0.00422 2.00162 A13 1.80567 0.00011 0.00000 0.00065 0.00045 1.80612 A14 1.58289 -0.00006 0.00000 0.00054 -0.00066 1.58223 A15 1.77612 0.00006 0.00000 0.00254 0.00163 1.77775 A16 2.07009 0.00032 0.00000 0.00612 0.00306 2.07315 A17 2.08739 0.00011 0.00000 0.00044 0.00031 2.08770 A18 2.00584 -0.00051 0.00000 -0.00865 -0.00422 2.00162 A19 2.13594 -0.00038 0.00000 -0.00287 -0.00099 2.13494 A20 2.04264 0.00019 0.00000 0.00210 0.00102 2.04366 A21 2.04264 0.00019 0.00000 0.00197 0.00102 2.04366 A22 2.07009 0.00032 0.00000 0.00586 0.00306 2.07315 A23 2.08739 0.00011 0.00000 0.00074 0.00031 2.08770 A24 2.00584 -0.00051 0.00000 -0.00862 -0.00422 2.00162 A25 1.80567 0.00011 0.00000 0.00065 0.00045 1.80612 A26 1.77612 0.00006 0.00000 0.00254 0.00163 1.77775 A27 1.58289 -0.00006 0.00000 0.00054 -0.00066 1.58223 A28 1.80567 0.00011 0.00000 0.00041 0.00045 1.80612 A29 1.58289 -0.00006 0.00000 0.00093 -0.00066 1.58223 A30 1.77612 0.00006 0.00000 0.00225 0.00163 1.77775 D1 3.07805 0.00019 0.00000 0.00299 0.00212 3.08016 D2 0.31869 0.00013 0.00000 -0.00104 -0.00126 0.31743 D3 -0.59532 -0.00011 0.00000 -0.00385 -0.00087 -0.59619 D4 2.92851 -0.00017 0.00000 -0.00788 -0.00424 2.92426 D5 -1.12066 0.00001 0.00000 -0.00189 0.00040 -1.12026 D6 -3.07805 -0.00019 0.00000 -0.00536 -0.00212 -3.08016 D7 0.59532 0.00011 0.00000 0.00133 0.00087 0.59619 D8 1.63870 0.00008 0.00000 0.00216 0.00377 1.64247 D9 -0.31869 -0.00013 0.00000 -0.00130 0.00126 -0.31743 D10 -2.92851 0.00017 0.00000 0.00539 0.00424 -2.92426 D11 0.00000 0.00000 0.00000 0.00293 0.00000 0.00000 D12 2.08892 0.00033 0.00000 0.00954 0.00306 2.09199 D13 -2.17560 -0.00020 0.00000 0.00106 -0.00124 -2.17684 D14 2.17560 0.00020 0.00000 0.00490 0.00124 2.17684 D15 -2.01866 0.00053 0.00000 0.01151 0.00431 -2.01435 D16 0.00000 0.00000 0.00000 0.00303 0.00000 0.00000 D17 -2.08892 -0.00033 0.00000 -0.00349 -0.00306 -2.09199 D18 0.00000 0.00000 0.00000 0.00313 0.00000 0.00000 D19 2.01866 -0.00053 0.00000 -0.00535 -0.00431 2.01435 D20 1.12066 -0.00001 0.00000 -0.00086 -0.00040 1.12026 D21 -1.63870 -0.00008 0.00000 -0.00489 -0.00377 -1.64247 D22 -0.59532 -0.00011 0.00000 -0.00385 -0.00087 -0.59619 D23 2.92851 -0.00017 0.00000 -0.00788 -0.00424 2.92426 D24 3.07805 0.00019 0.00000 0.00299 0.00212 3.08016 D25 0.31869 0.00013 0.00000 -0.00104 -0.00126 0.31743 D26 0.59532 0.00011 0.00000 0.00133 0.00087 0.59619 D27 -3.07805 -0.00019 0.00000 -0.00536 -0.00212 -3.08016 D28 -2.92851 0.00017 0.00000 0.00539 0.00424 -2.92426 D29 -0.31869 -0.00013 0.00000 -0.00130 0.00126 -0.31743 D30 1.12066 -0.00001 0.00000 -0.00086 -0.00040 1.12026 D31 -1.63870 -0.00008 0.00000 -0.00489 -0.00377 -1.64247 D32 0.00000 0.00000 0.00000 0.00293 0.00000 0.00000 D33 -2.08892 -0.00033 0.00000 -0.00349 -0.00306 -2.09199 D34 2.17560 0.00020 0.00000 0.00490 0.00124 2.17684 D35 -2.17560 -0.00020 0.00000 0.00106 -0.00124 -2.17684 D36 2.01866 -0.00053 0.00000 -0.00535 -0.00431 2.01435 D37 0.00000 0.00000 0.00000 0.00303 0.00000 0.00000 D38 2.08892 0.00033 0.00000 0.00954 0.00306 2.09199 D39 0.00000 0.00000 0.00000 0.00313 0.00000 0.00000 D40 -2.01866 0.00053 0.00000 0.01151 0.00431 -2.01435 D41 -1.12066 0.00001 0.00000 -0.00189 0.00040 -1.12026 D42 1.63870 0.00008 0.00000 0.00216 0.00377 1.64247 Item Value Threshold Converged? Maximum Force 0.003990 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.007447 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-9.227188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.592933 -0.302437 1.078539 2 6 0 2.042146 -0.558926 -0.175196 3 6 0 0.921587 0.119572 -0.649528 4 6 0 -0.673338 -0.484308 0.745573 5 6 0 -0.023056 -1.340866 1.631263 6 6 0 0.998008 -0.906317 2.473640 7 1 0 3.432742 -0.897464 1.428295 8 1 0 2.265992 -1.526378 -0.627955 9 1 0 -0.064948 -2.408933 1.410948 10 1 0 0.950769 0.105043 2.877094 11 1 0 1.514439 -1.623784 3.106259 12 1 0 2.563737 0.715755 1.466210 13 1 0 0.493870 -0.155410 -1.610315 14 1 0 0.784981 1.164885 -0.372914 15 1 0 -0.827988 0.554173 1.037971 16 1 0 -1.424433 -0.881729 0.067649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393199 0.000000 3 C 2.440840 1.393199 0.000000 4 C 3.288231 2.868316 2.203353 0.000000 5 C 2.868316 2.853031 2.868316 1.393199 0.000000 6 C 2.203353 2.868316 3.288231 2.440840 1.393199 7 H 1.087046 2.149314 3.414324 4.182906 3.490035 8 H 2.125333 1.091357 2.125333 3.407661 3.221525 9 H 3.407661 3.221525 3.407661 2.125333 1.091357 10 H 2.469321 3.308842 3.526773 2.743800 2.142681 11 H 2.649671 3.490035 4.182906 3.414324 2.149314 12 H 1.089888 2.142681 2.743800 3.526773 3.308842 13 H 3.414324 2.149314 1.087046 2.649671 3.490035 14 H 2.743800 2.142681 1.089888 2.469321 3.308842 15 H 3.526773 3.308842 2.469321 1.089888 2.142681 16 H 4.182906 3.490035 2.649671 1.087046 2.149314 6 7 8 9 10 6 C 0.000000 7 H 2.649671 0.000000 8 H 3.407661 2.446426 0.000000 9 H 2.125333 3.810338 3.220141 0.000000 10 H 1.089888 3.043720 4.083713 3.082424 0.000000 11 H 1.087046 2.650092 3.810338 2.446426 1.832781 12 H 2.469321 1.832781 3.082424 4.083713 2.228280 13 H 4.182906 4.291942 2.446426 3.810338 4.518122 14 H 3.526773 3.808974 3.082424 4.083713 3.422470 15 H 2.743800 4.518122 4.083713 3.082424 2.597704 16 H 3.414324 5.044180 3.810338 2.446426 3.808974 11 12 13 14 15 11 H 0.000000 12 H 3.043720 0.000000 13 H 5.044180 3.808974 0.000000 14 H 4.518122 2.597704 1.832781 0.000000 15 H 3.808974 3.422470 3.043720 2.228280 0.000000 16 H 4.291942 4.518122 2.650092 3.043720 1.832781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220420 1.101677 0.176902 2 6 0 0.000000 1.426516 -0.411364 3 6 0 -1.220420 1.101677 0.176902 4 6 0 -1.220420 -1.101677 0.176902 5 6 0 0.000000 -1.426516 -0.411364 6 6 0 1.220420 -1.101677 0.176902 7 1 0 2.145971 1.325046 -0.347626 8 1 0 0.000000 1.610071 -1.487175 9 1 0 0.000000 -1.610071 -1.487175 10 1 0 1.298852 -1.114140 1.263893 11 1 0 2.145971 -1.325046 -0.347626 12 1 0 1.298852 1.114140 1.263893 13 1 0 -2.145971 1.325046 -0.347626 14 1 0 -1.298852 1.114140 1.263893 15 1 0 -1.298852 -1.114140 1.263893 16 1 0 -2.145971 -1.325046 -0.347626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409120 3.5754819 2.2840820 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2042285366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543058273 A.U. after 8 cycles Convg = 0.3341D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315342 0.001777984 0.000336567 2 6 0.000179104 -0.000343734 -0.000257168 3 6 0.000075029 0.001679417 0.000740185 4 6 0.000008536 0.001654241 0.000798348 5 6 -0.000107936 -0.000452415 -0.000006090 6 6 -0.000381835 0.001752808 0.000394729 7 1 0.000080227 0.000413110 0.000152946 8 1 -0.000003085 0.000095217 0.000026236 9 1 -0.000013583 0.000091242 0.000035419 10 1 0.000359083 -0.002019187 -0.000460843 11 1 -0.000027563 0.000372298 0.000247231 12 1 0.000361523 -0.002018263 -0.000462978 13 1 -0.000045481 0.000444851 0.000022971 14 1 -0.000006482 -0.001925343 -0.000843472 15 1 -0.000008922 -0.001926267 -0.000841337 16 1 -0.000153272 0.000404039 0.000117257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019187 RMS 0.000821885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002059860 RMS 0.000456781 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00574 0.00840 0.01398 0.01747 0.01984 Eigenvalues --- 0.03982 0.04013 0.05212 0.05368 0.05382 Eigenvalues --- 0.06193 0.06342 0.06441 0.06588 0.06717 Eigenvalues --- 0.07796 0.08164 0.08178 0.08306 0.08750 Eigenvalues --- 0.09488 0.09859 0.10629 0.14946 0.14969 Eigenvalues --- 0.15901 0.18415 0.19311 0.34297 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35168 0.37666 0.38760 0.40724 Eigenvalues --- 0.42219 0.432871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00286 0.00000 0.00000 -0.00286 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00286 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00286 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01042 0.00915 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.00843 0.01042 -0.00915 A10 A11 A12 A13 A14 1 -0.01006 0.01357 0.00119 0.00843 -0.01357 A15 A16 A17 A18 A19 1 0.01006 0.00915 -0.01042 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00442 -0.00442 -0.00915 0.01042 0.00119 A25 A26 A27 A28 A29 1 0.00843 0.01006 -0.01357 -0.00843 0.01357 A30 D1 D2 D3 D4 1 -0.01006 -0.08282 -0.08192 -0.08813 -0.08723 D5 D6 D7 D8 D9 1 -0.09629 -0.08282 -0.08813 -0.09539 -0.08192 D10 D11 D12 D13 D14 1 -0.08723 0.20484 0.21178 0.20847 0.20847 D15 D16 D17 D18 D19 1 0.21541 0.21209 0.21178 0.21872 0.21541 D20 D21 D22 D23 D24 1 -0.09629 -0.09539 -0.08813 -0.08723 -0.08282 D25 D26 D27 D28 D29 1 -0.08192 -0.08813 -0.08282 -0.08723 -0.08192 D30 D31 D32 D33 D34 1 -0.09629 -0.09539 0.20484 0.21178 0.20847 D35 D36 D37 D38 D39 1 0.20847 0.21541 0.21209 0.21178 0.21872 D40 D41 D42 1 0.21541 -0.09629 -0.09539 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05292 0.00286 0.00000 0.00574 2 R2 0.00410 0.00000 0.00006 0.00840 3 R3 0.00301 0.00000 0.00000 0.01398 4 R4 -0.05292 -0.00286 0.00014 0.01747 5 R5 0.00000 0.00000 0.00000 0.01984 6 R6 0.58415 0.00000 0.00000 0.03982 7 R7 -0.00410 0.00000 0.00000 0.04013 8 R8 -0.00301 0.00000 0.00000 0.05212 9 R9 -0.05292 0.00286 0.00000 0.05368 10 R10 -0.00301 0.00000 -0.00097 0.05382 11 R11 -0.00410 0.00000 0.00005 0.06193 12 R12 0.05292 -0.00286 0.00000 0.06342 13 R13 0.00000 0.00000 0.00000 0.06441 14 R14 0.00301 0.00000 0.00000 0.06588 15 R15 0.00410 0.00000 0.00000 0.06717 16 R16 -0.58415 0.00000 0.00000 0.07796 17 A1 -0.04574 -0.01042 0.00000 0.08164 18 A2 -0.01379 0.00915 -0.00022 0.08178 19 A3 -0.02089 -0.00119 0.00000 0.08306 20 A4 0.00000 0.00000 0.00000 0.08750 21 A5 -0.00632 0.00442 0.00014 0.09488 22 A6 0.00632 -0.00442 0.00000 0.09859 23 A7 -0.10926 -0.00843 0.00035 0.10629 24 A8 0.04574 0.01042 0.00000 0.14946 25 A9 0.01379 -0.00915 0.00000 0.14969 26 A10 -0.04387 -0.01006 0.00000 0.15901 27 A11 0.00004 0.01357 -0.00071 0.18415 28 A12 0.02089 0.00119 0.00000 0.19311 29 A13 -0.10926 0.00843 0.00067 0.34297 30 A14 0.00004 -0.01357 0.00000 0.34437 31 A15 -0.04387 0.01006 0.00000 0.34437 32 A16 0.01379 0.00915 0.00000 0.34437 33 A17 0.04574 -0.01042 0.00000 0.34441 34 A18 0.02089 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00632 0.00442 0.00000 0.34598 37 A21 -0.00632 -0.00442 0.00077 0.35168 38 A22 -0.01379 -0.00915 -0.00395 0.37666 39 A23 -0.04574 0.01042 0.00000 0.38760 40 A24 -0.02089 0.00119 0.00000 0.40724 41 A25 0.10926 0.00843 0.00000 0.42219 42 A26 0.04387 0.01006 -0.00027 0.43287 43 A27 -0.00004 -0.01357 0.000001000.00000 44 A28 0.10926 -0.00843 0.000001000.00000 45 A29 -0.00004 0.01357 0.000001000.00000 46 A30 0.04387 -0.01006 0.000001000.00000 47 D1 0.16441 -0.08282 0.000001000.00000 48 D2 0.16312 -0.08192 0.000001000.00000 49 D3 -0.00585 -0.08813 0.000001000.00000 50 D4 -0.00714 -0.08723 0.000001000.00000 51 D5 0.05416 -0.09629 0.000001000.00000 52 D6 0.16441 -0.08282 0.000001000.00000 53 D7 -0.00585 -0.08813 0.000001000.00000 54 D8 0.05287 -0.09539 0.000001000.00000 55 D9 0.16312 -0.08192 0.000001000.00000 56 D10 -0.00714 -0.08723 0.000001000.00000 57 D11 0.00000 0.20484 0.000001000.00000 58 D12 -0.00214 0.21178 0.000001000.00000 59 D13 0.01442 0.20847 0.000001000.00000 60 D14 -0.01442 0.20847 0.000001000.00000 61 D15 -0.01655 0.21541 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00214 0.21178 0.000001000.00000 64 D18 0.00000 0.21872 0.000001000.00000 65 D19 0.01655 0.21541 0.000001000.00000 66 D20 -0.05416 -0.09629 0.000001000.00000 67 D21 -0.05287 -0.09539 0.000001000.00000 68 D22 0.00585 -0.08813 0.000001000.00000 69 D23 0.00714 -0.08723 0.000001000.00000 70 D24 -0.16441 -0.08282 0.000001000.00000 71 D25 -0.16312 -0.08192 0.000001000.00000 72 D26 0.00585 -0.08813 0.000001000.00000 73 D27 -0.16441 -0.08282 0.000001000.00000 74 D28 0.00714 -0.08723 0.000001000.00000 75 D29 -0.16312 -0.08192 0.000001000.00000 76 D30 0.05416 -0.09629 0.000001000.00000 77 D31 0.05287 -0.09539 0.000001000.00000 78 D32 0.00000 0.20484 0.000001000.00000 79 D33 -0.00214 0.21178 0.000001000.00000 80 D34 0.01442 0.20847 0.000001000.00000 81 D35 -0.01442 0.20847 0.000001000.00000 82 D36 -0.01655 0.21541 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 0.00214 0.21178 0.000001000.00000 85 D39 0.00000 0.21872 0.000001000.00000 86 D40 0.01655 0.21541 0.000001000.00000 87 D41 -0.05416 -0.09629 0.000001000.00000 88 D42 -0.05287 -0.09539 0.000001000.00000 RFO step: Lambda0=5.744627293D-03 Lambda=-6.83038994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267627 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00016 0.00000 0.00011 0.00017 2.63294 R2 2.05422 -0.00011 0.00000 -0.00007 -0.00007 2.05415 R3 2.05959 -0.00206 0.00000 -0.00576 -0.00626 2.05333 R4 2.63276 0.00016 0.00000 0.00012 0.00017 2.63294 R5 2.06237 -0.00010 0.00000 -0.00040 -0.00040 2.06197 R6 4.16373 0.00022 0.00000 0.00567 0.00561 4.16934 R7 2.05422 -0.00011 0.00000 -0.00007 -0.00007 2.05415 R8 2.05959 -0.00206 0.00000 -0.00576 -0.00626 2.05333 R9 2.63276 0.00016 0.00000 0.00011 0.00017 2.63294 R10 2.05959 -0.00206 0.00000 -0.00576 -0.00626 2.05333 R11 2.05422 -0.00011 0.00000 -0.00007 -0.00007 2.05415 R12 2.63276 0.00016 0.00000 0.00012 0.00017 2.63294 R13 2.06237 -0.00010 0.00000 -0.00040 -0.00040 2.06197 R14 2.05959 -0.00206 0.00000 -0.00576 -0.00626 2.05333 R15 2.05422 -0.00011 0.00000 -0.00007 -0.00007 2.05415 R16 4.16373 0.00022 0.00000 0.00567 0.00561 4.16934 A1 2.08770 0.00009 0.00000 0.00129 0.00130 2.08900 A2 2.07315 0.00015 0.00000 0.00320 0.00351 2.07666 A3 2.00162 -0.00027 0.00000 -0.00446 -0.00489 1.99673 A4 2.13494 -0.00018 0.00000 -0.00104 -0.00122 2.13372 A5 2.04366 0.00009 0.00000 0.00111 0.00121 2.04488 A6 2.04366 0.00009 0.00000 0.00112 0.00121 2.04488 A7 1.80612 0.00006 0.00000 0.00003 0.00003 1.80615 A8 2.08770 0.00009 0.00000 0.00126 0.00130 2.08900 A9 2.07315 0.00015 0.00000 0.00323 0.00351 2.07666 A10 1.77775 0.00003 0.00000 0.00122 0.00128 1.77903 A11 1.58223 -0.00006 0.00000 -0.00165 -0.00149 1.58074 A12 2.00162 -0.00027 0.00000 -0.00446 -0.00489 1.99673 A13 1.80612 0.00006 0.00000 0.00001 0.00003 1.80615 A14 1.58223 -0.00006 0.00000 -0.00161 -0.00149 1.58074 A15 1.77775 0.00003 0.00000 0.00119 0.00128 1.77903 A16 2.07315 0.00015 0.00000 0.00320 0.00351 2.07666 A17 2.08770 0.00009 0.00000 0.00129 0.00130 2.08900 A18 2.00162 -0.00027 0.00000 -0.00446 -0.00489 1.99673 A19 2.13494 -0.00018 0.00000 -0.00104 -0.00122 2.13372 A20 2.04366 0.00009 0.00000 0.00111 0.00121 2.04488 A21 2.04366 0.00009 0.00000 0.00112 0.00121 2.04488 A22 2.07315 0.00015 0.00000 0.00323 0.00351 2.07666 A23 2.08770 0.00009 0.00000 0.00126 0.00130 2.08900 A24 2.00162 -0.00027 0.00000 -0.00446 -0.00489 1.99673 A25 1.80612 0.00006 0.00000 0.00001 0.00003 1.80615 A26 1.77775 0.00003 0.00000 0.00119 0.00128 1.77903 A27 1.58223 -0.00006 0.00000 -0.00161 -0.00149 1.58074 A28 1.80612 0.00006 0.00000 0.00003 0.00003 1.80615 A29 1.58223 -0.00006 0.00000 -0.00165 -0.00149 1.58074 A30 1.77775 0.00003 0.00000 0.00122 0.00128 1.77903 D1 3.08016 0.00009 0.00000 0.00281 0.00290 3.08306 D2 0.31743 0.00008 0.00000 -0.00101 -0.00099 0.31644 D3 -0.59619 -0.00004 0.00000 0.00155 0.00126 -0.59493 D4 2.92426 -0.00005 0.00000 -0.00227 -0.00263 2.92163 D5 -1.12026 0.00003 0.00000 -0.00041 -0.00063 -1.12089 D6 -3.08016 -0.00009 0.00000 -0.00258 -0.00290 -3.08306 D7 0.59619 0.00004 0.00000 -0.00130 -0.00126 0.59493 D8 1.64247 0.00004 0.00000 0.00341 0.00325 1.64573 D9 -0.31743 -0.00008 0.00000 0.00124 0.00099 -0.31644 D10 -2.92426 0.00005 0.00000 0.00252 0.00263 -2.92163 D11 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 D12 2.09199 0.00015 0.00000 0.00259 0.00323 2.09521 D13 -2.17684 -0.00014 0.00000 -0.00225 -0.00202 -2.17886 D14 2.17684 0.00014 0.00000 0.00166 0.00202 2.17886 D15 -2.01435 0.00029 0.00000 0.00453 0.00524 -2.00911 D16 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D17 -2.09199 -0.00015 0.00000 -0.00318 -0.00323 -2.09521 D18 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D19 2.01435 -0.00029 0.00000 -0.00514 -0.00524 2.00911 D20 1.12026 -0.00003 0.00000 0.00068 0.00063 1.12089 D21 -1.64247 -0.00004 0.00000 -0.00314 -0.00325 -1.64573 D22 -0.59619 -0.00004 0.00000 0.00155 0.00126 -0.59493 D23 2.92426 -0.00005 0.00000 -0.00227 -0.00263 2.92163 D24 3.08016 0.00009 0.00000 0.00281 0.00290 3.08306 D25 0.31743 0.00008 0.00000 -0.00101 -0.00099 0.31644 D26 0.59619 0.00004 0.00000 -0.00130 -0.00126 0.59493 D27 -3.08016 -0.00009 0.00000 -0.00258 -0.00290 -3.08306 D28 -2.92426 0.00005 0.00000 0.00252 0.00263 -2.92163 D29 -0.31743 -0.00008 0.00000 0.00124 0.00099 -0.31644 D30 1.12026 -0.00003 0.00000 0.00068 0.00063 1.12089 D31 -1.64247 -0.00004 0.00000 -0.00314 -0.00325 -1.64573 D32 0.00000 0.00000 0.00000 -0.00029 0.00000 0.00000 D33 -2.09199 -0.00015 0.00000 -0.00318 -0.00323 -2.09521 D34 2.17684 0.00014 0.00000 0.00166 0.00202 2.17886 D35 -2.17684 -0.00014 0.00000 -0.00225 -0.00202 -2.17886 D36 2.01435 -0.00029 0.00000 -0.00514 -0.00524 2.00911 D37 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00000 D38 2.09199 0.00015 0.00000 0.00259 0.00323 2.09521 D39 0.00000 0.00000 0.00000 -0.00031 0.00000 0.00000 D40 -2.01435 0.00029 0.00000 0.00453 0.00524 -2.00911 D41 -1.12026 0.00003 0.00000 -0.00041 -0.00063 -1.12089 D42 1.64247 0.00004 0.00000 0.00341 0.00325 1.64573 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.007201 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-3.389975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593746 -0.301596 1.077489 2 6 0 2.043305 -0.558946 -0.176322 3 6 0 0.922855 0.120298 -0.650108 4 6 0 -0.674219 -0.484395 0.746872 5 6 0 -0.024136 -1.341733 1.632095 6 6 0 0.996673 -0.906289 2.474469 7 1 0 3.435083 -0.893930 1.428025 8 1 0 2.269455 -1.524765 -0.630910 9 1 0 -0.068463 -2.409962 1.414097 10 1 0 0.952656 0.101790 2.877562 11 1 0 1.512677 -1.621804 3.109578 12 1 0 2.565367 0.712405 1.466904 13 1 0 0.495115 -0.151599 -1.611719 14 1 0 0.783616 1.162290 -0.375315 15 1 0 -0.829095 0.551676 1.035343 16 1 0 -1.427291 -0.879472 0.069834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.440177 1.393290 0.000000 4 C 3.289729 2.871024 2.206321 0.000000 5 C 2.871024 2.856124 2.871024 1.393290 0.000000 6 C 2.206321 2.871024 3.289729 2.440177 1.393290 7 H 1.087007 2.150161 3.414468 4.185457 3.494048 8 H 2.126014 1.091147 2.126014 3.412605 3.227268 9 H 3.412605 3.227268 3.412605 2.126014 1.091147 10 H 2.469040 3.309425 3.527845 2.744116 2.142212 11 H 2.653497 3.494048 4.185457 3.414468 2.150161 12 H 1.086575 2.142212 2.744116 3.527845 3.309425 13 H 3.414468 2.150161 1.087007 2.653497 3.494048 14 H 2.744116 2.142212 1.086575 2.469040 3.309425 15 H 3.527845 3.309425 2.469040 1.086575 2.142212 16 H 4.185457 3.494048 2.653497 1.087007 2.150161 6 7 8 9 10 6 C 0.000000 7 H 2.653497 0.000000 8 H 3.412605 2.448644 0.000000 9 H 2.126014 3.817510 3.229782 0.000000 10 H 1.086575 3.042213 4.085220 3.081122 0.000000 11 H 1.087007 2.655761 3.817510 2.448644 1.827083 12 H 2.469040 1.827083 3.081122 4.085220 2.227923 13 H 4.185457 4.293544 2.448644 3.817510 4.519645 14 H 3.527845 3.809247 3.081122 4.085220 3.425558 15 H 2.744116 4.519645 4.085220 3.081122 2.602077 16 H 3.414468 5.048523 3.817510 2.448644 3.809247 11 12 13 14 15 11 H 0.000000 12 H 3.042213 0.000000 13 H 5.048523 3.809247 0.000000 14 H 4.519645 2.602077 1.827083 0.000000 15 H 3.809247 3.425558 3.042213 2.227923 0.000000 16 H 4.293544 4.519645 2.655761 3.042213 1.827083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220089 1.103160 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103160 0.177204 4 6 0 -1.220089 -1.103160 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103160 0.177204 7 1 0 2.146772 1.327880 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301038 -1.113962 1.260706 11 1 0 2.146772 -1.327880 -0.344662 12 1 0 1.301038 1.113962 1.260706 13 1 0 -2.146772 1.327880 -0.344662 14 1 0 -1.301038 1.113962 1.260706 15 1 0 -1.301038 -1.113962 1.260706 16 1 0 -2.146772 -1.327880 -0.344662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419929 3.5679759 2.2807733 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1539810217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543092076 A.U. after 8 cycles Convg = 0.3680D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100224 -0.000313042 -0.000090616 2 6 0.000051559 0.000250512 0.000011310 3 6 0.000019977 -0.000292779 -0.000173586 4 6 -0.000043908 -0.000316968 -0.000117706 5 6 -0.000091504 0.000196345 0.000136450 6 6 0.000036340 -0.000337230 -0.000034735 7 1 0.000010202 0.000015028 0.000003267 8 1 -0.000057589 0.000000683 0.000055865 9 1 0.000053700 0.000042820 -0.000041480 10 1 -0.000018317 0.000204600 -0.000019486 11 1 -0.000003457 0.000009857 0.000015215 12 1 -0.000098166 0.000174367 0.000050358 13 1 0.000001026 0.000017345 -0.000006220 14 1 -0.000013651 0.000153028 0.000137741 15 1 0.000066198 0.000183260 0.000067897 16 1 -0.000012633 0.000012174 0.000005727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337230 RMS 0.000127527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183332 RMS 0.000050770 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00574 0.00840 0.01398 0.01705 0.01981 Eigenvalues --- 0.03975 0.04007 0.05197 0.05201 0.05361 Eigenvalues --- 0.06197 0.06343 0.06437 0.06579 0.06711 Eigenvalues --- 0.07784 0.08113 0.08165 0.08313 0.08757 Eigenvalues --- 0.09479 0.09866 0.10745 0.14962 0.14983 Eigenvalues --- 0.15901 0.18522 0.19295 0.34306 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35201 0.37569 0.38762 0.40719 Eigenvalues --- 0.42218 0.432611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00286 0.00000 0.00000 -0.00286 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00286 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00286 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01038 0.00913 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00841 0.01038 -0.00913 A10 A11 A12 A13 A14 1 -0.01006 0.01360 0.00118 0.00841 -0.01360 A15 A16 A17 A18 A19 1 0.01006 0.00913 -0.01038 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00913 0.01038 0.00118 A25 A26 A27 A28 A29 1 0.00841 0.01006 -0.01360 -0.00841 0.01360 A30 D1 D2 D3 D4 1 -0.01006 -0.08275 -0.08187 -0.08804 -0.08716 D5 D6 D7 D8 D9 1 -0.09624 -0.08275 -0.08804 -0.09536 -0.08187 D10 D11 D12 D13 D14 1 -0.08716 0.20495 0.21185 0.20851 0.20850 D15 D16 D17 D18 D19 1 0.21541 0.21206 0.21185 0.21876 0.21541 D20 D21 D22 D23 D24 1 -0.09624 -0.09536 -0.08804 -0.08716 -0.08275 D25 D26 D27 D28 D29 1 -0.08187 -0.08804 -0.08275 -0.08716 -0.08187 D30 D31 D32 D33 D34 1 -0.09624 -0.09536 0.20495 0.21185 0.20850 D35 D36 D37 D38 D39 1 0.20851 0.21541 0.21206 0.21185 0.21876 D40 D41 D42 1 0.21541 -0.09624 -0.09536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05295 0.00286 0.00000 0.00574 2 R2 0.00410 0.00000 0.00003 0.00840 3 R3 0.00301 0.00000 0.00000 0.01398 4 R4 -0.05295 -0.00286 -0.00001 0.01705 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58406 0.00000 0.00000 0.03975 7 R7 -0.00410 0.00000 0.00000 0.04007 8 R8 -0.00301 0.00000 0.00000 0.05197 9 R9 -0.05295 0.00286 0.00003 0.05201 10 R10 -0.00301 0.00000 0.00000 0.05361 11 R11 -0.00410 0.00000 -0.00003 0.06197 12 R12 0.05295 -0.00286 0.00000 0.06343 13 R13 0.00000 0.00000 0.00000 0.06437 14 R14 0.00301 0.00000 0.00000 0.06579 15 R15 0.00410 0.00000 0.00000 0.06711 16 R16 -0.58406 0.00000 0.00000 0.07784 17 A1 -0.04584 -0.01038 -0.00001 0.08113 18 A2 -0.01373 0.00913 0.00000 0.08165 19 A3 -0.02076 -0.00118 0.00000 0.08313 20 A4 0.00000 0.00000 0.00000 0.08757 21 A5 -0.00635 0.00438 0.00014 0.09479 22 A6 0.00635 -0.00438 0.00000 0.09866 23 A7 -0.10924 -0.00841 -0.00020 0.10745 24 A8 0.04584 0.01038 0.00000 0.14962 25 A9 0.01373 -0.00913 0.00000 0.14983 26 A10 -0.04367 -0.01006 0.00000 0.15901 27 A11 0.00027 0.01360 0.00018 0.18522 28 A12 0.02076 0.00118 0.00000 0.19295 29 A13 -0.10924 0.00841 -0.00007 0.34306 30 A14 0.00027 -0.01360 0.00000 0.34437 31 A15 -0.04367 0.01006 0.00000 0.34437 32 A16 0.01373 0.00913 0.00000 0.34437 33 A17 0.04584 -0.01038 0.00000 0.34441 34 A18 0.02076 -0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00635 0.00438 0.00000 0.34598 37 A21 -0.00635 -0.00438 -0.00013 0.35201 38 A22 -0.01373 -0.00913 0.00032 0.37569 39 A23 -0.04584 0.01038 0.00000 0.38762 40 A24 -0.02076 0.00118 0.00000 0.40719 41 A25 0.10924 0.00841 0.00000 0.42218 42 A26 0.04367 0.01006 -0.00008 0.43261 43 A27 -0.00027 -0.01360 0.000001000.00000 44 A28 0.10924 -0.00841 0.000001000.00000 45 A29 -0.00027 0.01360 0.000001000.00000 46 A30 0.04367 -0.01006 0.000001000.00000 47 D1 0.16447 -0.08275 0.000001000.00000 48 D2 0.16319 -0.08187 0.000001000.00000 49 D3 -0.00598 -0.08804 0.000001000.00000 50 D4 -0.00726 -0.08716 0.000001000.00000 51 D5 0.05424 -0.09624 0.000001000.00000 52 D6 0.16447 -0.08275 0.000001000.00000 53 D7 -0.00598 -0.08804 0.000001000.00000 54 D8 0.05296 -0.09536 0.000001000.00000 55 D9 0.16319 -0.08187 0.000001000.00000 56 D10 -0.00726 -0.08716 0.000001000.00000 57 D11 0.00000 0.20495 0.000001000.00000 58 D12 -0.00207 0.21185 0.000001000.00000 59 D13 0.01454 0.20851 0.000001000.00000 60 D14 -0.01454 0.20850 0.000001000.00000 61 D15 -0.01661 0.21541 0.000001000.00000 62 D16 0.00000 0.21206 0.000001000.00000 63 D17 0.00207 0.21185 0.000001000.00000 64 D18 0.00000 0.21876 0.000001000.00000 65 D19 0.01661 0.21541 0.000001000.00000 66 D20 -0.05424 -0.09624 0.000001000.00000 67 D21 -0.05296 -0.09536 0.000001000.00000 68 D22 0.00598 -0.08804 0.000001000.00000 69 D23 0.00726 -0.08716 0.000001000.00000 70 D24 -0.16447 -0.08275 0.000001000.00000 71 D25 -0.16319 -0.08187 0.000001000.00000 72 D26 0.00598 -0.08804 0.000001000.00000 73 D27 -0.16447 -0.08275 0.000001000.00000 74 D28 0.00726 -0.08716 0.000001000.00000 75 D29 -0.16319 -0.08187 0.000001000.00000 76 D30 0.05424 -0.09624 0.000001000.00000 77 D31 0.05296 -0.09536 0.000001000.00000 78 D32 0.00000 0.20495 0.000001000.00000 79 D33 -0.00207 0.21185 0.000001000.00000 80 D34 0.01454 0.20850 0.000001000.00000 81 D35 -0.01454 0.20851 0.000001000.00000 82 D36 -0.01661 0.21541 0.000001000.00000 83 D37 0.00000 0.21206 0.000001000.00000 84 D38 0.00207 0.21185 0.000001000.00000 85 D39 0.00000 0.21876 0.000001000.00000 86 D40 0.01661 0.21541 0.000001000.00000 87 D41 -0.05424 -0.09624 0.000001000.00000 88 D42 -0.05296 -0.09536 0.000001000.00000 RFO step: Lambda0=5.739484087D-03 Lambda=-1.24818390D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034270 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00005 0.00000 -0.00012 -0.00014 2.63279 R2 2.05415 0.00000 0.00000 -0.00003 -0.00003 2.05412 R3 2.05333 0.00018 0.00000 0.00056 0.00074 2.05407 R4 2.63294 -0.00005 0.00000 -0.00012 -0.00014 2.63279 R5 2.06197 -0.00004 0.00000 -0.00002 -0.00002 2.06195 R6 4.16934 0.00001 0.00000 0.00141 0.00144 4.17078 R7 2.05415 0.00000 0.00000 -0.00003 -0.00003 2.05412 R8 2.05333 0.00018 0.00000 0.00056 0.00074 2.05407 R9 2.63294 -0.00005 0.00000 -0.00012 -0.00014 2.63279 R10 2.05333 0.00018 0.00000 0.00056 0.00074 2.05407 R11 2.05415 0.00000 0.00000 -0.00003 -0.00003 2.05412 R12 2.63294 -0.00005 0.00000 -0.00012 -0.00014 2.63279 R13 2.06197 -0.00004 0.00000 -0.00002 -0.00002 2.06195 R14 2.05333 0.00018 0.00000 0.00056 0.00074 2.05407 R15 2.05415 0.00000 0.00000 -0.00003 -0.00003 2.05412 R16 4.16934 0.00001 0.00000 0.00141 0.00144 4.17078 A1 2.08900 0.00003 0.00000 0.00034 0.00034 2.08934 A2 2.07666 -0.00004 0.00000 -0.00036 -0.00047 2.07619 A3 1.99673 0.00002 0.00000 0.00044 0.00060 1.99733 A4 2.13372 0.00006 0.00000 0.00031 0.00038 2.13410 A5 2.04488 -0.00003 0.00000 -0.00014 -0.00018 2.04470 A6 2.04488 -0.00003 0.00000 -0.00014 -0.00018 2.04470 A7 1.80615 0.00001 0.00000 -0.00009 -0.00009 1.80606 A8 2.08900 0.00003 0.00000 0.00036 0.00034 2.08934 A9 2.07666 -0.00004 0.00000 -0.00037 -0.00047 2.07619 A10 1.77903 0.00002 0.00000 -0.00008 -0.00010 1.77893 A11 1.58074 -0.00005 0.00000 -0.00070 -0.00076 1.57998 A12 1.99673 0.00002 0.00000 0.00044 0.00060 1.99733 A13 1.80615 0.00001 0.00000 -0.00009 -0.00009 1.80606 A14 1.58074 -0.00005 0.00000 -0.00072 -0.00076 1.57998 A15 1.77903 0.00002 0.00000 -0.00007 -0.00010 1.77893 A16 2.07666 -0.00004 0.00000 -0.00036 -0.00047 2.07619 A17 2.08900 0.00003 0.00000 0.00034 0.00034 2.08934 A18 1.99673 0.00002 0.00000 0.00044 0.00060 1.99733 A19 2.13372 0.00006 0.00000 0.00031 0.00038 2.13410 A20 2.04488 -0.00003 0.00000 -0.00014 -0.00018 2.04470 A21 2.04488 -0.00003 0.00000 -0.00014 -0.00018 2.04470 A22 2.07666 -0.00004 0.00000 -0.00037 -0.00047 2.07619 A23 2.08900 0.00003 0.00000 0.00036 0.00034 2.08934 A24 1.99673 0.00002 0.00000 0.00044 0.00060 1.99733 A25 1.80615 0.00001 0.00000 -0.00009 -0.00009 1.80606 A26 1.77903 0.00002 0.00000 -0.00007 -0.00010 1.77893 A27 1.58074 -0.00005 0.00000 -0.00072 -0.00076 1.57998 A28 1.80615 0.00001 0.00000 -0.00009 -0.00009 1.80606 A29 1.58074 -0.00005 0.00000 -0.00070 -0.00076 1.57998 A30 1.77903 0.00002 0.00000 -0.00008 -0.00010 1.77893 D1 3.08306 -0.00001 0.00000 -0.00001 -0.00005 3.08301 D2 0.31644 0.00003 0.00000 -0.00006 -0.00006 0.31638 D3 -0.59493 0.00001 0.00000 0.00099 0.00109 -0.59384 D4 2.92163 0.00005 0.00000 0.00095 0.00108 2.92271 D5 -1.12089 0.00005 0.00000 -0.00007 0.00002 -1.12088 D6 -3.08306 0.00001 0.00000 -0.00007 0.00005 -3.08301 D7 0.59493 -0.00001 0.00000 -0.00108 -0.00109 0.59384 D8 1.64573 0.00002 0.00000 -0.00002 0.00003 1.64576 D9 -0.31644 -0.00003 0.00000 -0.00003 0.00006 -0.31638 D10 -2.92163 -0.00005 0.00000 -0.00104 -0.00108 -2.92271 D11 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D12 2.09521 -0.00006 0.00000 -0.00048 -0.00072 2.09449 D13 -2.17886 -0.00004 0.00000 -0.00021 -0.00029 -2.17916 D14 2.17886 0.00004 0.00000 0.00043 0.00029 2.17916 D15 -2.00911 -0.00002 0.00000 -0.00016 -0.00043 -2.00954 D16 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D17 -2.09521 0.00006 0.00000 0.00070 0.00072 -2.09449 D18 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D19 2.00911 0.00002 0.00000 0.00039 0.00043 2.00954 D20 1.12089 -0.00005 0.00000 -0.00003 -0.00002 1.12088 D21 -1.64573 -0.00002 0.00000 -0.00008 -0.00003 -1.64576 D22 -0.59493 0.00001 0.00000 0.00099 0.00109 -0.59384 D23 2.92163 0.00005 0.00000 0.00095 0.00108 2.92271 D24 3.08306 -0.00001 0.00000 -0.00001 -0.00005 3.08301 D25 0.31644 0.00003 0.00000 -0.00006 -0.00006 0.31638 D26 0.59493 -0.00001 0.00000 -0.00108 -0.00109 0.59384 D27 -3.08306 0.00001 0.00000 -0.00007 0.00005 -3.08301 D28 -2.92163 -0.00005 0.00000 -0.00104 -0.00108 -2.92271 D29 -0.31644 -0.00003 0.00000 -0.00003 0.00006 -0.31638 D30 1.12089 -0.00005 0.00000 -0.00003 -0.00002 1.12088 D31 -1.64573 -0.00002 0.00000 -0.00008 -0.00003 -1.64576 D32 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D33 -2.09521 0.00006 0.00000 0.00070 0.00072 -2.09449 D34 2.17886 0.00004 0.00000 0.00043 0.00029 2.17916 D35 -2.17886 -0.00004 0.00000 -0.00021 -0.00029 -2.17916 D36 2.00911 0.00002 0.00000 0.00039 0.00043 2.00954 D37 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D38 2.09521 -0.00006 0.00000 -0.00048 -0.00072 2.09449 D39 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D40 -2.00911 -0.00002 0.00000 -0.00016 -0.00043 -2.00954 D41 -1.12089 0.00005 0.00000 -0.00007 0.00002 -1.12088 D42 1.64573 0.00002 0.00000 -0.00002 0.00003 1.64576 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-5.859275D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0866 1.0885 1.098 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2063 1.5481 3.3639 -DE/DX = 0.0 ! ! R7 R(3,13) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0866 1.098 1.0885 -DE/DX = 0.0002 ! ! R9 R(4,5) 1.3933 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0866 1.098 1.0885 -DE/DX = 0.0002 ! ! R11 R(4,16) 1.087 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3933 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0911 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0866 1.0885 1.098 -DE/DX = 0.0002 ! ! R15 R(6,11) 1.087 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.2063 3.3639 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6911 121.8691 112.9146 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.9837 121.6515 113.0371 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4041 116.4789 106.6558 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2533 125.2858 125.2858 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.1628 118.9809 115.7287 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1628 115.7287 118.9809 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.485 100.0 60.9891 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6911 112.9146 121.8691 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.9837 113.0371 121.6515 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.931 111.4175 98.0288 -DE/DX = 0.0 ! ! A11 A(4,3,14) 90.5696 112.9206 112.0107 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.4041 106.6558 116.4789 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.485 100.0 60.9891 -DE/DX = 0.0 ! ! A14 A(3,4,15) 90.5696 112.9206 112.0107 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.931 111.4175 98.0288 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.9837 113.0371 121.6515 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6911 112.9146 121.8691 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.4041 106.6558 116.4789 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.2533 125.2858 125.2858 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.1628 115.7287 118.9809 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.1628 118.9809 115.7287 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.9837 121.6515 113.0371 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6911 121.8691 112.9146 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.4041 116.4789 106.6558 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.485 60.9891 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.931 98.0288 111.4175 -DE/DX = 0.0 ! ! A27 A(6,1,12) 90.5696 112.0107 112.9206 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.485 60.9891 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 90.5696 112.0107 112.9206 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.931 98.0288 111.4175 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6463 179.5641 -122.9156 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.1307 0.387 57.8835 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.087 -0.7187 -1.7241 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.3973 -179.8958 179.075 -DE/DX = 0.0001 ! ! D5 D(1,2,3,4) -64.2225 -118.5883 -98.58 -DE/DX = 0.0001 ! ! D6 D(1,2,3,13) -176.6463 122.9156 -179.5641 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.087 1.724 0.7187 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 94.2931 60.6126 80.5972 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -18.1307 -57.8835 -0.387 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -167.3973 -179.075 179.8958 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.0468 120.3967 115.0264 -DE/DX = -0.0001 ! ! D13 D(2,3,4,16) -124.8396 -119.5944 -122.1059 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.8396 119.5944 122.1059 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.1135 -120.0089 -122.8677 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.0468 -120.3967 -115.0264 -DE/DX = 0.0001 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.1135 120.0089 122.8677 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.2225 118.5883 98.58 -DE/DX = -0.0001 ! ! D21 D(3,4,5,9) -94.2931 -60.6126 -80.5972 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.087 -1.724 -0.7187 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.3973 179.075 -179.8958 -DE/DX = 0.0001 ! ! D24 D(16,4,5,6) 176.6463 -122.9156 179.5641 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 18.1307 57.8835 0.387 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.087 0.7187 1.724 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.6463 -179.5641 122.9156 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -167.3973 179.8958 -179.075 -DE/DX = -0.0001 ! ! D29 D(9,5,6,11) -18.1307 -0.387 -57.8835 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.2225 98.58 118.5883 -DE/DX = -0.0001 ! ! D31 D(6,1,2,8) -94.2931 -80.5972 -60.6126 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.0468 -115.0264 -120.3967 -DE/DX = 0.0001 ! ! D34 D(2,1,6,11) 124.8396 122.1059 119.5944 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.8396 -122.1059 -119.5944 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.1135 122.8677 120.0089 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.0468 115.0264 120.3967 -DE/DX = -0.0001 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.1135 -122.8677 -120.0089 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.2225 -98.58 -118.5883 -DE/DX = 0.0001 ! ! D42 D(9,5,6,1) 94.2931 80.5972 60.6126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593746 -0.301596 1.077489 2 6 0 2.043305 -0.558946 -0.176322 3 6 0 0.922855 0.120298 -0.650108 4 6 0 -0.674219 -0.484395 0.746872 5 6 0 -0.024136 -1.341733 1.632095 6 6 0 0.996673 -0.906289 2.474469 7 1 0 3.435083 -0.893930 1.428025 8 1 0 2.269455 -1.524765 -0.630910 9 1 0 -0.068463 -2.409962 1.414097 10 1 0 0.952656 0.101790 2.877562 11 1 0 1.512677 -1.621804 3.109578 12 1 0 2.565367 0.712405 1.466904 13 1 0 0.495115 -0.151599 -1.611719 14 1 0 0.783616 1.162290 -0.375315 15 1 0 -0.829095 0.551676 1.035343 16 1 0 -1.427291 -0.879472 0.069834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.440177 1.393290 0.000000 4 C 3.289729 2.871024 2.206321 0.000000 5 C 2.871024 2.856124 2.871024 1.393290 0.000000 6 C 2.206321 2.871024 3.289729 2.440177 1.393290 7 H 1.087007 2.150161 3.414468 4.185457 3.494048 8 H 2.126014 1.091147 2.126014 3.412605 3.227268 9 H 3.412605 3.227268 3.412605 2.126014 1.091147 10 H 2.469040 3.309425 3.527845 2.744116 2.142212 11 H 2.653497 3.494048 4.185457 3.414468 2.150161 12 H 1.086575 2.142212 2.744116 3.527845 3.309425 13 H 3.414468 2.150161 1.087007 2.653497 3.494048 14 H 2.744116 2.142212 1.086575 2.469040 3.309425 15 H 3.527845 3.309425 2.469040 1.086575 2.142212 16 H 4.185457 3.494048 2.653497 1.087007 2.150161 6 7 8 9 10 6 C 0.000000 7 H 2.653497 0.000000 8 H 3.412605 2.448644 0.000000 9 H 2.126014 3.817510 3.229782 0.000000 10 H 1.086575 3.042213 4.085220 3.081122 0.000000 11 H 1.087007 2.655761 3.817510 2.448644 1.827083 12 H 2.469040 1.827083 3.081122 4.085220 2.227923 13 H 4.185457 4.293544 2.448644 3.817510 4.519645 14 H 3.527845 3.809247 3.081122 4.085220 3.425558 15 H 2.744116 4.519645 4.085220 3.081122 2.602077 16 H 3.414468 5.048523 3.817510 2.448644 3.809247 11 12 13 14 15 11 H 0.000000 12 H 3.042213 0.000000 13 H 5.048523 3.809247 0.000000 14 H 4.519645 2.602077 1.827083 0.000000 15 H 3.809247 3.425558 3.042213 2.227923 0.000000 16 H 4.293544 4.519645 2.655761 3.042213 1.827083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220089 1.103160 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103160 0.177204 4 6 0 -1.220089 -1.103160 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103160 0.177204 7 1 0 2.146772 1.327880 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301038 -1.113962 1.260706 11 1 0 2.146772 -1.327880 -0.344662 12 1 0 1.301038 1.113962 1.260706 13 1 0 -2.146772 1.327880 -0.344662 14 1 0 -1.301038 1.113962 1.260706 15 1 0 -1.301038 -1.113962 1.260706 16 1 0 -2.146772 -1.327880 -0.344662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419929 3.5679759 2.2807733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18439 -10.18439 -10.18438 -10.18438 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75754 -0.68439 -0.63888 Alpha occ. eigenvalues -- -0.56261 -0.52550 -0.47610 -0.44907 -0.43523 Alpha occ. eigenvalues -- -0.39896 -0.37896 -0.36770 -0.35422 -0.34029 Alpha occ. eigenvalues -- -0.33410 -0.22870 -0.21265 Alpha virt. eigenvalues -- 0.00171 0.00850 0.09661 0.11591 0.12933 Alpha virt. eigenvalues -- 0.13499 0.14026 0.17729 0.18752 0.19111 Alpha virt. eigenvalues -- 0.19582 0.23236 0.23462 0.26874 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40840 0.48509 0.49959 0.54637 Alpha virt. eigenvalues -- 0.55116 0.55863 0.58261 0.60936 0.62017 Alpha virt. eigenvalues -- 0.64522 0.64803 0.67153 0.70501 0.72805 Alpha virt. eigenvalues -- 0.78225 0.79571 0.83955 0.85405 0.87105 Alpha virt. eigenvalues -- 0.87703 0.88176 0.89955 0.91140 0.92639 Alpha virt. eigenvalues -- 0.94160 0.95488 0.98052 1.01393 1.09311 Alpha virt. eigenvalues -- 1.13661 1.21493 1.21908 1.27819 1.42551 Alpha virt. eigenvalues -- 1.52945 1.53149 1.53281 1.60746 1.64465 Alpha virt. eigenvalues -- 1.73598 1.78200 1.81275 1.86671 1.89307 Alpha virt. eigenvalues -- 1.96303 2.01971 2.05477 2.05794 2.06411 Alpha virt. eigenvalues -- 2.07103 2.13725 2.17979 2.25868 2.25973 Alpha virt. eigenvalues -- 2.30106 2.31351 2.35473 2.50933 2.51917 Alpha virt. eigenvalues -- 2.56683 2.58169 2.76019 2.81137 2.85087 Alpha virt. eigenvalues -- 2.89337 4.11776 4.27101 4.29079 4.38717 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092559 0.566568 -0.042871 -0.021220 -0.023361 0.107750 2 C 0.566568 4.724029 0.566568 -0.023361 -0.041674 -0.023361 3 C -0.042871 0.566568 5.092559 0.107750 -0.023361 -0.021220 4 C -0.021220 -0.023361 0.107750 5.092559 0.566568 -0.042871 5 C -0.023361 -0.041674 -0.023361 0.566568 4.724029 0.566568 6 C 0.107750 -0.023361 -0.021220 -0.042871 0.566568 5.092559 7 H 0.364811 -0.025884 0.005217 0.000207 0.000375 -0.007201 8 H -0.054204 0.377114 -0.054204 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054204 0.377114 -0.054204 10 H -0.013082 -0.001339 0.001181 -0.008920 -0.035361 0.370509 11 H -0.007201 0.000375 0.000207 0.005217 -0.025884 0.364811 12 H 0.370509 -0.035361 -0.008920 0.001181 -0.001339 -0.013082 13 H 0.005217 -0.025884 0.364811 -0.007201 0.000375 0.000207 14 H -0.008920 -0.035361 0.370509 -0.013082 -0.001339 0.001181 15 H 0.001181 -0.001339 -0.013082 0.370509 -0.035361 -0.008920 16 H 0.000207 0.000375 -0.007201 0.364811 -0.025884 0.005217 7 8 9 10 11 12 1 C 0.364811 -0.054204 0.000339 -0.013082 -0.007201 0.370509 2 C -0.025884 0.377114 -0.001129 -0.001339 0.000375 -0.035361 3 C 0.005217 -0.054204 0.000339 0.001181 0.000207 -0.008920 4 C 0.000207 0.000339 -0.054204 -0.008920 0.005217 0.001181 5 C 0.000375 -0.001129 0.377114 -0.035361 -0.025884 -0.001339 6 C -0.007201 0.000339 -0.054204 0.370509 0.364811 -0.013082 7 H 0.567680 -0.007042 0.000054 0.000861 -0.001474 -0.041572 8 H -0.007042 0.617553 -0.000315 -0.000051 0.000054 0.005745 9 H 0.000054 -0.000315 0.617553 0.005745 -0.007042 -0.000051 10 H 0.000861 -0.000051 0.005745 0.575471 -0.041572 -0.003852 11 H -0.001474 0.000054 -0.007042 -0.041572 0.567680 0.000861 12 H -0.041572 0.005745 -0.000051 -0.003852 0.000861 0.575471 13 H -0.000209 -0.007042 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005745 -0.000051 -0.000172 -0.000008 0.004978 15 H -0.000008 -0.000051 0.005745 0.004978 -0.000054 -0.000172 16 H -0.000002 0.000054 -0.007042 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005217 -0.008920 0.001181 0.000207 2 C -0.025884 -0.035361 -0.001339 0.000375 3 C 0.364811 0.370509 -0.013082 -0.007201 4 C -0.007201 -0.013082 0.370509 0.364811 5 C 0.000375 -0.001339 -0.035361 -0.025884 6 C 0.000207 0.001181 -0.008920 0.005217 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007042 0.005745 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005745 -0.007042 10 H -0.000008 -0.000172 0.004978 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004978 -0.000172 -0.000008 13 H 0.567680 -0.041572 0.000861 -0.001474 14 H -0.041572 0.575471 -0.003852 0.000861 15 H 0.000861 -0.003852 0.575471 -0.041572 16 H -0.001474 0.000861 -0.041572 0.567680 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020338 3 C -0.338283 4 C -0.338283 5 C -0.020338 6 C -0.338283 7 H 0.144238 8 H 0.117095 9 H 0.117095 10 H 0.145666 11 H 0.144238 12 H 0.145666 13 H 0.144238 14 H 0.145666 15 H 0.145666 16 H 0.144238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048378 2 C 0.096757 3 C -0.048378 4 C -0.048378 5 C 0.096757 6 C -0.048378 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0619 Tot= 0.0619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5730 YY= -42.4817 ZZ= -35.6056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3138 YY= -4.5950 ZZ= 2.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2171 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5322 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1901 YYYY= -436.0125 ZZZZ= -94.8271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4821 XXZZ= -70.2467 YYZZ= -78.9721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251539810217D+02 E-N=-9.924565911388D+02 KE= 2.321703234074D+02 Symmetry A1 KE= 7.471359643574D+01 Symmetry A2 KE= 3.981789908753D+01 Symmetry B1 KE= 4.133608731342D+01 Symmetry B2 KE= 7.630274057073D+01 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|21-Mar-2011|0||# opt=qst 2 freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2. 593746134,-0.3015956154,1.0774892283|C,2.0433053694,-0.5589461655,-0.1 763218431|C,0.9228546592,0.1202984644,-0.6501081689|C,-0.6742185694,-0 .4843950692,0.7468720676|C,-0.0241359857,-1.3417333265,1.6320953675|C, 0.9966729054,-0.906289149,2.4744694647|H,3.4350834814,-0.8939304983,1. 4280252569|H,2.2694554895,-1.5247651593,-0.6309101776|H,-0.0684629744, -2.4099620005,1.4140967952|H,0.9526562185,0.1017903864,2.8775620345|H, 1.5126774091,-1.6218035226,3.1095782636|H,2.5653667093,0.7124045949,1. 4669036862|H,0.4951147081,-0.1515989711,-1.6117187823|H,0.7836158617,1 .162290267,-0.3753153765|H,-0.8290946291,0.5516760585,1.0353429718|H,- 1.4272913643,-0.8794719954,0.0698342244||Version=IA32W-G03RevE.01|Stat e=1-A1|HF=-234.5430921|RMSD=3.680e-009|RMSF=1.275e-004|Thermal=0.|Dipo le=-0.0020609,0.0230557,0.0076237|PG=C02V [SGV(C2H2),X(C4H8)]||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 15 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:35:13 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: F:\Computational Lab\3rdyearlab\Mod3\qstboat.chk Charge = 0 Multiplicity = 1 C,0,2.593746134,-0.3015956154,1.0774892283 C,0,2.0433053694,-0.5589461655,-0.1763218431 C,0,0.9228546592,0.1202984644,-0.6501081689 C,0,-0.6742185694,-0.4843950692,0.7468720676 C,0,-0.0241359857,-1.3417333265,1.6320953675 C,0,0.9966729054,-0.906289149,2.4744694647 H,0,3.4350834814,-0.8939304983,1.4280252569 H,0,2.2694554895,-1.5247651593,-0.6309101776 H,0,-0.0684629744,-2.4099620005,1.4140967952 H,0,0.9526562185,0.1017903864,2.8775620345 H,0,1.5126774091,-1.6218035226,3.1095782636 H,0,2.5653667093,0.7124045949,1.4669036862 H,0,0.4951147081,-0.1515989711,-1.6117187823 H,0,0.7836158617,1.162290267,-0.3753153765 H,0,-0.8290946291,0.5516760585,1.0353429718 H,0,-1.4272913643,-0.8794719954,0.0698342244 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2063 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.2063 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6911 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.9837 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.4041 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2533 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.1628 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.1628 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.485 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6911 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.9837 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.931 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 90.5696 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.4041 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.485 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 90.5696 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.931 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.9837 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6911 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.4041 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.2533 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.1628 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.1628 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.9837 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6911 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.4041 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.485 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.931 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 90.5696 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.485 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 90.5696 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.931 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.6463 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 18.1307 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.087 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.3973 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.2225 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.6463 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.087 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 94.2931 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -18.1307 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -167.3973 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.0468 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.8396 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.8396 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.1135 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.0468 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.1135 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.2225 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -94.2931 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.087 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.3973 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.6463 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 18.1307 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.087 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.6463 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -167.3973 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -18.1307 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.2225 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -94.2931 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.0468 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.8396 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.8396 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.1135 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.0468 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.1135 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.2225 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 94.2931 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.593746 -0.301596 1.077489 2 6 0 2.043305 -0.558946 -0.176322 3 6 0 0.922855 0.120298 -0.650108 4 6 0 -0.674219 -0.484395 0.746872 5 6 0 -0.024136 -1.341733 1.632095 6 6 0 0.996673 -0.906289 2.474469 7 1 0 3.435083 -0.893930 1.428025 8 1 0 2.269455 -1.524765 -0.630910 9 1 0 -0.068463 -2.409962 1.414097 10 1 0 0.952656 0.101790 2.877562 11 1 0 1.512677 -1.621804 3.109578 12 1 0 2.565367 0.712405 1.466904 13 1 0 0.495115 -0.151599 -1.611719 14 1 0 0.783616 1.162290 -0.375315 15 1 0 -0.829095 0.551676 1.035343 16 1 0 -1.427291 -0.879472 0.069834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.440177 1.393290 0.000000 4 C 3.289729 2.871024 2.206321 0.000000 5 C 2.871024 2.856124 2.871024 1.393290 0.000000 6 C 2.206321 2.871024 3.289729 2.440177 1.393290 7 H 1.087007 2.150161 3.414468 4.185457 3.494048 8 H 2.126014 1.091147 2.126014 3.412605 3.227268 9 H 3.412605 3.227268 3.412605 2.126014 1.091147 10 H 2.469040 3.309425 3.527845 2.744116 2.142212 11 H 2.653497 3.494048 4.185457 3.414468 2.150161 12 H 1.086575 2.142212 2.744116 3.527845 3.309425 13 H 3.414468 2.150161 1.087007 2.653497 3.494048 14 H 2.744116 2.142212 1.086575 2.469040 3.309425 15 H 3.527845 3.309425 2.469040 1.086575 2.142212 16 H 4.185457 3.494048 2.653497 1.087007 2.150161 6 7 8 9 10 6 C 0.000000 7 H 2.653497 0.000000 8 H 3.412605 2.448644 0.000000 9 H 2.126014 3.817510 3.229782 0.000000 10 H 1.086575 3.042213 4.085220 3.081122 0.000000 11 H 1.087007 2.655761 3.817510 2.448644 1.827083 12 H 2.469040 1.827083 3.081122 4.085220 2.227923 13 H 4.185457 4.293544 2.448644 3.817510 4.519645 14 H 3.527845 3.809247 3.081122 4.085220 3.425558 15 H 2.744116 4.519645 4.085220 3.081122 2.602077 16 H 3.414468 5.048523 3.817510 2.448644 3.809247 11 12 13 14 15 11 H 0.000000 12 H 3.042213 0.000000 13 H 5.048523 3.809247 0.000000 14 H 4.519645 2.602077 1.827083 0.000000 15 H 3.809247 3.425558 3.042213 2.227923 0.000000 16 H 4.293544 4.519645 2.655761 3.042213 1.827083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220089 1.103160 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103160 0.177204 4 6 0 -1.220089 -1.103160 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103160 0.177204 7 1 0 2.146772 1.327880 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301038 -1.113962 1.260706 11 1 0 2.146772 -1.327880 -0.344662 12 1 0 1.301038 1.113962 1.260706 13 1 0 -2.146772 1.327880 -0.344662 14 1 0 -1.301038 1.113962 1.260706 15 1 0 -1.301038 -1.113962 1.260706 16 1 0 -2.146772 -1.327880 -0.344662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419929 3.5679759 2.2807733 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1539810217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: F:\Computational Lab\3rdyearlab\Mod3\qstboat.chk Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543092076 A.U. after 1 cycles Convg = 0.1439D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18439 -10.18439 -10.18438 -10.18438 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75754 -0.68439 -0.63888 Alpha occ. eigenvalues -- -0.56261 -0.52550 -0.47610 -0.44907 -0.43523 Alpha occ. eigenvalues -- -0.39896 -0.37896 -0.36770 -0.35422 -0.34029 Alpha occ. eigenvalues -- -0.33410 -0.22870 -0.21265 Alpha virt. eigenvalues -- 0.00171 0.00850 0.09661 0.11591 0.12933 Alpha virt. eigenvalues -- 0.13499 0.14026 0.17729 0.18752 0.19111 Alpha virt. eigenvalues -- 0.19582 0.23236 0.23462 0.26874 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40840 0.48509 0.49959 0.54637 Alpha virt. eigenvalues -- 0.55116 0.55863 0.58261 0.60936 0.62017 Alpha virt. eigenvalues -- 0.64522 0.64803 0.67153 0.70501 0.72805 Alpha virt. eigenvalues -- 0.78225 0.79571 0.83955 0.85405 0.87105 Alpha virt. eigenvalues -- 0.87703 0.88176 0.89955 0.91140 0.92639 Alpha virt. eigenvalues -- 0.94160 0.95488 0.98052 1.01393 1.09311 Alpha virt. eigenvalues -- 1.13661 1.21493 1.21908 1.27819 1.42551 Alpha virt. eigenvalues -- 1.52945 1.53149 1.53281 1.60746 1.64465 Alpha virt. eigenvalues -- 1.73598 1.78200 1.81275 1.86671 1.89307 Alpha virt. eigenvalues -- 1.96303 2.01971 2.05477 2.05794 2.06411 Alpha virt. eigenvalues -- 2.07103 2.13725 2.17979 2.25868 2.25973 Alpha virt. eigenvalues -- 2.30106 2.31351 2.35473 2.50933 2.51917 Alpha virt. eigenvalues -- 2.56683 2.58169 2.76019 2.81137 2.85087 Alpha virt. eigenvalues -- 2.89337 4.11776 4.27101 4.29079 4.38717 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092559 0.566568 -0.042871 -0.021220 -0.023361 0.107750 2 C 0.566568 4.724029 0.566568 -0.023361 -0.041674 -0.023361 3 C -0.042871 0.566568 5.092559 0.107750 -0.023361 -0.021220 4 C -0.021220 -0.023361 0.107750 5.092559 0.566568 -0.042871 5 C -0.023361 -0.041674 -0.023361 0.566568 4.724029 0.566568 6 C 0.107750 -0.023361 -0.021220 -0.042871 0.566568 5.092559 7 H 0.364811 -0.025884 0.005217 0.000207 0.000375 -0.007201 8 H -0.054204 0.377114 -0.054204 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054204 0.377114 -0.054204 10 H -0.013082 -0.001339 0.001181 -0.008920 -0.035361 0.370509 11 H -0.007201 0.000375 0.000207 0.005217 -0.025884 0.364811 12 H 0.370509 -0.035361 -0.008920 0.001181 -0.001339 -0.013082 13 H 0.005217 -0.025884 0.364811 -0.007201 0.000375 0.000207 14 H -0.008920 -0.035361 0.370509 -0.013082 -0.001339 0.001181 15 H 0.001181 -0.001339 -0.013082 0.370509 -0.035361 -0.008920 16 H 0.000207 0.000375 -0.007201 0.364811 -0.025884 0.005217 7 8 9 10 11 12 1 C 0.364811 -0.054204 0.000339 -0.013082 -0.007201 0.370509 2 C -0.025884 0.377114 -0.001129 -0.001339 0.000375 -0.035361 3 C 0.005217 -0.054204 0.000339 0.001181 0.000207 -0.008920 4 C 0.000207 0.000339 -0.054204 -0.008920 0.005217 0.001181 5 C 0.000375 -0.001129 0.377114 -0.035361 -0.025884 -0.001339 6 C -0.007201 0.000339 -0.054204 0.370509 0.364811 -0.013082 7 H 0.567680 -0.007042 0.000054 0.000861 -0.001474 -0.041572 8 H -0.007042 0.617553 -0.000315 -0.000051 0.000054 0.005745 9 H 0.000054 -0.000315 0.617553 0.005745 -0.007042 -0.000051 10 H 0.000861 -0.000051 0.005745 0.575471 -0.041572 -0.003852 11 H -0.001474 0.000054 -0.007042 -0.041572 0.567680 0.000861 12 H -0.041572 0.005745 -0.000051 -0.003852 0.000861 0.575471 13 H -0.000209 -0.007042 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005745 -0.000051 -0.000172 -0.000008 0.004978 15 H -0.000008 -0.000051 0.005745 0.004978 -0.000054 -0.000172 16 H -0.000002 0.000054 -0.007042 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005217 -0.008920 0.001181 0.000207 2 C -0.025884 -0.035361 -0.001339 0.000375 3 C 0.364811 0.370509 -0.013082 -0.007201 4 C -0.007201 -0.013082 0.370509 0.364811 5 C 0.000375 -0.001339 -0.035361 -0.025884 6 C 0.000207 0.001181 -0.008920 0.005217 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007042 0.005745 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005745 -0.007042 10 H -0.000008 -0.000172 0.004978 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004978 -0.000172 -0.000008 13 H 0.567680 -0.041572 0.000861 -0.001474 14 H -0.041572 0.575471 -0.003852 0.000861 15 H 0.000861 -0.003852 0.575471 -0.041572 16 H -0.001474 0.000861 -0.041572 0.567680 Mulliken atomic charges: 1 1 C -0.338283 2 C -0.020338 3 C -0.338283 4 C -0.338283 5 C -0.020338 6 C -0.338283 7 H 0.144238 8 H 0.117095 9 H 0.117095 10 H 0.145666 11 H 0.144238 12 H 0.145666 13 H 0.144238 14 H 0.145666 15 H 0.145666 16 H 0.144238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048378 2 C 0.096757 3 C -0.048378 4 C -0.048378 5 C 0.096757 6 C -0.048378 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081496 2 C -0.122117 3 C 0.081496 4 C 0.081496 5 C -0.122117 6 C 0.081496 7 H -0.008725 8 H 0.004196 9 H 0.004196 10 H -0.013811 11 H -0.008725 12 H -0.013811 13 H -0.008725 14 H -0.013811 15 H -0.013811 16 H -0.008725 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058960 2 C -0.117921 3 C 0.058960 4 C 0.058960 5 C -0.117921 6 C 0.058960 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0619 Tot= 0.0619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5730 YY= -42.4817 ZZ= -35.6056 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3138 YY= -4.5950 ZZ= 2.2812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2171 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5322 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1901 YYYY= -436.0125 ZZZZ= -94.8271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4821 XXZZ= -70.2467 YYZZ= -78.9721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251539810217D+02 E-N=-9.924565904378D+02 KE= 2.321703231382D+02 Symmetry A1 KE= 7.471359634806D+01 Symmetry A2 KE= 3.981789904492D+01 Symmetry B1 KE= 4.133608725574D+01 Symmetry B2 KE= 7.630274048944D+01 Exact polarizability: 80.964 0.000 72.783 0.000 0.000 55.242 Approx polarizability: 140.139 0.000 124.823 0.000 0.000 81.656 Full mass-weighted force constant matrix: Low frequencies --- -531.0785 -11.4927 -0.0012 -0.0008 -0.0005 13.9437 Low frequencies --- 17.4855 135.2758 261.6280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2074628 4.5766303 0.5178904 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 B1 A2 A1 Frequencies -- -531.0785 135.2192 261.6280 Red. masses -- 9.1377 2.2417 6.7766 Frc consts -- 1.5185 0.0241 0.2733 IR Inten -- 0.3354 0.0000 0.2885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.04 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.14 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.04 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.14 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.14 0.01 15 1 -0.04 -0.15 0.02 0.22 0.11 0.17 0.02 -0.14 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.4257 384.9232 401.1080 Red. masses -- 4.4918 2.0917 1.7233 Frc consts -- 0.3049 0.1826 0.1634 IR Inten -- 0.0000 6.3151 1.9851 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.27 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.06 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.27 12 1 0.16 0.21 0.05 -0.06 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.27 14 1 0.16 -0.21 -0.05 0.06 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.06 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.27 7 8 9 A1 A1 A1 Frequencies -- 403.7968 436.7878 747.1553 Red. masses -- 2.0886 1.8379 1.4090 Frc consts -- 0.2006 0.2066 0.4634 IR Inten -- 0.1483 0.0661 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 -0.12 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 0.12 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.13 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.48 0.17 0.00 -0.31 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.48 0.17 0.00 0.31 0.05 0.00 0.23 -0.06 10 1 0.20 0.17 -0.06 0.32 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.13 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.20 -0.17 -0.06 0.32 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.13 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.20 -0.17 -0.06 -0.32 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.20 0.17 -0.06 -0.32 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.13 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.3522 782.4159 831.3187 Red. masses -- 1.4533 1.1078 1.0952 Frc consts -- 0.5068 0.3996 0.4460 IR Inten -- 39.6316 1.4381 23.5962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.27 0.19 0.06 -0.39 -0.02 8 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.05 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.31 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.27 0.19 0.06 0.39 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.31 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.27 -0.19 0.06 0.39 0.02 14 1 -0.03 0.14 0.02 -0.19 0.31 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.31 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.27 -0.19 0.06 -0.39 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.4571 960.1175 981.6461 Red. masses -- 1.1890 1.0635 1.2340 Frc consts -- 0.5235 0.5776 0.7006 IR Inten -- 0.0000 0.0000 2.3976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.27 -0.06 10 1 -0.16 0.30 -0.04 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.30 0.04 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.30 -0.04 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.30 0.04 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 988.6722 1012.9138 1019.7614 Red. masses -- 1.0833 1.3887 1.2420 Frc consts -- 0.6239 0.8394 0.7610 IR Inten -- 0.0906 0.1602 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.34 0.03 8 1 0.27 0.00 0.00 0.00 0.19 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.19 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.35 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.34 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.35 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.34 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.35 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.35 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.34 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.1365 1040.5635 1079.4893 Red. masses -- 1.4339 1.4075 1.3502 Frc consts -- 0.9087 0.8979 0.9270 IR Inten -- 0.1780 42.8964 0.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.14 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.14 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.14 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.14 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1080.7152 1284.5599 1286.3612 Red. masses -- 1.3367 1.3793 2.1722 Frc consts -- 0.9198 1.3410 2.1178 IR Inten -- 7.0455 0.8651 0.2226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.17 -0.05 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.17 -0.05 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.17 0.05 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.17 0.05 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.5242 1305.0937 1447.7687 Red. masses -- 2.0200 1.2585 1.3213 Frc consts -- 1.9913 1.2629 1.6318 IR Inten -- 0.5669 0.0000 4.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.42 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.42 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.42 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.42 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.2110 1542.4387 1556.6646 Red. masses -- 1.1879 1.3408 1.2925 Frc consts -- 1.4924 1.8795 1.8453 IR Inten -- 0.0000 0.3427 5.4375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.16 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.16 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.34 -0.16 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1574.9509 1638.9659 3134.9124 Red. masses -- 1.8783 3.4714 1.0844 Frc consts -- 2.7451 5.4941 6.2791 IR Inten -- 0.1982 0.0000 8.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1160 3149.3603 3153.3544 Red. masses -- 1.0856 1.0581 1.0613 Frc consts -- 6.2988 6.1831 6.2178 IR Inten -- 33.2111 0.0000 10.8188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.05 -0.27 -0.06 0.16 -0.26 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.02 0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 0.00 0.00 0.01 0.02 0.00 0.38 0.02 0.01 0.38 11 1 0.09 -0.02 -0.05 0.27 -0.06 -0.16 0.26 -0.06 -0.15 12 1 0.00 0.00 0.01 -0.02 0.00 -0.38 -0.02 0.01 -0.38 13 1 -0.09 0.02 -0.05 -0.27 0.06 -0.16 0.26 -0.06 0.15 14 1 0.00 0.00 0.01 -0.02 0.00 0.38 0.02 0.01 -0.38 15 1 0.00 0.00 0.01 0.02 0.00 -0.38 -0.02 0.01 0.38 16 1 -0.09 -0.02 -0.05 0.27 0.06 0.16 -0.26 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3158.5744 3164.1700 3227.0127 Red. masses -- 1.0552 1.0597 1.1168 Frc consts -- 6.2027 6.2509 6.8519 IR Inten -- 32.4366 4.5824 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.29 0.07 -0.17 0.33 0.08 -0.18 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.01 0.35 0.03 0.00 0.32 11 1 -0.29 0.07 0.17 0.29 -0.07 -0.17 -0.33 0.08 0.18 12 1 -0.02 0.00 -0.36 0.02 -0.01 0.35 -0.03 0.00 -0.32 13 1 -0.29 0.07 -0.17 -0.29 0.07 -0.17 0.33 -0.08 0.18 14 1 -0.02 0.00 0.36 -0.02 -0.01 0.35 -0.03 0.00 0.32 15 1 -0.02 0.00 0.36 -0.02 0.01 0.35 0.03 0.00 -0.32 16 1 -0.29 -0.07 -0.17 -0.29 -0.07 -0.17 -0.33 -0.08 -0.18 40 41 42 B2 B1 A1 Frequencies -- 3228.0997 3238.5053 3242.3119 Red. masses -- 1.1157 1.1149 1.1143 Frc consts -- 6.8503 6.8890 6.9016 IR Inten -- 1.0860 13.9293 48.9789 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.32 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.35 11 1 0.32 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.35 13 1 0.32 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.35 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.35 16 1 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.29088 505.81653 791.28478 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21318 0.17124 0.10946 Rotational constants (GHZ): 4.44199 3.56798 2.28077 1 imaginary frequencies ignored. Zero-point vibrational energy 369547.7 (Joules/Mol) 88.32403 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.55 376.42 488.36 553.82 577.10 (Kelvin) 580.97 628.44 1074.99 1106.92 1125.72 1196.08 1243.76 1381.39 1412.37 1422.48 1457.36 1467.21 1492.21 1497.14 1553.14 1554.91 1848.19 1850.78 1861.09 1877.74 2083.01 2100.92 2219.22 2239.69 2266.00 2358.10 4510.43 4515.04 4531.22 4536.97 4544.48 4552.53 4642.95 4644.51 4659.48 4664.96 Zero-point correction= 0.140753 (Hartree/Particle) Thermal correction to Energy= 0.147090 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396002 Sum of electronic and thermal Enthalpies= -234.395058 Sum of electronic and thermal Free Energies= -234.431096 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.301 24.528 75.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 90.523 18.567 11.509 Vibration 1 0.613 1.918 2.870 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.468 0.959 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.305992D-51 -51.514290 -118.616037 Total V=0 0.168888D+14 13.227600 30.457675 Vib (Bot) 0.145049D-63 -63.838486 -146.993545 Vib (Bot) 1 0.150566D+01 0.177726 0.409229 Vib (Bot) 2 0.741801D+00 -0.129713 -0.298675 Vib (Bot) 3 0.547255D+00 -0.261810 -0.602841 Vib (Bot) 4 0.468095D+00 -0.329666 -0.759083 Vib (Bot) 5 0.443999D+00 -0.352618 -0.811932 Vib (Bot) 6 0.440171D+00 -0.356379 -0.820592 Vib (Bot) 7 0.396788D+00 -0.401441 -0.924353 Vib (V=0) 0.800580D+01 0.903405 2.080167 Vib (V=0) 1 0.208651D+01 0.319420 0.735491 Vib (V=0) 2 0.139458D+01 0.144443 0.332591 Vib (V=0) 3 0.124127D+01 0.093868 0.216139 Vib (V=0) 4 0.118492D+01 0.073688 0.169674 Vib (V=0) 5 0.116868D+01 0.067696 0.155877 Vib (V=0) 6 0.116615D+01 0.066753 0.153704 Vib (V=0) 7 0.113831D+01 0.056261 0.129546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721768D+05 4.858398 11.186874 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100230 -0.000313066 -0.000090625 2 6 0.000051560 0.000250506 0.000011308 3 6 0.000019980 -0.000292803 -0.000173598 4 6 -0.000043909 -0.000316993 -0.000117714 5 6 -0.000091504 0.000196339 0.000136448 6 6 0.000036341 -0.000337256 -0.000034740 7 1 0.000010196 0.000015036 0.000003266 8 1 -0.000057591 0.000000695 0.000055870 9 1 0.000053700 0.000042833 -0.000041477 10 1 -0.000018318 0.000204615 -0.000019481 11 1 -0.000003461 0.000009865 0.000015212 12 1 -0.000098167 0.000174382 0.000050364 13 1 0.000001028 0.000017350 -0.000006213 14 1 -0.000013653 0.000153043 0.000137746 15 1 0.000066196 0.000183276 0.000067901 16 1 -0.000012629 0.000012180 0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337256 RMS 0.000127535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183348 RMS 0.000050773 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03659 0.00233 0.00720 0.00819 0.01310 Eigenvalues --- 0.01480 0.02388 0.02475 0.02992 0.03109 Eigenvalues --- 0.03788 0.03892 0.04160 0.04841 0.05290 Eigenvalues --- 0.05327 0.05479 0.05493 0.05598 0.05862 Eigenvalues --- 0.06512 0.06967 0.07560 0.10578 0.10821 Eigenvalues --- 0.12096 0.13136 0.17794 0.34704 0.34947 Eigenvalues --- 0.35586 0.35724 0.35921 0.36078 0.36108 Eigenvalues --- 0.36159 0.36171 0.36421 0.37914 0.43319 Eigenvalues --- 0.43561 0.515091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.10145 0.00091 0.00167 -0.10145 0.00000 R6 R7 R8 R9 R10 1 0.57603 -0.00091 -0.00167 -0.10145 -0.00167 R11 R12 R13 R14 R15 1 -0.00091 0.10145 0.00000 0.00167 0.00091 R16 A1 A2 A3 A4 1 -0.57603 -0.03690 -0.04523 -0.01700 0.00000 A5 A6 A7 A8 A9 1 -0.01122 0.01122 -0.10325 0.03690 0.04523 A10 A11 A12 A13 A14 1 0.01177 -0.10114 0.01700 -0.10325 -0.10114 A15 A16 A17 A18 A19 1 0.01177 0.04523 0.03690 0.01700 0.00000 A20 A21 A22 A23 A24 1 0.01122 -0.01122 -0.04523 -0.03690 -0.01700 A25 A26 A27 A28 A29 1 0.10325 -0.01177 0.10114 0.10325 0.10114 A30 D1 D2 D3 D4 1 -0.01177 0.09217 0.08990 -0.11568 -0.11795 D5 D6 D7 D8 D9 1 0.05127 0.09217 -0.11568 0.04900 0.08990 D10 D11 D12 D13 D14 1 -0.11795 0.00000 0.00290 -0.00241 0.00241 D15 D16 D17 D18 D19 1 0.00530 0.00000 -0.00290 0.00000 -0.00530 D20 D21 D22 D23 D24 1 -0.05127 -0.04900 0.11568 0.11795 -0.09217 D25 D26 D27 D28 D29 1 -0.08990 0.11568 -0.09217 0.11795 -0.08990 D30 D31 D32 D33 D34 1 0.05127 0.04900 0.00000 0.00290 -0.00241 D35 D36 D37 D38 D39 1 0.00241 0.00530 0.00000 -0.00290 0.00000 D40 D41 D42 1 -0.00530 -0.05127 -0.04900 Angle between quadratic step and forces= 52.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063876 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00005 0.00000 -0.00012 -0.00012 2.63281 R2 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05409 R3 2.05333 0.00018 0.00000 0.00051 0.00051 2.05384 R4 2.63294 -0.00005 0.00000 -0.00012 -0.00012 2.63281 R5 2.06197 -0.00004 0.00000 -0.00004 -0.00004 2.06192 R6 4.16934 0.00001 0.00000 0.00088 0.00088 4.17022 R7 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05409 R8 2.05333 0.00018 0.00000 0.00051 0.00051 2.05384 R9 2.63294 -0.00005 0.00000 -0.00012 -0.00012 2.63281 R10 2.05333 0.00018 0.00000 0.00051 0.00051 2.05384 R11 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05409 R12 2.63294 -0.00005 0.00000 -0.00012 -0.00012 2.63281 R13 2.06197 -0.00004 0.00000 -0.00004 -0.00004 2.06192 R14 2.05333 0.00018 0.00000 0.00051 0.00051 2.05384 R15 2.05415 0.00000 0.00000 -0.00005 -0.00005 2.05409 R16 4.16934 0.00001 0.00000 0.00088 0.00088 4.17022 A1 2.08900 0.00003 0.00000 0.00059 0.00059 2.08959 A2 2.07666 -0.00004 0.00000 -0.00077 -0.00077 2.07589 A3 1.99673 0.00002 0.00000 0.00040 0.00040 1.99713 A4 2.13372 0.00006 0.00000 0.00029 0.00029 2.13401 A5 2.04488 -0.00003 0.00000 -0.00028 -0.00028 2.04459 A6 2.04488 -0.00003 0.00000 -0.00028 -0.00028 2.04459 A7 1.80615 0.00001 0.00000 0.00016 0.00016 1.80632 A8 2.08900 0.00003 0.00000 0.00059 0.00059 2.08959 A9 2.07666 -0.00004 0.00000 -0.00077 -0.00077 2.07589 A10 1.77903 0.00002 0.00000 0.00039 0.00039 1.77942 A11 1.58074 -0.00005 0.00000 -0.00110 -0.00110 1.57963 A12 1.99673 0.00002 0.00000 0.00040 0.00040 1.99713 A13 1.80615 0.00001 0.00000 0.00016 0.00016 1.80632 A14 1.58074 -0.00005 0.00000 -0.00110 -0.00110 1.57963 A15 1.77903 0.00002 0.00000 0.00039 0.00039 1.77942 A16 2.07666 -0.00004 0.00000 -0.00077 -0.00077 2.07589 A17 2.08900 0.00003 0.00000 0.00059 0.00059 2.08959 A18 1.99673 0.00002 0.00000 0.00040 0.00040 1.99713 A19 2.13372 0.00006 0.00000 0.00029 0.00029 2.13401 A20 2.04488 -0.00003 0.00000 -0.00028 -0.00028 2.04459 A21 2.04488 -0.00003 0.00000 -0.00028 -0.00028 2.04459 A22 2.07666 -0.00004 0.00000 -0.00077 -0.00077 2.07589 A23 2.08900 0.00003 0.00000 0.00059 0.00059 2.08959 A24 1.99673 0.00002 0.00000 0.00040 0.00040 1.99713 A25 1.80615 0.00001 0.00000 0.00016 0.00016 1.80632 A26 1.77903 0.00002 0.00000 0.00039 0.00039 1.77942 A27 1.58074 -0.00005 0.00000 -0.00110 -0.00110 1.57963 A28 1.80615 0.00001 0.00000 0.00016 0.00016 1.80632 A29 1.58074 -0.00005 0.00000 -0.00110 -0.00110 1.57963 A30 1.77903 0.00002 0.00000 0.00039 0.00039 1.77942 D1 3.08306 -0.00001 0.00000 0.00039 0.00039 3.08345 D2 0.31644 0.00003 0.00000 0.00128 0.00128 0.31772 D3 -0.59493 0.00001 0.00000 0.00094 0.00094 -0.59399 D4 2.92163 0.00005 0.00000 0.00184 0.00184 2.92347 D5 -1.12089 0.00005 0.00000 0.00052 0.00052 -1.12038 D6 -3.08306 0.00001 0.00000 -0.00039 -0.00039 -3.08345 D7 0.59493 -0.00001 0.00000 -0.00094 -0.00094 0.59399 D8 1.64573 0.00002 0.00000 -0.00038 -0.00038 1.64535 D9 -0.31644 -0.00003 0.00000 -0.00128 -0.00128 -0.31772 D10 -2.92163 -0.00005 0.00000 -0.00184 -0.00184 -2.92347 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09521 -0.00006 0.00000 -0.00109 -0.00109 2.09413 D13 -2.17886 -0.00004 0.00000 -0.00090 -0.00090 -2.17976 D14 2.17886 0.00004 0.00000 0.00090 0.00090 2.17976 D15 -2.00911 -0.00002 0.00000 -0.00019 -0.00019 -2.00930 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09521 0.00006 0.00000 0.00109 0.00109 -2.09413 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.00911 0.00002 0.00000 0.00019 0.00019 2.00930 D20 1.12089 -0.00005 0.00000 -0.00052 -0.00052 1.12038 D21 -1.64573 -0.00002 0.00000 0.00038 0.00038 -1.64535 D22 -0.59493 0.00001 0.00000 0.00094 0.00094 -0.59399 D23 2.92163 0.00005 0.00000 0.00184 0.00184 2.92347 D24 3.08306 -0.00001 0.00000 0.00039 0.00039 3.08345 D25 0.31644 0.00003 0.00000 0.00128 0.00128 0.31772 D26 0.59493 -0.00001 0.00000 -0.00094 -0.00094 0.59399 D27 -3.08306 0.00001 0.00000 -0.00039 -0.00039 -3.08345 D28 -2.92163 -0.00005 0.00000 -0.00184 -0.00184 -2.92347 D29 -0.31644 -0.00003 0.00000 -0.00128 -0.00128 -0.31772 D30 1.12089 -0.00005 0.00000 -0.00052 -0.00052 1.12038 D31 -1.64573 -0.00002 0.00000 0.00038 0.00038 -1.64535 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09521 0.00006 0.00000 0.00109 0.00109 -2.09413 D34 2.17886 0.00004 0.00000 0.00090 0.00090 2.17976 D35 -2.17886 -0.00004 0.00000 -0.00090 -0.00090 -2.17976 D36 2.00911 0.00002 0.00000 0.00019 0.00019 2.00930 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09521 -0.00006 0.00000 -0.00109 -0.00109 2.09413 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.00911 -0.00002 0.00000 -0.00019 -0.00019 -2.00930 D41 -1.12089 0.00005 0.00000 0.00052 0.00052 -1.12038 D42 1.64573 0.00002 0.00000 -0.00038 -0.00038 1.64535 Item Value Threshold Converged? 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WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 8 minutes 8.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 13:43:25 2011.