Entering Link 1 = C:\G03W\l1.exe PID= 4800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.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, 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-G03RevC.01 3-Apr-2004 01-Nov-2012 ****************************************** Default route: MaxDisk=2000MB ------------------------------------------------ # 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(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 -0.89603 -2.08068 -0.59371 C -1.36943 -0.83407 -0.58715 C -0.64443 0.36825 -0.04727 C -1.62481 0.7927 1.07294 C -2.68067 -0.26638 0.91112 C -3.02602 -1.15851 1.8401 H -3.79426 -1.90596 1.66027 H -2.55499 -1.17281 2.82126 H -3.18065 -0.29295 -0.0592 H -1.16267 0.79065 2.06892 H -2.00926 1.80947 0.90622 H -0.52016 1.16477 -0.79529 H 0.35923 0.13176 0.32995 H -2.36699 -0.64522 -0.98892 H -1.47241 -2.91119 -0.99276 H 0.09155 -2.31861 -0.20278 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.31781 1.1392 1.07294 C -3.37367 0.08012 0.91112 C -3.71902 -0.81201 1.8401 C -1.58903 -1.73418 -0.59371 C -2.06243 -0.48757 -0.58715 C -1.33743 0.71475 -0.04727 H -1.21316 1.51127 -0.79529 H -0.33377 0.47826 0.32995 H -3.05999 -0.29872 -0.98892 H -0.60145 -1.97211 -0.20278 H -2.16541 -2.56469 -0.99276 H -4.48726 -1.55946 1.66027 H -3.24799 -0.8263 2.82126 H -3.87365 0.05355 -0.0592 H -2.70226 2.15597 0.90622 H -1.85567 1.13715 2.06892 Iteration 1 RMS(Cart)= 0.09351612 RMS(Int)= 0.24275072 Iteration 2 RMS(Cart)= 0.05381743 RMS(Int)= 0.17992698 Iteration 3 RMS(Cart)= 0.05561583 RMS(Int)= 0.12683712 Iteration 4 RMS(Cart)= 0.06146092 RMS(Int)= 0.08221286 Iteration 5 RMS(Cart)= 0.05328190 RMS(Int)= 0.04481280 Iteration 6 RMS(Cart)= 0.04583721 RMS(Int)= 0.01934684 Iteration 7 RMS(Cart)= 0.00991069 RMS(Int)= 0.01788907 Iteration 8 RMS(Cart)= 0.00007375 RMS(Int)= 0.01788898 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788898 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(1,15) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,16) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4555 1.548 3.3631 estimate D2E/DX2 ! ! R7 R(3,12) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,13) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,10) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,11) 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(6,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R15 R(6,8) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(1,6) 2.4555 3.3631 1.548 estimate D2E/DX2 ! ! A1 A(2,1,15) 120.8704 121.8637 112.9086 estimate D2E/DX2 ! ! A2 A(2,1,16) 119.3428 121.6474 113.0614 estimate D2E/DX2 ! ! A3 A(15,1,16) 113.0699 116.4884 106.6418 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2552 125.302 125.302 estimate D2E/DX2 ! ! A5 A(1,2,14) 117.3702 118.9615 115.7318 estimate D2E/DX2 ! ! A6 A(3,2,14) 117.3702 115.7318 118.9615 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6949 100.0 61.005 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.8704 112.9086 121.8637 estimate D2E/DX2 ! ! A9 A(2,3,13) 119.3428 113.0614 121.6474 estimate D2E/DX2 ! ! A10 A(4,3,12) 103.7711 111.4201 98.0109 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.0675 112.9149 112.003 estimate D2E/DX2 ! ! A12 A(12,3,13) 113.0699 106.6418 116.4884 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6949 100.0 61.005 estimate D2E/DX2 ! ! A14 A(3,4,10) 112.0675 112.9149 112.003 estimate D2E/DX2 ! ! A15 A(3,4,11) 103.7711 111.4201 98.0109 estimate D2E/DX2 ! ! A16 A(5,4,10) 119.3428 113.0614 121.6474 estimate D2E/DX2 ! ! A17 A(5,4,11) 120.8704 112.9086 121.8637 estimate D2E/DX2 ! ! A18 A(10,4,11) 113.0699 106.6418 116.4884 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2552 125.302 125.302 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3702 115.7318 118.9615 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3702 118.9615 115.7318 estimate D2E/DX2 ! ! A22 A(5,6,7) 120.8704 121.8637 112.9086 estimate D2E/DX2 ! ! A23 A(5,6,8) 119.3428 121.6474 113.0614 estimate D2E/DX2 ! ! A24 A(7,6,8) 113.0699 116.4884 106.6418 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6949 61.005 100.0 estimate D2E/DX2 ! ! A26 A(6,1,15) 103.7711 98.0109 111.4201 estimate D2E/DX2 ! ! A27 A(6,1,16) 112.0675 112.003 112.9149 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6949 61.005 100.0 estimate D2E/DX2 ! ! A29 A(1,6,7) 103.7711 98.0109 111.4201 estimate D2E/DX2 ! ! A30 A(1,6,8) 112.0675 112.003 112.9149 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -151.001 179.553 -122.9318 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 29.7845 0.379 57.8705 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -1.71 -0.7212 -1.745 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 179.0755 -179.8952 179.0572 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4494 -118.5717 -98.5781 estimate D2E/DX2 ! ! D6 D(1,2,3,12) 151.001 122.9318 -179.553 estimate D2E/DX2 ! ! D7 D(1,2,3,13) 1.71 1.745 0.7212 estimate D2E/DX2 ! ! D8 D(14,2,3,4) 70.765 60.626 80.5959 estimate D2E/DX2 ! ! D9 D(14,2,3,12) -29.7845 -57.8705 -0.379 estimate D2E/DX2 ! ! D10 D(14,2,3,13) -179.0755 -179.0572 179.8952 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,10) 117.9953 120.4228 115.0279 estimate D2E/DX2 ! ! D13 D(2,3,4,11) -119.681 -119.5886 -122.107 estimate D2E/DX2 ! ! D14 D(12,3,4,5) 119.681 119.5886 122.107 estimate D2E/DX2 ! ! D15 D(12,3,4,10) -122.3238 -119.9886 -122.8652 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) -117.9953 -120.4228 -115.0279 estimate D2E/DX2 ! ! D18 D(13,3,4,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(13,3,4,11) 122.3238 119.9886 122.8652 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4494 118.5717 98.5781 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.765 -60.626 -80.5959 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -1.71 -1.745 -0.7212 estimate D2E/DX2 ! ! D23 D(10,4,5,9) 179.0755 179.0572 -179.8952 estimate D2E/DX2 ! ! D24 D(11,4,5,6) -151.001 -122.9318 179.553 estimate D2E/DX2 ! ! D25 D(11,4,5,9) 29.7845 57.8705 0.379 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 151.001 -179.553 122.9318 estimate D2E/DX2 ! ! D27 D(4,5,6,8) 1.71 0.7212 1.745 estimate D2E/DX2 ! ! D28 D(9,5,6,7) -29.7845 -0.379 -57.8705 estimate D2E/DX2 ! ! D29 D(9,5,6,8) -179.0755 179.8952 -179.0572 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4494 98.5781 118.5717 estimate D2E/DX2 ! ! D31 D(6,1,2,14) -70.765 -80.5959 -60.626 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,7) 119.681 122.107 119.5886 estimate D2E/DX2 ! ! D34 D(2,1,6,8) -117.9953 -115.0279 -120.4228 estimate D2E/DX2 ! ! D35 D(15,1,6,5) -119.681 -122.107 -119.5886 estimate D2E/DX2 ! ! D36 D(15,1,6,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D37 D(15,1,6,8) 122.3238 122.8652 119.9886 estimate D2E/DX2 ! ! D38 D(16,1,6,5) 117.9953 115.0279 120.4228 estimate D2E/DX2 ! ! D39 D(16,1,6,7) -122.3238 -122.8652 -119.9886 estimate D2E/DX2 ! ! D40 D(16,1,6,8) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4494 -98.5781 -118.5717 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.765 80.5959 60.626 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 -1.169632 -2.092258 -0.201699 2 6 0 -1.352953 -0.731839 -0.560580 3 6 0 -0.381192 0.291691 -0.414957 4 6 0 -1.936377 0.964999 1.362057 5 6 0 -2.617544 -0.184343 0.884390 6 6 0 -2.724816 -1.418950 1.575315 7 1 0 -3.588854 -2.072000 1.426201 8 1 0 -2.280155 -1.517045 2.569188 9 1 0 -3.086601 -0.117211 -0.099321 10 1 0 -1.468073 0.938393 2.349535 11 1 0 -2.252564 1.968448 1.064759 12 1 0 -0.367729 1.152420 -1.088926 13 1 0 0.607361 0.039847 -0.021936 14 1 0 -2.324127 -0.447319 -0.970553 15 1 0 -1.704019 -2.888028 -0.727485 16 1 0 -0.204722 -2.415591 0.197717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418852 0.000000 3 C 2.519986 1.418852 0.000000 4 C 3.518530 2.629863 2.455549 0.000000 5 C 2.629863 1.996717 2.629863 1.418852 0.000000 6 C 2.455549 2.629863 3.518530 2.519986 1.418852 7 H 2.916008 3.277587 4.389304 3.458057 2.190948 8 H 3.040057 3.357335 3.972745 2.781347 2.174504 9 H 2.754281 1.896328 2.754281 2.151701 1.091882 10 H 3.972745 3.357335 3.040057 1.093219 2.174504 11 H 4.389304 3.277587 2.916008 1.093284 2.190948 12 H 3.458057 2.190948 1.093284 2.916008 3.277587 13 H 2.781347 2.174504 1.093219 3.040057 3.357335 14 H 2.151701 1.091882 2.151701 2.754281 1.896328 15 H 1.093284 2.190948 3.458057 4.389304 3.277587 16 H 1.093219 2.174504 2.781347 3.972745 3.357335 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 H 1.093219 1.824030 0.000000 9 H 2.151701 2.529955 3.119427 0.000000 10 H 2.781347 3.796410 2.595554 3.119427 0.000000 11 H 3.458057 4.271010 3.796410 2.529955 1.824030 12 H 4.389304 5.205612 4.915813 3.159675 3.616570 13 H 3.972746 4.915813 4.180381 3.698109 3.276993 14 H 2.754281 3.159675 3.698109 1.203903 3.698109 15 H 2.916008 2.976049 3.616570 3.159675 4.915813 16 H 3.040057 3.616570 3.276993 3.698109 4.180381 11 12 13 14 15 11 H 0.000000 12 H 2.976049 0.000000 13 H 3.616570 1.824030 0.000000 14 H 3.159675 2.529955 3.119427 0.000000 15 H 5.205612 4.271010 3.796410 2.529955 0.000000 16 H 4.915813 3.796410 2.595554 3.119427 1.824030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.259993 -1.227775 0.194303 2 6 0 0.000000 -0.998358 -0.416374 3 6 0 1.259993 -1.227775 0.194303 4 6 0 1.259993 1.227775 0.194303 5 6 0 0.000000 0.998358 -0.416374 6 6 0 -1.259993 1.227775 0.194303 7 1 0 -2.135505 1.488024 -0.406545 8 1 0 -1.297777 1.638496 1.206730 9 1 0 0.000000 0.601952 -1.433758 10 1 0 1.297777 1.638496 1.206730 11 1 0 2.135505 1.488024 -0.406545 12 1 0 2.135505 -1.488024 -0.406545 13 1 0 1.297777 -1.638496 1.206730 14 1 0 0.000000 -0.601952 -1.433758 15 1 0 -2.135505 -1.488024 -0.406545 16 1 0 -1.297777 -1.638496 1.206730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2817973 3.7881926 2.3168174 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 226.4775222368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.395716438 A.U. after 12 cycles Convg = 0.6207D-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 -- -10.19075 -10.19072 -10.18444 -10.18443 -10.18442 Alpha occ. eigenvalues -- -10.18441 -0.82153 -0.74084 -0.67584 -0.64111 Alpha occ. eigenvalues -- -0.61113 -0.51405 -0.48403 -0.43747 -0.43277 Alpha occ. eigenvalues -- -0.40342 -0.38893 -0.38176 -0.36191 -0.35182 Alpha occ. eigenvalues -- -0.30467 -0.20100 -0.17790 Alpha virt. eigenvalues -- -0.03701 -0.03139 0.07113 0.12028 0.12660 Alpha virt. eigenvalues -- 0.13935 0.16832 0.16858 0.17503 0.17786 Alpha virt. eigenvalues -- 0.18232 0.21023 0.28034 0.28740 0.33561 Alpha virt. eigenvalues -- 0.36289 0.40263 0.46580 0.47200 0.53088 Alpha virt. eigenvalues -- 0.54634 0.56521 0.58962 0.60817 0.62042 Alpha virt. eigenvalues -- 0.62443 0.63676 0.64435 0.71483 0.78866 Alpha virt. eigenvalues -- 0.79052 0.79367 0.79391 0.84676 0.85705 Alpha virt. eigenvalues -- 0.86334 0.87422 0.88702 0.92112 0.92466 Alpha virt. eigenvalues -- 0.93336 0.96763 0.98487 1.00121 1.12660 Alpha virt. eigenvalues -- 1.17690 1.22938 1.26455 1.26542 1.35569 Alpha virt. eigenvalues -- 1.36942 1.45731 1.57633 1.60386 1.74237 Alpha virt. eigenvalues -- 1.75102 1.77714 1.84306 1.85187 1.90830 Alpha virt. eigenvalues -- 1.94943 1.95400 1.97107 1.99379 2.04790 Alpha virt. eigenvalues -- 2.09841 2.14245 2.16908 2.27110 2.28871 Alpha virt. eigenvalues -- 2.29346 2.36871 2.36917 2.41336 2.50308 Alpha virt. eigenvalues -- 2.55319 2.55470 2.75978 2.76760 2.81580 Alpha virt. eigenvalues -- 2.87574 4.14942 4.22062 4.25544 4.33547 Alpha virt. eigenvalues -- 4.43006 4.68421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136167 0.585999 -0.037851 -0.005206 -0.049311 0.020220 2 C 0.585999 4.994827 0.585999 -0.049311 -0.212936 -0.049311 3 C -0.037851 0.585999 5.136167 0.020220 -0.049311 -0.005206 4 C -0.005206 -0.049311 0.020220 5.136167 0.585999 -0.037851 5 C -0.049311 -0.212936 -0.049311 0.585999 4.994827 0.585999 6 C 0.020220 -0.049311 -0.005206 -0.037851 0.585999 5.136167 7 H 0.000341 -0.000174 -0.000034 0.003975 -0.026721 0.365645 8 H 0.000422 0.000232 0.000488 -0.008974 -0.034432 0.369099 9 H 0.003162 -0.071119 0.003162 -0.058475 0.414748 -0.058475 10 H 0.000488 0.000232 0.000422 0.369099 -0.034432 -0.008974 11 H -0.000034 -0.000174 0.000341 0.365645 -0.026721 0.003975 12 H 0.003975 -0.026721 0.365645 0.000341 -0.000174 -0.000034 13 H -0.008974 -0.034432 0.369099 0.000422 0.000232 0.000488 14 H -0.058475 0.414748 -0.058475 0.003162 -0.071119 0.003162 15 H 0.365645 -0.026721 0.003975 -0.000034 -0.000174 0.000341 16 H 0.369099 -0.034432 -0.008974 0.000488 0.000232 0.000422 7 8 9 10 11 12 1 C 0.000341 0.000422 0.003162 0.000488 -0.000034 0.003975 2 C -0.000174 0.000232 -0.071119 0.000232 -0.000174 -0.026721 3 C -0.000034 0.000488 0.003162 0.000422 0.000341 0.365645 4 C 0.003975 -0.008974 -0.058475 0.369099 0.365645 0.000341 5 C -0.026721 -0.034432 0.414748 -0.034432 -0.026721 -0.000174 6 C 0.365645 0.369099 -0.058475 -0.008974 0.003975 -0.000034 7 H 0.557756 -0.043135 -0.005865 -0.000005 -0.000195 -0.000001 8 H -0.043135 0.563688 0.005645 0.005520 -0.000005 0.000004 9 H -0.005865 0.005645 0.680334 0.005645 -0.005865 0.000820 10 H -0.000005 0.005520 0.005645 0.563688 -0.043135 0.000254 11 H -0.000195 -0.000005 -0.005865 -0.043135 0.557756 -0.000892 12 H -0.000001 0.000004 0.000820 0.000254 -0.000892 0.557756 13 H 0.000004 -0.000072 -0.000444 -0.000819 0.000254 -0.043135 14 H 0.000820 -0.000444 -0.060175 -0.000444 0.000820 -0.005865 15 H -0.000892 0.000254 0.000820 0.000004 -0.000001 -0.000195 16 H 0.000254 -0.000819 -0.000444 -0.000072 0.000004 -0.000005 13 14 15 16 1 C -0.008974 -0.058475 0.365645 0.369099 2 C -0.034432 0.414748 -0.026721 -0.034432 3 C 0.369099 -0.058475 0.003975 -0.008974 4 C 0.000422 0.003162 -0.000034 0.000488 5 C 0.000232 -0.071119 -0.000174 0.000232 6 C 0.000488 0.003162 0.000341 0.000422 7 H 0.000004 0.000820 -0.000892 0.000254 8 H -0.000072 -0.000444 0.000254 -0.000819 9 H -0.000444 -0.060175 0.000820 -0.000444 10 H -0.000819 -0.000444 0.000004 -0.000072 11 H 0.000254 0.000820 -0.000001 0.000004 12 H -0.043135 -0.005865 -0.000195 -0.000005 13 H 0.563688 0.005645 -0.000005 0.005520 14 H 0.005645 0.680334 -0.005865 0.005645 15 H -0.000005 -0.005865 0.557756 -0.043135 16 H 0.005520 0.005645 -0.043135 0.563688 Mulliken atomic charges: 1 1 C -0.325667 2 C -0.076707 3 C -0.325667 4 C -0.325667 5 C -0.076707 6 C -0.325667 7 H 0.148227 8 H 0.142530 9 H 0.146527 10 H 0.142530 11 H 0.148227 12 H 0.148227 13 H 0.142530 14 H 0.146527 15 H 0.148227 16 H 0.142530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034910 2 C 0.069820 3 C -0.034910 4 C -0.034910 5 C 0.069820 6 C -0.034910 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): = 603.1046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4785 Tot= 0.4785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7690 YY= -41.3129 ZZ= -36.0573 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2774 YY= -3.2665 ZZ= 1.9891 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1315 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5359 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.9039 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.5229 YYYY= -412.9399 ZZZZ= -94.5975 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.7452 XXZZ= -72.8079 YYZZ= -76.6376 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264775222368D+02 E-N=-9.947812300870D+02 KE= 2.321718523522D+02 Symmetry A1 KE= 7.450139714083D+01 Symmetry A2 KE= 3.969359082658D+01 Symmetry B1 KE= 4.118421805175D+01 Symmetry B2 KE= 7.679264633305D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009033937 0.026534724 -0.019131573 2 6 0.098376288 -0.039587156 -0.078824933 3 6 -0.009455582 -0.029370758 -0.014130506 4 6 -0.025023872 -0.022630563 0.003658425 5 6 -0.066548289 0.031815918 0.109624265 6 6 -0.006534353 0.033274918 -0.001342643 7 1 0.008446969 -0.000928705 -0.010325298 8 1 0.003675719 0.001156200 -0.005425494 9 1 -0.036391131 0.016370145 0.048454919 10 1 0.001984341 -0.003957900 -0.004968008 11 1 0.006796202 -0.005920014 -0.009878797 12 1 -0.009767460 0.001251121 0.009047484 13 1 -0.005536147 -0.000701951 0.003625193 14 1 0.042904843 -0.017960556 -0.042151727 15 1 -0.008116694 0.006242430 0.008600983 16 1 -0.003844770 0.004412149 0.003167707 ------------------------------------------------------------------- Cartesian Forces: Max 0.109624265 RMS 0.031720289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089679597 RMS 0.029580096 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 --- 0.05063 0.01779 0.01839 0.01840 0.03198 Eigenvalues --- 0.03252 0.03710 0.03858 0.04985 0.04986 Eigenvalues --- 0.05025 0.00732 0.05112 0.06020 0.07400 Eigenvalues --- 0.07569 0.07667 0.08141 0.08359 0.08822 Eigenvalues --- 0.08822 0.10054 0.10185 0.12549 0.15994 Eigenvalues --- 0.15998 0.17462 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.34596 0.38202 0.40615 Eigenvalues --- 0.41934 0.426341000.000001000.000001000.00000 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 0.05455 0.00409 0.00302 -0.05455 0.00000 R6 R7 R8 R9 R10 1 0.57841 -0.00409 -0.00302 -0.05455 -0.00302 R11 R12 R13 R14 R15 1 -0.00409 0.05455 0.00000 0.00409 0.00302 R16 A1 A2 A3 A4 1 -0.57841 -0.02571 -0.02431 -0.02796 0.00000 A5 A6 A7 A8 A9 1 -0.00944 0.00944 -0.11263 0.02571 0.02431 A10 A11 A12 A13 A14 1 -0.04007 0.00014 0.02796 -0.11263 0.00014 A15 A16 A17 A18 A19 1 -0.04007 0.02431 0.02571 0.02796 0.00000 A20 A21 A22 A23 A24 1 0.00944 -0.00944 -0.02571 -0.02431 -0.02796 A25 A26 A27 A28 A29 1 0.11263 0.04007 -0.00014 0.11263 0.04007 A30 D1 D2 D3 D4 1 -0.00014 0.16853 0.16846 -0.00442 -0.00449 D5 D6 D7 D8 D9 1 0.05532 0.16853 -0.00442 0.05525 0.16846 D10 D11 D12 D13 D14 1 -0.00449 0.00000 -0.01566 -0.00720 0.00720 D15 D16 D17 D18 D19 1 -0.00846 0.00000 0.01566 0.00000 0.00846 D20 D21 D22 D23 D24 1 -0.05532 -0.05525 0.00442 0.00449 -0.16853 D25 D26 D27 D28 D29 1 -0.16846 -0.16853 0.00442 -0.16846 0.00449 D30 D31 D32 D33 D34 1 0.05532 0.05525 0.00000 -0.00720 -0.01566 D35 D36 D37 D38 D39 1 0.00720 0.00000 -0.00846 0.01566 0.00846 D40 D41 D42 1 0.00000 -0.05532 -0.05525 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05455 0.05455 0.00000 0.05063 2 R2 0.00409 0.00409 0.00000 0.01779 3 R3 0.00302 0.00302 -0.02997 0.01839 4 R4 -0.05455 -0.05455 0.00000 0.01840 5 R5 0.00000 0.00000 -0.05647 0.03198 6 R6 0.57841 0.57841 0.00000 0.03252 7 R7 -0.00409 -0.00409 0.00000 0.03710 8 R8 -0.00302 -0.00302 0.06341 0.03858 9 R9 -0.05455 -0.05455 0.00000 0.04985 10 R10 -0.00302 -0.00302 0.00608 0.04986 11 R11 -0.00409 -0.00409 0.00000 0.05025 12 R12 0.05455 0.05455 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05112 14 R14 0.00409 0.00409 0.00000 0.06020 15 R15 0.00302 0.00302 0.00000 0.07400 16 R16 -0.57841 -0.57841 0.00361 0.07569 17 A1 -0.02571 -0.02571 0.00000 0.07667 18 A2 -0.02431 -0.02431 0.00000 0.08141 19 A3 -0.02796 -0.02796 -0.00638 0.08359 20 A4 0.00000 0.00000 0.00000 0.08822 21 A5 -0.00944 -0.00944 0.00000 0.08822 22 A6 0.00944 0.00944 0.00000 0.10054 23 A7 -0.11263 -0.11263 -0.06930 0.10185 24 A8 0.02571 0.02571 0.00000 0.12549 25 A9 0.02431 0.02431 0.00000 0.15994 26 A10 -0.04007 -0.04007 0.00000 0.15998 27 A11 0.00014 0.00014 0.00000 0.17462 28 A12 0.02796 0.02796 0.05570 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00014 0.00014 -0.00409 0.34436 31 A15 -0.04007 -0.04007 -0.00220 0.34436 32 A16 0.02431 0.02431 -0.00079 0.34436 33 A17 0.02571 0.02571 0.00000 0.34442 34 A18 0.02796 0.02796 -0.00116 0.34443 35 A19 0.00000 0.00000 -0.00175 0.34443 36 A20 0.00944 0.00944 -0.00285 0.34443 37 A21 -0.00944 -0.00944 -0.01822 0.34596 38 A22 -0.02571 -0.02571 -0.00573 0.34596 39 A23 -0.02431 -0.02431 0.00000 0.38202 40 A24 -0.02796 -0.02796 0.00000 0.40615 41 A25 0.11263 0.11263 0.00000 0.41934 42 A26 0.04007 0.04007 -0.05240 0.42634 43 A27 -0.00014 -0.00014 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.04007 0.04007 0.000001000.00000 46 A30 -0.00014 -0.00014 0.000001000.00000 47 D1 0.16853 0.16853 0.000001000.00000 48 D2 0.16846 0.16846 0.000001000.00000 49 D3 -0.00442 -0.00442 0.000001000.00000 50 D4 -0.00449 -0.00449 0.000001000.00000 51 D5 0.05532 0.05532 0.000001000.00000 52 D6 0.16853 0.16853 0.000001000.00000 53 D7 -0.00442 -0.00442 0.000001000.00000 54 D8 0.05525 0.05525 0.000001000.00000 55 D9 0.16846 0.16846 0.000001000.00000 56 D10 -0.00449 -0.00449 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01566 -0.01566 0.000001000.00000 59 D13 -0.00720 -0.00720 0.000001000.00000 60 D14 0.00720 0.00720 0.000001000.00000 61 D15 -0.00846 -0.00846 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01566 0.01566 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00846 0.00846 0.000001000.00000 66 D20 -0.05532 -0.05532 0.000001000.00000 67 D21 -0.05525 -0.05525 0.000001000.00000 68 D22 0.00442 0.00442 0.000001000.00000 69 D23 0.00449 0.00449 0.000001000.00000 70 D24 -0.16853 -0.16853 0.000001000.00000 71 D25 -0.16846 -0.16846 0.000001000.00000 72 D26 -0.16853 -0.16853 0.000001000.00000 73 D27 0.00442 0.00442 0.000001000.00000 74 D28 -0.16846 -0.16846 0.000001000.00000 75 D29 0.00449 0.00449 0.000001000.00000 76 D30 0.05532 0.05532 0.000001000.00000 77 D31 0.05525 0.05525 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00720 -0.00720 0.000001000.00000 80 D34 -0.01566 -0.01566 0.000001000.00000 81 D35 0.00720 0.00720 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00846 -0.00846 0.000001000.00000 84 D38 0.01566 0.01566 0.000001000.00000 85 D39 0.00846 0.00846 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05532 -0.05532 0.000001000.00000 88 D42 -0.05525 -0.05525 0.000001000.00000 RFO step: Lambda0=5.063403058D-02 Lambda=-1.00571992D-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)= 0.05369417 RMS(Int)= 0.00118686 Iteration 2 RMS(Cart)= 0.00156421 RMS(Int)= 0.00024159 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00024158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.05240 0.00000 -0.01950 -0.01902 2.66222 R2 2.06601 -0.00471 0.00000 -0.00206 -0.00206 2.06395 R3 2.06589 -0.00354 0.00000 -0.00155 -0.00155 2.06434 R4 2.68124 -0.05240 0.00000 -0.01852 -0.01902 2.66222 R5 2.06336 -0.02701 0.00000 -0.01156 -0.01156 2.05179 R6 4.64032 0.08968 0.00000 0.11802 0.12836 4.76867 R7 2.06601 -0.00471 0.00000 -0.00199 -0.00206 2.06395 R8 2.06589 -0.00354 0.00000 -0.00149 -0.00155 2.06434 R9 2.68124 -0.05240 0.00000 -0.01852 -0.01902 2.66222 R10 2.06589 -0.00354 0.00000 -0.00149 -0.00155 2.06434 R11 2.06601 -0.00471 0.00000 -0.00199 -0.00206 2.06395 R12 2.68124 -0.05240 0.00000 -0.01950 -0.01902 2.66222 R13 2.06336 -0.02701 0.00000 -0.01156 -0.01156 2.05179 R14 2.06601 -0.00471 0.00000 -0.00206 -0.00206 2.06395 R15 2.06589 -0.00354 0.00000 -0.00155 -0.00155 2.06434 R16 4.64032 0.08968 0.00000 0.12835 0.12836 4.76867 A1 2.10959 -0.00495 0.00000 -0.00401 -0.00430 2.10529 A2 2.08293 -0.00805 0.00000 -0.00598 -0.00553 2.07740 A3 1.97344 0.00991 0.00000 0.00583 0.00569 1.97914 A4 2.18612 0.05184 0.00000 0.02572 0.02545 2.21157 A5 2.04850 -0.02602 0.00000 -0.01289 -0.01289 2.03560 A6 2.04850 -0.02602 0.00000 -0.01306 -0.01289 2.03560 A7 1.40839 0.03786 0.00000 0.03872 0.03630 1.44469 A8 2.10959 -0.00495 0.00000 -0.00447 -0.00430 2.10529 A9 2.08293 -0.00805 0.00000 -0.00642 -0.00553 2.07740 A10 1.81115 0.01136 0.00000 0.01047 0.01001 1.82115 A11 1.95595 -0.04522 0.00000 -0.03948 -0.03943 1.91651 A12 1.97344 0.00991 0.00000 0.00533 0.00569 1.97914 A13 1.40839 0.03786 0.00000 0.03872 0.03630 1.44469 A14 1.95595 -0.04522 0.00000 -0.03948 -0.03943 1.91651 A15 1.81115 0.01136 0.00000 0.01047 0.01001 1.82115 A16 2.08293 -0.00805 0.00000 -0.00642 -0.00553 2.07740 A17 2.10959 -0.00495 0.00000 -0.00447 -0.00430 2.10529 A18 1.97344 0.00991 0.00000 0.00533 0.00569 1.97914 A19 2.18612 0.05184 0.00000 0.02572 0.02545 2.21157 A20 2.04850 -0.02602 0.00000 -0.01306 -0.01289 2.03560 A21 2.04850 -0.02602 0.00000 -0.01289 -0.01289 2.03560 A22 2.10959 -0.00495 0.00000 -0.00401 -0.00430 2.10529 A23 2.08293 -0.00805 0.00000 -0.00598 -0.00553 2.07740 A24 1.97344 0.00991 0.00000 0.00583 0.00569 1.97914 A25 1.40839 0.03786 0.00000 0.03671 0.03630 1.44469 A26 1.81115 0.01136 0.00000 0.00975 0.01001 1.82115 A27 1.95595 -0.04522 0.00000 -0.03948 -0.03943 1.91651 A28 1.40839 0.03786 0.00000 0.03671 0.03630 1.44469 A29 1.81115 0.01136 0.00000 0.00975 0.01001 1.82115 A30 1.95595 -0.04522 0.00000 -0.03948 -0.03943 1.91651 D1 -2.63547 -0.02259 0.00000 -0.03605 -0.03381 -2.66927 D2 0.51984 -0.00435 0.00000 -0.01521 -0.01527 0.50457 D3 -0.02985 -0.02621 0.00000 -0.04313 -0.04074 -0.07059 D4 3.12546 -0.00797 0.00000 -0.02230 -0.02220 3.10326 D5 -1.89280 0.05797 0.00000 0.06786 0.06654 -1.82626 D6 2.63547 0.02259 0.00000 0.03304 0.03381 2.66927 D7 0.02985 0.02621 0.00000 0.04321 0.04074 0.07059 D8 1.23508 0.03973 0.00000 0.04703 0.04800 1.28308 D9 -0.51984 0.00435 0.00000 0.01221 0.01527 -0.50457 D10 -3.12546 0.00797 0.00000 0.02238 0.02220 -3.10326 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05941 0.00404 0.00000 0.00629 0.00543 2.06484 D13 -2.08883 -0.00149 0.00000 -0.00219 -0.00278 -2.09161 D14 2.08883 0.00149 0.00000 0.00219 0.00278 2.09161 D15 -2.13495 0.00552 0.00000 0.00849 0.00821 -2.12674 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05941 -0.00404 0.00000 -0.00629 -0.00543 -2.06484 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13495 -0.00552 0.00000 -0.00849 -0.00821 2.12674 D20 1.89280 -0.05797 0.00000 -0.06786 -0.06654 1.82626 D21 -1.23508 -0.03973 0.00000 -0.04703 -0.04800 -1.28308 D22 -0.02985 -0.02621 0.00000 -0.04321 -0.04074 -0.07059 D23 3.12546 -0.00797 0.00000 -0.02238 -0.02220 3.10326 D24 -2.63547 -0.02259 0.00000 -0.03304 -0.03381 -2.66927 D25 0.51984 -0.00435 0.00000 -0.01221 -0.01527 0.50457 D26 2.63547 0.02259 0.00000 0.03605 0.03381 2.66927 D27 0.02985 0.02621 0.00000 0.04313 0.04074 0.07059 D28 -0.51984 0.00435 0.00000 0.01521 0.01527 -0.50457 D29 -3.12546 0.00797 0.00000 0.02230 0.02220 -3.10326 D30 1.89280 -0.05797 0.00000 -0.06885 -0.06654 1.82626 D31 -1.23508 -0.03973 0.00000 -0.04802 -0.04800 -1.28308 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08883 0.00149 0.00000 0.00232 0.00278 2.09161 D34 -2.05941 -0.00404 0.00000 -0.00602 -0.00543 -2.06484 D35 -2.08883 -0.00149 0.00000 -0.00232 -0.00278 -2.09161 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.13495 -0.00552 0.00000 -0.00834 -0.00821 2.12674 D38 2.05941 0.00404 0.00000 0.00602 0.00543 2.06484 D39 -2.13495 0.00552 0.00000 0.00834 0.00821 -2.12674 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.89280 0.05797 0.00000 0.06885 0.06654 -1.82626 D42 1.23508 0.03973 0.00000 0.04802 0.04800 1.28308 Item Value Threshold Converged? Maximum Force 0.089680 0.000450 NO RMS Force 0.029580 0.000300 NO Maximum Displacement 0.221663 0.001800 NO RMS Displacement 0.054304 0.001200 NO Predicted change in Energy=-7.408998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150281 -2.100227 -0.228675 2 6 0 -1.297739 -0.755626 -0.622353 3 6 0 -0.362341 0.282212 -0.441797 4 6 0 -1.960544 0.974144 1.384372 5 6 0 -2.671510 -0.160861 0.947370 6 6 0 -2.748484 -1.408295 1.597495 7 1 0 -3.616509 -2.056169 1.457220 8 1 0 -2.270758 -1.528204 2.572552 9 1 0 -3.190851 -0.074042 -0.002171 10 1 0 -1.453731 0.942183 2.351562 11 1 0 -2.282534 1.977281 1.096405 12 1 0 -0.341580 1.136957 -1.121404 13 1 0 0.613372 0.047243 -0.010390 14 1 0 -2.240699 -0.485405 -1.087852 15 1 0 -1.675556 -2.896493 -0.760589 16 1 0 -0.203654 -2.423143 0.210600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408786 0.000000 3 C 2.518389 1.408786 0.000000 4 C 3.565137 2.731000 2.523474 0.000000 5 C 2.731000 2.169106 2.731000 1.408786 0.000000 6 C 2.523474 2.731000 3.565137 2.518389 1.408786 7 H 2.987719 3.375312 4.434400 3.454030 2.178340 8 H 3.070758 3.427982 4.000745 2.787427 2.161353 9 H 2.884555 2.105482 2.884555 2.129518 1.085763 10 H 4.000745 3.427982 3.070758 1.092400 2.161353 11 H 4.434400 3.375312 2.987719 1.092193 2.178340 12 H 3.454030 2.178340 1.092193 2.987719 3.375312 13 H 2.787427 2.161353 1.092400 3.070758 3.427982 14 H 2.129518 1.085763 2.129518 2.884555 2.105482 15 H 1.092193 2.178340 3.454030 4.434400 3.375312 16 H 1.092400 2.161353 2.787427 4.000745 3.427982 6 7 8 9 10 6 C 0.000000 7 H 1.092193 0.000000 8 H 1.092400 1.825859 0.000000 9 H 2.129518 2.497966 3.096830 0.000000 10 H 2.787427 3.803626 2.611356 3.096830 0.000000 11 H 3.454030 4.263613 3.803626 2.497966 1.825859 12 H 4.434400 5.250764 4.946728 3.292043 3.651891 13 H 4.000745 4.946728 4.179932 3.806165 3.263840 14 H 2.884555 3.292043 3.806165 1.500237 3.806165 15 H 2.987719 3.064656 3.651891 3.292043 4.946728 16 H 3.070758 3.651891 3.263840 3.806165 4.179932 11 12 13 14 15 11 H 0.000000 12 H 3.064656 0.000000 13 H 3.651891 1.825859 0.000000 14 H 3.292043 2.497966 3.096830 0.000000 15 H 5.250764 4.263613 3.803626 2.497966 0.000000 16 H 4.946728 3.803626 2.611356 3.096830 1.825859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.259195 1.261737 0.192231 2 6 0 0.000000 1.084553 -0.414162 3 6 0 -1.259195 1.261737 0.192231 4 6 0 -1.259195 -1.261737 0.192231 5 6 0 0.000000 -1.084553 -0.414162 6 6 0 1.259195 -1.261737 0.192231 7 1 0 2.131807 -1.532328 -0.406279 8 1 0 1.305678 -1.631920 1.218945 9 1 0 0.000000 -0.750118 -1.447136 10 1 0 -1.305678 -1.631920 1.218945 11 1 0 -2.131807 -1.532328 -0.406279 12 1 0 -2.131807 1.532328 -0.406279 13 1 0 -1.305678 1.631920 1.218945 14 1 0 0.000000 0.750118 -1.447136 15 1 0 2.131807 1.532328 -0.406279 16 1 0 1.305678 1.631920 1.218945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2804800 3.5404003 2.2235813 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 223.5915018606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.453171249 A.U. after 13 cycles Convg = 0.5893D-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 0.008350301 0.021892211 -0.011747209 2 6 0.064754665 -0.025881496 -0.049916318 3 6 -0.006866112 -0.024116607 -0.007631455 4 6 -0.016729495 -0.019846316 0.003638827 5 6 -0.041938338 0.020310579 0.071995232 6 6 -0.001513082 0.026162501 -0.000476927 7 1 0.007898476 -0.001360722 -0.009991499 8 1 0.003158971 0.000111614 -0.004519446 9 1 -0.018385578 0.007894962 0.020281902 10 1 0.002235106 -0.002681814 -0.004269558 11 1 0.006628511 -0.005200628 -0.009647998 12 1 -0.009339206 0.001712496 0.008597333 13 1 -0.004403107 0.000192159 0.003315521 14 1 0.017697369 -0.007726926 -0.020947868 15 1 -0.008069241 0.005552402 0.008253832 16 1 -0.003479241 0.002985587 0.003065632 ------------------------------------------------------------------- Cartesian Forces: Max 0.071995232 RMS 0.020340158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046298916 RMS 0.016259414 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 --- 0.05075 0.01804 0.01842 0.02060 0.03191 Eigenvalues --- 0.03415 0.03994 0.00688 0.05156 0.05229 Eigenvalues --- 0.05238 0.05340 0.06034 0.06924 0.07344 Eigenvalues --- 0.07725 0.07775 0.07997 0.08414 0.08513 Eigenvalues --- 0.08608 0.10172 0.12289 0.15988 0.15992 Eigenvalues --- 0.16510 0.17622 0.32546 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38438 0.40398 0.40723 Eigenvalues --- 0.42026 0.536881000.000001000.000001000.00000 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 0.05459 0.00410 0.00302 -0.05459 0.00000 R6 R7 R8 R9 R10 1 0.57937 -0.00410 -0.00302 -0.05459 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05459 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57937 -0.02878 -0.02298 -0.02791 0.00000 A5 A6 A7 A8 A9 1 -0.00936 0.00936 -0.11228 0.02878 0.02298 A10 A11 A12 A13 A14 1 -0.04172 0.00054 0.02791 -0.11228 0.00054 A15 A16 A17 A18 A19 1 -0.04172 0.02298 0.02878 0.02791 0.00000 A20 A21 A22 A23 A24 1 0.00936 -0.00936 -0.02878 -0.02298 -0.02791 A25 A26 A27 A28 A29 1 0.11228 0.04172 -0.00054 0.11228 0.04172 A30 D1 D2 D3 D4 1 -0.00054 0.16789 0.16774 -0.00460 -0.00475 D5 D6 D7 D8 D9 1 0.05451 0.16789 -0.00460 0.05435 0.16774 D10 D11 D12 D13 D14 1 -0.00475 0.00000 -0.01379 -0.00474 0.00474 D15 D16 D17 D18 D19 1 -0.00905 0.00000 0.01379 0.00000 0.00905 D20 D21 D22 D23 D24 1 -0.05451 -0.05435 0.00460 0.00475 -0.16789 D25 D26 D27 D28 D29 1 -0.16774 -0.16789 0.00460 -0.16774 0.00475 D30 D31 D32 D33 D34 1 0.05451 0.05435 0.00000 -0.00474 -0.01379 D35 D36 D37 D38 D39 1 0.00474 0.00000 -0.00905 0.01379 0.00905 D40 D41 D42 1 0.00000 -0.05451 -0.05435 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.05459 0.00000 0.05075 2 R2 0.00410 0.00410 0.00000 0.01804 3 R3 0.00302 0.00302 0.00000 0.01842 4 R4 -0.05459 -0.05459 0.00407 0.02060 5 R5 0.00000 0.00000 0.00000 0.03191 6 R6 0.57937 0.57937 -0.00877 0.03415 7 R7 -0.00410 -0.00410 0.00000 0.03994 8 R8 -0.00302 -0.00302 0.00000 0.00688 9 R9 -0.05459 -0.05459 0.01183 0.05156 10 R10 -0.00302 -0.00302 0.00000 0.05229 11 R11 -0.00410 -0.00410 0.00000 0.05238 12 R12 0.05459 0.05459 0.00000 0.05340 13 R13 0.00000 0.00000 0.00000 0.06034 14 R14 0.00410 0.00410 0.00807 0.06924 15 R15 0.00302 0.00302 0.00000 0.07344 16 R16 -0.57937 -0.57937 -0.00269 0.07725 17 A1 -0.02878 -0.02878 0.00000 0.07775 18 A2 -0.02298 -0.02298 0.00000 0.07997 19 A3 -0.02791 -0.02791 0.00754 0.08414 20 A4 0.00000 0.00000 0.00000 0.08513 21 A5 -0.00936 -0.00936 0.00000 0.08608 22 A6 0.00936 0.00936 0.00000 0.10172 23 A7 -0.11228 -0.11228 0.00000 0.12289 24 A8 0.02878 0.02878 0.00000 0.15988 25 A9 0.02298 0.02298 0.00000 0.15992 26 A10 -0.04172 -0.04172 -0.02260 0.16510 27 A11 0.00054 0.00054 0.00000 0.17622 28 A12 0.02791 0.02791 0.01580 0.32546 29 A13 -0.11228 -0.11228 0.00000 0.34433 30 A14 0.00054 0.00054 -0.00437 0.34435 31 A15 -0.04172 -0.04172 0.00000 0.34436 32 A16 0.02298 0.02298 0.00000 0.34436 33 A17 0.02878 0.02878 0.00000 0.34442 34 A18 0.02791 0.02791 -0.00209 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00936 0.00936 0.00000 0.34443 37 A21 -0.00936 -0.00936 0.00000 0.34596 38 A22 -0.02878 -0.02878 0.00000 0.38438 39 A23 -0.02298 -0.02298 -0.00438 0.40398 40 A24 -0.02791 -0.02791 0.00000 0.40723 41 A25 0.11228 0.11228 0.00000 0.42026 42 A26 0.04172 0.04172 0.06819 0.53688 43 A27 -0.00054 -0.00054 0.000001000.00000 44 A28 0.11228 0.11228 0.000001000.00000 45 A29 0.04172 0.04172 0.000001000.00000 46 A30 -0.00054 -0.00054 0.000001000.00000 47 D1 0.16789 0.16789 0.000001000.00000 48 D2 0.16774 0.16774 0.000001000.00000 49 D3 -0.00460 -0.00460 0.000001000.00000 50 D4 -0.00475 -0.00475 0.000001000.00000 51 D5 0.05451 0.05451 0.000001000.00000 52 D6 0.16789 0.16789 0.000001000.00000 53 D7 -0.00460 -0.00460 0.000001000.00000 54 D8 0.05435 0.05435 0.000001000.00000 55 D9 0.16774 0.16774 0.000001000.00000 56 D10 -0.00475 -0.00475 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01379 -0.01379 0.000001000.00000 59 D13 -0.00474 -0.00474 0.000001000.00000 60 D14 0.00474 0.00474 0.000001000.00000 61 D15 -0.00905 -0.00905 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01379 0.01379 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00905 0.00905 0.000001000.00000 66 D20 -0.05451 -0.05451 0.000001000.00000 67 D21 -0.05435 -0.05435 0.000001000.00000 68 D22 0.00460 0.00460 0.000001000.00000 69 D23 0.00475 0.00475 0.000001000.00000 70 D24 -0.16789 -0.16789 0.000001000.00000 71 D25 -0.16774 -0.16774 0.000001000.00000 72 D26 -0.16789 -0.16789 0.000001000.00000 73 D27 0.00460 0.00460 0.000001000.00000 74 D28 -0.16774 -0.16774 0.000001000.00000 75 D29 0.00475 0.00475 0.000001000.00000 76 D30 0.05451 0.05451 0.000001000.00000 77 D31 0.05435 0.05435 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00474 -0.00474 0.000001000.00000 80 D34 -0.01379 -0.01379 0.000001000.00000 81 D35 0.00474 0.00474 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00905 -0.00905 0.000001000.00000 84 D38 0.01379 0.01379 0.000001000.00000 85 D39 0.00905 0.00905 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05451 -0.05451 0.000001000.00000 88 D42 -0.05435 -0.05435 0.000001000.00000 RFO step: Lambda0=5.075143971D-02 Lambda=-1.73758968D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.03391781 RMS(Int)= 0.00103838 Iteration 2 RMS(Cart)= 0.00110479 RMS(Int)= 0.00045273 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00045273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66222 -0.03532 0.00000 -0.02569 -0.02526 2.63696 R2 2.06395 -0.00419 0.00000 -0.00539 -0.00539 2.05856 R3 2.06434 -0.00266 0.00000 -0.00281 -0.00281 2.06152 R4 2.66222 -0.03532 0.00000 -0.02469 -0.02526 2.63696 R5 2.05179 -0.00831 0.00000 0.00962 0.00962 2.06141 R6 4.76867 0.04630 0.00000 0.03728 0.04788 4.81655 R7 2.06395 -0.00419 0.00000 -0.00531 -0.00539 2.05856 R8 2.06434 -0.00266 0.00000 -0.00276 -0.00281 2.06152 R9 2.66222 -0.03532 0.00000 -0.02469 -0.02526 2.63696 R10 2.06434 -0.00266 0.00000 -0.00276 -0.00281 2.06152 R11 2.06395 -0.00419 0.00000 -0.00531 -0.00539 2.05856 R12 2.66222 -0.03532 0.00000 -0.02569 -0.02526 2.63696 R13 2.05179 -0.00831 0.00000 0.00962 0.00962 2.06141 R14 2.06395 -0.00419 0.00000 -0.00539 -0.00539 2.05856 R15 2.06434 -0.00266 0.00000 -0.00281 -0.00281 2.06152 R16 4.76867 0.04630 0.00000 0.04789 0.04788 4.81655 A1 2.10529 -0.00288 0.00000 0.00146 0.00163 2.10691 A2 2.07740 -0.00319 0.00000 0.00283 0.00283 2.08022 A3 1.97914 0.00654 0.00000 0.01416 0.01329 1.99242 A4 2.21157 0.01989 0.00000 -0.02368 -0.02494 2.18662 A5 2.03560 -0.01012 0.00000 0.01092 0.01033 2.04593 A6 2.03560 -0.01012 0.00000 0.01075 0.01033 2.04593 A7 1.44469 0.01903 0.00000 0.03143 0.03050 1.47519 A8 2.10529 -0.00288 0.00000 0.00093 0.00163 2.10691 A9 2.07740 -0.00319 0.00000 0.00240 0.00283 2.08022 A10 1.82115 0.00398 0.00000 -0.03090 -0.03238 1.78877 A11 1.91651 -0.02507 0.00000 -0.03368 -0.03413 1.88238 A12 1.97914 0.00654 0.00000 0.01365 0.01329 1.99242 A13 1.44469 0.01903 0.00000 0.03143 0.03050 1.47519 A14 1.91651 -0.02507 0.00000 -0.03368 -0.03413 1.88238 A15 1.82115 0.00398 0.00000 -0.03090 -0.03238 1.78877 A16 2.07740 -0.00319 0.00000 0.00240 0.00283 2.08022 A17 2.10529 -0.00288 0.00000 0.00093 0.00163 2.10691 A18 1.97914 0.00654 0.00000 0.01365 0.01329 1.99242 A19 2.21157 0.01989 0.00000 -0.02368 -0.02494 2.18662 A20 2.03560 -0.01012 0.00000 0.01075 0.01033 2.04593 A21 2.03560 -0.01012 0.00000 0.01092 0.01033 2.04593 A22 2.10529 -0.00288 0.00000 0.00146 0.00163 2.10691 A23 2.07740 -0.00319 0.00000 0.00283 0.00283 2.08022 A24 1.97914 0.00654 0.00000 0.01416 0.01329 1.99242 A25 1.44469 0.01903 0.00000 0.02937 0.03050 1.47519 A26 1.82115 0.00398 0.00000 -0.03166 -0.03238 1.78877 A27 1.91651 -0.02507 0.00000 -0.03367 -0.03413 1.88238 A28 1.44469 0.01903 0.00000 0.02937 0.03050 1.47519 A29 1.82115 0.00398 0.00000 -0.03166 -0.03238 1.78877 A30 1.91651 -0.02507 0.00000 -0.03367 -0.03413 1.88238 D1 -2.66927 -0.01773 0.00000 -0.09166 -0.08891 -2.75819 D2 0.50457 -0.00414 0.00000 -0.01400 -0.01395 0.49062 D3 -0.07059 -0.01480 0.00000 -0.04939 -0.04686 -0.11744 D4 3.10326 -0.00122 0.00000 0.02827 0.02811 3.13137 D5 -1.82626 0.03335 0.00000 0.07084 0.06905 -1.75721 D6 2.66927 0.01773 0.00000 0.08858 0.08891 2.75819 D7 0.07059 0.01480 0.00000 0.04947 0.04686 0.11744 D8 1.28308 0.01977 0.00000 -0.00681 -0.00592 1.27717 D9 -0.50457 0.00414 0.00000 0.01093 0.01395 -0.49062 D10 -3.10326 0.00122 0.00000 -0.02818 -0.02811 -3.13137 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06484 0.00183 0.00000 0.01159 0.01097 2.07580 D13 -2.09161 -0.00126 0.00000 -0.00792 -0.00781 -2.09941 D14 2.09161 0.00126 0.00000 0.00792 0.00781 2.09941 D15 -2.12674 0.00309 0.00000 0.01951 0.01877 -2.10797 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06484 -0.00183 0.00000 -0.01159 -0.01097 -2.07580 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12674 -0.00309 0.00000 -0.01951 -0.01877 2.10797 D20 1.82626 -0.03335 0.00000 -0.07084 -0.06905 1.75721 D21 -1.28308 -0.01977 0.00000 0.00681 0.00592 -1.27717 D22 -0.07059 -0.01480 0.00000 -0.04947 -0.04686 -0.11744 D23 3.10326 -0.00122 0.00000 0.02818 0.02811 3.13137 D24 -2.66927 -0.01773 0.00000 -0.08858 -0.08891 -2.75819 D25 0.50457 -0.00414 0.00000 -0.01093 -0.01395 0.49062 D26 2.66927 0.01773 0.00000 0.09166 0.08891 2.75819 D27 0.07059 0.01480 0.00000 0.04939 0.04686 0.11744 D28 -0.50457 0.00414 0.00000 0.01400 0.01395 -0.49062 D29 -3.10326 0.00122 0.00000 -0.02827 -0.02811 -3.13137 D30 1.82626 -0.03335 0.00000 -0.07184 -0.06905 1.75721 D31 -1.28308 -0.01977 0.00000 0.00581 0.00592 -1.27717 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09161 0.00126 0.00000 0.00801 0.00781 2.09941 D34 -2.06484 -0.00183 0.00000 -0.01133 -0.01097 -2.07580 D35 -2.09161 -0.00126 0.00000 -0.00801 -0.00781 -2.09941 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.12674 -0.00309 0.00000 -0.01934 -0.01877 2.10797 D38 2.06484 0.00183 0.00000 0.01133 0.01097 2.07580 D39 -2.12674 0.00309 0.00000 0.01934 0.01877 -2.10797 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.82626 0.03335 0.00000 0.07184 0.06905 -1.75721 D42 1.28308 0.01977 0.00000 -0.00581 -0.00592 1.27717 Item Value Threshold Converged? Maximum Force 0.046299 0.000450 NO RMS Force 0.016259 0.000300 NO Maximum Displacement 0.127069 0.001800 NO RMS Displacement 0.034272 0.001200 NO Predicted change in Energy=-2.443848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.137473 -2.084576 -0.240902 2 6 0 -1.278066 -0.767203 -0.679029 3 6 0 -0.361953 0.260309 -0.450666 4 6 0 -1.976204 0.959189 1.393840 5 6 0 -2.723592 -0.141371 0.972684 6 6 0 -2.751723 -1.385696 1.603603 7 1 0 -3.588957 -2.066450 1.454345 8 1 0 -2.240890 -1.509141 2.559583 9 1 0 -3.253012 -0.051215 0.023188 10 1 0 -1.441682 0.907369 2.343413 11 1 0 -2.254442 1.968632 1.093383 12 1 0 -0.341798 1.140564 -1.092078 13 1 0 0.596193 0.025083 0.014857 14 1 0 -2.221819 -0.497664 -1.155093 15 1 0 -1.676313 -2.894518 -0.731116 16 1 0 -0.203015 -2.391427 0.231028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395419 0.000000 3 C 2.478692 1.395419 0.000000 4 C 3.555328 2.786505 2.548811 0.000000 5 C 2.786505 2.282404 2.786505 1.395419 0.000000 6 C 2.548811 2.786505 3.555328 2.478692 1.395419 7 H 2.980598 3.402873 4.410944 3.429158 2.164898 8 H 3.064535 3.459207 3.965219 2.742567 2.149894 9 H 2.946151 2.214985 2.946151 2.128343 1.090852 10 H 3.965219 3.459207 3.064535 1.090911 2.149894 11 H 4.410944 3.402873 2.980598 1.089342 2.164898 12 H 3.429158 2.164898 1.089342 2.980598 3.402873 13 H 2.742567 2.149894 1.090911 3.064535 3.459207 14 H 2.128343 1.090852 2.128343 2.946151 2.214985 15 H 1.089342 2.164898 3.429158 4.410944 3.402873 16 H 1.090911 2.149894 2.742567 3.965219 3.459207 6 7 8 9 10 6 C 0.000000 7 H 1.089342 0.000000 8 H 1.090911 1.830145 0.000000 9 H 2.128343 2.494443 3.095682 0.000000 10 H 2.742567 3.774233 2.554405 3.095682 0.000000 11 H 3.429158 4.265339 3.774233 2.494443 1.830145 12 H 4.410944 5.226209 4.895112 3.337563 3.614792 13 H 3.965219 4.895112 4.108348 3.849971 3.217691 14 H 2.946151 3.337563 3.849971 1.628196 3.849971 15 H 2.980598 3.019958 3.614792 3.337563 4.895112 16 H 3.064535 3.614792 3.217691 3.849971 4.108348 11 12 13 14 15 11 H 0.000000 12 H 3.019958 0.000000 13 H 3.614792 1.830145 0.000000 14 H 3.337563 2.494443 3.095682 0.000000 15 H 5.226209 4.265339 3.774233 2.494443 0.000000 16 H 4.895112 3.774233 2.554405 3.095682 1.830145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.239346 1.274406 0.196111 2 6 0 0.000000 1.141202 -0.431162 3 6 0 -1.239346 1.274406 0.196111 4 6 0 -1.239346 -1.274406 0.196111 5 6 0 0.000000 -1.141202 -0.431162 6 6 0 1.239346 -1.274406 0.196111 7 1 0 2.132669 -1.509979 -0.381076 8 1 0 1.277203 -1.608845 1.233803 9 1 0 0.000000 -0.814098 -1.471816 10 1 0 -1.277203 -1.608845 1.233803 11 1 0 -2.132669 -1.509979 -0.381076 12 1 0 -2.132669 1.509979 -0.381076 13 1 0 -1.277203 1.608845 1.233803 14 1 0 0.000000 0.814098 -1.471816 15 1 0 2.132669 1.509979 -0.381076 16 1 0 1.277203 1.608845 1.233803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3555104 3.4246965 2.2086901 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 223.1825359778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (A2) (B1) (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) = -234.479439146 A.U. after 12 cycles Convg = 0.2044D-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 0.003589834 0.011686810 -0.007072741 2 6 0.044127384 -0.017745525 -0.035228086 3 6 -0.004405753 -0.012488896 -0.004910085 4 6 -0.009709822 -0.010192532 0.001150549 5 6 -0.029728074 0.014229738 0.049162017 6 6 -0.001714234 0.013983174 -0.001012107 7 1 0.006092568 -0.002002380 -0.008088820 8 1 0.002419560 -0.000148602 -0.003459192 9 1 -0.012958999 0.005811014 0.017048739 10 1 0.001850643 -0.001868798 -0.003305311 11 1 0.005656763 -0.003320093 -0.007970943 12 1 -0.007340968 0.002307194 0.006880767 13 1 -0.003312886 0.000366720 0.002594737 14 1 0.015083119 -0.006329647 -0.014993270 15 1 -0.006905163 0.003624907 0.006762890 16 1 -0.002743969 0.002086916 0.002440856 ------------------------------------------------------------------- Cartesian Forces: Max 0.049162017 RMS 0.013909373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030072245 RMS 0.011288991 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 --- 0.05039 0.01813 0.01849 0.01880 0.02657 Eigenvalues --- 0.03257 0.04103 0.04890 0.00655 0.05421 Eigenvalues --- 0.05431 0.05568 0.06035 0.07365 0.07395 Eigenvalues --- 0.07703 0.07892 0.07926 0.08187 0.08361 Eigenvalues --- 0.08465 0.10202 0.12215 0.14963 0.15905 Eigenvalues --- 0.15909 0.17494 0.32304 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34443 Eigenvalues --- 0.34443 0.34596 0.38594 0.39485 0.40681 Eigenvalues --- 0.42086 0.506731000.000001000.000001000.00000 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 0.05439 0.00410 0.00302 -0.05439 0.00000 R6 R7 R8 R9 R10 1 0.57820 -0.00410 -0.00302 -0.05439 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05439 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57820 -0.02708 -0.02077 -0.02591 0.00000 A5 A6 A7 A8 A9 1 -0.00925 0.00925 -0.11211 0.02708 0.02077 A10 A11 A12 A13 A14 1 -0.04025 -0.00055 0.02591 -0.11211 -0.00055 A15 A16 A17 A18 A19 1 -0.04025 0.02077 0.02708 0.02591 0.00000 A20 A21 A22 A23 A24 1 0.00925 -0.00925 -0.02708 -0.02077 -0.02591 A25 A26 A27 A28 A29 1 0.11211 0.04025 0.00055 0.11211 0.04025 A30 D1 D2 D3 D4 1 0.00055 0.16905 0.16854 -0.00434 -0.00486 D5 D6 D7 D8 D9 1 0.05700 0.16905 -0.00434 0.05649 0.16854 D10 D11 D12 D13 D14 1 -0.00486 0.00000 -0.01348 -0.00452 0.00452 D15 D16 D17 D18 D19 1 -0.00896 0.00000 0.01348 0.00000 0.00896 D20 D21 D22 D23 D24 1 -0.05700 -0.05649 0.00434 0.00486 -0.16905 D25 D26 D27 D28 D29 1 -0.16854 -0.16905 0.00434 -0.16854 0.00486 D30 D31 D32 D33 D34 1 0.05700 0.05649 0.00000 -0.00452 -0.01348 D35 D36 D37 D38 D39 1 0.00452 0.00000 -0.00896 0.01348 0.00896 D40 D41 D42 1 0.00000 -0.05700 -0.05649 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05439 0.05439 0.00000 0.05039 2 R2 0.00410 0.00410 0.00000 0.01813 3 R3 0.00302 0.00302 -0.01398 0.01849 4 R4 -0.05439 -0.05439 0.00000 0.01880 5 R5 0.00000 0.00000 0.01070 0.02657 6 R6 0.57820 0.57820 0.00000 0.03257 7 R7 -0.00410 -0.00410 0.00000 0.04103 8 R8 -0.00302 -0.00302 0.01023 0.04890 9 R9 -0.05439 -0.05439 0.00000 0.00655 10 R10 -0.00302 -0.00302 0.00000 0.05421 11 R11 -0.00410 -0.00410 0.00000 0.05431 12 R12 0.05439 0.05439 0.00000 0.05568 13 R13 0.00000 0.00000 0.00000 0.06035 14 R14 0.00410 0.00410 0.00000 0.07365 15 R15 0.00302 0.00302 0.00678 0.07395 16 R16 -0.57820 -0.57820 -0.00360 0.07703 17 A1 -0.02708 -0.02708 0.00000 0.07892 18 A2 -0.02077 -0.02077 0.00000 0.07926 19 A3 -0.02591 -0.02591 0.00392 0.08187 20 A4 0.00000 0.00000 0.00000 0.08361 21 A5 -0.00925 -0.00925 0.00000 0.08465 22 A6 0.00925 0.00925 0.00000 0.10202 23 A7 -0.11211 -0.11211 0.00000 0.12215 24 A8 0.02708 0.02708 -0.01807 0.14963 25 A9 0.02077 0.02077 0.00000 0.15905 26 A10 -0.04025 -0.04025 0.00000 0.15909 27 A11 -0.00055 -0.00055 0.00000 0.17494 28 A12 0.02591 0.02591 0.01180 0.32304 29 A13 -0.11211 -0.11211 0.00000 0.34433 30 A14 -0.00055 -0.00055 -0.00270 0.34436 31 A15 -0.04025 -0.04025 0.00000 0.34436 32 A16 0.02077 0.02077 0.00000 0.34436 33 A17 0.02708 0.02708 -0.00129 0.34441 34 A18 0.02591 0.02591 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00925 0.00925 0.00000 0.34443 37 A21 -0.00925 -0.00925 0.00000 0.34596 38 A22 -0.02708 -0.02708 0.00000 0.38594 39 A23 -0.02077 -0.02077 0.00619 0.39485 40 A24 -0.02591 -0.02591 0.00000 0.40681 41 A25 0.11211 0.11211 0.00000 0.42086 42 A26 0.04025 0.04025 -0.04245 0.50673 43 A27 0.00055 0.00055 0.000001000.00000 44 A28 0.11211 0.11211 0.000001000.00000 45 A29 0.04025 0.04025 0.000001000.00000 46 A30 0.00055 0.00055 0.000001000.00000 47 D1 0.16905 0.16905 0.000001000.00000 48 D2 0.16854 0.16854 0.000001000.00000 49 D3 -0.00434 -0.00434 0.000001000.00000 50 D4 -0.00486 -0.00486 0.000001000.00000 51 D5 0.05700 0.05700 0.000001000.00000 52 D6 0.16905 0.16905 0.000001000.00000 53 D7 -0.00434 -0.00434 0.000001000.00000 54 D8 0.05649 0.05649 0.000001000.00000 55 D9 0.16854 0.16854 0.000001000.00000 56 D10 -0.00486 -0.00486 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01348 -0.01348 0.000001000.00000 59 D13 -0.00452 -0.00452 0.000001000.00000 60 D14 0.00452 0.00452 0.000001000.00000 61 D15 -0.00896 -0.00896 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01348 0.01348 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00896 0.00896 0.000001000.00000 66 D20 -0.05700 -0.05700 0.000001000.00000 67 D21 -0.05649 -0.05649 0.000001000.00000 68 D22 0.00434 0.00434 0.000001000.00000 69 D23 0.00486 0.00486 0.000001000.00000 70 D24 -0.16905 -0.16905 0.000001000.00000 71 D25 -0.16854 -0.16854 0.000001000.00000 72 D26 -0.16905 -0.16905 0.000001000.00000 73 D27 0.00434 0.00434 0.000001000.00000 74 D28 -0.16854 -0.16854 0.000001000.00000 75 D29 0.00486 0.00486 0.000001000.00000 76 D30 0.05700 0.05700 0.000001000.00000 77 D31 0.05649 0.05649 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00452 -0.00452 0.000001000.00000 80 D34 -0.01348 -0.01348 0.000001000.00000 81 D35 0.00452 0.00452 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00896 -0.00896 0.000001000.00000 84 D38 0.01348 0.01348 0.000001000.00000 85 D39 0.00896 0.00896 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05700 -0.05700 0.000001000.00000 88 D42 -0.05649 -0.05649 0.000001000.00000 RFO step: Lambda0=5.038743649D-02 Lambda=-1.65659065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04054545 RMS(Int)= 0.00135356 Iteration 2 RMS(Cart)= 0.00149319 RMS(Int)= 0.00048952 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00048951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.01924 0.00000 -0.00330 -0.00312 2.63384 R2 2.05856 -0.00232 0.00000 -0.00190 -0.00190 2.05666 R3 2.06152 -0.00188 0.00000 -0.00213 -0.00213 2.05939 R4 2.63696 -0.01924 0.00000 -0.00283 -0.00312 2.63384 R5 2.06141 -0.00807 0.00000 -0.00020 -0.00020 2.06121 R6 4.81655 0.03007 0.00000 -0.02872 -0.02375 4.79281 R7 2.05856 -0.00232 0.00000 -0.00186 -0.00190 2.05666 R8 2.06152 -0.00188 0.00000 -0.00210 -0.00213 2.05939 R9 2.63696 -0.01924 0.00000 -0.00283 -0.00312 2.63384 R10 2.06152 -0.00188 0.00000 -0.00210 -0.00213 2.05939 R11 2.05856 -0.00232 0.00000 -0.00186 -0.00190 2.05666 R12 2.63696 -0.01924 0.00000 -0.00330 -0.00312 2.63384 R13 2.06141 -0.00807 0.00000 -0.00020 -0.00020 2.06121 R14 2.05856 -0.00232 0.00000 -0.00190 -0.00190 2.05666 R15 2.06152 -0.00188 0.00000 -0.00213 -0.00213 2.05939 R16 4.81655 0.03007 0.00000 -0.02374 -0.02375 4.79281 A1 2.10691 -0.00157 0.00000 0.00659 0.00673 2.11364 A2 2.08022 -0.00205 0.00000 0.00099 0.00109 2.08132 A3 1.99242 0.00449 0.00000 0.01017 0.00911 2.00154 A4 2.18662 0.01275 0.00000 -0.02696 -0.02758 2.15905 A5 2.04593 -0.00681 0.00000 0.01113 0.01084 2.05678 A6 2.04593 -0.00681 0.00000 0.01105 0.01084 2.05678 A7 1.47519 0.01423 0.00000 0.03419 0.03452 1.50972 A8 2.10691 -0.00157 0.00000 0.00636 0.00673 2.11364 A9 2.08022 -0.00205 0.00000 0.00082 0.00109 2.08132 A10 1.78877 0.00237 0.00000 -0.03064 -0.03190 1.75687 A11 1.88238 -0.01920 0.00000 -0.03913 -0.03962 1.84276 A12 1.99242 0.00449 0.00000 0.00994 0.00911 2.00154 A13 1.47519 0.01423 0.00000 0.03419 0.03452 1.50972 A14 1.88238 -0.01920 0.00000 -0.03913 -0.03962 1.84276 A15 1.78877 0.00237 0.00000 -0.03064 -0.03190 1.75687 A16 2.08022 -0.00205 0.00000 0.00082 0.00109 2.08132 A17 2.10691 -0.00157 0.00000 0.00636 0.00673 2.11364 A18 1.99242 0.00449 0.00000 0.00994 0.00911 2.00154 A19 2.18662 0.01275 0.00000 -0.02696 -0.02758 2.15905 A20 2.04593 -0.00681 0.00000 0.01105 0.01084 2.05678 A21 2.04593 -0.00681 0.00000 0.01113 0.01084 2.05678 A22 2.10691 -0.00157 0.00000 0.00659 0.00673 2.11364 A23 2.08022 -0.00205 0.00000 0.00099 0.00109 2.08132 A24 1.99242 0.00449 0.00000 0.01017 0.00911 2.00154 A25 1.47519 0.01423 0.00000 0.03323 0.03452 1.50972 A26 1.78877 0.00237 0.00000 -0.03099 -0.03190 1.75687 A27 1.88238 -0.01920 0.00000 -0.03913 -0.03962 1.84276 A28 1.47519 0.01423 0.00000 0.03323 0.03452 1.50972 A29 1.78877 0.00237 0.00000 -0.03099 -0.03190 1.75687 A30 1.88238 -0.01920 0.00000 -0.03913 -0.03962 1.84276 D1 -2.75819 -0.01423 0.00000 -0.08980 -0.08829 -2.84648 D2 0.49062 -0.00380 0.00000 -0.03613 -0.03605 0.45458 D3 -0.11744 -0.01101 0.00000 -0.04700 -0.04577 -0.16321 D4 3.13137 -0.00059 0.00000 0.00667 0.00648 3.13784 D5 -1.75721 0.02531 0.00000 0.07290 0.07186 -1.68535 D6 2.75819 0.01423 0.00000 0.08835 0.08829 2.84648 D7 0.11744 0.01101 0.00000 0.04704 0.04577 0.16321 D8 1.27717 0.01488 0.00000 0.01923 0.01961 1.29678 D9 -0.49062 0.00380 0.00000 0.03468 0.03605 -0.45458 D10 -3.13137 0.00059 0.00000 -0.00663 -0.00648 -3.13784 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07580 0.00101 0.00000 0.00895 0.00843 2.08423 D13 -2.09941 -0.00129 0.00000 -0.01281 -0.01253 -2.11194 D14 2.09941 0.00129 0.00000 0.01281 0.01253 2.11194 D15 -2.10797 0.00230 0.00000 0.02176 0.02096 -2.08701 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07580 -0.00101 0.00000 -0.00895 -0.00843 -2.08423 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10797 -0.00230 0.00000 -0.02176 -0.02096 2.08701 D20 1.75721 -0.02531 0.00000 -0.07290 -0.07186 1.68535 D21 -1.27717 -0.01488 0.00000 -0.01923 -0.01961 -1.29678 D22 -0.11744 -0.01101 0.00000 -0.04704 -0.04577 -0.16321 D23 3.13137 -0.00059 0.00000 0.00663 0.00648 3.13784 D24 -2.75819 -0.01423 0.00000 -0.08835 -0.08829 -2.84648 D25 0.49062 -0.00380 0.00000 -0.03468 -0.03605 0.45458 D26 2.75819 0.01423 0.00000 0.08980 0.08829 2.84648 D27 0.11744 0.01101 0.00000 0.04700 0.04577 0.16321 D28 -0.49062 0.00380 0.00000 0.03613 0.03605 -0.45458 D29 -3.13137 0.00059 0.00000 -0.00667 -0.00648 -3.13784 D30 1.75721 -0.02531 0.00000 -0.07339 -0.07186 1.68535 D31 -1.27717 -0.01488 0.00000 -0.01971 -0.01961 -1.29678 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09941 0.00129 0.00000 0.01285 0.01253 2.11194 D34 -2.07580 -0.00101 0.00000 -0.00883 -0.00843 -2.08423 D35 -2.09941 -0.00129 0.00000 -0.01285 -0.01253 -2.11194 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.10797 -0.00230 0.00000 -0.02168 -0.02096 2.08701 D38 2.07580 0.00101 0.00000 0.00883 0.00843 2.08423 D39 -2.10797 0.00230 0.00000 0.02168 0.02096 -2.08701 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.75721 0.02531 0.00000 0.07339 0.07186 -1.68535 D42 1.27717 0.01488 0.00000 0.01971 0.01961 1.29678 Item Value Threshold Converged? Maximum Force 0.030072 0.000450 NO RMS Force 0.011289 0.000300 NO Maximum Displacement 0.153653 0.001800 NO RMS Displacement 0.040827 0.001200 NO Predicted change in Energy=-1.698626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139531 -2.072674 -0.238532 2 6 0 -1.270392 -0.774079 -0.727527 3 6 0 -0.370529 0.252506 -0.446532 4 6 0 -1.976821 0.947940 1.388880 5 6 0 -2.768918 -0.125302 0.984747 6 6 0 -2.745824 -1.377239 1.596880 7 1 0 -3.550483 -2.093559 1.442315 8 1 0 -2.196894 -1.503809 2.529772 9 1 0 -3.328181 -0.023614 0.053828 10 1 0 -1.411035 0.872339 2.317212 11 1 0 -2.208089 1.965343 1.079222 12 1 0 -0.346753 1.159489 -1.047612 13 1 0 0.566071 0.016363 0.058094 14 1 0 -2.199013 -0.512480 -1.236403 15 1 0 -1.689147 -2.899413 -0.684520 16 1 0 -0.219788 -2.359784 0.270654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393768 0.000000 3 C 2.457863 1.393768 0.000000 4 C 3.531803 2.818434 2.536245 0.000000 5 C 2.818434 2.366089 2.818434 1.393768 0.000000 6 C 2.536245 2.818434 3.531803 2.457863 1.393768 7 H 2.939110 3.412924 4.379939 3.424906 2.166621 8 H 3.017470 3.464232 3.908789 2.713142 2.148161 9 H 3.012359 2.325555 3.012359 2.133648 1.090745 10 H 3.908789 3.464232 3.017470 1.089785 2.148161 11 H 4.379939 3.412924 2.939110 1.088338 2.166621 12 H 3.424906 2.166621 1.088338 2.939110 3.412924 13 H 2.713142 2.148161 1.089785 3.017470 3.464232 14 H 2.133648 1.090745 2.133648 3.012359 2.325555 15 H 1.088338 2.166621 3.424906 4.379939 3.412924 16 H 1.089785 2.148161 2.713142 3.908789 3.464232 6 7 8 9 10 6 C 0.000000 7 H 1.088338 0.000000 8 H 1.089785 1.833732 0.000000 9 H 2.133648 2.502396 3.098562 0.000000 10 H 2.713142 3.760217 2.511739 3.098562 0.000000 11 H 3.424906 4.290517 3.760217 2.502396 1.833732 12 H 4.379939 5.200571 4.828442 3.391432 3.540789 13 H 3.908789 4.828442 4.006755 3.894459 3.121739 14 H 3.012359 3.391432 3.894459 1.782893 3.894459 15 H 2.939110 2.938945 3.540789 3.391432 4.828442 16 H 3.017470 3.540789 3.121739 3.894459 4.006755 11 12 13 14 15 11 H 0.000000 12 H 2.938945 0.000000 13 H 3.540789 1.833732 0.000000 14 H 3.391432 2.502396 3.098562 0.000000 15 H 5.200571 4.290517 3.760217 2.502396 0.000000 16 H 4.828442 3.760217 2.511739 3.098562 1.833732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.228931 1.268123 -0.200842 2 6 0 0.000000 1.183044 0.451138 3 6 0 1.228931 1.268123 -0.200842 4 6 0 1.228931 -1.268123 -0.200842 5 6 0 0.000000 -1.183044 0.451138 6 6 0 -1.228931 -1.268123 -0.200842 7 1 0 -2.145259 -1.469472 0.350776 8 1 0 -1.255869 -1.560869 -1.250225 9 1 0 0.000000 -0.891446 1.502183 10 1 0 1.255869 -1.560869 -1.250225 11 1 0 2.145259 -1.469472 0.350776 12 1 0 2.145259 1.469472 0.350776 13 1 0 1.255869 1.560869 -1.250225 14 1 0 0.000000 0.891446 1.502183 15 1 0 -2.145259 1.469472 0.350776 16 1 0 -1.255869 1.560869 -1.250225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730744 3.3901846 2.2135370 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 222.9284369894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.496463614 A.U. after 13 cycles Convg = 0.8523D-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 -0.000714856 0.009416537 -0.005849881 2 6 0.038319694 -0.014745038 -0.023158204 3 6 -0.006458979 -0.007951573 -0.004296203 4 6 -0.007977283 -0.007294233 -0.002561332 5 6 -0.018770650 0.009971873 0.042075431 6 6 -0.002233159 0.010073877 -0.004115009 7 1 0.004688881 -0.001216743 -0.006401514 8 1 0.001891002 -0.000155765 -0.002807188 9 1 -0.009136838 0.004128977 0.012376696 10 1 0.001464333 -0.001445854 -0.002691782 11 1 0.004152170 -0.002839560 -0.006256344 12 1 -0.005899945 0.001512441 0.005229591 13 1 -0.002679998 0.000348409 0.002043691 14 1 0.010972192 -0.004577103 -0.010600660 15 1 -0.005363234 0.003135258 0.005084421 16 1 -0.002253329 0.001638498 0.001928285 ------------------------------------------------------------------- Cartesian Forces: Max 0.042075431 RMS 0.010943965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020464331 RMS 0.008647571 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 --- 0.04990 0.01808 0.01905 0.01916 0.02404 Eigenvalues --- 0.03357 0.04195 0.00636 0.05187 0.05576 Eigenvalues --- 0.05629 0.05719 0.06112 0.07420 0.07635 Eigenvalues --- 0.07781 0.07848 0.08025 0.08197 0.08219 Eigenvalues --- 0.08292 0.10117 0.12325 0.14949 0.15777 Eigenvalues --- 0.15795 0.17440 0.32232 0.34433 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34443 Eigenvalues --- 0.34443 0.34596 0.38657 0.39508 0.40615 Eigenvalues --- 0.42139 0.503021000.000001000.000001000.00000 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 0.05428 0.00410 0.00302 -0.05428 0.00000 R6 R7 R8 R9 R10 1 0.57749 -0.00410 -0.00302 -0.05428 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05428 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57749 -0.02552 -0.01815 -0.02375 0.00000 A5 A6 A7 A8 A9 1 -0.00936 0.00936 -0.11109 0.02552 0.01815 A10 A11 A12 A13 A14 1 -0.03884 -0.00180 0.02375 -0.11109 -0.00180 A15 A16 A17 A18 A19 1 -0.03884 0.01815 0.02552 0.02375 0.00000 A20 A21 A22 A23 A24 1 0.00936 -0.00936 -0.02552 -0.01815 -0.02375 A25 A26 A27 A28 A29 1 0.11109 0.03884 0.00180 0.11109 0.03884 A30 D1 D2 D3 D4 1 0.00180 0.17012 0.16932 -0.00404 -0.00484 D5 D6 D7 D8 D9 1 0.05905 0.17012 -0.00404 0.05825 0.16932 D10 D11 D12 D13 D14 1 -0.00484 0.00000 -0.01298 -0.00405 0.00405 D15 D16 D17 D18 D19 1 -0.00893 0.00000 0.01298 0.00000 0.00893 D20 D21 D22 D23 D24 1 -0.05905 -0.05825 0.00404 0.00484 -0.17012 D25 D26 D27 D28 D29 1 -0.16932 -0.17012 0.00404 -0.16932 0.00484 D30 D31 D32 D33 D34 1 0.05905 0.05825 0.00000 -0.00405 -0.01298 D35 D36 D37 D38 D39 1 0.00405 0.00000 -0.00893 0.01298 0.00893 D40 D41 D42 1 0.00000 -0.05905 -0.05825 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.05428 0.00000 0.04990 2 R2 0.00410 0.00410 0.00000 0.01808 3 R3 0.00302 0.00302 -0.01411 0.01905 4 R4 -0.05428 -0.05428 0.00000 0.01916 5 R5 0.00000 0.00000 0.00483 0.02404 6 R6 0.57749 0.57749 0.00000 0.03357 7 R7 -0.00410 -0.00410 0.00000 0.04195 8 R8 -0.00302 -0.00302 0.00000 0.00636 9 R9 -0.05428 -0.05428 0.00871 0.05187 10 R10 -0.00302 -0.00302 0.00000 0.05576 11 R11 -0.00410 -0.00410 0.00000 0.05629 12 R12 0.05428 0.05428 0.00000 0.05719 13 R13 0.00000 0.00000 0.00000 0.06112 14 R14 0.00410 0.00410 0.00000 0.07420 15 R15 0.00302 0.00302 0.00363 0.07635 16 R16 -0.57749 -0.57749 0.00557 0.07781 17 A1 -0.02552 -0.02552 0.00000 0.07848 18 A2 -0.01815 -0.01815 0.00000 0.08025 19 A3 -0.02375 -0.02375 0.00000 0.08197 20 A4 0.00000 0.00000 0.00068 0.08219 21 A5 -0.00936 -0.00936 0.00000 0.08292 22 A6 0.00936 0.00936 0.00000 0.10117 23 A7 -0.11109 -0.11109 0.00000 0.12325 24 A8 0.02552 0.02552 -0.01393 0.14949 25 A9 0.01815 0.01815 0.00000 0.15777 26 A10 -0.03884 -0.03884 0.00000 0.15795 27 A11 -0.00180 -0.00180 0.00000 0.17440 28 A12 0.02375 0.02375 0.00919 0.32232 29 A13 -0.11109 -0.11109 -0.00210 0.34433 30 A14 -0.00180 -0.00180 0.00000 0.34433 31 A15 -0.03884 -0.03884 0.00000 0.34436 32 A16 0.01815 0.01815 0.00000 0.34436 33 A17 0.02552 0.02552 -0.00069 0.34441 34 A18 0.02375 0.02375 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00936 0.00936 0.00000 0.34443 37 A21 -0.00936 -0.00936 0.00000 0.34596 38 A22 -0.02552 -0.02552 0.00000 0.38657 39 A23 -0.01815 -0.01815 0.00420 0.39508 40 A24 -0.02375 -0.02375 0.00000 0.40615 41 A25 0.11109 0.11109 0.00000 0.42139 42 A26 0.03884 0.03884 -0.03164 0.50302 43 A27 0.00180 0.00180 0.000001000.00000 44 A28 0.11109 0.11109 0.000001000.00000 45 A29 0.03884 0.03884 0.000001000.00000 46 A30 0.00180 0.00180 0.000001000.00000 47 D1 0.17012 0.17012 0.000001000.00000 48 D2 0.16932 0.16932 0.000001000.00000 49 D3 -0.00404 -0.00404 0.000001000.00000 50 D4 -0.00484 -0.00484 0.000001000.00000 51 D5 0.05905 0.05905 0.000001000.00000 52 D6 0.17012 0.17012 0.000001000.00000 53 D7 -0.00404 -0.00404 0.000001000.00000 54 D8 0.05825 0.05825 0.000001000.00000 55 D9 0.16932 0.16932 0.000001000.00000 56 D10 -0.00484 -0.00484 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01298 -0.01298 0.000001000.00000 59 D13 -0.00405 -0.00405 0.000001000.00000 60 D14 0.00405 0.00405 0.000001000.00000 61 D15 -0.00893 -0.00893 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01298 0.01298 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00893 0.00893 0.000001000.00000 66 D20 -0.05905 -0.05905 0.000001000.00000 67 D21 -0.05825 -0.05825 0.000001000.00000 68 D22 0.00404 0.00404 0.000001000.00000 69 D23 0.00484 0.00484 0.000001000.00000 70 D24 -0.17012 -0.17012 0.000001000.00000 71 D25 -0.16932 -0.16932 0.000001000.00000 72 D26 -0.17012 -0.17012 0.000001000.00000 73 D27 0.00404 0.00404 0.000001000.00000 74 D28 -0.16932 -0.16932 0.000001000.00000 75 D29 0.00484 0.00484 0.000001000.00000 76 D30 0.05905 0.05905 0.000001000.00000 77 D31 0.05825 0.05825 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00405 -0.00405 0.000001000.00000 80 D34 -0.01298 -0.01298 0.000001000.00000 81 D35 0.00405 0.00405 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00893 -0.00893 0.000001000.00000 84 D38 0.01298 0.01298 0.000001000.00000 85 D39 0.00893 0.00893 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05905 -0.05905 0.000001000.00000 88 D42 -0.05825 -0.05825 0.000001000.00000 RFO step: Lambda0=4.990069052D-02 Lambda=-1.21584923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.04138910 RMS(Int)= 0.00125018 Iteration 2 RMS(Cart)= 0.00148580 RMS(Int)= 0.00044499 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00044499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63384 -0.01484 0.00000 -0.00430 -0.00420 2.62964 R2 2.05666 -0.00176 0.00000 -0.00171 -0.00171 2.05495 R3 2.05939 -0.00143 0.00000 -0.00200 -0.00200 2.05739 R4 2.63384 -0.01484 0.00000 -0.00398 -0.00420 2.62964 R5 2.06121 -0.00549 0.00000 0.00092 0.00092 2.06213 R6 4.79281 0.02046 0.00000 -0.05788 -0.05446 4.73835 R7 2.05666 -0.00176 0.00000 -0.00169 -0.00171 2.05495 R8 2.05939 -0.00143 0.00000 -0.00198 -0.00200 2.05739 R9 2.63384 -0.01484 0.00000 -0.00398 -0.00420 2.62964 R10 2.05939 -0.00143 0.00000 -0.00198 -0.00200 2.05739 R11 2.05666 -0.00176 0.00000 -0.00169 -0.00171 2.05495 R12 2.63384 -0.01484 0.00000 -0.00430 -0.00420 2.62964 R13 2.06121 -0.00549 0.00000 0.00092 0.00092 2.06213 R14 2.05666 -0.00176 0.00000 -0.00171 -0.00171 2.05495 R15 2.05939 -0.00143 0.00000 -0.00200 -0.00200 2.05739 R16 4.79281 0.02046 0.00000 -0.05446 -0.05446 4.73835 A1 2.11364 -0.00120 0.00000 0.00388 0.00404 2.11768 A2 2.08132 -0.00129 0.00000 -0.00037 -0.00007 2.08125 A3 2.00154 0.00321 0.00000 0.00896 0.00803 2.00957 A4 2.15905 0.00998 0.00000 -0.02062 -0.02120 2.13784 A5 2.05678 -0.00553 0.00000 0.00616 0.00565 2.06242 A6 2.05678 -0.00553 0.00000 0.00610 0.00565 2.06242 A7 1.50972 0.01129 0.00000 0.03940 0.03977 1.54949 A8 2.11364 -0.00120 0.00000 0.00373 0.00404 2.11768 A9 2.08132 -0.00129 0.00000 -0.00048 -0.00007 2.08125 A10 1.75687 0.00161 0.00000 -0.02582 -0.02681 1.73007 A11 1.84276 -0.01521 0.00000 -0.04197 -0.04237 1.80040 A12 2.00154 0.00321 0.00000 0.00882 0.00803 2.00957 A13 1.50972 0.01129 0.00000 0.03940 0.03977 1.54949 A14 1.84276 -0.01521 0.00000 -0.04197 -0.04237 1.80040 A15 1.75687 0.00161 0.00000 -0.02582 -0.02681 1.73007 A16 2.08132 -0.00129 0.00000 -0.00048 -0.00007 2.08125 A17 2.11364 -0.00120 0.00000 0.00373 0.00404 2.11768 A18 2.00154 0.00321 0.00000 0.00882 0.00803 2.00957 A19 2.15905 0.00998 0.00000 -0.02062 -0.02120 2.13784 A20 2.05678 -0.00553 0.00000 0.00610 0.00565 2.06242 A21 2.05678 -0.00553 0.00000 0.00616 0.00565 2.06242 A22 2.11364 -0.00120 0.00000 0.00388 0.00404 2.11768 A23 2.08132 -0.00129 0.00000 -0.00037 -0.00007 2.08125 A24 2.00154 0.00321 0.00000 0.00896 0.00803 2.00957 A25 1.50972 0.01129 0.00000 0.03875 0.03977 1.54949 A26 1.75687 0.00161 0.00000 -0.02605 -0.02681 1.73007 A27 1.84276 -0.01521 0.00000 -0.04198 -0.04237 1.80040 A28 1.50972 0.01129 0.00000 0.03875 0.03977 1.54949 A29 1.75687 0.00161 0.00000 -0.02605 -0.02681 1.73007 A30 1.84276 -0.01521 0.00000 -0.04198 -0.04237 1.80040 D1 -2.84648 -0.01133 0.00000 -0.08375 -0.08265 -2.92913 D2 0.45458 -0.00268 0.00000 -0.02192 -0.02185 0.43273 D3 -0.16321 -0.00871 0.00000 -0.05039 -0.04956 -0.21277 D4 3.13784 -0.00006 0.00000 0.01143 0.01124 -3.13410 D5 -1.68535 0.01995 0.00000 0.07647 0.07571 -1.60964 D6 2.84648 0.01133 0.00000 0.08274 0.08265 2.92913 D7 0.16321 0.00871 0.00000 0.05042 0.04956 0.21277 D8 1.29678 0.01129 0.00000 0.01465 0.01491 1.31169 D9 -0.45458 0.00268 0.00000 0.02092 0.02185 -0.43273 D10 -3.13784 0.00006 0.00000 -0.01141 -0.01124 3.13410 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08423 0.00056 0.00000 0.00710 0.00655 2.09078 D13 -2.11194 -0.00091 0.00000 -0.00993 -0.00968 -2.12162 D14 2.11194 0.00091 0.00000 0.00993 0.00968 2.12162 D15 -2.08701 0.00146 0.00000 0.01703 0.01623 -2.07078 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08423 -0.00056 0.00000 -0.00710 -0.00655 -2.09078 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08701 -0.00146 0.00000 -0.01703 -0.01623 2.07078 D20 1.68535 -0.01995 0.00000 -0.07647 -0.07571 1.60964 D21 -1.29678 -0.01129 0.00000 -0.01465 -0.01491 -1.31169 D22 -0.16321 -0.00871 0.00000 -0.05042 -0.04956 -0.21277 D23 3.13784 -0.00006 0.00000 0.01141 0.01124 -3.13410 D24 -2.84648 -0.01133 0.00000 -0.08274 -0.08265 -2.92913 D25 0.45458 -0.00268 0.00000 -0.02092 -0.02185 0.43273 D26 2.84648 0.01133 0.00000 0.08375 0.08265 2.92913 D27 0.16321 0.00871 0.00000 0.05039 0.04956 0.21277 D28 -0.45458 0.00268 0.00000 0.02192 0.02185 -0.43273 D29 -3.13784 0.00006 0.00000 -0.01143 -0.01124 3.13410 D30 1.68535 -0.01995 0.00000 -0.07682 -0.07571 1.60964 D31 -1.29678 -0.01129 0.00000 -0.01499 -0.01491 -1.31169 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.11194 0.00091 0.00000 0.00995 0.00968 2.12162 D34 -2.08423 -0.00056 0.00000 -0.00703 -0.00655 -2.09078 D35 -2.11194 -0.00091 0.00000 -0.00995 -0.00968 -2.12162 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.08701 -0.00146 0.00000 -0.01698 -0.01623 2.07078 D38 2.08423 0.00056 0.00000 0.00703 0.00655 2.09078 D39 -2.08701 0.00146 0.00000 0.01698 0.01623 -2.07078 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.68535 0.01995 0.00000 0.07682 0.07571 -1.60964 D42 1.29678 0.01129 0.00000 0.01499 0.01491 1.31169 Item Value Threshold Converged? Maximum Force 0.020464 0.000450 NO RMS Force 0.008648 0.000300 NO Maximum Displacement 0.139598 0.001800 NO RMS Displacement 0.041548 0.001200 NO Predicted change in Energy=-1.275978D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147394 -2.059842 -0.230361 2 6 0 -1.257846 -0.782047 -0.770213 3 6 0 -0.384015 0.248333 -0.436841 4 6 0 -1.972054 0.935865 1.377714 5 6 0 -2.808333 -0.110773 1.001434 6 6 0 -2.735433 -1.372311 1.584194 7 1 0 -3.513055 -2.115266 1.423470 8 1 0 -2.148246 -1.506136 2.491182 9 1 0 -3.395906 0.001916 0.088827 10 1 0 -1.372577 0.839200 2.281378 11 1 0 -2.166137 1.957316 1.059154 12 1 0 -0.359640 1.175204 -1.005020 13 1 0 0.529320 0.015786 0.108197 14 1 0 -2.171458 -0.528201 -1.310275 15 1 0 -1.706558 -2.897378 -0.640704 16 1 0 -0.246349 -2.329551 0.318000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391546 0.000000 3 C 2.439888 1.391546 0.000000 4 C 3.498604 2.841638 2.507425 0.000000 5 C 2.841638 2.448133 2.841638 1.391546 0.000000 6 C 2.507425 2.841638 3.498604 2.439888 1.391546 7 H 2.886968 3.416971 4.340305 3.418505 2.166273 8 H 2.952133 3.457429 3.842394 2.689651 2.145251 9 H 3.067334 2.433896 3.067334 2.135614 1.091235 10 H 3.842394 3.457429 2.952133 1.088726 2.145251 11 H 4.340305 3.416971 2.886968 1.087433 2.166273 12 H 3.418505 2.166273 1.087433 2.886968 3.416971 13 H 2.689651 2.145251 1.088726 2.952133 3.457429 14 H 2.135614 1.091235 2.135614 3.067334 2.433896 15 H 1.087433 2.166273 3.418505 4.340305 3.416971 16 H 1.088726 2.145251 2.689651 3.842394 3.457429 6 7 8 9 10 6 C 0.000000 7 H 1.087433 0.000000 8 H 1.088726 1.836777 0.000000 9 H 2.135614 2.505485 3.098739 0.000000 10 H 2.689651 3.747869 2.479170 3.098739 0.000000 11 H 3.418505 4.304978 3.747869 2.505485 1.836777 12 H 4.340305 5.164182 4.755220 3.433951 3.455336 13 H 3.842394 4.755220 3.894127 3.925298 3.002989 14 H 3.067334 3.433951 3.925298 1.933334 3.925298 15 H 2.886968 2.852357 3.455336 3.433951 4.755220 16 H 2.952133 3.455336 3.002989 3.925298 3.894127 11 12 13 14 15 11 H 0.000000 12 H 2.852357 0.000000 13 H 3.455336 1.836777 0.000000 14 H 3.433951 2.505485 3.098739 0.000000 15 H 5.164182 4.304978 3.747869 2.505485 0.000000 16 H 4.755220 3.747869 2.479170 3.098739 1.836777 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.219944 1.253712 -0.203744 2 6 0 0.000000 1.224066 0.465030 3 6 0 1.219944 1.253712 -0.203744 4 6 0 1.219944 -1.253712 -0.203744 5 6 0 0.000000 -1.224066 0.465030 6 6 0 -1.219944 -1.253712 -0.203744 7 1 0 -2.152489 -1.426179 0.328353 8 1 0 -1.239585 -1.501494 -1.263716 9 1 0 0.000000 -0.966667 1.525473 10 1 0 1.239585 -1.501494 -1.263716 11 1 0 2.152489 -1.426179 0.328353 12 1 0 2.152489 1.426179 0.328353 13 1 0 1.239585 1.501494 -1.263716 14 1 0 0.000000 0.966667 1.525473 15 1 0 -2.152489 1.426179 0.328353 16 1 0 -1.239585 1.501494 -1.263716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927327 3.3845848 2.2274502 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 223.0670290293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (B2) (A1) (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) = -234.509294427 A.U. after 11 cycles Convg = 0.6730D-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 -0.003813293 0.006655427 -0.004511133 2 6 0.031300936 -0.011566185 -0.013571883 3 6 -0.007245417 -0.003722050 -0.003582808 4 6 -0.006009890 -0.004256963 -0.004994569 5 6 -0.010267362 0.006430552 0.033925662 6 6 -0.002577766 0.006120513 -0.005922894 7 1 0.003334961 -0.000690978 -0.004721419 8 1 0.001403874 -0.000333079 -0.002055103 9 1 -0.006981763 0.003188490 0.009830828 10 1 0.001217367 -0.000897008 -0.002004657 11 1 0.002841054 -0.002184370 -0.004587827 12 1 -0.004402237 0.000951568 0.003688637 13 1 -0.001908361 0.000456257 0.001566921 14 1 0.008738080 -0.003617319 -0.008131273 15 1 -0.003908330 0.002444960 0.003555045 16 1 -0.001721854 0.001020185 0.001516474 ------------------------------------------------------------------- Cartesian Forces: Max 0.033925662 RMS 0.008396535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015711229 RMS 0.006576386 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 --- 0.04318 0.01514 0.01786 0.01946 0.02500 Eigenvalues --- 0.03483 0.00620 0.04323 0.05375 0.05700 Eigenvalues --- 0.05764 0.05819 0.06407 0.07503 0.07655 Eigenvalues --- 0.07790 0.07839 0.07989 0.08095 0.08234 Eigenvalues --- 0.08483 0.09906 0.12622 0.14909 0.15571 Eigenvalues --- 0.15611 0.17504 0.32162 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38692 0.39484 0.40564 Eigenvalues --- 0.42630 0.501721000.000001000.000001000.00000 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 -0.00012 0.00000 0.00000 0.00012 0.00000 R6 R7 R8 R9 R10 1 0.48395 0.00000 0.00000 0.00012 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00012 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48395 -0.01269 -0.03093 -0.02605 0.00000 A5 A6 A7 A8 A9 1 0.00795 -0.00795 -0.09204 0.01269 0.03093 A10 A11 A12 A13 A14 1 -0.10326 0.02663 0.02605 -0.09204 0.02663 A15 A16 A17 A18 A19 1 -0.10326 0.03093 0.01269 0.02605 0.00000 A20 A21 A22 A23 A24 1 -0.00795 0.00795 -0.01269 -0.03093 -0.02605 A25 A26 A27 A28 A29 1 0.09204 0.10326 -0.02663 0.09204 0.10326 A30 D1 D2 D3 D4 1 -0.02663 0.22714 0.22809 0.03223 0.03318 D5 D6 D7 D8 D9 1 0.05047 0.22714 0.03223 0.05142 0.22809 D10 D11 D12 D13 D14 1 0.03318 0.00000 0.01119 0.01086 -0.01086 D15 D16 D17 D18 D19 1 0.00033 0.00000 -0.01119 0.00000 -0.00033 D20 D21 D22 D23 D24 1 -0.05047 -0.05142 -0.03223 -0.03318 -0.22714 D25 D26 D27 D28 D29 1 -0.22809 -0.22714 -0.03223 -0.22809 -0.03318 D30 D31 D32 D33 D34 1 0.05047 0.05142 0.00000 0.01086 0.01119 D35 D36 D37 D38 D39 1 -0.01086 0.00000 0.00033 -0.01119 -0.00033 D40 D41 D42 1 0.00000 -0.05047 -0.05142 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9524 Tangent TS vect // Eig F Eigenval 1 R1 0.05424 -0.00012 0.00000 0.04318 2 R2 0.00410 0.00000 -0.02326 0.01514 3 R3 0.00302 0.00000 0.00000 0.01786 4 R4 -0.05424 0.00012 0.00000 0.01946 5 R5 0.00000 0.00000 0.00899 0.02500 6 R6 0.57720 0.48395 0.00000 0.03483 7 R7 -0.00410 0.00000 0.00000 0.00620 8 R8 -0.00302 0.00000 0.00000 0.04323 9 R9 -0.05424 0.00012 0.01374 0.05375 10 R10 -0.00302 0.00000 0.00000 0.05700 11 R11 -0.00410 0.00000 0.00000 0.05764 12 R12 0.05424 -0.00012 0.00000 0.05819 13 R13 0.00000 0.00000 0.00000 0.06407 14 R14 0.00410 0.00000 0.00000 0.07503 15 R15 0.00302 0.00000 0.00460 0.07655 16 R16 -0.57720 -0.48395 0.00000 0.07790 17 A1 -0.02491 -0.01269 0.00706 0.07839 18 A2 -0.01582 -0.03093 0.00000 0.07989 19 A3 -0.02187 -0.02605 0.00000 0.08095 20 A4 0.00000 0.00000 0.00000 0.08234 21 A5 -0.00946 0.00795 0.00588 0.08483 22 A6 0.00946 -0.00795 0.00000 0.09906 23 A7 -0.11021 -0.09204 0.00000 0.12622 24 A8 0.02491 0.01269 -0.02089 0.14909 25 A9 0.01582 0.03093 0.00000 0.15571 26 A10 -0.03814 -0.10326 0.00000 0.15611 27 A11 -0.00265 0.02663 0.00000 0.17504 28 A12 0.02187 0.02605 0.01471 0.32162 29 A13 -0.11021 -0.09204 -0.00286 0.34435 30 A14 -0.00265 0.02663 0.00000 0.34436 31 A15 -0.03814 -0.10326 0.00000 0.34436 32 A16 0.01582 0.03093 0.00000 0.34436 33 A17 0.02491 0.01269 -0.00100 0.34441 34 A18 0.02187 0.02605 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00946 -0.00795 0.00000 0.34443 37 A21 -0.00946 0.00795 0.00000 0.34596 38 A22 -0.02491 -0.01269 0.00000 0.38692 39 A23 -0.01582 -0.03093 -0.00812 0.39484 40 A24 -0.02187 -0.02605 0.00000 0.40564 41 A25 0.11021 0.09204 0.00000 0.42630 42 A26 0.03814 0.10326 -0.04650 0.50172 43 A27 0.00265 -0.02663 0.000001000.00000 44 A28 0.11021 0.09204 0.000001000.00000 45 A29 0.03814 0.10326 0.000001000.00000 46 A30 0.00265 -0.02663 0.000001000.00000 47 D1 0.17079 0.22714 0.000001000.00000 48 D2 0.16966 0.22809 0.000001000.00000 49 D3 -0.00381 0.03223 0.000001000.00000 50 D4 -0.00494 0.03318 0.000001000.00000 51 D5 0.06043 0.05047 0.000001000.00000 52 D6 0.17079 0.22714 0.000001000.00000 53 D7 -0.00381 0.03223 0.000001000.00000 54 D8 0.05930 0.05142 0.000001000.00000 55 D9 0.16966 0.22809 0.000001000.00000 56 D10 -0.00494 0.03318 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01228 0.01119 0.000001000.00000 59 D13 -0.00315 0.01086 0.000001000.00000 60 D14 0.00315 -0.01086 0.000001000.00000 61 D15 -0.00914 0.00033 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01228 -0.01119 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00914 -0.00033 0.000001000.00000 66 D20 -0.06043 -0.05047 0.000001000.00000 67 D21 -0.05930 -0.05142 0.000001000.00000 68 D22 0.00381 -0.03223 0.000001000.00000 69 D23 0.00494 -0.03318 0.000001000.00000 70 D24 -0.17079 -0.22714 0.000001000.00000 71 D25 -0.16966 -0.22809 0.000001000.00000 72 D26 -0.17079 -0.22714 0.000001000.00000 73 D27 0.00381 -0.03223 0.000001000.00000 74 D28 -0.16966 -0.22809 0.000001000.00000 75 D29 0.00494 -0.03318 0.000001000.00000 76 D30 0.06043 0.05047 0.000001000.00000 77 D31 0.05930 0.05142 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00315 0.01086 0.000001000.00000 80 D34 -0.01228 0.01119 0.000001000.00000 81 D35 0.00315 -0.01086 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00914 0.00033 0.000001000.00000 84 D38 0.01228 -0.01119 0.000001000.00000 85 D39 0.00914 -0.00033 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06043 -0.05047 0.000001000.00000 88 D42 -0.05930 -0.05142 0.000001000.00000 RFO step: Lambda0=4.317828154D-02 Lambda=-2.56384170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.04438353 RMS(Int)= 0.00121231 Iteration 2 RMS(Cart)= 0.00162099 RMS(Int)= 0.00038167 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00038167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62964 -0.01011 0.00000 -0.00328 -0.00328 2.62636 R2 2.05495 -0.00121 0.00000 -0.00172 -0.00172 2.05323 R3 2.05739 -0.00091 0.00000 -0.00160 -0.00160 2.05580 R4 2.62964 -0.01011 0.00000 -0.00328 -0.00328 2.62636 R5 2.06213 -0.00413 0.00000 0.00100 0.00100 2.06313 R6 4.73835 0.01345 0.00000 -0.06770 -0.06768 4.67066 R7 2.05495 -0.00121 0.00000 -0.00172 -0.00172 2.05323 R8 2.05739 -0.00091 0.00000 -0.00160 -0.00160 2.05580 R9 2.62964 -0.01011 0.00000 -0.00328 -0.00328 2.62636 R10 2.05739 -0.00091 0.00000 -0.00160 -0.00160 2.05580 R11 2.05495 -0.00121 0.00000 -0.00172 -0.00172 2.05323 R12 2.62964 -0.01011 0.00000 -0.00328 -0.00328 2.62636 R13 2.06213 -0.00413 0.00000 0.00100 0.00100 2.06313 R14 2.05495 -0.00121 0.00000 -0.00172 -0.00172 2.05323 R15 2.05739 -0.00091 0.00000 -0.00160 -0.00160 2.05580 R16 4.73835 0.01345 0.00000 -0.06768 -0.06768 4.67066 A1 2.11768 -0.00094 0.00000 0.00229 0.00237 2.12005 A2 2.08125 -0.00067 0.00000 -0.00008 0.00045 2.08169 A3 2.00957 0.00211 0.00000 0.00771 0.00679 2.01635 A4 2.13784 0.00864 0.00000 -0.01251 -0.01290 2.12494 A5 2.06242 -0.00488 0.00000 0.00125 0.00082 2.06325 A6 2.06242 -0.00488 0.00000 0.00125 0.00082 2.06325 A7 1.54949 0.00883 0.00000 0.04272 0.04330 1.59279 A8 2.11768 -0.00094 0.00000 0.00229 0.00237 2.12005 A9 2.08125 -0.00067 0.00000 -0.00008 0.00045 2.08169 A10 1.73007 0.00150 0.00000 -0.01951 -0.02003 1.71004 A11 1.80040 -0.01209 0.00000 -0.04917 -0.04944 1.75096 A12 2.00957 0.00211 0.00000 0.00771 0.00679 2.01635 A13 1.54949 0.00883 0.00000 0.04272 0.04330 1.59279 A14 1.80040 -0.01209 0.00000 -0.04917 -0.04944 1.75096 A15 1.73007 0.00150 0.00000 -0.01951 -0.02003 1.71004 A16 2.08125 -0.00067 0.00000 -0.00008 0.00045 2.08169 A17 2.11768 -0.00094 0.00000 0.00229 0.00237 2.12005 A18 2.00957 0.00211 0.00000 0.00771 0.00679 2.01635 A19 2.13784 0.00864 0.00000 -0.01251 -0.01290 2.12494 A20 2.06242 -0.00488 0.00000 0.00125 0.00082 2.06325 A21 2.06242 -0.00488 0.00000 0.00125 0.00082 2.06325 A22 2.11768 -0.00094 0.00000 0.00229 0.00237 2.12005 A23 2.08125 -0.00067 0.00000 -0.00008 0.00045 2.08169 A24 2.00957 0.00211 0.00000 0.00771 0.00679 2.01635 A25 1.54949 0.00883 0.00000 0.04272 0.04330 1.59279 A26 1.73007 0.00150 0.00000 -0.01952 -0.02003 1.71004 A27 1.80040 -0.01209 0.00000 -0.04917 -0.04944 1.75096 A28 1.54949 0.00883 0.00000 0.04272 0.04330 1.59279 A29 1.73007 0.00150 0.00000 -0.01952 -0.02003 1.71004 A30 1.80040 -0.01209 0.00000 -0.04917 -0.04944 1.75096 D1 -2.92913 -0.00861 0.00000 -0.07499 -0.07480 -3.00392 D2 0.43273 -0.00199 0.00000 -0.02219 -0.02215 0.41058 D3 -0.21277 -0.00676 0.00000 -0.04631 -0.04628 -0.25905 D4 -3.13410 -0.00013 0.00000 0.00650 0.00637 -3.12773 D5 -1.60964 0.01571 0.00000 0.07852 0.07833 -1.53131 D6 2.92913 0.00861 0.00000 0.07499 0.07480 3.00392 D7 0.21277 0.00676 0.00000 0.04631 0.04628 0.25905 D8 1.31169 0.00909 0.00000 0.02572 0.02568 1.33737 D9 -0.43273 0.00199 0.00000 0.02218 0.02215 -0.41058 D10 3.13410 0.00013 0.00000 -0.00650 -0.00637 3.12773 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09078 0.00026 0.00000 0.00553 0.00492 2.09570 D13 -2.12162 -0.00070 0.00000 -0.00839 -0.00820 -2.12982 D14 2.12162 0.00070 0.00000 0.00839 0.00820 2.12982 D15 -2.07078 0.00096 0.00000 0.01392 0.01312 -2.05766 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09078 -0.00026 0.00000 -0.00553 -0.00492 -2.09570 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07078 -0.00096 0.00000 -0.01392 -0.01312 2.05766 D20 1.60964 -0.01571 0.00000 -0.07852 -0.07833 1.53131 D21 -1.31169 -0.00909 0.00000 -0.02572 -0.02568 -1.33737 D22 -0.21277 -0.00676 0.00000 -0.04631 -0.04628 -0.25905 D23 -3.13410 -0.00013 0.00000 0.00650 0.00637 -3.12773 D24 -2.92913 -0.00861 0.00000 -0.07499 -0.07480 -3.00392 D25 0.43273 -0.00199 0.00000 -0.02218 -0.02215 0.41058 D26 2.92913 0.00861 0.00000 0.07499 0.07480 3.00392 D27 0.21277 0.00676 0.00000 0.04631 0.04628 0.25905 D28 -0.43273 0.00199 0.00000 0.02219 0.02215 -0.41058 D29 3.13410 0.00013 0.00000 -0.00650 -0.00637 3.12773 D30 1.60964 -0.01571 0.00000 -0.07852 -0.07833 1.53131 D31 -1.31169 -0.00909 0.00000 -0.02572 -0.02568 -1.33737 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.12162 0.00070 0.00000 0.00839 0.00820 2.12982 D34 -2.09078 -0.00026 0.00000 -0.00553 -0.00492 -2.09570 D35 -2.12162 -0.00070 0.00000 -0.00839 -0.00820 -2.12982 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.07078 -0.00096 0.00000 -0.01392 -0.01312 2.05766 D38 2.09078 0.00026 0.00000 0.00553 0.00492 2.09570 D39 -2.07078 0.00096 0.00000 0.01392 0.01312 -2.05766 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.60964 0.01571 0.00000 0.07852 0.07833 -1.53131 D42 1.31169 0.00909 0.00000 0.02572 0.02568 1.33737 Item Value Threshold Converged? Maximum Force 0.015711 0.000450 NO RMS Force 0.006576 0.000300 NO Maximum Displacement 0.147387 0.001800 NO RMS Displacement 0.044551 0.001200 NO Predicted change in Energy=-1.027255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158739 -2.048938 -0.219676 2 6 0 -1.237831 -0.791992 -0.807383 3 6 0 -0.399029 0.248147 -0.425164 4 6 0 -1.964385 0.925858 1.363472 5 6 0 -2.841900 -0.097520 1.025489 6 6 0 -2.724095 -1.371227 1.568960 7 1 0 -3.482141 -2.131501 1.401994 8 1 0 -2.095811 -1.519941 2.444532 9 1 0 -3.466362 0.029709 0.139033 10 1 0 -1.324706 0.811595 2.235963 11 1 0 -2.132803 1.948401 1.037023 12 1 0 -0.376430 1.187990 -0.969876 13 1 0 0.487570 0.026982 0.165187 14 1 0 -2.129718 -0.548983 -1.388269 15 1 0 -1.725768 -2.891912 -0.604906 16 1 0 -0.283535 -2.304555 0.373756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389809 0.000000 3 C 2.428164 1.389809 0.000000 4 C 3.464799 2.862079 2.471609 0.000000 5 C 2.862079 2.532735 2.862079 1.389809 0.000000 6 C 2.471609 2.862079 3.464799 2.428164 1.389809 7 H 2.834578 3.422362 4.301955 3.413578 2.165351 8 H 2.873317 3.441074 3.773640 2.677293 2.143272 9 H 3.126431 2.556804 3.126431 2.135011 1.091762 10 H 3.773640 3.441074 2.873317 1.087881 2.143272 11 H 4.301955 3.422362 2.834578 1.086521 2.165351 12 H 3.413578 2.165351 1.086521 2.834578 3.422362 13 H 2.677293 2.143272 1.087881 2.873317 3.441074 14 H 2.135011 1.091762 2.135011 3.126431 2.556804 15 H 1.086521 2.165351 3.413578 4.301955 3.422362 16 H 1.087881 2.143272 2.677293 3.773640 3.441074 6 7 8 9 10 6 C 0.000000 7 H 1.086521 0.000000 8 H 1.087881 1.839240 0.000000 9 H 2.135011 2.503228 3.097605 0.000000 10 H 2.677293 3.743240 2.464583 3.097605 0.000000 11 H 3.413578 4.312716 3.743240 2.503228 1.839240 12 H 4.301955 5.127401 4.684800 3.481232 3.364269 13 H 3.773640 4.684800 3.776539 3.954020 2.861482 14 H 3.126431 3.481232 3.954020 2.110487 3.954020 15 H 2.834578 2.773214 3.364269 3.481232 4.684800 16 H 2.873317 3.364269 2.861482 3.954020 3.776539 11 12 13 14 15 11 H 0.000000 12 H 2.773214 0.000000 13 H 3.364269 1.839240 0.000000 14 H 3.481232 2.503228 3.097605 0.000000 15 H 5.127401 4.312716 3.743240 2.503228 0.000000 16 H 4.684800 3.743240 2.464583 3.097605 1.839240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.214082 1.235804 -0.204357 2 6 0 0.000000 1.266367 0.471393 3 6 0 1.214082 1.235804 -0.204357 4 6 0 1.214082 -1.235804 -0.204357 5 6 0 0.000000 -1.266367 0.471393 6 6 0 -1.214082 -1.235804 -0.204357 7 1 0 -2.156358 -1.386607 0.315165 8 1 0 -1.232291 -1.430741 -1.274475 9 1 0 0.000000 -1.055243 1.542547 10 1 0 1.232291 -1.430741 -1.274475 11 1 0 2.156358 -1.386607 0.315165 12 1 0 2.156358 1.386607 0.315165 13 1 0 1.232291 1.430741 -1.274475 14 1 0 0.000000 1.055243 1.542547 15 1 0 -2.156358 1.386607 0.315165 16 1 0 -1.232291 1.430741 -1.274475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063262 3.3891294 2.2395517 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 223.2604889473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.519737307 A.U. after 11 cycles Convg = 0.5511D-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 -0.005787268 0.004641690 -0.002750674 2 6 0.023914039 -0.008471249 -0.006284694 3 6 -0.007547631 -0.000680997 -0.002274529 4 6 -0.003814206 -0.002297360 -0.006540485 5 6 -0.003973537 0.003602504 0.025580729 6 6 -0.002053843 0.003025327 -0.007016630 7 1 0.001992736 -0.000336248 -0.003108621 8 1 0.000831370 -0.000500962 -0.001271637 9 1 -0.005505599 0.002542908 0.008071604 10 1 0.000897818 -0.000300048 -0.001289610 11 1 0.001637028 -0.001411778 -0.003012408 12 1 -0.002927912 0.000564584 0.002203668 13 1 -0.001108774 0.000568693 0.001003199 14 1 0.007193205 -0.002954960 -0.006438541 15 1 -0.002572204 0.001640114 0.002107456 16 1 -0.001175222 0.000367780 0.001021172 ------------------------------------------------------------------- Cartesian Forces: Max 0.025580729 RMS 0.006267944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011979044 RMS 0.004849447 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 0.01466 0.01747 0.01968 0.02688 Eigenvalues --- 0.03613 0.00606 0.04493 0.05509 0.05721 Eigenvalues --- 0.05763 0.05977 0.06626 0.07603 0.07637 Eigenvalues --- 0.07750 0.07774 0.07845 0.07962 0.08388 Eigenvalues --- 0.08803 0.09610 0.13057 0.14685 0.15358 Eigenvalues --- 0.15401 0.17673 0.32013 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38722 0.39430 0.40541 Eigenvalues --- 0.42630 0.495651000.000001000.000001000.00000 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 0.00012 0.00000 0.00000 -0.00012 0.00000 R6 R7 R8 R9 R10 1 0.47639 0.00000 0.00000 -0.00012 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00012 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47639 -0.00318 -0.03313 -0.02799 0.00000 A5 A6 A7 A8 A9 1 0.01000 -0.01000 -0.09071 0.00318 0.03313 A10 A11 A12 A13 A14 1 -0.10383 0.02817 0.02799 -0.09071 0.02817 A15 A16 A17 A18 A19 1 -0.10383 0.03313 0.00318 0.02799 0.00000 A20 A21 A22 A23 A24 1 -0.01000 0.01000 -0.00318 -0.03313 -0.02799 A25 A26 A27 A28 A29 1 0.09071 0.10383 -0.02817 0.09071 0.10383 A30 D1 D2 D3 D4 1 -0.02817 0.22935 0.23085 0.03541 0.03691 D5 D6 D7 D8 D9 1 0.05050 0.22935 0.03541 0.05201 0.23085 D10 D11 D12 D13 D14 1 0.03691 0.00000 0.01739 0.02481 -0.02481 D15 D16 D17 D18 D19 1 -0.00742 0.00000 -0.01739 0.00000 0.00742 D20 D21 D22 D23 D24 1 -0.05050 -0.05201 -0.03541 -0.03691 -0.22935 D25 D26 D27 D28 D29 1 -0.23085 -0.22935 -0.03541 -0.23085 -0.03691 D30 D31 D32 D33 D34 1 0.05050 0.05201 0.00000 0.02481 0.01739 D35 D36 D37 D38 D39 1 -0.02481 0.00000 -0.00742 -0.01739 0.00742 D40 D41 D42 1 0.00000 -0.05050 -0.05201 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9457 Tangent TS vect // Eig F Eigenval 1 R1 0.05422 0.00012 0.00000 0.04280 2 R2 0.00410 0.00000 -0.01983 0.01466 3 R3 0.00302 0.00000 0.00000 0.01747 4 R4 -0.05422 -0.00012 0.00000 0.01968 5 R5 0.00000 0.00000 0.00993 0.02688 6 R6 0.57745 0.47639 0.00000 0.03613 7 R7 -0.00410 0.00000 0.00000 0.00606 8 R8 -0.00302 0.00000 0.00000 0.04493 9 R9 -0.05422 -0.00012 0.01083 0.05509 10 R10 -0.00302 0.00000 0.00000 0.05721 11 R11 -0.00410 0.00000 0.00000 0.05763 12 R12 0.05422 0.00012 0.00000 0.05977 13 R13 0.00000 0.00000 0.00000 0.06626 14 R14 0.00410 0.00000 0.00477 0.07603 15 R15 0.00302 0.00000 0.00000 0.07637 16 R16 -0.57745 -0.47639 0.00000 0.07750 17 A1 -0.02512 -0.00318 0.00000 0.07774 18 A2 -0.01333 -0.03313 -0.00222 0.07845 19 A3 -0.02001 -0.02799 0.00000 0.07962 20 A4 0.00000 0.00000 0.00000 0.08388 21 A5 -0.00943 0.01000 0.00551 0.08803 22 A6 0.00943 -0.01000 0.00000 0.09610 23 A7 -0.10951 -0.09071 0.00000 0.13057 24 A8 0.02512 0.00318 -0.01404 0.14685 25 A9 0.01333 0.03313 0.00000 0.15358 26 A10 -0.03804 -0.10383 0.00000 0.15401 27 A11 -0.00290 0.02817 0.00000 0.17673 28 A12 0.02001 0.02799 0.01160 0.32013 29 A13 -0.10951 -0.09071 0.00000 0.34436 30 A14 -0.00290 0.02817 0.00000 0.34436 31 A15 -0.03804 -0.10383 0.00000 0.34436 32 A16 0.01333 0.03313 -0.00161 0.34436 33 A17 0.02512 0.00318 -0.00055 0.34441 34 A18 0.02001 0.02799 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00943 -0.01000 0.00000 0.34443 37 A21 -0.00943 0.01000 0.00000 0.34596 38 A22 -0.02512 -0.00318 0.00000 0.38722 39 A23 -0.01333 -0.03313 -0.00804 0.39430 40 A24 -0.02001 -0.02799 0.00000 0.40541 41 A25 0.10951 0.09071 0.00000 0.42630 42 A26 0.03804 0.10383 -0.03168 0.49565 43 A27 0.00290 -0.02817 0.000001000.00000 44 A28 0.10951 0.09071 0.000001000.00000 45 A29 0.03804 0.10383 0.000001000.00000 46 A30 0.00290 -0.02817 0.000001000.00000 47 D1 0.17106 0.22935 0.000001000.00000 48 D2 0.16964 0.23085 0.000001000.00000 49 D3 -0.00385 0.03541 0.000001000.00000 50 D4 -0.00527 0.03691 0.000001000.00000 51 D5 0.06097 0.05050 0.000001000.00000 52 D6 0.17106 0.22935 0.000001000.00000 53 D7 -0.00385 0.03541 0.000001000.00000 54 D8 0.05955 0.05201 0.000001000.00000 55 D9 0.16964 0.23085 0.000001000.00000 56 D10 -0.00527 0.03691 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01116 0.01739 0.000001000.00000 59 D13 -0.00160 0.02481 0.000001000.00000 60 D14 0.00160 -0.02481 0.000001000.00000 61 D15 -0.00957 -0.00742 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01116 -0.01739 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00957 0.00742 0.000001000.00000 66 D20 -0.06097 -0.05050 0.000001000.00000 67 D21 -0.05955 -0.05201 0.000001000.00000 68 D22 0.00385 -0.03541 0.000001000.00000 69 D23 0.00527 -0.03691 0.000001000.00000 70 D24 -0.17106 -0.22935 0.000001000.00000 71 D25 -0.16964 -0.23085 0.000001000.00000 72 D26 -0.17106 -0.22935 0.000001000.00000 73 D27 0.00385 -0.03541 0.000001000.00000 74 D28 -0.16964 -0.23085 0.000001000.00000 75 D29 0.00527 -0.03691 0.000001000.00000 76 D30 0.06097 0.05050 0.000001000.00000 77 D31 0.05955 0.05201 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00160 0.02481 0.000001000.00000 80 D34 -0.01116 0.01739 0.000001000.00000 81 D35 0.00160 -0.02481 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00957 -0.00742 0.000001000.00000 84 D38 0.01116 -0.01739 0.000001000.00000 85 D39 0.00957 0.00742 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06097 -0.05050 0.000001000.00000 88 D42 -0.05955 -0.05201 0.000001000.00000 RFO step: Lambda0=4.280247112D-02 Lambda=-1.94770288D-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)= 0.04589602 RMS(Int)= 0.00113091 Iteration 2 RMS(Cart)= 0.00166416 RMS(Int)= 0.00028249 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00028249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62636 -0.00622 0.00000 -0.00102 -0.00102 2.62534 R2 2.05323 -0.00068 0.00000 -0.00109 -0.00109 2.05214 R3 2.05580 -0.00047 0.00000 -0.00088 -0.00088 2.05492 R4 2.62636 -0.00622 0.00000 -0.00102 -0.00102 2.62534 R5 2.06313 -0.00311 0.00000 0.00079 0.00079 2.06392 R6 4.67066 0.00789 0.00000 -0.08801 -0.08800 4.58266 R7 2.05323 -0.00068 0.00000 -0.00109 -0.00109 2.05214 R8 2.05580 -0.00047 0.00000 -0.00088 -0.00088 2.05492 R9 2.62636 -0.00622 0.00000 -0.00102 -0.00102 2.62534 R10 2.05580 -0.00047 0.00000 -0.00088 -0.00088 2.05492 R11 2.05323 -0.00068 0.00000 -0.00109 -0.00109 2.05214 R12 2.62636 -0.00622 0.00000 -0.00102 -0.00102 2.62534 R13 2.06313 -0.00311 0.00000 0.00079 0.00079 2.06392 R14 2.05323 -0.00068 0.00000 -0.00109 -0.00109 2.05214 R15 2.05580 -0.00047 0.00000 -0.00088 -0.00088 2.05492 R16 4.67066 0.00789 0.00000 -0.08800 -0.08800 4.58266 A1 2.12005 -0.00080 0.00000 0.00051 0.00046 2.12051 A2 2.08169 -0.00015 0.00000 0.00143 0.00204 2.08374 A3 2.01635 0.00119 0.00000 0.00413 0.00345 2.01980 A4 2.12494 0.00764 0.00000 -0.00259 -0.00281 2.12213 A5 2.06325 -0.00428 0.00000 -0.00318 -0.00340 2.05985 A6 2.06325 -0.00428 0.00000 -0.00318 -0.00340 2.05985 A7 1.59279 0.00647 0.00000 0.04289 0.04286 1.63565 A8 2.12005 -0.00080 0.00000 0.00051 0.00046 2.12051 A9 2.08169 -0.00015 0.00000 0.00143 0.00204 2.08374 A10 1.71004 0.00169 0.00000 -0.01068 -0.01083 1.69921 A11 1.75096 -0.00919 0.00000 -0.05013 -0.05023 1.70073 A12 2.01635 0.00119 0.00000 0.00413 0.00345 2.01980 A13 1.59279 0.00647 0.00000 0.04289 0.04286 1.63565 A14 1.75096 -0.00919 0.00000 -0.05013 -0.05023 1.70073 A15 1.71004 0.00169 0.00000 -0.01068 -0.01083 1.69921 A16 2.08169 -0.00015 0.00000 0.00143 0.00204 2.08374 A17 2.12005 -0.00080 0.00000 0.00051 0.00046 2.12051 A18 2.01635 0.00119 0.00000 0.00413 0.00345 2.01980 A19 2.12494 0.00764 0.00000 -0.00259 -0.00281 2.12213 A20 2.06325 -0.00428 0.00000 -0.00318 -0.00340 2.05985 A21 2.06325 -0.00428 0.00000 -0.00318 -0.00340 2.05985 A22 2.12005 -0.00080 0.00000 0.00051 0.00046 2.12051 A23 2.08169 -0.00015 0.00000 0.00143 0.00204 2.08374 A24 2.01635 0.00119 0.00000 0.00413 0.00345 2.01980 A25 1.59279 0.00647 0.00000 0.04289 0.04286 1.63565 A26 1.71004 0.00169 0.00000 -0.01068 -0.01083 1.69921 A27 1.75096 -0.00919 0.00000 -0.05013 -0.05023 1.70073 A28 1.59279 0.00647 0.00000 0.04289 0.04286 1.63565 A29 1.71004 0.00169 0.00000 -0.01068 -0.01083 1.69921 A30 1.75096 -0.00919 0.00000 -0.05013 -0.05023 1.70073 D1 -3.00392 -0.00605 0.00000 -0.06265 -0.06265 -3.06657 D2 0.41058 -0.00145 0.00000 -0.02448 -0.02448 0.38611 D3 -0.25905 -0.00508 0.00000 -0.04406 -0.04408 -0.30313 D4 -3.12773 -0.00048 0.00000 -0.00588 -0.00590 -3.13363 D5 -1.53131 0.01198 0.00000 0.07695 0.07696 -1.45435 D6 3.00392 0.00605 0.00000 0.06265 0.06265 3.06657 D7 0.25905 0.00508 0.00000 0.04406 0.04408 0.30313 D8 1.33737 0.00738 0.00000 0.03878 0.03878 1.37616 D9 -0.41058 0.00145 0.00000 0.02448 0.02448 -0.38611 D10 3.12773 0.00048 0.00000 0.00588 0.00590 3.13363 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09570 0.00008 0.00000 0.00447 0.00383 2.09953 D13 -2.12982 -0.00054 0.00000 -0.00698 -0.00699 -2.13682 D14 2.12982 0.00054 0.00000 0.00698 0.00699 2.13682 D15 -2.05766 0.00062 0.00000 0.01145 0.01082 -2.04684 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09570 -0.00008 0.00000 -0.00447 -0.00383 -2.09953 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05766 -0.00062 0.00000 -0.01145 -0.01082 2.04684 D20 1.53131 -0.01198 0.00000 -0.07695 -0.07696 1.45435 D21 -1.33737 -0.00738 0.00000 -0.03878 -0.03878 -1.37616 D22 -0.25905 -0.00508 0.00000 -0.04406 -0.04408 -0.30313 D23 -3.12773 -0.00048 0.00000 -0.00588 -0.00590 -3.13363 D24 -3.00392 -0.00605 0.00000 -0.06265 -0.06265 -3.06657 D25 0.41058 -0.00145 0.00000 -0.02448 -0.02448 0.38611 D26 3.00392 0.00605 0.00000 0.06265 0.06265 3.06657 D27 0.25905 0.00508 0.00000 0.04406 0.04408 0.30313 D28 -0.41058 0.00145 0.00000 0.02448 0.02448 -0.38611 D29 3.12773 0.00048 0.00000 0.00588 0.00590 3.13363 D30 1.53131 -0.01198 0.00000 -0.07695 -0.07696 1.45435 D31 -1.33737 -0.00738 0.00000 -0.03878 -0.03878 -1.37616 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.12982 0.00054 0.00000 0.00698 0.00699 2.13682 D34 -2.09570 -0.00008 0.00000 -0.00447 -0.00383 -2.09953 D35 -2.12982 -0.00054 0.00000 -0.00698 -0.00699 -2.13682 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.05766 -0.00062 0.00000 -0.01145 -0.01082 2.04684 D38 2.09570 0.00008 0.00000 0.00447 0.00383 2.09953 D39 -2.05766 0.00062 0.00000 0.01145 0.01082 -2.04684 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.53131 0.01198 0.00000 0.07695 0.07696 -1.45435 D42 1.33737 0.00738 0.00000 0.03878 0.03878 1.37616 Item Value Threshold Converged? Maximum Force 0.011979 0.000450 NO RMS Force 0.004849 0.000300 NO Maximum Displacement 0.141021 0.001800 NO RMS Displacement 0.045894 0.001200 NO Predicted change in Energy=-7.792863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174965 -2.040737 -0.204809 2 6 0 -1.214092 -0.802115 -0.832784 3 6 0 -0.416145 0.253654 -0.410055 4 6 0 -1.952007 0.918596 1.344880 5 6 0 -2.864006 -0.087795 1.052471 6 6 0 -2.710827 -1.375795 1.550127 7 1 0 -3.459496 -2.143329 1.377901 8 1 0 -2.044746 -1.546700 2.392506 9 1 0 -3.532661 0.057193 0.201158 10 1 0 -1.270553 0.794173 2.183101 11 1 0 -2.108865 1.940481 1.012581 12 1 0 -0.396852 1.199275 -0.943632 13 1 0 0.443773 0.051966 0.224246 14 1 0 -2.076337 -0.573313 -1.462894 15 1 0 -1.747483 -2.884534 -0.578312 16 1 0 -0.330420 -2.288907 0.433651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389269 0.000000 3 C 2.425317 1.389269 0.000000 4 C 3.429720 2.871861 2.425040 0.000000 5 C 2.871861 2.605120 2.871861 1.389269 0.000000 6 C 2.425040 2.871861 3.429720 2.425317 1.389269 7 H 2.781111 3.424591 4.266650 3.413063 2.164655 8 H 2.783277 3.412754 3.707825 2.680262 2.143662 9 H 3.181956 2.680151 3.181956 2.132740 1.092179 10 H 3.707825 3.412754 2.783277 1.087417 2.143662 11 H 4.266650 3.424591 2.781111 1.085945 2.164655 12 H 3.413063 2.164655 1.085945 2.781111 3.424591 13 H 2.680262 2.143662 1.087417 2.783277 3.412754 14 H 2.132740 1.092179 2.132740 3.181956 2.680151 15 H 1.085945 2.164655 3.413063 4.266650 3.424591 16 H 1.087417 2.143662 2.680262 3.707825 3.412754 6 7 8 9 10 6 C 0.000000 7 H 1.085945 0.000000 8 H 1.087417 1.840355 0.000000 9 H 2.132740 2.496472 3.096509 0.000000 10 H 2.680262 3.750832 2.474452 3.096509 0.000000 11 H 3.413063 4.316847 3.750832 2.496472 1.840355 12 H 4.266650 5.093359 4.624473 3.528200 3.271685 13 H 3.707825 4.624473 3.667399 3.976504 2.706825 14 H 3.181956 3.528200 3.976504 2.299454 3.976504 15 H 2.781111 2.703173 3.271685 3.528200 4.624473 16 H 2.783277 3.271685 2.706825 3.976504 3.667399 11 12 13 14 15 11 H 0.000000 12 H 2.703173 0.000000 13 H 3.271685 1.840355 0.000000 14 H 3.528200 2.496472 3.096509 0.000000 15 H 5.093359 4.316847 3.750832 2.496472 0.000000 16 H 4.624473 3.750832 2.474452 3.096509 1.840355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.212659 1.212520 -0.202570 2 6 0 0.000000 1.302560 0.469308 3 6 0 1.212659 1.212520 -0.202570 4 6 0 1.212659 -1.212520 -0.202570 5 6 0 0.000000 -1.302560 0.469308 6 6 0 -1.212659 -1.212520 -0.202570 7 1 0 -2.158423 -1.351586 0.312664 8 1 0 -1.237226 -1.353412 -1.280541 9 1 0 0.000000 -1.149727 1.550741 10 1 0 1.237226 -1.353412 -1.280541 11 1 0 2.158423 -1.351586 0.312664 12 1 0 2.158423 1.351586 0.312664 13 1 0 1.237226 1.353412 -1.280541 14 1 0 0.000000 1.149727 1.550741 15 1 0 -2.158423 1.351586 0.312664 16 1 0 -1.237226 1.353412 -1.280541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084735 3.4192736 2.2537369 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 223.6082207805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.527663943 A.U. after 12 cycles Convg = 0.1520D-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 -0.006458977 0.003944079 -0.001058424 2 6 0.018071896 -0.006197416 -0.002465249 3 6 -0.007585254 0.000538632 -0.000753787 4 6 -0.002004052 -0.001877715 -0.007131084 5 6 -0.000838106 0.001989552 0.019142050 6 6 -0.000877775 0.001527732 -0.007435721 7 1 0.000871144 0.000043954 -0.001712992 8 1 0.000231146 -0.000444296 -0.000593435 9 1 -0.004271471 0.002015441 0.006737910 10 1 0.000417476 0.000119097 -0.000643834 11 1 0.000583860 -0.000824687 -0.001635287 12 1 -0.001669950 0.000151085 0.000940003 13 1 -0.000466243 0.000501698 0.000365936 14 1 0.006031548 -0.002445187 -0.005034718 15 1 -0.001382666 0.001019727 0.000862298 16 1 -0.000652573 -0.000061695 0.000416335 ------------------------------------------------------------------- Cartesian Forces: Max 0.019142050 RMS 0.004848414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009175267 RMS 0.003604891 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 --- 0.04247 0.01426 0.01696 0.01981 0.02682 Eigenvalues --- 0.03715 0.00596 0.04685 0.05646 0.05682 Eigenvalues --- 0.05777 0.06078 0.06761 0.07463 0.07499 Eigenvalues --- 0.07793 0.07817 0.07896 0.07899 0.08573 Eigenvalues --- 0.09019 0.09291 0.13549 0.14469 0.15201 Eigenvalues --- 0.15234 0.17931 0.31898 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38725 0.39373 0.40541 Eigenvalues --- 0.42599 0.491691000.000001000.000001000.00000 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 0.00031 0.00000 0.00000 -0.00031 0.00000 R6 R7 R8 R9 R10 1 0.46515 0.00000 0.00000 -0.00031 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00031 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46515 0.00688 -0.03666 -0.03091 0.00000 A5 A6 A7 A8 A9 1 0.01143 -0.01143 -0.08877 -0.00688 0.03666 A10 A11 A12 A13 A14 1 -0.10530 0.03036 0.03091 -0.08877 0.03036 A15 A16 A17 A18 A19 1 -0.10530 0.03666 -0.00688 0.03091 0.00000 A20 A21 A22 A23 A24 1 -0.01143 0.01143 0.00688 -0.03666 -0.03091 A25 A26 A27 A28 A29 1 0.08877 0.10530 -0.03036 0.08877 0.10530 A30 D1 D2 D3 D4 1 -0.03036 0.23210 0.23406 0.03887 0.04083 D5 D6 D7 D8 D9 1 0.04929 0.23210 0.03887 0.05124 0.23406 D10 D11 D12 D13 D14 1 0.04083 0.00000 0.02519 0.04101 -0.04101 D15 D16 D17 D18 D19 1 -0.01582 0.00000 -0.02519 0.00000 0.01582 D20 D21 D22 D23 D24 1 -0.04929 -0.05124 -0.03887 -0.04083 -0.23210 D25 D26 D27 D28 D29 1 -0.23406 -0.23210 -0.03887 -0.23406 -0.04083 D30 D31 D32 D33 D34 1 0.04929 0.05124 0.00000 0.04101 0.02519 D35 D36 D37 D38 D39 1 -0.04101 0.00000 -0.01582 -0.02519 0.01582 D40 D41 D42 1 0.00000 -0.04929 -0.05124 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9347 Tangent TS vect // Eig F Eigenval 1 R1 0.05416 0.00031 0.00000 0.04247 2 R2 0.00410 0.00000 -0.01729 0.01426 3 R3 0.00302 0.00000 0.00000 0.01696 4 R4 -0.05416 -0.00031 0.00000 0.01981 5 R5 0.00000 0.00000 0.00727 0.02682 6 R6 0.57827 0.46515 0.00000 0.03715 7 R7 -0.00410 0.00000 0.00000 0.00596 8 R8 -0.00302 0.00000 0.00000 0.04685 9 R9 -0.05416 -0.00031 0.00000 0.05646 10 R10 -0.00302 0.00000 -0.00793 0.05682 11 R11 -0.00410 0.00000 0.00000 0.05777 12 R12 0.05416 0.00031 0.00000 0.06078 13 R13 0.00000 0.00000 0.00000 0.06761 14 R14 0.00410 0.00000 0.00359 0.07463 15 R15 0.00302 0.00000 0.00000 0.07499 16 R16 -0.57827 -0.46515 0.00000 0.07793 17 A1 -0.02625 0.00688 0.00000 0.07817 18 A2 -0.01107 -0.03666 0.00000 0.07896 19 A3 -0.01841 -0.03091 0.00003 0.07899 20 A4 0.00000 0.00000 0.00000 0.08573 21 A5 -0.00917 0.01143 0.00400 0.09019 22 A6 0.00917 -0.01143 0.00000 0.09291 23 A7 -0.10902 -0.08877 0.00000 0.13549 24 A8 0.02625 -0.00688 -0.00966 0.14469 25 A9 0.01107 0.03666 0.00000 0.15201 26 A10 -0.03853 -0.10530 0.00000 0.15234 27 A11 -0.00245 0.03036 0.00000 0.17931 28 A12 0.01841 0.03091 0.00862 0.31898 29 A13 -0.10902 -0.08877 0.00000 0.34436 30 A14 -0.00245 0.03036 0.00000 0.34436 31 A15 -0.03853 -0.10530 0.00000 0.34436 32 A16 0.01107 0.03666 -0.00088 0.34437 33 A17 0.02625 -0.00688 -0.00032 0.34441 34 A18 0.01841 0.03091 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00917 -0.01143 0.00000 0.34443 37 A21 -0.00917 0.01143 0.00000 0.34596 38 A22 -0.02625 0.00688 0.00000 0.38725 39 A23 -0.01107 -0.03666 -0.00657 0.39373 40 A24 -0.01841 -0.03091 0.00000 0.40541 41 A25 0.10902 0.08877 0.00000 0.42599 42 A26 0.03853 0.10530 -0.02210 0.49169 43 A27 0.00245 -0.03036 0.000001000.00000 44 A28 0.10902 0.08877 0.000001000.00000 45 A29 0.03853 0.10530 0.000001000.00000 46 A30 0.00245 -0.03036 0.000001000.00000 47 D1 0.17084 0.23210 0.000001000.00000 48 D2 0.16927 0.23406 0.000001000.00000 49 D3 -0.00423 0.03887 0.000001000.00000 50 D4 -0.00580 0.04083 0.000001000.00000 51 D5 0.06053 0.04929 0.000001000.00000 52 D6 0.17084 0.23210 0.000001000.00000 53 D7 -0.00423 0.03887 0.000001000.00000 54 D8 0.05896 0.05124 0.000001000.00000 55 D9 0.16927 0.23406 0.000001000.00000 56 D10 -0.00580 0.04083 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00971 0.02519 0.000001000.00000 59 D13 0.00051 0.04101 0.000001000.00000 60 D14 -0.00051 -0.04101 0.000001000.00000 61 D15 -0.01022 -0.01582 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00971 -0.02519 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01022 0.01582 0.000001000.00000 66 D20 -0.06053 -0.04929 0.000001000.00000 67 D21 -0.05896 -0.05124 0.000001000.00000 68 D22 0.00423 -0.03887 0.000001000.00000 69 D23 0.00580 -0.04083 0.000001000.00000 70 D24 -0.17084 -0.23210 0.000001000.00000 71 D25 -0.16927 -0.23406 0.000001000.00000 72 D26 -0.17084 -0.23210 0.000001000.00000 73 D27 0.00423 -0.03887 0.000001000.00000 74 D28 -0.16927 -0.23406 0.000001000.00000 75 D29 0.00580 -0.04083 0.000001000.00000 76 D30 0.06053 0.04929 0.000001000.00000 77 D31 0.05896 0.05124 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00051 0.04101 0.000001000.00000 80 D34 -0.00971 0.02519 0.000001000.00000 81 D35 -0.00051 -0.04101 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01022 -0.01582 0.000001000.00000 84 D38 0.00971 -0.02519 0.000001000.00000 85 D39 0.01022 0.01582 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06053 -0.04929 0.000001000.00000 88 D42 -0.05896 -0.05124 0.000001000.00000 RFO step: Lambda0=4.247190811D-02 Lambda=-1.46680209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04547243 RMS(Int)= 0.00111913 Iteration 2 RMS(Cart)= 0.00167551 RMS(Int)= 0.00023080 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00023080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.00421 0.00000 -0.00085 -0.00085 2.62448 R2 2.05214 -0.00036 0.00000 -0.00069 -0.00069 2.05145 R3 2.05492 -0.00025 0.00000 -0.00051 -0.00051 2.05441 R4 2.62534 -0.00421 0.00000 -0.00085 -0.00085 2.62448 R5 2.06392 -0.00237 0.00000 0.00074 0.00074 2.06466 R6 4.58266 0.00465 0.00000 -0.09772 -0.09771 4.48495 R7 2.05214 -0.00036 0.00000 -0.00069 -0.00069 2.05145 R8 2.05492 -0.00025 0.00000 -0.00051 -0.00051 2.05441 R9 2.62534 -0.00421 0.00000 -0.00085 -0.00085 2.62448 R10 2.05492 -0.00025 0.00000 -0.00051 -0.00051 2.05441 R11 2.05214 -0.00036 0.00000 -0.00069 -0.00069 2.05145 R12 2.62534 -0.00421 0.00000 -0.00085 -0.00085 2.62448 R13 2.06392 -0.00237 0.00000 0.00074 0.00074 2.06466 R14 2.05214 -0.00036 0.00000 -0.00069 -0.00069 2.05145 R15 2.05492 -0.00025 0.00000 -0.00051 -0.00051 2.05441 R16 4.58266 0.00465 0.00000 -0.09771 -0.09771 4.48495 A1 2.12051 -0.00078 0.00000 -0.00190 -0.00215 2.11836 A2 2.08374 0.00009 0.00000 0.00177 0.00237 2.08610 A3 2.01980 0.00063 0.00000 0.00106 0.00074 2.02054 A4 2.12213 0.00584 0.00000 -0.00055 -0.00076 2.12137 A5 2.05985 -0.00326 0.00000 -0.00377 -0.00389 2.05597 A6 2.05985 -0.00326 0.00000 -0.00377 -0.00389 2.05597 A7 1.63565 0.00463 0.00000 0.04252 0.04223 1.67789 A8 2.12051 -0.00078 0.00000 -0.00190 -0.00215 2.11836 A9 2.08374 0.00009 0.00000 0.00177 0.00237 2.08610 A10 1.69921 0.00200 0.00000 -0.00030 -0.00027 1.69894 A11 1.70073 -0.00678 0.00000 -0.04709 -0.04707 1.65366 A12 2.01980 0.00063 0.00000 0.00106 0.00074 2.02054 A13 1.63565 0.00463 0.00000 0.04252 0.04223 1.67789 A14 1.70073 -0.00678 0.00000 -0.04709 -0.04707 1.65366 A15 1.69921 0.00200 0.00000 -0.00030 -0.00027 1.69894 A16 2.08374 0.00009 0.00000 0.00177 0.00237 2.08610 A17 2.12051 -0.00078 0.00000 -0.00190 -0.00215 2.11836 A18 2.01980 0.00063 0.00000 0.00106 0.00074 2.02054 A19 2.12213 0.00584 0.00000 -0.00055 -0.00076 2.12137 A20 2.05985 -0.00326 0.00000 -0.00377 -0.00389 2.05597 A21 2.05985 -0.00326 0.00000 -0.00377 -0.00389 2.05597 A22 2.12051 -0.00078 0.00000 -0.00190 -0.00215 2.11836 A23 2.08374 0.00009 0.00000 0.00177 0.00237 2.08610 A24 2.01980 0.00063 0.00000 0.00106 0.00074 2.02054 A25 1.63565 0.00463 0.00000 0.04252 0.04223 1.67789 A26 1.69921 0.00200 0.00000 -0.00030 -0.00027 1.69894 A27 1.70073 -0.00678 0.00000 -0.04709 -0.04707 1.65366 A28 1.63565 0.00463 0.00000 0.04252 0.04223 1.67789 A29 1.69921 0.00200 0.00000 -0.00030 -0.00027 1.69894 A30 1.70073 -0.00678 0.00000 -0.04709 -0.04707 1.65366 D1 -3.06657 -0.00399 0.00000 -0.05046 -0.05054 -3.11712 D2 0.38611 -0.00083 0.00000 -0.02013 -0.02016 0.36595 D3 -0.30313 -0.00403 0.00000 -0.04737 -0.04741 -0.35054 D4 -3.13363 -0.00086 0.00000 -0.01704 -0.01702 3.13253 D5 -1.45435 0.00918 0.00000 0.07682 0.07689 -1.37746 D6 3.06657 0.00399 0.00000 0.05046 0.05054 3.11712 D7 0.30313 0.00403 0.00000 0.04737 0.04741 0.35054 D8 1.37616 0.00601 0.00000 0.04649 0.04650 1.42266 D9 -0.38611 0.00083 0.00000 0.02013 0.02016 -0.36595 D10 3.13363 0.00086 0.00000 0.01704 0.01702 -3.13253 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09953 -0.00006 0.00000 0.00271 0.00212 2.10166 D13 -2.13682 -0.00042 0.00000 -0.00627 -0.00655 -2.14336 D14 2.13682 0.00042 0.00000 0.00627 0.00655 2.14336 D15 -2.04684 0.00037 0.00000 0.00899 0.00867 -2.03817 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09953 0.00006 0.00000 -0.00271 -0.00212 -2.10166 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04684 -0.00037 0.00000 -0.00899 -0.00867 2.03817 D20 1.45435 -0.00918 0.00000 -0.07682 -0.07689 1.37746 D21 -1.37616 -0.00601 0.00000 -0.04649 -0.04650 -1.42266 D22 -0.30313 -0.00403 0.00000 -0.04737 -0.04741 -0.35054 D23 -3.13363 -0.00086 0.00000 -0.01704 -0.01702 3.13253 D24 -3.06657 -0.00399 0.00000 -0.05046 -0.05054 -3.11712 D25 0.38611 -0.00083 0.00000 -0.02013 -0.02016 0.36595 D26 3.06657 0.00399 0.00000 0.05046 0.05054 3.11712 D27 0.30313 0.00403 0.00000 0.04737 0.04741 0.35054 D28 -0.38611 0.00083 0.00000 0.02013 0.02016 -0.36595 D29 3.13363 0.00086 0.00000 0.01704 0.01702 -3.13253 D30 1.45435 -0.00918 0.00000 -0.07683 -0.07689 1.37746 D31 -1.37616 -0.00601 0.00000 -0.04649 -0.04650 -1.42266 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.13682 0.00042 0.00000 0.00627 0.00655 2.14336 D34 -2.09953 0.00006 0.00000 -0.00271 -0.00212 -2.10166 D35 -2.13682 -0.00042 0.00000 -0.00627 -0.00655 -2.14336 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.04684 -0.00037 0.00000 -0.00899 -0.00867 2.03817 D38 2.09953 -0.00006 0.00000 0.00271 0.00212 2.10166 D39 -2.04684 0.00037 0.00000 0.00899 0.00867 -2.03817 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.45435 0.00918 0.00000 0.07683 0.07689 -1.37746 D42 1.37616 0.00601 0.00000 0.04649 0.04650 1.42266 Item Value Threshold Converged? Maximum Force 0.009175 0.000450 NO RMS Force 0.003605 0.000300 NO Maximum Displacement 0.134520 0.001800 NO RMS Displacement 0.045400 0.001200 NO Predicted change in Energy=-5.924122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193216 -2.032524 -0.188167 2 6 0 -1.188337 -0.812295 -0.851364 3 6 0 -0.434803 0.260635 -0.393303 4 6 0 -1.937917 0.911399 1.324213 5 6 0 -2.879479 -0.080126 1.081000 6 6 0 -2.696329 -1.381760 1.529349 7 1 0 -3.444430 -2.149346 1.357181 8 1 0 -1.997392 -1.576150 2.339035 9 1 0 -3.595000 0.084132 0.271827 10 1 0 -1.217868 0.780841 2.128188 11 1 0 -2.094284 1.932997 0.991992 12 1 0 -0.415440 1.206152 -0.926320 13 1 0 0.399226 0.080730 0.280434 14 1 0 -2.014531 -0.600122 -1.534079 15 1 0 -1.765586 -2.876191 -0.561131 16 1 0 -0.380297 -2.276261 0.491280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388817 0.000000 3 C 2.424015 1.388817 0.000000 4 C 3.392426 2.875087 2.373331 0.000000 5 C 2.875087 2.670218 2.875087 1.388817 0.000000 6 C 2.373331 2.875087 3.392426 2.424015 1.388817 7 H 2.733077 3.428605 4.234390 3.411573 2.162664 8 H 2.691045 3.378859 3.644328 2.687248 2.144486 9 H 3.234253 2.803064 3.234253 2.130214 1.092571 10 H 3.644328 3.378859 2.691045 1.087149 2.144486 11 H 4.234390 3.428605 2.733077 1.085580 2.162664 12 H 3.411573 2.162664 1.085580 2.733077 3.428605 13 H 2.687248 2.144486 1.087149 2.691045 3.378859 14 H 2.130214 1.092571 2.130214 3.234253 2.803064 15 H 1.085580 2.162664 3.411573 4.234390 3.428605 16 H 1.087149 2.144486 2.687248 3.644328 3.378859 6 7 8 9 10 6 C 0.000000 7 H 1.085580 0.000000 8 H 1.087149 1.840247 0.000000 9 H 2.130214 2.487788 3.095519 0.000000 10 H 2.687248 3.760057 2.491489 3.095519 0.000000 11 H 3.411573 4.315296 3.760057 2.487788 1.840247 12 H 4.234390 5.064437 4.572343 3.578280 3.186660 13 H 3.644328 4.572343 3.567473 3.994237 2.553301 14 H 3.234253 3.578280 3.994237 2.495473 3.994237 15 H 2.733077 2.650800 3.186660 3.578280 4.572343 16 H 2.691045 3.186660 2.553301 3.994237 3.567473 11 12 13 14 15 11 H 0.000000 12 H 2.650800 0.000000 13 H 3.186660 1.840247 0.000000 14 H 3.578280 2.487788 3.095519 0.000000 15 H 5.064437 4.315296 3.760057 2.487788 0.000000 16 H 4.572343 3.760057 2.491489 3.095519 1.840247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.212008 1.186666 -0.199330 2 6 0 0.000000 1.335109 0.462347 3 6 0 1.212008 1.186666 -0.199330 4 6 0 1.212008 -1.186666 -0.199330 5 6 0 0.000000 -1.335109 0.462347 6 6 0 -1.212008 -1.186666 -0.199330 7 1 0 -2.157648 -1.325400 0.315453 8 1 0 -1.245745 -1.276651 -1.282223 9 1 0 0.000000 -1.247736 1.551419 10 1 0 1.245745 -1.276651 -1.282223 11 1 0 2.157648 -1.325400 0.315453 12 1 0 2.157648 1.325400 0.315453 13 1 0 1.245745 1.276651 -1.282223 14 1 0 0.000000 1.247736 1.551419 15 1 0 -2.157648 1.325400 0.315453 16 1 0 -1.245745 1.276651 -1.282223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4159218 3.4597488 2.2693598 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 224.1118454723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (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) = -234.533660758 A.U. after 11 cycles Convg = 0.7019D-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 -0.006462076 0.003021658 0.000327494 2 6 0.012826617 -0.004302054 -0.000669938 3 6 -0.006968310 0.001490991 0.000464421 4 6 -0.000434589 -0.001337743 -0.007001262 5 6 0.000428487 0.001065640 0.013496644 6 6 0.000071646 0.000192923 -0.007138189 7 1 0.000040826 0.000204466 -0.000540930 8 1 -0.000389835 -0.000223641 0.000043906 9 1 -0.003147392 0.001569556 0.005909336 10 1 -0.000178799 0.000414453 -0.000013175 11 1 -0.000116850 -0.000272287 -0.000498282 12 1 -0.000574432 -0.000074179 0.000024570 13 1 0.000096509 0.000295261 -0.000327752 14 1 0.005339482 -0.002104784 -0.003788094 15 1 -0.000416757 0.000402574 -0.000018078 16 1 -0.000114527 -0.000342834 -0.000270671 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496644 RMS 0.003729614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006847166 RMS 0.002631527 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 --- 0.04209 0.01326 0.01635 0.01991 0.02674 Eigenvalues --- 0.03806 0.00589 0.04880 0.05566 0.05794 Eigenvalues --- 0.05882 0.06143 0.06774 0.07234 0.07293 Eigenvalues --- 0.07899 0.07938 0.07943 0.07973 0.08791 Eigenvalues --- 0.08987 0.09164 0.14084 0.14380 0.15074 Eigenvalues --- 0.15093 0.18222 0.31795 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38722 0.39301 0.40550 Eigenvalues --- 0.42540 0.489861000.000001000.000001000.00000 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 0.44782 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 -0.44782 0.01767 -0.04183 -0.03482 0.00000 A5 A6 A7 A8 A9 1 0.01260 -0.01260 -0.08579 -0.01767 0.04183 A10 A11 A12 A13 A14 1 -0.10721 0.03449 0.03482 -0.08579 0.03449 A15 A16 A17 A18 A19 1 -0.10721 0.04183 -0.01767 0.03482 0.00000 A20 A21 A22 A23 A24 1 -0.01260 0.01260 0.01767 -0.04183 -0.03482 A25 A26 A27 A28 A29 1 0.08579 0.10721 -0.03449 0.08579 0.10721 A30 D1 D2 D3 D4 1 -0.03449 0.23534 0.23770 0.04498 0.04734 D5 D6 D7 D8 D9 1 0.04710 0.23534 0.04498 0.04946 0.23770 D10 D11 D12 D13 D14 1 0.04734 0.00000 0.03490 0.05992 -0.05992 D15 D16 D17 D18 D19 1 -0.02502 0.00000 -0.03490 0.00000 0.02502 D20 D21 D22 D23 D24 1 -0.04710 -0.04946 -0.04498 -0.04734 -0.23534 D25 D26 D27 D28 D29 1 -0.23770 -0.23534 -0.04498 -0.23770 -0.04734 D30 D31 D32 D33 D34 1 0.04710 0.04946 0.00000 0.05992 0.03490 D35 D36 D37 D38 D39 1 -0.05992 0.00000 -0.02502 -0.03490 0.02502 D40 D41 D42 1 0.00000 -0.04710 -0.04946 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9164 Tangent TS vect // Eig F Eigenval 1 R1 0.05403 0.00044 0.00000 0.04209 2 R2 0.00410 0.00000 -0.01412 0.01326 3 R3 0.00303 0.00000 0.00000 0.01635 4 R4 -0.05403 -0.00044 0.00000 0.01991 5 R5 0.00000 0.00000 0.00480 0.02674 6 R6 0.57926 0.44782 0.00000 0.03806 7 R7 -0.00410 0.00000 0.00000 0.00589 8 R8 -0.00303 0.00000 0.00000 0.04880 9 R9 -0.05403 -0.00044 0.00000 0.05566 10 R10 -0.00303 0.00000 0.00000 0.05794 11 R11 -0.00410 0.00000 -0.00517 0.05882 12 R12 0.05403 0.00044 0.00000 0.06143 13 R13 0.00000 0.00000 0.00000 0.06774 14 R14 0.00410 0.00000 0.00000 0.07234 15 R15 0.00303 0.00000 0.00238 0.07293 16 R16 -0.57926 -0.44782 0.00000 0.07899 17 A1 -0.02852 0.01767 0.00000 0.07938 18 A2 -0.00945 -0.04183 0.00000 0.07943 19 A3 -0.01733 -0.03482 0.00068 0.07973 20 A4 0.00000 0.00000 0.00000 0.08791 21 A5 -0.00874 0.01260 0.00000 0.08987 22 A6 0.00874 -0.01260 0.00268 0.09164 23 A7 -0.10878 -0.08579 0.00000 0.14084 24 A8 0.02852 -0.01767 -0.00681 0.14380 25 A9 0.00945 0.04183 0.00000 0.15074 26 A10 -0.03927 -0.10721 0.00000 0.15093 27 A11 -0.00180 0.03449 0.00000 0.18222 28 A12 0.01733 0.03482 0.00625 0.31795 29 A13 -0.10878 -0.08579 0.00000 0.34436 30 A14 -0.00180 0.03449 0.00000 0.34436 31 A15 -0.03927 -0.10721 0.00000 0.34436 32 A16 0.00945 0.04183 -0.00044 0.34437 33 A17 0.02852 -0.01767 -0.00006 0.34441 34 A18 0.01733 0.03482 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00874 -0.01260 0.00000 0.34443 37 A21 -0.00874 0.01260 0.00000 0.34596 38 A22 -0.02852 0.01767 0.00000 0.38722 39 A23 -0.00945 -0.04183 -0.00601 0.39301 40 A24 -0.01733 -0.03482 0.00000 0.40550 41 A25 0.10878 0.08579 0.00000 0.42540 42 A26 0.03927 0.10721 -0.01501 0.48986 43 A27 0.00180 -0.03449 0.000001000.00000 44 A28 0.10878 0.08579 0.000001000.00000 45 A29 0.03927 0.10721 0.000001000.00000 46 A30 0.00180 -0.03449 0.000001000.00000 47 D1 0.17026 0.23534 0.000001000.00000 48 D2 0.16862 0.23770 0.000001000.00000 49 D3 -0.00473 0.04498 0.000001000.00000 50 D4 -0.00636 0.04734 0.000001000.00000 51 D5 0.05973 0.04710 0.000001000.00000 52 D6 0.17026 0.23534 0.000001000.00000 53 D7 -0.00473 0.04498 0.000001000.00000 54 D8 0.05809 0.04946 0.000001000.00000 55 D9 0.16862 0.23770 0.000001000.00000 56 D10 -0.00636 0.04734 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00803 0.03490 0.000001000.00000 59 D13 0.00312 0.05992 0.000001000.00000 60 D14 -0.00312 -0.05992 0.000001000.00000 61 D15 -0.01115 -0.02502 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00803 -0.03490 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01115 0.02502 0.000001000.00000 66 D20 -0.05973 -0.04710 0.000001000.00000 67 D21 -0.05809 -0.04946 0.000001000.00000 68 D22 0.00473 -0.04498 0.000001000.00000 69 D23 0.00636 -0.04734 0.000001000.00000 70 D24 -0.17026 -0.23534 0.000001000.00000 71 D25 -0.16862 -0.23770 0.000001000.00000 72 D26 -0.17026 -0.23534 0.000001000.00000 73 D27 0.00473 -0.04498 0.000001000.00000 74 D28 -0.16862 -0.23770 0.000001000.00000 75 D29 0.00636 -0.04734 0.000001000.00000 76 D30 0.05973 0.04710 0.000001000.00000 77 D31 0.05809 0.04946 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00312 0.05992 0.000001000.00000 80 D34 -0.00803 0.03490 0.000001000.00000 81 D35 -0.00312 -0.05992 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01115 -0.02502 0.000001000.00000 84 D38 0.00803 -0.03490 0.000001000.00000 85 D39 0.01115 0.02502 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05973 -0.04710 0.000001000.00000 88 D42 -0.05809 -0.04946 0.000001000.00000 RFO step: Lambda0=4.208980209D-02 Lambda=-1.04931134D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04317024 RMS(Int)= 0.00108853 Iteration 2 RMS(Cart)= 0.00160772 RMS(Int)= 0.00023257 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00023257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62448 -0.00235 0.00000 0.00093 0.00093 2.62542 R2 2.05145 -0.00009 0.00000 -0.00008 -0.00008 2.05137 R3 2.05441 -0.00018 0.00000 -0.00051 -0.00051 2.05391 R4 2.62448 -0.00235 0.00000 0.00093 0.00093 2.62542 R5 2.06466 -0.00208 0.00000 -0.00015 -0.00015 2.06451 R6 4.48495 0.00294 0.00000 -0.10075 -0.10075 4.38420 R7 2.05145 -0.00009 0.00000 -0.00008 -0.00008 2.05137 R8 2.05441 -0.00018 0.00000 -0.00051 -0.00051 2.05391 R9 2.62448 -0.00235 0.00000 0.00093 0.00093 2.62542 R10 2.05441 -0.00018 0.00000 -0.00051 -0.00051 2.05391 R11 2.05145 -0.00009 0.00000 -0.00008 -0.00008 2.05137 R12 2.62448 -0.00235 0.00000 0.00093 0.00093 2.62542 R13 2.06466 -0.00208 0.00000 -0.00015 -0.00015 2.06451 R14 2.05145 -0.00009 0.00000 -0.00008 -0.00008 2.05137 R15 2.05441 -0.00018 0.00000 -0.00051 -0.00051 2.05391 R16 4.48495 0.00294 0.00000 -0.10075 -0.10075 4.38420 A1 2.11836 -0.00071 0.00000 -0.00310 -0.00360 2.11476 A2 2.08610 0.00008 0.00000 0.00022 0.00069 2.08679 A3 2.02054 0.00029 0.00000 -0.00198 -0.00202 2.01852 A4 2.12137 0.00423 0.00000 -0.00113 -0.00132 2.12005 A5 2.05597 -0.00234 0.00000 -0.00276 -0.00279 2.05317 A6 2.05597 -0.00234 0.00000 -0.00276 -0.00279 2.05317 A7 1.67789 0.00319 0.00000 0.04100 0.04060 1.71848 A8 2.11836 -0.00071 0.00000 -0.00310 -0.00360 2.11476 A9 2.08610 0.00008 0.00000 0.00022 0.00069 2.08679 A10 1.69894 0.00219 0.00000 0.00957 0.00965 1.70860 A11 1.65366 -0.00466 0.00000 -0.03949 -0.03938 1.61429 A12 2.02054 0.00029 0.00000 -0.00198 -0.00202 2.01852 A13 1.67789 0.00319 0.00000 0.04100 0.04060 1.71848 A14 1.65366 -0.00466 0.00000 -0.03949 -0.03938 1.61429 A15 1.69894 0.00219 0.00000 0.00957 0.00965 1.70860 A16 2.08610 0.00008 0.00000 0.00022 0.00069 2.08679 A17 2.11836 -0.00071 0.00000 -0.00310 -0.00360 2.11476 A18 2.02054 0.00029 0.00000 -0.00198 -0.00202 2.01852 A19 2.12137 0.00423 0.00000 -0.00113 -0.00132 2.12005 A20 2.05597 -0.00234 0.00000 -0.00276 -0.00279 2.05317 A21 2.05597 -0.00234 0.00000 -0.00276 -0.00279 2.05317 A22 2.11836 -0.00071 0.00000 -0.00310 -0.00360 2.11476 A23 2.08610 0.00008 0.00000 0.00022 0.00069 2.08679 A24 2.02054 0.00029 0.00000 -0.00198 -0.00202 2.01852 A25 1.67789 0.00319 0.00000 0.04100 0.04060 1.71848 A26 1.69894 0.00219 0.00000 0.00957 0.00965 1.70860 A27 1.65366 -0.00466 0.00000 -0.03949 -0.03938 1.61429 A28 1.67789 0.00319 0.00000 0.04100 0.04060 1.71848 A29 1.69894 0.00219 0.00000 0.00957 0.00965 1.70860 A30 1.65366 -0.00466 0.00000 -0.03949 -0.03938 1.61429 D1 -3.11712 -0.00233 0.00000 -0.03800 -0.03814 3.12793 D2 0.36595 -0.00030 0.00000 -0.01544 -0.01550 0.35046 D3 -0.35054 -0.00331 0.00000 -0.05348 -0.05350 -0.40404 D4 3.13253 -0.00129 0.00000 -0.03091 -0.03086 3.10167 D5 -1.37746 0.00685 0.00000 0.07528 0.07536 -1.30209 D6 3.11712 0.00233 0.00000 0.03800 0.03814 -3.12793 D7 0.35054 0.00331 0.00000 0.05347 0.05350 0.40404 D8 1.42266 0.00482 0.00000 0.05272 0.05272 1.47538 D9 -0.36595 0.00030 0.00000 0.01544 0.01550 -0.35046 D10 -3.13253 0.00129 0.00000 0.03091 0.03086 -3.10167 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10166 -0.00022 0.00000 -0.00009 -0.00058 2.10108 D13 -2.14336 -0.00045 0.00000 -0.00795 -0.00844 -2.15181 D14 2.14336 0.00045 0.00000 0.00795 0.00844 2.15181 D15 -2.03817 0.00023 0.00000 0.00786 0.00786 -2.03030 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10166 0.00022 0.00000 0.00009 0.00058 -2.10108 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03817 -0.00023 0.00000 -0.00786 -0.00786 2.03030 D20 1.37746 -0.00685 0.00000 -0.07528 -0.07536 1.30209 D21 -1.42266 -0.00482 0.00000 -0.05272 -0.05272 -1.47538 D22 -0.35054 -0.00331 0.00000 -0.05347 -0.05350 -0.40404 D23 3.13253 -0.00129 0.00000 -0.03091 -0.03086 3.10167 D24 -3.11712 -0.00233 0.00000 -0.03800 -0.03814 3.12793 D25 0.36595 -0.00030 0.00000 -0.01544 -0.01550 0.35046 D26 3.11712 0.00233 0.00000 0.03800 0.03814 -3.12793 D27 0.35054 0.00331 0.00000 0.05348 0.05350 0.40404 D28 -0.36595 0.00030 0.00000 0.01544 0.01550 -0.35046 D29 -3.13253 0.00129 0.00000 0.03091 0.03086 -3.10167 D30 1.37746 -0.00685 0.00000 -0.07528 -0.07536 1.30209 D31 -1.42266 -0.00482 0.00000 -0.05272 -0.05272 -1.47538 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.14336 0.00045 0.00000 0.00795 0.00844 2.15181 D34 -2.10166 0.00022 0.00000 0.00009 0.00058 -2.10108 D35 -2.14336 -0.00045 0.00000 -0.00795 -0.00844 -2.15181 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.03817 -0.00023 0.00000 -0.00786 -0.00786 2.03030 D38 2.10166 -0.00022 0.00000 -0.00009 -0.00058 2.10108 D39 -2.03817 0.00023 0.00000 0.00786 0.00786 -2.03030 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.37746 0.00685 0.00000 0.07528 0.07536 -1.30209 D42 1.42266 0.00482 0.00000 0.05272 0.05272 1.47538 Item Value Threshold Converged? Maximum Force 0.006847 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.145981 0.001800 NO RMS Displacement 0.043055 0.001200 NO Predicted change in Energy=-4.337360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212692 -2.024562 -0.171393 2 6 0 -1.162442 -0.822125 -0.865513 3 6 0 -0.454291 0.268562 -0.376526 4 6 0 -1.923639 0.904707 1.302408 5 6 0 -2.890741 -0.073869 1.109309 6 6 0 -2.682040 -1.388417 1.507541 7 1 0 -3.436093 -2.151763 1.342904 8 1 0 -1.957406 -1.603545 2.288525 9 1 0 -3.653396 0.110356 0.349077 10 1 0 -1.172169 0.770723 2.076133 11 1 0 -2.086904 1.927685 0.977974 12 1 0 -0.428675 1.209765 -0.916782 13 1 0 0.357034 0.108665 0.328807 14 1 0 -1.946161 -0.628781 -1.601677 15 1 0 -1.777863 -2.869683 -0.551852 16 1 0 -0.428204 -2.265604 0.541199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389310 0.000000 3 C 2.423978 1.389310 0.000000 4 C 3.355317 2.874239 2.320018 0.000000 5 C 2.874239 2.728887 2.874239 1.389310 0.000000 6 C 2.320018 2.874239 3.355317 2.423978 1.389310 7 H 2.693100 3.437227 4.207796 3.410449 2.160931 8 H 2.604430 3.345227 3.587010 2.695347 2.145128 9 H 3.284174 2.923970 3.284174 2.128824 1.092490 10 H 3.587010 3.345227 2.604430 1.086881 2.145128 11 H 4.207796 3.437227 2.693100 1.085540 2.160931 12 H 3.410449 2.160931 1.085540 2.693100 3.437227 13 H 2.695347 2.145128 1.086881 2.604430 3.345227 14 H 2.128824 1.092490 2.128824 3.284174 2.923970 15 H 1.085540 2.160931 3.410449 4.207796 3.437227 16 H 1.086881 2.145128 2.695347 3.587010 3.345227 6 7 8 9 10 6 C 0.000000 7 H 1.085540 0.000000 8 H 1.086881 1.838819 0.000000 9 H 2.128824 2.480342 3.094398 0.000000 10 H 2.695347 3.768807 2.509753 3.094398 0.000000 11 H 3.410449 4.312237 3.768807 2.480342 1.838819 12 H 4.207796 5.044861 4.530534 3.634547 3.114978 13 H 3.587010 4.530534 3.482642 4.010482 2.414525 14 H 3.284174 3.634547 4.010482 2.695630 4.010482 15 H 2.693100 2.618251 3.114978 3.634547 4.530534 16 H 2.604430 3.114978 2.414525 4.010482 3.482642 11 12 13 14 15 11 H 0.000000 12 H 2.618251 0.000000 13 H 3.114978 1.838819 0.000000 14 H 3.634547 2.480342 3.094398 0.000000 15 H 5.044861 4.312237 3.768807 2.480342 0.000000 16 H 4.530534 3.768807 2.509753 3.094398 1.838819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 -1.211989 1.160009 -0.195007 2 6 0 0.000000 1.364444 0.452660 3 6 0 1.211989 1.160009 -0.195007 4 6 0 1.211989 -1.160009 -0.195007 5 6 0 0.000000 -1.364444 0.452660 6 6 0 -1.211989 -1.160009 -0.195007 7 1 0 -2.156118 -1.309125 0.319563 8 1 0 -1.254876 -1.207263 -1.280013 9 1 0 0.000000 -1.347815 1.545023 10 1 0 1.254876 -1.207263 -1.280013 11 1 0 2.156118 -1.309125 0.319563 12 1 0 2.156118 1.309125 0.319563 13 1 0 1.254876 1.207263 -1.280013 14 1 0 0.000000 1.347815 1.545023 15 1 0 -2.156118 1.309125 0.319563 16 1 0 -1.254876 1.207263 -1.280013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4268790 3.5027358 2.2835397 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 224.6422925230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.537993549 A.U. after 11 cycles Convg = 0.6533D-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 -0.005892261 0.002271350 0.000849741 2 6 0.008747188 -0.002842779 0.000560751 3 6 -0.006038240 0.001829964 0.000889225 4 6 0.000256485 -0.000895299 -0.006303371 5 6 0.001256632 0.000400210 0.009119750 6 6 0.000402464 -0.000453912 -0.006342856 7 1 -0.000457235 0.000285295 0.000293944 8 1 -0.000905239 0.000048373 0.000652691 9 1 -0.002143451 0.001147512 0.004903115 10 1 -0.000722082 0.000602170 0.000603151 11 1 -0.000521038 0.000092381 0.000311202 12 1 0.000214302 -0.000225980 -0.000529026 13 1 0.000619217 0.000021463 -0.000929469 14 1 0.004469094 -0.001715349 -0.002652636 15 1 0.000278104 -0.000033066 -0.000546283 16 1 0.000436060 -0.000532334 -0.000879929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119750 RMS 0.002881766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004720028 RMS 0.001857823 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 --- 0.04157 0.01301 0.01567 0.01997 0.02672 Eigenvalues --- 0.03887 0.00583 0.05033 0.05492 0.05877 Eigenvalues --- 0.06121 0.06196 0.06715 0.06967 0.07113 Eigenvalues --- 0.07975 0.08030 0.08053 0.08075 0.08747 Eigenvalues --- 0.09053 0.09290 0.14398 0.14637 0.14977 Eigenvalues --- 0.14982 0.18516 0.31694 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38722 0.39256 0.40569 Eigenvalues --- 0.42458 0.488821000.000001000.000001000.00000 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 0.00048 0.00000 0.00000 -0.00048 0.00000 R6 R7 R8 R9 R10 1 0.42271 0.00000 0.00000 -0.00048 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00048 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.42271 0.02878 -0.04852 -0.03930 0.00000 A5 A6 A7 A8 A9 1 0.01349 -0.01349 -0.08136 -0.02878 0.04852 A10 A11 A12 A13 A14 1 -0.10897 0.04103 0.03930 -0.08136 0.04103 A15 A16 A17 A18 A19 1 -0.10897 0.04852 -0.02878 0.03930 0.00000 A20 A21 A22 A23 A24 1 -0.01349 0.01349 0.02878 -0.04852 -0.03930 A25 A26 A27 A28 A29 1 0.08136 0.10897 -0.04103 0.08136 0.10897 A30 D1 D2 D3 D4 1 -0.04103 0.23873 0.24142 0.05485 0.05754 D5 D6 D7 D8 D9 1 0.04396 0.23873 0.05485 0.04665 0.24142 D10 D11 D12 D13 D14 1 0.05754 0.00000 0.04643 0.08083 -0.08083 D15 D16 D17 D18 D19 1 -0.03440 0.00000 -0.04643 0.00000 0.03440 D20 D21 D22 D23 D24 1 -0.04396 -0.04665 -0.05485 -0.05754 -0.23873 D25 D26 D27 D28 D29 1 -0.24142 -0.23873 -0.05485 -0.24142 -0.05754 D30 D31 D32 D33 D34 1 0.04396 0.04665 0.00000 0.08083 0.04643 D35 D36 D37 D38 D39 1 -0.08083 0.00000 -0.03440 -0.04643 0.03440 D40 D41 D42 1 0.00000 -0.04396 -0.04665 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8880 Tangent TS vect // Eig F Eigenval 1 R1 0.05383 0.00048 0.00000 0.04157 2 R2 0.00410 0.00000 -0.01034 0.01301 3 R3 0.00303 0.00000 0.00000 0.01567 4 R4 -0.05383 -0.00048 0.00000 0.01997 5 R5 0.00000 0.00000 0.00302 0.02672 6 R6 0.58031 0.42271 0.00000 0.03887 7 R7 -0.00410 0.00000 0.00000 0.00583 8 R8 -0.00303 0.00000 0.00000 0.05033 9 R9 -0.05383 -0.00048 0.00000 0.05492 10 R10 -0.00303 0.00000 0.00000 0.05877 11 R11 -0.00410 0.00000 -0.00252 0.06121 12 R12 0.05383 0.00048 0.00000 0.06196 13 R13 0.00000 0.00000 0.00000 0.06715 14 R14 0.00410 0.00000 0.00000 0.06967 15 R15 0.00303 0.00000 -0.00138 0.07113 16 R16 -0.58031 -0.42271 0.00000 0.07975 17 A1 -0.03193 0.02878 0.00000 0.08030 18 A2 -0.00876 -0.04852 0.00056 0.08053 19 A3 -0.01697 -0.03930 0.00000 0.08075 20 A4 0.00000 0.00000 0.00000 0.08747 21 A5 -0.00820 0.01349 0.00000 0.09053 22 A6 0.00820 -0.01349 0.00177 0.09290 23 A7 -0.10868 -0.08136 -0.00462 0.14398 24 A8 0.03193 -0.02878 0.00000 0.14637 25 A9 0.00876 0.04852 0.00000 0.14977 26 A10 -0.04005 -0.10897 0.00000 0.14982 27 A11 -0.00126 0.04103 0.00000 0.18516 28 A12 0.01697 0.03930 0.00463 0.31694 29 A13 -0.10868 -0.08136 0.00000 0.34436 30 A14 -0.00126 0.04103 0.00000 0.34436 31 A15 -0.04005 -0.10897 0.00000 0.34436 32 A16 0.00876 0.04852 -0.00021 0.34437 33 A17 0.03193 -0.02878 0.00015 0.34441 34 A18 0.01697 0.03930 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00820 -0.01349 0.00000 0.34443 37 A21 -0.00820 0.01349 0.00000 0.34596 38 A22 -0.03193 0.02878 0.00000 0.38722 39 A23 -0.00876 -0.04852 -0.00521 0.39256 40 A24 -0.01697 -0.03930 0.00000 0.40569 41 A25 0.10868 0.08136 0.00000 0.42458 42 A26 0.04005 0.10897 -0.01029 0.48882 43 A27 0.00126 -0.04103 0.000001000.00000 44 A28 0.10868 0.08136 0.000001000.00000 45 A29 0.04005 0.10897 0.000001000.00000 46 A30 0.00126 -0.04103 0.000001000.00000 47 D1 0.16937 0.23873 0.000001000.00000 48 D2 0.16773 0.24142 0.000001000.00000 49 D3 -0.00519 0.05485 0.000001000.00000 50 D4 -0.00682 0.05754 0.000001000.00000 51 D5 0.05872 0.04396 0.000001000.00000 52 D6 0.16937 0.23873 0.000001000.00000 53 D7 -0.00519 0.05485 0.000001000.00000 54 D8 0.05708 0.04665 0.000001000.00000 55 D9 0.16773 0.24142 0.000001000.00000 56 D10 -0.00682 0.05754 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00627 0.04643 0.000001000.00000 59 D13 0.00606 0.08083 0.000001000.00000 60 D14 -0.00606 -0.08083 0.000001000.00000 61 D15 -0.01233 -0.03440 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00627 -0.04643 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01233 0.03440 0.000001000.00000 66 D20 -0.05872 -0.04396 0.000001000.00000 67 D21 -0.05708 -0.04665 0.000001000.00000 68 D22 0.00519 -0.05485 0.000001000.00000 69 D23 0.00682 -0.05754 0.000001000.00000 70 D24 -0.16937 -0.23873 0.000001000.00000 71 D25 -0.16773 -0.24142 0.000001000.00000 72 D26 -0.16937 -0.23873 0.000001000.00000 73 D27 0.00519 -0.05485 0.000001000.00000 74 D28 -0.16773 -0.24142 0.000001000.00000 75 D29 0.00682 -0.05754 0.000001000.00000 76 D30 0.05872 0.04396 0.000001000.00000 77 D31 0.05708 0.04665 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00606 0.08083 0.000001000.00000 80 D34 -0.00627 0.04643 0.000001000.00000 81 D35 -0.00606 -0.08083 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01233 -0.03440 0.000001000.00000 84 D38 0.00627 -0.04643 0.000001000.00000 85 D39 0.01233 0.03440 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05872 -0.04396 0.000001000.00000 88 D42 -0.05708 -0.04665 0.000001000.00000 RFO step: Lambda0=4.156662628D-02 Lambda=-6.42623961D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03855443 RMS(Int)= 0.00100767 Iteration 2 RMS(Cart)= 0.00142247 RMS(Int)= 0.00026107 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00026107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00125 0.00000 0.00203 0.00203 2.62745 R2 2.05137 0.00007 0.00000 0.00043 0.00043 2.05181 R3 2.05391 -0.00014 0.00000 -0.00057 -0.00057 2.05334 R4 2.62542 -0.00125 0.00000 0.00203 0.00203 2.62745 R5 2.06451 -0.00172 0.00000 -0.00054 -0.00054 2.06397 R6 4.38420 0.00224 0.00000 -0.09863 -0.09862 4.28557 R7 2.05137 0.00007 0.00000 0.00043 0.00043 2.05181 R8 2.05391 -0.00014 0.00000 -0.00057 -0.00057 2.05334 R9 2.62542 -0.00125 0.00000 0.00203 0.00203 2.62745 R10 2.05391 -0.00014 0.00000 -0.00057 -0.00057 2.05334 R11 2.05137 0.00007 0.00000 0.00043 0.00043 2.05181 R12 2.62542 -0.00125 0.00000 0.00203 0.00203 2.62745 R13 2.06451 -0.00172 0.00000 -0.00054 -0.00054 2.06397 R14 2.05137 0.00007 0.00000 0.00043 0.00043 2.05181 R15 2.05391 -0.00014 0.00000 -0.00057 -0.00057 2.05334 R16 4.38420 0.00224 0.00000 -0.09862 -0.09862 4.28557 A1 2.11476 -0.00062 0.00000 -0.00451 -0.00524 2.10952 A2 2.08679 -0.00006 0.00000 -0.00251 -0.00231 2.08448 A3 2.01852 0.00010 0.00000 -0.00474 -0.00473 2.01379 A4 2.12005 0.00318 0.00000 -0.00091 -0.00112 2.11893 A5 2.05317 -0.00171 0.00000 -0.00196 -0.00193 2.05124 A6 2.05317 -0.00171 0.00000 -0.00196 -0.00193 2.05124 A7 1.71848 0.00195 0.00000 0.03779 0.03730 1.75578 A8 2.11476 -0.00062 0.00000 -0.00451 -0.00524 2.10952 A9 2.08679 -0.00006 0.00000 -0.00251 -0.00231 2.08448 A10 1.70860 0.00212 0.00000 0.01787 0.01798 1.72658 A11 1.61429 -0.00268 0.00000 -0.02664 -0.02644 1.58785 A12 2.01852 0.00010 0.00000 -0.00474 -0.00473 2.01379 A13 1.71848 0.00195 0.00000 0.03779 0.03730 1.75578 A14 1.61429 -0.00268 0.00000 -0.02664 -0.02644 1.58785 A15 1.70860 0.00212 0.00000 0.01787 0.01798 1.72658 A16 2.08679 -0.00006 0.00000 -0.00251 -0.00231 2.08448 A17 2.11476 -0.00062 0.00000 -0.00451 -0.00524 2.10952 A18 2.01852 0.00010 0.00000 -0.00474 -0.00473 2.01379 A19 2.12005 0.00318 0.00000 -0.00091 -0.00112 2.11893 A20 2.05317 -0.00171 0.00000 -0.00196 -0.00193 2.05124 A21 2.05317 -0.00171 0.00000 -0.00196 -0.00193 2.05124 A22 2.11476 -0.00062 0.00000 -0.00451 -0.00524 2.10952 A23 2.08679 -0.00006 0.00000 -0.00251 -0.00231 2.08448 A24 2.01852 0.00010 0.00000 -0.00474 -0.00473 2.01379 A25 1.71848 0.00195 0.00000 0.03779 0.03730 1.75578 A26 1.70860 0.00212 0.00000 0.01787 0.01798 1.72658 A27 1.61429 -0.00268 0.00000 -0.02664 -0.02644 1.58785 A28 1.71848 0.00195 0.00000 0.03779 0.03730 1.75578 A29 1.70860 0.00212 0.00000 0.01787 0.01798 1.72658 A30 1.61429 -0.00268 0.00000 -0.02664 -0.02644 1.58785 D1 3.12793 -0.00105 0.00000 -0.02591 -0.02612 3.10181 D2 0.35046 0.00009 0.00000 -0.01058 -0.01069 0.33977 D3 -0.40404 -0.00273 0.00000 -0.06182 -0.06180 -0.46584 D4 3.10167 -0.00159 0.00000 -0.04649 -0.04637 3.05530 D5 -1.30209 0.00472 0.00000 0.07121 0.07131 -1.23079 D6 -3.12793 0.00105 0.00000 0.02591 0.02612 -3.10181 D7 0.40404 0.00273 0.00000 0.06182 0.06180 0.46584 D8 1.47538 0.00359 0.00000 0.05587 0.05588 1.53126 D9 -0.35046 -0.00009 0.00000 0.01058 0.01069 -0.33977 D10 -3.10167 0.00159 0.00000 0.04649 0.04637 -3.05530 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.10108 -0.00032 0.00000 -0.00263 -0.00300 2.09808 D13 -2.15181 -0.00044 0.00000 -0.01006 -0.01065 -2.16245 D14 2.15181 0.00044 0.00000 0.01006 0.01065 2.16245 D15 -2.03030 0.00012 0.00000 0.00742 0.00764 -2.02266 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.10108 0.00032 0.00000 0.00263 0.00300 -2.09808 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03030 -0.00012 0.00000 -0.00742 -0.00764 2.02266 D20 1.30209 -0.00472 0.00000 -0.07121 -0.07131 1.23079 D21 -1.47538 -0.00359 0.00000 -0.05587 -0.05588 -1.53126 D22 -0.40404 -0.00273 0.00000 -0.06182 -0.06180 -0.46584 D23 3.10167 -0.00159 0.00000 -0.04649 -0.04637 3.05530 D24 3.12793 -0.00105 0.00000 -0.02591 -0.02612 3.10181 D25 0.35046 0.00009 0.00000 -0.01058 -0.01069 0.33977 D26 -3.12793 0.00105 0.00000 0.02591 0.02612 -3.10181 D27 0.40404 0.00273 0.00000 0.06182 0.06180 0.46584 D28 -0.35046 -0.00009 0.00000 0.01058 0.01069 -0.33977 D29 -3.10167 0.00159 0.00000 0.04649 0.04637 -3.05530 D30 1.30209 -0.00472 0.00000 -0.07121 -0.07131 1.23079 D31 -1.47538 -0.00359 0.00000 -0.05587 -0.05588 -1.53126 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.15181 0.00044 0.00000 0.01006 0.01065 2.16245 D34 -2.10108 0.00032 0.00000 0.00263 0.00300 -2.09808 D35 -2.15181 -0.00044 0.00000 -0.01006 -0.01065 -2.16245 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.03030 -0.00012 0.00000 -0.00742 -0.00764 2.02266 D38 2.10108 -0.00032 0.00000 -0.00263 -0.00300 2.09808 D39 -2.03030 0.00012 0.00000 0.00742 0.00764 -2.02266 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.30209 0.00472 0.00000 0.07121 0.07131 -1.23079 D42 1.47538 0.00359 0.00000 0.05587 0.05588 1.53126 Item Value Threshold Converged? Maximum Force 0.004720 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.150912 0.001800 NO RMS Displacement 0.038415 0.001200 NO Predicted change in Energy=-2.857914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232719 -2.017121 -0.155680 2 6 0 -1.137633 -0.831196 -0.875200 3 6 0 -0.473970 0.277055 -0.360907 4 6 0 -1.910265 0.898890 1.280258 5 6 0 -2.897865 -0.069115 1.136109 6 6 0 -2.669013 -1.395286 1.485485 7 1 0 -3.434030 -2.150946 1.335074 8 1 0 -1.928884 -1.626848 2.246563 9 1 0 -3.704923 0.134541 0.428936 10 1 0 -1.137658 0.765527 2.032552 11 1 0 -2.086144 1.924565 0.970496 12 1 0 -0.436463 1.210346 -0.914493 13 1 0 0.322105 0.133532 0.364570 14 1 0 -1.874748 -0.657822 -1.662293 15 1 0 -1.784349 -2.865165 -0.549915 16 1 0 -0.469121 -2.258844 0.578581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390384 0.000000 3 C 2.425090 1.390384 0.000000 4 C 3.320257 2.869871 2.267828 0.000000 5 C 2.869871 2.779307 2.869871 1.390384 0.000000 6 C 2.267828 2.869871 3.320257 2.425090 1.390384 7 H 2.661959 3.449709 4.187302 3.409746 2.158953 8 H 2.531350 3.317310 3.541261 2.704338 2.144427 9 H 3.329147 3.037169 3.329147 2.128327 1.092205 10 H 3.541261 3.317310 2.531350 1.086578 2.144427 11 H 4.187302 3.449709 2.661959 1.085769 2.158953 12 H 3.409746 2.158953 1.085769 2.661959 3.449709 13 H 2.704338 2.144427 1.086578 2.531350 3.317310 14 H 2.128327 1.092205 2.128327 3.329147 3.037169 15 H 1.085769 2.158953 3.409746 4.187302 3.449709 16 H 1.086578 2.144427 2.704338 3.541261 3.317310 6 7 8 9 10 6 C 0.000000 7 H 1.085769 0.000000 8 H 1.086578 1.836016 0.000000 9 H 2.128327 2.473443 3.092018 0.000000 10 H 2.704338 3.776985 2.528893 3.092018 0.000000 11 H 3.409746 4.308074 3.776985 2.473443 1.836016 12 H 4.187302 5.034307 4.502140 3.693912 3.061798 13 H 3.541261 4.502140 3.421665 4.027542 2.304884 14 H 3.329147 3.693912 4.027542 2.889743 4.027542 15 H 2.661959 2.604753 3.061798 3.693912 4.502140 16 H 2.531350 3.061798 2.304884 4.027542 3.421665 11 12 13 14 15 11 H 0.000000 12 H 2.604753 0.000000 13 H 3.061798 1.836016 0.000000 14 H 3.693912 2.473443 3.092018 0.000000 15 H 5.034307 4.308074 3.776985 2.473443 0.000000 16 H 4.502140 3.776985 2.528893 3.092018 1.836016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.212545 1.133914 0.189635 2 6 0 0.000000 1.389654 -0.440840 3 6 0 -1.212545 1.133914 0.189635 4 6 0 -1.212545 -1.133914 0.189635 5 6 0 0.000000 -1.389654 -0.440840 6 6 0 1.212545 -1.133914 0.189635 7 1 0 2.154037 -1.302377 -0.324280 8 1 0 1.264446 -1.152442 1.274815 9 1 0 0.000000 -1.444872 -1.531648 10 1 0 -1.264446 -1.152442 1.274815 11 1 0 -2.154037 -1.302377 -0.324280 12 1 0 -2.154037 1.302377 -0.324280 13 1 0 -1.264446 1.152442 1.274815 14 1 0 0.000000 1.444872 -1.531648 15 1 0 2.154037 1.302377 -0.324280 16 1 0 1.264446 1.152442 1.274815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4405261 3.5452390 2.2952312 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 225.1615014249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (B1) (B2) (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) = -234.540836245 A.U. after 13 cycles Convg = 0.6605D-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 -0.004602487 0.001419443 0.000678311 2 6 0.005368509 -0.001672289 0.001153957 3 6 -0.004505755 0.001711926 0.000652147 4 6 0.000301255 -0.000369239 -0.004840529 5 6 0.001538715 -0.000014203 0.005530028 6 6 0.000204523 -0.000661722 -0.004814364 7 1 -0.000643261 0.000291287 0.000699365 8 1 -0.001134736 0.000196648 0.001085484 9 1 -0.001249744 0.000733233 0.003576158 10 1 -0.000971504 0.000690201 0.001041333 11 1 -0.000652721 0.000262684 0.000701924 12 1 0.000605566 -0.000282083 -0.000735843 13 1 0.001002123 -0.000164269 -0.001213810 14 1 0.003285599 -0.001230315 -0.001606100 15 1 0.000615025 -0.000253480 -0.000738401 16 1 0.000838891 -0.000657822 -0.001169659 ------------------------------------------------------------------- Cartesian Forces: Max 0.005530028 RMS 0.002062944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002789768 RMS 0.001237520 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 --- 0.04091 0.01264 0.01500 0.02000 0.02671 Eigenvalues --- 0.03956 0.00579 0.05117 0.05431 0.06058 Eigenvalues --- 0.06261 0.06291 0.06662 0.06721 0.06970 Eigenvalues --- 0.07966 0.08114 0.08127 0.08185 0.08649 Eigenvalues --- 0.09351 0.09413 0.14467 0.14905 0.14913 Eigenvalues --- 0.15170 0.18801 0.31582 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38725 0.39196 0.40599 Eigenvalues --- 0.42364 0.487621000.000001000.000001000.00000 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 0.00043 0.00000 0.00000 -0.00043 0.00000 R6 R7 R8 R9 R10 1 0.39040 0.00000 0.00000 -0.00043 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00043 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.39040 0.03943 -0.05619 -0.04352 0.00000 A5 A6 A7 A8 A9 1 0.01409 -0.01409 -0.07555 -0.03943 0.05619 A10 A11 A12 A13 A14 1 -0.10976 0.04987 0.04352 -0.07555 0.04987 A15 A16 A17 A18 A19 1 -0.10976 0.05619 -0.03943 0.04352 0.00000 A20 A21 A22 A23 A24 1 -0.01409 0.01409 0.03943 -0.05619 -0.04352 A25 A26 A27 A28 A29 1 0.07555 0.10976 -0.04987 0.07555 0.10976 A30 D1 D2 D3 D4 1 -0.04987 0.24116 0.24409 0.06853 0.07146 D5 D6 D7 D8 D9 1 0.03997 0.24116 0.06853 0.04289 0.24409 D10 D11 D12 D13 D14 1 0.07146 0.00000 0.05919 0.10211 -0.10211 D15 D16 D17 D18 D19 1 -0.04292 0.00000 -0.05919 0.00000 0.04292 D20 D21 D22 D23 D24 1 -0.03997 -0.04289 -0.06853 -0.07146 -0.24116 D25 D26 D27 D28 D29 1 -0.24409 -0.24116 -0.06853 -0.24409 -0.07146 D30 D31 D32 D33 D34 1 0.03997 0.04289 0.00000 0.10211 0.05919 D35 D36 D37 D38 D39 1 -0.10211 0.00000 -0.04292 -0.05919 0.04292 D40 D41 D42 1 0.00000 -0.03997 -0.04289 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8487 Tangent TS vect // Eig F Eigenval 1 R1 0.05358 0.00043 0.00000 0.04091 2 R2 0.00410 0.00000 -0.00666 0.01264 3 R3 0.00303 0.00000 0.00000 0.01500 4 R4 -0.05358 -0.00043 0.00000 0.02000 5 R5 0.00000 0.00000 0.00168 0.02671 6 R6 0.58139 0.39040 0.00000 0.03956 7 R7 -0.00410 0.00000 0.00000 0.00579 8 R8 -0.00303 0.00000 0.00000 0.05117 9 R9 -0.05358 -0.00043 0.00000 0.05431 10 R10 -0.00303 0.00000 0.00000 0.06058 11 R11 -0.00410 0.00000 0.00000 0.06261 12 R12 0.05358 0.00043 -0.00019 0.06291 13 R13 0.00000 0.00000 0.00000 0.06662 14 R14 0.00410 0.00000 0.00000 0.06721 15 R15 0.00303 0.00000 -0.00035 0.06970 16 R16 -0.58139 -0.39040 0.00000 0.07966 17 A1 -0.03632 0.03943 0.00000 0.08114 18 A2 -0.00932 -0.05619 -0.00004 0.08127 19 A3 -0.01750 -0.04352 0.00000 0.08185 20 A4 0.00000 0.00000 0.00000 0.08649 21 A5 -0.00760 0.01409 0.00000 0.09351 22 A6 0.00760 -0.01409 0.00119 0.09413 23 A7 -0.10874 -0.07555 -0.00267 0.14467 24 A8 0.03632 -0.03943 0.00000 0.14905 25 A9 0.00932 0.05619 0.00000 0.14913 26 A10 -0.04089 -0.10976 0.00000 0.15170 27 A11 -0.00090 0.04987 0.00000 0.18801 28 A12 0.01750 0.04352 0.00367 0.31582 29 A13 -0.10874 -0.07555 0.00000 0.34436 30 A14 -0.00090 0.04987 0.00000 0.34436 31 A15 -0.04089 -0.10976 0.00000 0.34436 32 A16 0.00932 0.05619 0.00000 0.34438 33 A17 0.03632 -0.03943 0.00022 0.34442 34 A18 0.01750 0.04352 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00760 -0.01409 0.00000 0.34443 37 A21 -0.00760 0.01409 0.00000 0.34596 38 A22 -0.03632 0.03943 0.00000 0.38725 39 A23 -0.00932 -0.05619 -0.00444 0.39196 40 A24 -0.01750 -0.04352 0.00000 0.40599 41 A25 0.10874 0.07555 0.00000 0.42364 42 A26 0.04089 0.10976 -0.00676 0.48762 43 A27 0.00090 -0.04987 0.000001000.00000 44 A28 0.10874 0.07555 0.000001000.00000 45 A29 0.04089 0.10976 0.000001000.00000 46 A30 0.00090 -0.04987 0.000001000.00000 47 D1 0.16814 0.24116 0.000001000.00000 48 D2 0.16656 0.24409 0.000001000.00000 49 D3 -0.00553 0.06853 0.000001000.00000 50 D4 -0.00711 0.07146 0.000001000.00000 51 D5 0.05752 0.03997 0.000001000.00000 52 D6 0.16814 0.24116 0.000001000.00000 53 D7 -0.00553 0.06853 0.000001000.00000 54 D8 0.05594 0.04289 0.000001000.00000 55 D9 0.16656 0.24409 0.000001000.00000 56 D10 -0.00711 0.07146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00464 0.05919 0.000001000.00000 59 D13 0.00910 0.10211 0.000001000.00000 60 D14 -0.00910 -0.10211 0.000001000.00000 61 D15 -0.01374 -0.04292 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00464 -0.05919 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01374 0.04292 0.000001000.00000 66 D20 -0.05752 -0.03997 0.000001000.00000 67 D21 -0.05594 -0.04289 0.000001000.00000 68 D22 0.00553 -0.06853 0.000001000.00000 69 D23 0.00711 -0.07146 0.000001000.00000 70 D24 -0.16814 -0.24116 0.000001000.00000 71 D25 -0.16656 -0.24409 0.000001000.00000 72 D26 -0.16814 -0.24116 0.000001000.00000 73 D27 0.00553 -0.06853 0.000001000.00000 74 D28 -0.16656 -0.24409 0.000001000.00000 75 D29 0.00711 -0.07146 0.000001000.00000 76 D30 0.05752 0.03997 0.000001000.00000 77 D31 0.05594 0.04289 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00910 0.10211 0.000001000.00000 80 D34 -0.00464 0.05919 0.000001000.00000 81 D35 -0.00910 -0.10211 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01374 -0.04292 0.000001000.00000 84 D38 0.00464 -0.05919 0.000001000.00000 85 D39 0.01374 0.04292 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05752 -0.03997 0.000001000.00000 88 D42 -0.05594 -0.04289 0.000001000.00000 RFO step: Lambda0=4.090737279D-02 Lambda=-3.15396136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03228206 RMS(Int)= 0.00087360 Iteration 2 RMS(Cart)= 0.00114143 RMS(Int)= 0.00029006 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00029006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62745 -0.00048 0.00000 0.00318 0.00318 2.63063 R2 2.05181 0.00015 0.00000 0.00090 0.00090 2.05271 R3 2.05334 -0.00005 0.00000 -0.00035 -0.00035 2.05299 R4 2.62745 -0.00048 0.00000 0.00318 0.00318 2.63063 R5 2.06397 -0.00126 0.00000 -0.00033 -0.00033 2.06364 R6 4.28557 0.00206 0.00000 -0.09105 -0.09106 4.19452 R7 2.05181 0.00015 0.00000 0.00090 0.00090 2.05271 R8 2.05334 -0.00005 0.00000 -0.00035 -0.00035 2.05299 R9 2.62745 -0.00048 0.00000 0.00318 0.00318 2.63063 R10 2.05334 -0.00005 0.00000 -0.00035 -0.00035 2.05299 R11 2.05181 0.00015 0.00000 0.00090 0.00090 2.05271 R12 2.62745 -0.00048 0.00000 0.00318 0.00318 2.63063 R13 2.06397 -0.00126 0.00000 -0.00033 -0.00033 2.06364 R14 2.05181 0.00015 0.00000 0.00090 0.00090 2.05271 R15 2.05334 -0.00005 0.00000 -0.00035 -0.00035 2.05299 R16 4.28557 0.00206 0.00000 -0.09106 -0.09106 4.19452 A1 2.10952 -0.00051 0.00000 -0.00700 -0.00787 2.10165 A2 2.08448 -0.00017 0.00000 -0.00524 -0.00541 2.07907 A3 2.01379 -0.00002 0.00000 -0.00768 -0.00790 2.00589 A4 2.11893 0.00256 0.00000 0.00125 0.00101 2.11994 A5 2.05124 -0.00131 0.00000 -0.00199 -0.00191 2.04933 A6 2.05124 -0.00131 0.00000 -0.00199 -0.00191 2.04933 A7 1.75578 0.00088 0.00000 0.03248 0.03195 1.78774 A8 2.10952 -0.00051 0.00000 -0.00700 -0.00787 2.10165 A9 2.08448 -0.00017 0.00000 -0.00524 -0.00541 2.07907 A10 1.72658 0.00177 0.00000 0.02386 0.02406 1.75064 A11 1.58785 -0.00099 0.00000 -0.00963 -0.00938 1.57846 A12 2.01379 -0.00002 0.00000 -0.00768 -0.00790 2.00589 A13 1.75578 0.00088 0.00000 0.03248 0.03195 1.78774 A14 1.58785 -0.00099 0.00000 -0.00963 -0.00938 1.57846 A15 1.72658 0.00177 0.00000 0.02386 0.02406 1.75064 A16 2.08448 -0.00017 0.00000 -0.00524 -0.00541 2.07907 A17 2.10952 -0.00051 0.00000 -0.00700 -0.00787 2.10165 A18 2.01379 -0.00002 0.00000 -0.00768 -0.00790 2.00589 A19 2.11893 0.00256 0.00000 0.00125 0.00101 2.11994 A20 2.05124 -0.00131 0.00000 -0.00199 -0.00191 2.04933 A21 2.05124 -0.00131 0.00000 -0.00199 -0.00191 2.04933 A22 2.10952 -0.00051 0.00000 -0.00700 -0.00787 2.10165 A23 2.08448 -0.00017 0.00000 -0.00524 -0.00541 2.07907 A24 2.01379 -0.00002 0.00000 -0.00768 -0.00790 2.00589 A25 1.75578 0.00088 0.00000 0.03248 0.03195 1.78774 A26 1.72658 0.00177 0.00000 0.02386 0.02406 1.75064 A27 1.58785 -0.00099 0.00000 -0.00963 -0.00938 1.57846 A28 1.75578 0.00088 0.00000 0.03248 0.03195 1.78774 A29 1.72658 0.00177 0.00000 0.02386 0.02406 1.75064 A30 1.58785 -0.00099 0.00000 -0.00963 -0.00938 1.57846 D1 3.10181 -0.00021 0.00000 -0.01528 -0.01558 3.08623 D2 0.33977 0.00029 0.00000 -0.00675 -0.00694 0.33282 D3 -0.46584 -0.00210 0.00000 -0.07060 -0.07051 -0.53635 D4 3.05530 -0.00160 0.00000 -0.06208 -0.06188 2.99342 D5 -1.23079 0.00279 0.00000 0.06406 0.06418 -1.16661 D6 -3.10181 0.00021 0.00000 0.01528 0.01558 -3.08623 D7 0.46584 0.00210 0.00000 0.07061 0.07051 0.53635 D8 1.53126 0.00229 0.00000 0.05554 0.05554 1.58680 D9 -0.33977 -0.00029 0.00000 0.00675 0.00694 -0.33282 D10 -3.05530 0.00160 0.00000 0.06208 0.06188 -2.99342 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09808 -0.00029 0.00000 -0.00338 -0.00362 2.09446 D13 -2.16245 -0.00032 0.00000 -0.01068 -0.01120 -2.17365 D14 2.16245 0.00032 0.00000 0.01068 0.01120 2.17365 D15 -2.02266 0.00004 0.00000 0.00730 0.00758 -2.01508 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09808 0.00029 0.00000 0.00338 0.00362 -2.09446 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02266 -0.00004 0.00000 -0.00730 -0.00758 2.01508 D20 1.23079 -0.00279 0.00000 -0.06406 -0.06418 1.16661 D21 -1.53126 -0.00229 0.00000 -0.05554 -0.05554 -1.58680 D22 -0.46584 -0.00210 0.00000 -0.07061 -0.07051 -0.53635 D23 3.05530 -0.00160 0.00000 -0.06208 -0.06188 2.99342 D24 3.10181 -0.00021 0.00000 -0.01528 -0.01558 3.08623 D25 0.33977 0.00029 0.00000 -0.00675 -0.00694 0.33282 D26 -3.10181 0.00021 0.00000 0.01528 0.01558 -3.08623 D27 0.46584 0.00210 0.00000 0.07060 0.07051 0.53635 D28 -0.33977 -0.00029 0.00000 0.00675 0.00694 -0.33282 D29 -3.05530 0.00160 0.00000 0.06208 0.06188 -2.99342 D30 1.23079 -0.00279 0.00000 -0.06406 -0.06418 1.16661 D31 -1.53126 -0.00229 0.00000 -0.05554 -0.05554 -1.58680 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16245 0.00032 0.00000 0.01068 0.01120 2.17365 D34 -2.09808 0.00029 0.00000 0.00338 0.00362 -2.09446 D35 -2.16245 -0.00032 0.00000 -0.01068 -0.01120 -2.17365 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.02266 -0.00004 0.00000 -0.00730 -0.00758 2.01508 D38 2.09808 -0.00029 0.00000 -0.00338 -0.00362 2.09446 D39 -2.02266 0.00004 0.00000 0.00730 0.00758 -2.01508 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.23079 0.00279 0.00000 0.06406 0.06418 -1.16661 D42 1.53126 0.00229 0.00000 0.05554 0.05554 1.58680 Item Value Threshold Converged? Maximum Force 0.002790 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.145898 0.001800 NO RMS Displacement 0.032168 0.001200 NO Predicted change in Energy=-1.578128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252365 -2.011296 -0.141789 2 6 0 -1.115180 -0.839046 -0.879935 3 6 0 -0.492483 0.286309 -0.347323 4 6 0 -1.898260 0.894931 1.258972 5 6 0 -2.900491 -0.066107 1.160030 6 6 0 -2.658143 -1.402674 1.464506 7 1 0 -3.438186 -2.146985 1.332359 8 1 0 -1.915265 -1.646839 2.218674 9 1 0 -3.746640 0.155245 0.506142 10 1 0 -1.116348 0.768790 2.002583 11 1 0 -2.091974 1.923462 0.968234 12 1 0 -0.440073 1.208282 -0.919292 13 1 0 0.299982 0.155599 0.384229 14 1 0 -1.805036 -0.685361 -1.712409 15 1 0 -1.786285 -2.862165 -0.555167 16 1 0 -0.498935 -2.260030 0.600321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392067 0.000000 3 C 2.428715 1.392067 0.000000 4 C 3.290208 2.862659 2.219643 0.000000 5 C 2.862659 2.818905 2.862659 1.392067 0.000000 6 C 2.219643 2.862659 3.290208 2.428715 1.392067 7 H 2.639949 3.464290 4.173657 3.410280 2.156123 8 H 2.478720 3.300613 3.513646 2.716967 2.142455 9 H 3.366767 3.135985 3.366767 2.128473 1.092032 10 H 3.513646 3.300613 2.478720 1.086395 2.142455 11 H 4.173657 3.464290 2.639949 1.086246 2.156123 12 H 3.410280 2.156123 1.086246 2.639949 3.464290 13 H 2.716967 2.142455 1.086395 2.478720 3.300613 14 H 2.128473 1.092032 2.128473 3.366767 3.135985 15 H 1.086246 2.156123 3.410280 4.173657 3.464290 16 H 1.086395 2.142455 2.716967 3.513646 3.300613 6 7 8 9 10 6 C 0.000000 7 H 1.086246 0.000000 8 H 1.086395 1.831663 0.000000 9 H 2.128473 2.465368 3.087751 0.000000 10 H 2.716967 3.787067 2.553473 3.087751 0.000000 11 H 3.410280 4.302721 3.787067 2.465368 1.831663 12 H 4.173657 5.031543 4.491629 3.751551 3.031147 13 H 3.513646 4.491629 3.394302 4.048458 2.236305 14 H 3.366767 3.751551 4.048458 3.065683 4.048458 15 H 2.639949 2.608259 3.031147 3.751551 4.491629 16 H 2.478720 3.031147 2.236305 4.048458 3.394302 11 12 13 14 15 11 H 0.000000 12 H 2.608259 0.000000 13 H 3.031147 1.831663 0.000000 14 H 3.751551 2.465368 3.087751 0.000000 15 H 5.031543 4.302721 3.787067 2.465368 0.000000 16 H 4.491629 3.787067 2.553473 3.087751 1.831663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.214357 1.109822 0.183539 2 6 0 0.000000 1.409453 -0.427532 3 6 0 -1.214357 1.109822 0.183539 4 6 0 -1.214357 -1.109822 0.183539 5 6 0 0.000000 -1.409453 -0.427532 6 6 0 1.214357 -1.109822 0.183539 7 1 0 2.151361 -1.304129 -0.330463 8 1 0 1.276736 -1.118153 1.268110 9 1 0 0.000000 -1.532842 -1.512571 10 1 0 -1.276736 -1.118153 1.268110 11 1 0 -2.151361 -1.304129 -0.330463 12 1 0 -2.151361 1.304129 -0.330463 13 1 0 -1.276736 1.118153 1.268110 14 1 0 0.000000 1.532842 -1.512571 15 1 0 2.151361 1.304129 -0.330463 16 1 0 1.276736 1.118153 1.268110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4508991 3.5851750 2.3029875 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 225.5832841590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.542464854 A.U. after 11 cycles Convg = 0.5763D-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 -0.002558285 0.000615646 0.000026726 2 6 0.002505087 -0.000749580 0.000882257 3 6 -0.002420450 0.001032408 -0.000010556 4 6 -0.000129804 0.000040687 -0.002627937 5 6 0.001043823 -0.000116935 0.002551954 6 6 -0.000267639 -0.000376075 -0.002590655 7 1 -0.000565248 0.000231265 0.000636039 8 1 -0.000863366 0.000146606 0.001050581 9 1 -0.000380788 0.000316295 0.002127955 10 1 -0.000725488 0.000563498 0.001013288 11 1 -0.000557804 0.000253775 0.000634026 12 1 0.000559004 -0.000229741 -0.000642082 13 1 0.000981066 -0.000175344 -0.000936686 14 1 0.001985145 -0.000708021 -0.000575450 15 1 0.000551560 -0.000252250 -0.000640068 16 1 0.000843187 -0.000592236 -0.000899393 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627937 RMS 0.001146269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001931296 RMS 0.000752982 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 --- 0.04020 0.01197 0.01438 0.01999 0.02666 Eigenvalues --- 0.04013 0.00577 0.05162 0.05387 0.06249 Eigenvalues --- 0.06279 0.06348 0.06541 0.06660 0.06920 Eigenvalues --- 0.07876 0.08163 0.08168 0.08271 0.08684 Eigenvalues --- 0.09532 0.09653 0.14570 0.14865 0.14884 Eigenvalues --- 0.15640 0.19068 0.31448 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38727 0.39099 0.40641 Eigenvalues --- 0.42271 0.486061000.000001000.000001000.00000 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 0.00032 0.00000 0.00000 -0.00032 0.00000 R6 R7 R8 R9 R10 1 0.35414 0.00000 0.00000 -0.00032 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00032 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.35414 0.04892 -0.06387 -0.04659 0.00000 A5 A6 A7 A8 A9 1 0.01432 -0.01432 -0.06890 -0.04892 0.06387 A10 A11 A12 A13 A14 1 -0.10893 0.06022 0.04659 -0.06890 0.06022 A15 A16 A17 A18 A19 1 -0.10893 0.06387 -0.04892 0.04659 0.00000 A20 A21 A22 A23 A24 1 -0.01432 0.01432 0.04892 -0.06387 -0.04659 A25 A26 A27 A28 A29 1 0.06890 0.10893 -0.06022 0.06890 0.10893 A30 D1 D2 D3 D4 1 -0.06022 0.24140 0.24444 0.08491 0.08794 D5 D6 D7 D8 D9 1 0.03550 0.24140 0.08491 0.03854 0.24444 D10 D11 D12 D13 D14 1 0.08794 0.00000 0.07219 0.12175 -0.12175 D15 D16 D17 D18 D19 1 -0.04956 0.00000 -0.07219 0.00000 0.04956 D20 D21 D22 D23 D24 1 -0.03550 -0.03854 -0.08491 -0.08794 -0.24140 D25 D26 D27 D28 D29 1 -0.24444 -0.24140 -0.08491 -0.24444 -0.08794 D30 D31 D32 D33 D34 1 0.03550 0.03854 0.00000 0.12175 0.07219 D35 D36 D37 D38 D39 1 -0.12175 0.00000 -0.04956 -0.07219 0.04956 D40 D41 D42 1 0.00000 -0.03550 -0.03854 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8008 Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00032 0.00000 0.04020 2 R2 0.00410 0.00000 -0.00336 0.01197 3 R3 0.00303 0.00000 0.00000 0.01438 4 R4 -0.05329 -0.00032 0.00000 0.01999 5 R5 0.00000 0.00000 0.00067 0.02666 6 R6 0.58256 0.35414 0.00000 0.04013 7 R7 -0.00410 0.00000 0.00000 0.00577 8 R8 -0.00303 0.00000 0.00000 0.05162 9 R9 -0.05329 -0.00032 0.00000 0.05387 10 R10 -0.00303 0.00000 0.00090 0.06249 11 R11 -0.00410 0.00000 0.00000 0.06279 12 R12 0.05329 0.00032 0.00000 0.06348 13 R13 0.00000 0.00000 0.00000 0.06541 14 R14 0.00410 0.00000 0.00000 0.06660 15 R15 0.00303 0.00000 0.00059 0.06920 16 R16 -0.58256 -0.35414 0.00000 0.07876 17 A1 -0.04136 0.04892 -0.00052 0.08163 18 A2 -0.01130 -0.06387 0.00000 0.08168 19 A3 -0.01901 -0.04659 0.00000 0.08271 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00693 0.01432 0.00082 0.09532 22 A6 0.00693 -0.01432 0.00000 0.09653 23 A7 -0.10892 -0.06890 -0.00127 0.14570 24 A8 0.04136 -0.04892 0.00000 0.14865 25 A9 0.01130 0.06387 0.00000 0.14884 26 A10 -0.04195 -0.10893 0.00000 0.15640 27 A11 -0.00065 0.06022 0.00000 0.19068 28 A12 0.01901 0.04659 0.00255 0.31448 29 A13 -0.10892 -0.06890 0.00000 0.34436 30 A14 -0.00065 0.06022 0.00000 0.34436 31 A15 -0.04195 -0.10893 0.00000 0.34436 32 A16 0.01130 0.06387 0.00029 0.34438 33 A17 0.04136 -0.04892 0.00013 0.34442 34 A18 0.01901 0.04659 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00693 -0.01432 0.00000 0.34443 37 A21 -0.00693 0.01432 0.00000 0.34596 38 A22 -0.04136 0.04892 0.00000 0.38727 39 A23 -0.01130 -0.06387 -0.00337 0.39099 40 A24 -0.01901 -0.04659 0.00000 0.40641 41 A25 0.10892 0.06890 0.00000 0.42271 42 A26 0.04195 0.10893 -0.00406 0.48606 43 A27 0.00065 -0.06022 0.000001000.00000 44 A28 0.10892 0.06890 0.000001000.00000 45 A29 0.04195 0.10893 0.000001000.00000 46 A30 0.00065 -0.06022 0.000001000.00000 47 D1 0.16651 0.24140 0.000001000.00000 48 D2 0.16504 0.24444 0.000001000.00000 49 D3 -0.00570 0.08491 0.000001000.00000 50 D4 -0.00717 0.08794 0.000001000.00000 51 D5 0.05612 0.03550 0.000001000.00000 52 D6 0.16651 0.24140 0.000001000.00000 53 D7 -0.00570 0.08491 0.000001000.00000 54 D8 0.05465 0.03854 0.000001000.00000 55 D9 0.16504 0.24444 0.000001000.00000 56 D10 -0.00717 0.08794 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00332 0.07219 0.000001000.00000 59 D13 0.01197 0.12175 0.000001000.00000 60 D14 -0.01197 -0.12175 0.000001000.00000 61 D15 -0.01529 -0.04956 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00332 -0.07219 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01529 0.04956 0.000001000.00000 66 D20 -0.05612 -0.03550 0.000001000.00000 67 D21 -0.05465 -0.03854 0.000001000.00000 68 D22 0.00570 -0.08491 0.000001000.00000 69 D23 0.00717 -0.08794 0.000001000.00000 70 D24 -0.16651 -0.24140 0.000001000.00000 71 D25 -0.16504 -0.24444 0.000001000.00000 72 D26 -0.16651 -0.24140 0.000001000.00000 73 D27 0.00570 -0.08491 0.000001000.00000 74 D28 -0.16504 -0.24444 0.000001000.00000 75 D29 0.00717 -0.08794 0.000001000.00000 76 D30 0.05612 0.03550 0.000001000.00000 77 D31 0.05465 0.03854 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01197 0.12175 0.000001000.00000 80 D34 -0.00332 0.07219 0.000001000.00000 81 D35 -0.01197 -0.12175 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01529 -0.04956 0.000001000.00000 84 D38 0.00332 -0.07219 0.000001000.00000 85 D39 0.01529 0.04956 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05612 -0.03550 0.000001000.00000 88 D42 -0.05465 -0.03854 0.000001000.00000 RFO step: Lambda0=4.019591573D-02 Lambda=-1.00875995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02384775 RMS(Int)= 0.00057125 Iteration 2 RMS(Cart)= 0.00068237 RMS(Int)= 0.00025385 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63063 -0.00008 0.00000 0.00367 0.00367 2.63429 R2 2.05271 0.00017 0.00000 0.00124 0.00124 2.05394 R3 2.05299 0.00011 0.00000 0.00047 0.00047 2.05346 R4 2.63063 -0.00008 0.00000 0.00367 0.00367 2.63429 R5 2.06364 -0.00092 0.00000 -0.00068 -0.00068 2.06296 R6 4.19452 0.00193 0.00000 -0.06743 -0.06744 4.12708 R7 2.05271 0.00017 0.00000 0.00124 0.00124 2.05394 R8 2.05299 0.00011 0.00000 0.00047 0.00047 2.05346 R9 2.63063 -0.00008 0.00000 0.00367 0.00367 2.63429 R10 2.05299 0.00011 0.00000 0.00047 0.00047 2.05346 R11 2.05271 0.00017 0.00000 0.00124 0.00124 2.05394 R12 2.63063 -0.00008 0.00000 0.00367 0.00367 2.63429 R13 2.06364 -0.00092 0.00000 -0.00068 -0.00068 2.06296 R14 2.05271 0.00017 0.00000 0.00124 0.00124 2.05394 R15 2.05299 0.00011 0.00000 0.00047 0.00047 2.05346 R16 4.19452 0.00193 0.00000 -0.06744 -0.06744 4.12708 A1 2.10165 -0.00037 0.00000 -0.00945 -0.01015 2.09150 A2 2.07907 -0.00016 0.00000 -0.00618 -0.00657 2.07249 A3 2.00589 -0.00008 0.00000 -0.00928 -0.00974 1.99615 A4 2.11994 0.00184 0.00000 0.00297 0.00277 2.12271 A5 2.04933 -0.00091 0.00000 -0.00196 -0.00188 2.04745 A6 2.04933 -0.00091 0.00000 -0.00196 -0.00188 2.04745 A7 1.78774 0.00017 0.00000 0.02334 0.02297 1.81071 A8 2.10165 -0.00037 0.00000 -0.00945 -0.01015 2.09150 A9 2.07907 -0.00016 0.00000 -0.00618 -0.00657 2.07249 A10 1.75064 0.00117 0.00000 0.02386 0.02408 1.77473 A11 1.57846 -0.00002 0.00000 0.00571 0.00589 1.58435 A12 2.00589 -0.00008 0.00000 -0.00928 -0.00974 1.99615 A13 1.78774 0.00017 0.00000 0.02334 0.02297 1.81071 A14 1.57846 -0.00002 0.00000 0.00571 0.00589 1.58435 A15 1.75064 0.00117 0.00000 0.02386 0.02408 1.77473 A16 2.07907 -0.00016 0.00000 -0.00618 -0.00657 2.07249 A17 2.10165 -0.00037 0.00000 -0.00945 -0.01015 2.09150 A18 2.00589 -0.00008 0.00000 -0.00928 -0.00974 1.99615 A19 2.11994 0.00184 0.00000 0.00297 0.00277 2.12271 A20 2.04933 -0.00091 0.00000 -0.00196 -0.00188 2.04745 A21 2.04933 -0.00091 0.00000 -0.00196 -0.00188 2.04745 A22 2.10165 -0.00037 0.00000 -0.00945 -0.01015 2.09150 A23 2.07907 -0.00016 0.00000 -0.00618 -0.00657 2.07249 A24 2.00589 -0.00008 0.00000 -0.00928 -0.00974 1.99615 A25 1.78774 0.00017 0.00000 0.02334 0.02297 1.81071 A26 1.75064 0.00117 0.00000 0.02386 0.02408 1.77473 A27 1.57846 -0.00002 0.00000 0.00571 0.00589 1.58435 A28 1.78774 0.00017 0.00000 0.02334 0.02297 1.81071 A29 1.75064 0.00117 0.00000 0.02386 0.02408 1.77473 A30 1.57846 -0.00002 0.00000 0.00571 0.00589 1.58435 D1 3.08623 0.00014 0.00000 -0.00712 -0.00742 3.07881 D2 0.33282 0.00028 0.00000 -0.00393 -0.00414 0.32868 D3 -0.53635 -0.00130 0.00000 -0.06771 -0.06758 -0.60393 D4 2.99342 -0.00116 0.00000 -0.06452 -0.06430 2.92913 D5 -1.16661 0.00127 0.00000 0.04899 0.04907 -1.11753 D6 -3.08623 -0.00014 0.00000 0.00712 0.00742 -3.07881 D7 0.53635 0.00130 0.00000 0.06771 0.06758 0.60393 D8 1.58680 0.00113 0.00000 0.04580 0.04579 1.63260 D9 -0.33282 -0.00028 0.00000 0.00393 0.00414 -0.32868 D10 -2.99342 0.00116 0.00000 0.06452 0.06430 -2.92913 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09446 -0.00015 0.00000 -0.00173 -0.00184 2.09261 D13 -2.17365 -0.00012 0.00000 -0.00776 -0.00803 -2.18167 D14 2.17365 0.00012 0.00000 0.00776 0.00803 2.18167 D15 -2.01508 -0.00003 0.00000 0.00603 0.00619 -2.00890 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09446 0.00015 0.00000 0.00173 0.00184 -2.09261 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01508 0.00003 0.00000 -0.00603 -0.00619 2.00890 D20 1.16661 -0.00127 0.00000 -0.04899 -0.04907 1.11753 D21 -1.58680 -0.00113 0.00000 -0.04580 -0.04579 -1.63260 D22 -0.53635 -0.00130 0.00000 -0.06771 -0.06758 -0.60393 D23 2.99342 -0.00116 0.00000 -0.06452 -0.06430 2.92913 D24 3.08623 0.00014 0.00000 -0.00712 -0.00742 3.07881 D25 0.33282 0.00028 0.00000 -0.00393 -0.00414 0.32868 D26 -3.08623 -0.00014 0.00000 0.00712 0.00742 -3.07881 D27 0.53635 0.00130 0.00000 0.06771 0.06758 0.60393 D28 -0.33282 -0.00028 0.00000 0.00393 0.00414 -0.32868 D29 -2.99342 0.00116 0.00000 0.06452 0.06430 -2.92913 D30 1.16661 -0.00127 0.00000 -0.04899 -0.04907 1.11753 D31 -1.58680 -0.00113 0.00000 -0.04580 -0.04579 -1.63260 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17365 0.00012 0.00000 0.00776 0.00803 2.18167 D34 -2.09446 0.00015 0.00000 0.00173 0.00184 -2.09261 D35 -2.17365 -0.00012 0.00000 -0.00776 -0.00803 -2.18167 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.01508 0.00003 0.00000 -0.00603 -0.00619 2.00890 D38 2.09446 -0.00015 0.00000 -0.00173 -0.00184 2.09261 D39 -2.01508 -0.00003 0.00000 0.00603 0.00619 -2.00890 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.16661 0.00127 0.00000 0.04899 0.04907 -1.11753 D42 1.58680 0.00113 0.00000 0.04580 0.04579 1.63260 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.118983 0.001800 NO RMS Displacement 0.023806 0.001200 NO Predicted change in Energy=-5.361148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267824 -2.008084 -0.131880 2 6 0 -1.097491 -0.845011 -0.881215 3 6 0 -0.506292 0.294509 -0.337860 4 6 0 -1.889468 0.893346 1.242611 5 6 0 -2.900238 -0.064523 1.178673 6 6 0 -2.651001 -1.409246 1.448591 7 1 0 -3.446871 -2.140443 1.333289 8 1 0 -1.916120 -1.662346 2.207987 9 1 0 -3.774920 0.170230 0.569105 10 1 0 -1.108422 0.779834 1.989520 11 1 0 -2.102783 1.923584 0.969738 12 1 0 -0.440789 1.204035 -0.929320 13 1 0 0.293411 0.172920 0.387731 14 1 0 -1.747709 -0.707438 -1.747265 15 1 0 -1.784878 -2.859992 -0.565769 16 1 0 -0.514287 -2.269261 0.606198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394007 0.000000 3 C 2.433987 1.394007 0.000000 4 C 3.270163 2.856528 2.183958 0.000000 5 C 2.856528 2.846436 2.856528 1.394007 0.000000 6 C 2.183958 2.856528 3.270163 2.433987 1.394007 7 H 2.629160 3.478758 4.167581 3.411393 2.152245 8 H 2.452508 3.298691 3.506884 2.732074 2.140331 9 H 3.394402 3.209793 3.394402 2.128717 1.091673 10 H 3.506884 3.298691 2.452508 1.086642 2.140331 11 H 4.167581 3.478758 2.629160 1.086901 2.152245 12 H 3.411393 2.152245 1.086901 2.629160 3.478758 13 H 2.732074 2.140331 1.086642 2.452508 3.298691 14 H 2.128717 1.091673 2.128717 3.394402 3.209793 15 H 1.086901 2.152245 3.411393 4.167581 3.478758 16 H 1.086642 2.140331 2.732074 3.506884 3.298691 6 7 8 9 10 6 C 0.000000 7 H 1.086901 0.000000 8 H 1.086642 1.826711 0.000000 9 H 2.128717 2.455769 3.082111 0.000000 10 H 2.732074 3.798289 2.581540 3.082111 0.000000 11 H 3.411393 4.295935 3.798289 2.455769 1.826711 12 H 4.167581 5.034029 4.498381 3.798745 3.024120 13 H 3.506884 4.498381 3.400524 4.072373 2.213416 14 H 3.394402 3.798745 4.072373 3.200852 4.072373 15 H 2.629160 2.624194 3.024120 3.798745 4.498381 16 H 2.452508 3.024120 2.213416 4.072373 3.400524 11 12 13 14 15 11 H 0.000000 12 H 2.624194 0.000000 13 H 3.024120 1.826711 0.000000 14 H 3.798745 2.455769 3.082111 0.000000 15 H 5.034029 4.295935 3.798289 2.455769 0.000000 16 H 4.498381 3.798289 2.581540 3.082111 1.826711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.216993 1.091979 0.178122 2 6 0 0.000000 1.423218 -0.415565 3 6 0 -1.216993 1.091979 0.178122 4 6 0 -1.216993 -1.091979 0.178122 5 6 0 0.000000 -1.423218 -0.415565 6 6 0 1.216993 -1.091979 0.178122 7 1 0 2.147968 -1.312097 -0.337812 8 1 0 1.290770 -1.106708 1.262156 9 1 0 0.000000 -1.600426 -1.492760 10 1 0 -1.290770 -1.106708 1.262156 11 1 0 -2.147968 -1.312097 -0.337812 12 1 0 -2.147968 1.312097 -0.337812 13 1 0 -1.290770 1.106708 1.262156 14 1 0 0.000000 1.600426 -1.492760 15 1 0 2.147968 1.312097 -0.337812 16 1 0 1.290770 1.106708 1.262156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4549323 3.6117851 2.3045375 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 225.7801984249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543019999 A.U. after 10 cycles Convg = 0.7138D-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 -0.000268383 -0.000169896 -0.000750981 2 6 0.000462547 -0.000113137 0.000445367 3 6 -0.000155034 0.000172830 -0.000781640 4 6 -0.000687128 0.000403197 -0.000173649 5 6 0.000460433 -0.000112221 0.000447783 6 6 -0.000800477 0.000060471 -0.000142990 7 1 -0.000277111 0.000096297 0.000228115 8 1 -0.000135292 -0.000031998 0.000358470 9 1 0.000232834 -0.000033935 0.000481471 10 1 -0.000070880 0.000162761 0.000341048 11 1 -0.000267783 0.000124502 0.000225592 12 1 0.000197071 -0.000076754 -0.000305568 13 1 0.000355134 -0.000021680 -0.000145733 14 1 0.000475605 -0.000139040 0.000204072 15 1 0.000187743 -0.000104959 -0.000303045 16 1 0.000290722 -0.000216438 -0.000128311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800477 RMS 0.000330017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001220054 RMS 0.000321621 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 0.01279 0.01391 0.01996 0.02661 Eigenvalues --- 0.03960 0.04055 0.05191 0.05359 0.06101 Eigenvalues --- 0.06313 0.06439 0.06609 0.06706 0.06937 Eigenvalues --- 0.07805 0.08156 0.08194 0.08326 0.08748 Eigenvalues --- 0.09634 0.09897 0.14682 0.14856 0.14883 Eigenvalues --- 0.15984 0.19279 0.31328 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.38731 0.39011 0.40685 Eigenvalues --- 0.42200 0.484721000.000001000.000001000.00000 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 0.00463 -0.00463 -0.00856 0.01043 -0.00908 A10 A11 A12 A13 A14 1 -0.01000 0.01354 0.00122 0.00856 -0.01354 A15 A16 A17 A18 A19 1 0.01000 0.00908 -0.01043 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00463 -0.00463 0.01043 -0.00908 0.00122 A25 A26 A27 A28 A29 1 0.00856 0.01000 -0.01354 -0.00856 -0.01000 A30 D1 D2 D3 D4 1 0.01354 -0.08297 -0.08199 -0.08848 -0.08749 D5 D6 D7 D8 D9 1 -0.09649 -0.08297 -0.08848 -0.09551 -0.08199 D10 D11 D12 D13 D14 1 -0.08749 0.20484 0.21170 0.20839 0.20839 D15 D16 D17 D18 D19 1 0.21525 0.21194 0.21170 0.21856 0.21525 D20 D21 D22 D23 D24 1 -0.09649 -0.09551 -0.08848 -0.08749 -0.08297 D25 D26 D27 D28 D29 1 -0.08199 -0.08297 -0.08848 -0.08199 -0.08749 D30 D31 D32 D33 D34 1 -0.09649 -0.09551 0.20484 0.20839 0.21170 D35 D36 D37 D38 D39 1 0.20839 0.21194 0.21525 0.21170 0.21525 D40 D41 D42 1 0.21856 -0.09649 -0.09551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.00290 0.00000 0.00576 2 R2 0.00411 0.00000 -0.00027 0.01279 3 R3 0.00303 0.00000 0.00000 0.01391 4 R4 -0.05301 -0.00290 0.00000 0.01996 5 R5 0.00000 0.00000 0.00008 0.02661 6 R6 0.58368 0.00000 0.00000 0.03960 7 R7 -0.00411 0.00000 0.00000 0.04055 8 R8 -0.00303 0.00000 0.00000 0.05191 9 R9 -0.05301 0.00290 0.00000 0.05359 10 R10 -0.00303 0.00000 0.00067 0.06101 11 R11 -0.00411 0.00000 0.00000 0.06313 12 R12 0.05301 -0.00290 0.00000 0.06439 13 R13 0.00000 0.00000 0.00000 0.06609 14 R14 0.00411 0.00000 0.00000 0.06706 15 R15 0.00303 0.00000 0.00042 0.06937 16 R16 -0.58368 0.00000 0.00000 0.07805 17 A1 -0.04597 -0.01043 -0.00025 0.08156 18 A2 -0.01410 0.00908 0.00000 0.08194 19 A3 -0.02107 -0.00122 0.00000 0.08326 20 A4 0.00000 0.00000 0.00000 0.08748 21 A5 -0.00633 0.00463 0.00016 0.09634 22 A6 0.00633 -0.00463 0.00000 0.09897 23 A7 -0.10913 -0.00856 -0.00010 0.14682 24 A8 0.04597 0.01043 0.00000 0.14856 25 A9 0.01410 -0.00908 0.00000 0.14883 26 A10 -0.04317 -0.01000 0.00000 0.15984 27 A11 -0.00043 0.01354 0.00000 0.19279 28 A12 0.02107 0.00122 0.00134 0.31328 29 A13 -0.10913 0.00856 0.00000 0.34436 30 A14 -0.00043 -0.01354 0.00000 0.34436 31 A15 -0.04317 0.01000 0.00000 0.34436 32 A16 0.01410 0.00908 0.00038 0.34438 33 A17 0.04597 -0.01043 0.00000 0.34442 34 A18 0.02107 -0.00122 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00633 0.00463 0.00000 0.34443 37 A21 -0.00633 -0.00463 0.00000 0.34596 38 A22 -0.04597 0.01043 0.00000 0.38731 39 A23 -0.01410 -0.00908 -0.00179 0.39011 40 A24 -0.02107 0.00122 0.00000 0.40685 41 A25 0.10913 0.00856 0.00000 0.42200 42 A26 0.04317 0.01000 -0.00178 0.48472 43 A27 0.00043 -0.01354 0.000001000.00000 44 A28 0.10913 -0.00856 0.000001000.00000 45 A29 0.04317 -0.01000 0.000001000.00000 46 A30 0.00043 0.01354 0.000001000.00000 47 D1 0.16472 -0.08297 0.000001000.00000 48 D2 0.16337 -0.08199 0.000001000.00000 49 D3 -0.00564 -0.08848 0.000001000.00000 50 D4 -0.00699 -0.08749 0.000001000.00000 51 D5 0.05481 -0.09649 0.000001000.00000 52 D6 0.16472 -0.08297 0.000001000.00000 53 D7 -0.00564 -0.08848 0.000001000.00000 54 D8 0.05346 -0.09551 0.000001000.00000 55 D9 0.16337 -0.08199 0.000001000.00000 56 D10 -0.00699 -0.08749 0.000001000.00000 57 D11 0.00000 0.20484 0.000001000.00000 58 D12 -0.00250 0.21170 0.000001000.00000 59 D13 0.01421 0.20839 0.000001000.00000 60 D14 -0.01421 0.20839 0.000001000.00000 61 D15 -0.01671 0.21525 0.000001000.00000 62 D16 0.00000 0.21194 0.000001000.00000 63 D17 0.00250 0.21170 0.000001000.00000 64 D18 0.00000 0.21856 0.000001000.00000 65 D19 0.01671 0.21525 0.000001000.00000 66 D20 -0.05481 -0.09649 0.000001000.00000 67 D21 -0.05346 -0.09551 0.000001000.00000 68 D22 0.00564 -0.08848 0.000001000.00000 69 D23 0.00699 -0.08749 0.000001000.00000 70 D24 -0.16472 -0.08297 0.000001000.00000 71 D25 -0.16337 -0.08199 0.000001000.00000 72 D26 -0.16472 -0.08297 0.000001000.00000 73 D27 0.00564 -0.08848 0.000001000.00000 74 D28 -0.16337 -0.08199 0.000001000.00000 75 D29 0.00699 -0.08749 0.000001000.00000 76 D30 0.05481 -0.09649 0.000001000.00000 77 D31 0.05346 -0.09551 0.000001000.00000 78 D32 0.00000 0.20484 0.000001000.00000 79 D33 0.01421 0.20839 0.000001000.00000 80 D34 -0.00250 0.21170 0.000001000.00000 81 D35 -0.01421 0.20839 0.000001000.00000 82 D36 0.00000 0.21194 0.000001000.00000 83 D37 -0.01671 0.21525 0.000001000.00000 84 D38 0.00250 0.21170 0.000001000.00000 85 D39 0.01671 0.21525 0.000001000.00000 86 D40 0.00000 0.21856 0.000001000.00000 87 D41 -0.05481 -0.09649 0.000001000.00000 88 D42 -0.05346 -0.09551 0.000001000.00000 RFO step: Lambda0=5.759973210D-03 Lambda=-3.77861476D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323136 RMS(Int)= 0.00000830 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63429 0.00004 0.00000 0.00075 0.00075 2.63504 R2 2.05394 0.00011 0.00000 0.00039 0.00036 2.05430 R3 2.05346 0.00017 0.00000 0.00055 0.00060 2.05405 R4 2.63429 0.00004 0.00000 0.00075 0.00075 2.63504 R5 2.06296 -0.00046 0.00000 -0.00049 -0.00049 2.06247 R6 4.12708 0.00122 0.00000 -0.00055 -0.00054 4.12654 R7 2.05394 0.00011 0.00000 0.00039 0.00036 2.05430 R8 2.05346 0.00017 0.00000 0.00055 0.00060 2.05405 R9 2.63429 0.00004 0.00000 0.00075 0.00075 2.63504 R10 2.05346 0.00017 0.00000 0.00055 0.00060 2.05405 R11 2.05394 0.00011 0.00000 0.00039 0.00036 2.05430 R12 2.63429 0.00004 0.00000 0.00075 0.00075 2.63504 R13 2.06296 -0.00046 0.00000 -0.00049 -0.00049 2.06247 R14 2.05394 0.00011 0.00000 0.00039 0.00036 2.05430 R15 2.05346 0.00017 0.00000 0.00055 0.00060 2.05405 R16 4.12708 0.00122 0.00000 -0.00055 -0.00054 4.12654 A1 2.09150 -0.00015 0.00000 -0.00216 -0.00213 2.08937 A2 2.07249 0.00001 0.00000 -0.00019 -0.00023 2.07227 A3 1.99615 -0.00004 0.00000 -0.00148 -0.00150 1.99465 A4 2.12271 0.00109 0.00000 0.00269 0.00271 2.12542 A5 2.04745 -0.00052 0.00000 -0.00142 -0.00143 2.04602 A6 2.04745 -0.00052 0.00000 -0.00142 -0.00143 2.04602 A7 1.81071 -0.00018 0.00000 0.00070 0.00070 1.81141 A8 2.09150 -0.00015 0.00000 -0.00216 -0.00213 2.08937 A9 2.07249 0.00001 0.00000 -0.00019 -0.00023 2.07227 A10 1.77473 0.00043 0.00000 0.00307 0.00308 1.77781 A11 1.58435 0.00012 0.00000 0.00384 0.00382 1.58817 A12 1.99615 -0.00004 0.00000 -0.00148 -0.00150 1.99465 A13 1.81071 -0.00018 0.00000 0.00071 0.00070 1.81141 A14 1.58435 0.00012 0.00000 0.00383 0.00382 1.58817 A15 1.77473 0.00043 0.00000 0.00307 0.00308 1.77781 A16 2.07249 0.00001 0.00000 -0.00019 -0.00023 2.07227 A17 2.09150 -0.00015 0.00000 -0.00216 -0.00213 2.08937 A18 1.99615 -0.00004 0.00000 -0.00148 -0.00150 1.99465 A19 2.12271 0.00109 0.00000 0.00269 0.00271 2.12542 A20 2.04745 -0.00052 0.00000 -0.00142 -0.00143 2.04602 A21 2.04745 -0.00052 0.00000 -0.00142 -0.00143 2.04602 A22 2.09150 -0.00015 0.00000 -0.00216 -0.00213 2.08937 A23 2.07249 0.00001 0.00000 -0.00019 -0.00023 2.07227 A24 1.99615 -0.00004 0.00000 -0.00148 -0.00150 1.99465 A25 1.81071 -0.00018 0.00000 0.00071 0.00070 1.81141 A26 1.77473 0.00043 0.00000 0.00307 0.00308 1.77781 A27 1.58435 0.00012 0.00000 0.00383 0.00382 1.58817 A28 1.81071 -0.00018 0.00000 0.00070 0.00070 1.81141 A29 1.77473 0.00043 0.00000 0.00307 0.00308 1.77781 A30 1.58435 0.00012 0.00000 0.00384 0.00382 1.58817 D1 3.07881 0.00010 0.00000 0.00025 0.00027 3.07908 D2 0.32868 0.00012 0.00000 0.00102 0.00105 0.32973 D3 -0.60393 -0.00027 0.00000 -0.00795 -0.00792 -0.61185 D4 2.92913 -0.00025 0.00000 -0.00718 -0.00714 2.92199 D5 -1.11753 0.00024 0.00000 0.00302 0.00304 -1.11449 D6 -3.07881 -0.00010 0.00000 -0.00027 -0.00027 -3.07908 D7 0.60393 0.00027 0.00000 0.00793 0.00792 0.61185 D8 1.63260 0.00021 0.00000 0.00224 0.00226 1.63486 D9 -0.32868 -0.00012 0.00000 -0.00104 -0.00105 -0.32973 D10 -2.92913 0.00025 0.00000 0.00715 0.00714 -2.92199 D11 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D12 2.09261 0.00002 0.00000 0.00105 0.00099 2.09360 D13 -2.18167 0.00005 0.00000 0.00077 0.00070 -2.18097 D14 2.18167 -0.00005 0.00000 -0.00072 -0.00070 2.18097 D15 -2.00890 -0.00004 0.00000 0.00031 0.00028 -2.00861 D16 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D17 -2.09261 -0.00002 0.00000 -0.00099 -0.00099 -2.09360 D18 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D19 2.00890 0.00004 0.00000 -0.00025 -0.00028 2.00861 D20 1.11753 -0.00024 0.00000 -0.00304 -0.00304 1.11449 D21 -1.63260 -0.00021 0.00000 -0.00227 -0.00226 -1.63486 D22 -0.60393 -0.00027 0.00000 -0.00795 -0.00792 -0.61185 D23 2.92913 -0.00025 0.00000 -0.00718 -0.00714 2.92199 D24 3.07881 0.00010 0.00000 0.00025 0.00027 3.07908 D25 0.32868 0.00012 0.00000 0.00102 0.00105 0.32973 D26 -3.07881 -0.00010 0.00000 -0.00027 -0.00027 -3.07908 D27 0.60393 0.00027 0.00000 0.00793 0.00792 0.61185 D28 -0.32868 -0.00012 0.00000 -0.00104 -0.00105 -0.32973 D29 -2.92913 0.00025 0.00000 0.00715 0.00714 -2.92199 D30 1.11753 -0.00024 0.00000 -0.00304 -0.00304 1.11449 D31 -1.63260 -0.00021 0.00000 -0.00227 -0.00226 -1.63486 D32 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D33 2.18167 -0.00005 0.00000 -0.00072 -0.00070 2.18097 D34 -2.09261 -0.00002 0.00000 -0.00099 -0.00099 -2.09360 D35 -2.18167 0.00005 0.00000 0.00077 0.00070 -2.18097 D36 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D37 2.00890 0.00004 0.00000 -0.00025 -0.00028 2.00861 D38 2.09261 0.00002 0.00000 0.00105 0.00099 2.09360 D39 -2.00890 -0.00004 0.00000 0.00031 0.00028 -2.00861 D40 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 D41 -1.11753 0.00024 0.00000 0.00302 0.00304 -1.11449 D42 1.63260 0.00021 0.00000 0.00224 0.00226 1.63486 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.009999 0.001800 NO RMS Displacement 0.003223 0.001200 NO Predicted change in Energy=-1.889687D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268377 -2.009224 -0.131735 2 6 0 -1.095394 -0.845630 -0.880389 3 6 0 -0.506054 0.295760 -0.337929 4 6 0 -1.889050 0.894520 1.242336 5 6 0 -2.899281 -0.064649 1.180802 6 6 0 -2.651373 -1.410465 1.448530 7 1 0 -3.450333 -2.138686 1.333982 8 1 0 -1.920089 -1.665414 2.211225 9 1 0 -3.774873 0.170580 0.573195 10 1 0 -1.109627 0.785126 1.992010 11 1 0 -2.106570 1.924357 0.970519 12 1 0 -0.440554 1.203066 -0.933135 13 1 0 0.297293 0.176009 0.384409 14 1 0 -1.743830 -0.708747 -1.747553 15 1 0 -1.784317 -2.859977 -0.569673 16 1 0 -0.513169 -2.274531 0.603624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394402 0.000000 3 C 2.436515 1.394402 0.000000 4 C 3.271855 2.857267 2.183673 0.000000 5 C 2.857267 2.848236 2.857267 1.394402 0.000000 6 C 2.183673 2.857267 3.271855 2.436515 1.394402 7 H 2.631732 3.481547 4.170203 3.412674 2.151454 8 H 2.456093 3.303066 3.513387 2.737329 2.140803 9 H 3.395731 3.213284 3.395731 2.127949 1.091412 10 H 3.513387 3.303066 2.456093 1.086959 2.140803 11 H 4.170203 3.481547 2.631732 1.087089 2.151454 12 H 3.412674 2.151454 1.087089 2.631732 3.481547 13 H 2.737329 2.140803 1.086959 2.456093 3.303066 14 H 2.127949 1.091412 2.127949 3.395731 3.213284 15 H 1.087089 2.151454 3.412674 4.170203 3.481547 16 H 1.086959 2.140803 2.737329 3.513387 3.303066 6 7 8 9 10 6 C 0.000000 7 H 1.087089 0.000000 8 H 1.086959 1.826249 0.000000 9 H 2.127949 2.452923 3.081272 0.000000 10 H 2.737329 3.802707 2.590377 3.081272 0.000000 11 H 3.412674 4.294895 3.802707 2.452923 1.826249 12 H 4.170203 5.036456 4.506018 3.801676 3.029655 13 H 3.513387 4.506018 3.412459 4.076543 2.221447 14 H 3.395731 3.801676 4.076543 3.206902 4.076543 15 H 2.631732 2.630546 3.029655 3.801676 4.506018 16 H 2.456093 3.029655 2.221447 4.076543 3.412459 11 12 13 14 15 11 H 0.000000 12 H 2.630546 0.000000 13 H 3.029655 1.826249 0.000000 14 H 3.801676 2.452923 3.081272 0.000000 15 H 5.036456 4.294895 3.802707 2.452923 0.000000 16 H 4.506018 3.802707 2.590377 3.081272 1.826249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.218258 1.091836 0.177596 2 6 0 0.000000 1.424118 -0.413838 3 6 0 -1.218258 1.091836 0.177596 4 6 0 -1.218258 -1.091836 0.177596 5 6 0 0.000000 -1.424118 -0.413838 6 6 0 1.218258 -1.091836 0.177596 7 1 0 2.147447 -1.315273 -0.340521 8 1 0 1.295188 -1.110724 1.261665 9 1 0 0.000000 -1.603451 -1.490416 10 1 0 -1.295188 -1.110724 1.261665 11 1 0 -2.147447 -1.315273 -0.340521 12 1 0 -2.147447 1.315273 -0.340521 13 1 0 -1.295188 1.110724 1.261665 14 1 0 0.000000 1.603451 -1.490416 15 1 0 2.147447 1.315273 -0.340521 16 1 0 1.295188 1.110724 1.261665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498356 3.6097027 2.3011748 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 225.6819665673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543045589 A.U. after 7 cycles Convg = 0.8455D-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 0.000177304 -0.000107921 -0.000816382 2 6 0.000280551 -0.000040999 0.000578914 3 6 0.000163246 -0.000150428 -0.000812580 4 6 -0.000764815 0.000251370 0.000247859 5 6 0.000571910 -0.000167141 0.000245995 6 6 -0.000750757 0.000293877 0.000244057 7 1 -0.000139580 0.000090309 0.000105012 8 1 0.000018089 -0.000036071 0.000012493 9 1 0.000114702 -0.000015236 0.000253751 10 1 0.000036562 0.000019785 0.000007496 11 1 -0.000160152 0.000028106 0.000110577 12 1 0.000079448 -0.000075628 -0.000163200 13 1 0.000020974 0.000026534 0.000025308 14 1 0.000249996 -0.000073810 0.000099160 15 1 0.000100021 -0.000013424 -0.000168765 16 1 0.000002501 -0.000029322 0.000030305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816382 RMS 0.000288194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000847925 RMS 0.000205825 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 0.01996 0.02009 0.02678 Eigenvalues --- 0.03961 0.04057 0.05207 0.05354 0.05745 Eigenvalues --- 0.06304 0.06453 0.06628 0.06723 0.06948 Eigenvalues --- 0.07800 0.08186 0.08196 0.08318 0.08744 Eigenvalues --- 0.09633 0.09910 0.14690 0.14859 0.14886 Eigenvalues --- 0.15994 0.19302 0.30177 0.34411 0.34436 Eigenvalues --- 0.34436 0.34436 0.34442 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.37999 0.38731 0.40696 Eigenvalues --- 0.42199 0.470511000.000001000.000001000.00000 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 0.00462 -0.00462 -0.00850 0.01041 -0.00905 A10 A11 A12 A13 A14 1 -0.00997 0.01352 0.00121 0.00850 -0.01352 A15 A16 A17 A18 A19 1 0.00997 0.00905 -0.01041 -0.00121 0.00000 A20 A21 A22 A23 A24 1 0.00462 -0.00462 0.01041 -0.00905 0.00121 A25 A26 A27 A28 A29 1 0.00850 0.00997 -0.01352 -0.00850 -0.00997 A30 D1 D2 D3 D4 1 0.01352 -0.08309 -0.08211 -0.08851 -0.08753 D5 D6 D7 D8 D9 1 -0.09651 -0.08309 -0.08851 -0.09552 -0.08211 D10 D11 D12 D13 D14 1 -0.08753 0.20485 0.21169 0.20837 0.20837 D15 D16 D17 D18 D19 1 0.21520 0.21189 0.21169 0.21852 0.21520 D20 D21 D22 D23 D24 1 -0.09651 -0.09552 -0.08851 -0.08753 -0.08309 D25 D26 D27 D28 D29 1 -0.08211 -0.08309 -0.08851 -0.08211 -0.08753 D30 D31 D32 D33 D34 1 -0.09651 -0.09552 0.20485 0.20837 0.21169 D35 D36 D37 D38 D39 1 0.20837 0.21189 0.21520 0.21169 0.21520 D40 D41 D42 1 0.21852 -0.09651 -0.09552 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.00289 0.00000 0.00576 2 R2 0.00411 0.00000 0.00000 0.01389 3 R3 0.00303 0.00000 0.00000 0.01996 4 R4 -0.05297 -0.00289 -0.00026 0.02009 5 R5 0.00000 0.00000 0.00007 0.02678 6 R6 0.58388 0.00000 0.00000 0.03961 7 R7 -0.00411 0.00000 0.00000 0.04057 8 R8 -0.00303 0.00000 0.00000 0.05207 9 R9 -0.05297 0.00289 0.00000 0.05354 10 R10 -0.00303 0.00000 0.00030 0.05745 11 R11 -0.00411 0.00000 0.00000 0.06304 12 R12 0.05297 -0.00289 0.00000 0.06453 13 R13 0.00000 0.00000 0.00000 0.06628 14 R14 0.00411 0.00000 0.00000 0.06723 15 R15 0.00303 0.00000 0.00008 0.06948 16 R16 -0.58388 0.00000 0.00000 0.07800 17 A1 -0.04641 -0.01041 0.00000 0.08186 18 A2 -0.01460 0.00905 -0.00001 0.08196 19 A3 -0.02141 -0.00121 0.00000 0.08318 20 A4 0.00000 0.00000 0.00000 0.08744 21 A5 -0.00623 0.00462 0.00004 0.09633 22 A6 0.00623 -0.00462 0.00000 0.09910 23 A7 -0.10914 -0.00850 -0.00026 0.14690 24 A8 0.04641 0.01041 0.00000 0.14859 25 A9 0.01460 -0.00905 0.00000 0.14886 26 A10 -0.04350 -0.00997 0.00000 0.15994 27 A11 -0.00028 0.01352 0.00000 0.19302 28 A12 0.02141 0.00121 0.00105 0.30177 29 A13 -0.10914 0.00850 0.00008 0.34411 30 A14 -0.00028 -0.01352 0.00000 0.34436 31 A15 -0.04350 0.00997 0.00000 0.34436 32 A16 0.01460 0.00905 0.00000 0.34436 33 A17 0.04641 -0.01041 0.00002 0.34442 34 A18 0.02141 -0.00121 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00623 0.00462 0.00000 0.34443 37 A21 -0.00623 -0.00462 0.00000 0.34596 38 A22 -0.04641 0.01041 -0.00084 0.37999 39 A23 -0.01460 -0.00905 0.00000 0.38731 40 A24 -0.02141 0.00121 0.00000 0.40696 41 A25 0.10914 0.00850 0.00000 0.42199 42 A26 0.04350 0.00997 -0.00130 0.47051 43 A27 0.00028 -0.01352 0.000001000.00000 44 A28 0.10914 -0.00850 0.000001000.00000 45 A29 0.04350 -0.00997 0.000001000.00000 46 A30 0.00028 0.01352 0.000001000.00000 47 D1 0.16445 -0.08309 0.000001000.00000 48 D2 0.16313 -0.08211 0.000001000.00000 49 D3 -0.00566 -0.08851 0.000001000.00000 50 D4 -0.00698 -0.08753 0.000001000.00000 51 D5 0.05456 -0.09651 0.000001000.00000 52 D6 0.16445 -0.08309 0.000001000.00000 53 D7 -0.00566 -0.08851 0.000001000.00000 54 D8 0.05323 -0.09552 0.000001000.00000 55 D9 0.16313 -0.08211 0.000001000.00000 56 D10 -0.00698 -0.08753 0.000001000.00000 57 D11 0.00000 0.20485 0.000001000.00000 58 D12 -0.00249 0.21169 0.000001000.00000 59 D13 0.01435 0.20837 0.000001000.00000 60 D14 -0.01435 0.20837 0.000001000.00000 61 D15 -0.01685 0.21520 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00249 0.21169 0.000001000.00000 64 D18 0.00000 0.21852 0.000001000.00000 65 D19 0.01685 0.21520 0.000001000.00000 66 D20 -0.05456 -0.09651 0.000001000.00000 67 D21 -0.05323 -0.09552 0.000001000.00000 68 D22 0.00566 -0.08851 0.000001000.00000 69 D23 0.00698 -0.08753 0.000001000.00000 70 D24 -0.16445 -0.08309 0.000001000.00000 71 D25 -0.16313 -0.08211 0.000001000.00000 72 D26 -0.16445 -0.08309 0.000001000.00000 73 D27 0.00566 -0.08851 0.000001000.00000 74 D28 -0.16313 -0.08211 0.000001000.00000 75 D29 0.00698 -0.08753 0.000001000.00000 76 D30 0.05456 -0.09651 0.000001000.00000 77 D31 0.05323 -0.09552 0.000001000.00000 78 D32 0.00000 0.20485 0.000001000.00000 79 D33 0.01435 0.20837 0.000001000.00000 80 D34 -0.00249 0.21169 0.000001000.00000 81 D35 -0.01435 0.20837 0.000001000.00000 82 D36 0.00000 0.21189 0.000001000.00000 83 D37 -0.01685 0.21520 0.000001000.00000 84 D38 0.00249 0.21169 0.000001000.00000 85 D39 0.01685 0.21520 0.000001000.00000 86 D40 0.00000 0.21852 0.000001000.00000 87 D41 -0.05456 -0.09651 0.000001000.00000 88 D42 -0.05323 -0.09552 0.000001000.00000 RFO step: Lambda0=5.761096568D-03 Lambda=-1.47387722D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245559 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 -0.00022 0.00000 -0.00015 0.00000 2.63503 R2 2.05430 0.00003 0.00000 0.00016 0.00101 2.05531 R3 2.05405 0.00003 0.00000 0.00021 -0.00093 2.05313 R4 2.63504 -0.00022 0.00000 -0.00013 0.00000 2.63503 R5 2.06247 -0.00024 0.00000 -0.00017 -0.00017 2.06230 R6 4.12654 0.00085 0.00000 0.00151 0.00136 4.12791 R7 2.05430 0.00003 0.00000 0.00016 0.00101 2.05531 R8 2.05405 0.00003 0.00000 0.00021 -0.00093 2.05313 R9 2.63504 -0.00022 0.00000 -0.00015 0.00000 2.63503 R10 2.05405 0.00003 0.00000 0.00021 -0.00093 2.05313 R11 2.05430 0.00003 0.00000 0.00016 0.00101 2.05531 R12 2.63504 -0.00022 0.00000 -0.00013 0.00000 2.63503 R13 2.06247 -0.00024 0.00000 -0.00017 -0.00017 2.06230 R14 2.05430 0.00003 0.00000 0.00016 0.00101 2.05531 R15 2.05405 0.00003 0.00000 0.00021 -0.00093 2.05313 R16 4.12654 0.00085 0.00000 0.00151 0.00136 4.12791 A1 2.08937 -0.00010 0.00000 -0.00165 -0.00256 2.08681 A2 2.07227 0.00005 0.00000 0.00047 0.00115 2.07342 A3 1.99465 0.00001 0.00000 -0.00063 -0.00042 1.99423 A4 2.12542 0.00065 0.00000 0.00212 0.00170 2.12712 A5 2.04602 -0.00031 0.00000 -0.00110 -0.00086 2.04516 A6 2.04602 -0.00031 0.00000 -0.00107 -0.00086 2.04516 A7 1.81141 -0.00008 0.00000 0.00071 0.00069 1.81210 A8 2.08937 -0.00010 0.00000 -0.00172 -0.00256 2.08681 A9 2.07227 0.00005 0.00000 0.00053 0.00115 2.07342 A10 1.77781 0.00027 0.00000 0.00222 0.00201 1.77982 A11 1.58817 -0.00010 0.00000 0.00065 0.00101 1.58918 A12 1.99465 0.00001 0.00000 -0.00064 -0.00042 1.99423 A13 1.81141 -0.00008 0.00000 0.00065 0.00069 1.81210 A14 1.58817 -0.00010 0.00000 0.00073 0.00101 1.58918 A15 1.77781 0.00027 0.00000 0.00216 0.00201 1.77982 A16 2.07227 0.00005 0.00000 0.00047 0.00115 2.07342 A17 2.08937 -0.00010 0.00000 -0.00165 -0.00256 2.08681 A18 1.99465 0.00001 0.00000 -0.00063 -0.00042 1.99423 A19 2.12542 0.00065 0.00000 0.00212 0.00170 2.12712 A20 2.04602 -0.00031 0.00000 -0.00110 -0.00086 2.04516 A21 2.04602 -0.00031 0.00000 -0.00107 -0.00086 2.04516 A22 2.08937 -0.00010 0.00000 -0.00172 -0.00256 2.08681 A23 2.07227 0.00005 0.00000 0.00053 0.00115 2.07342 A24 1.99465 0.00001 0.00000 -0.00064 -0.00042 1.99423 A25 1.81141 -0.00008 0.00000 0.00065 0.00069 1.81210 A26 1.77781 0.00027 0.00000 0.00216 0.00201 1.77982 A27 1.58817 -0.00010 0.00000 0.00073 0.00101 1.58918 A28 1.81141 -0.00008 0.00000 0.00071 0.00069 1.81210 A29 1.77781 0.00027 0.00000 0.00222 0.00201 1.77982 A30 1.58817 -0.00010 0.00000 0.00065 0.00101 1.58918 D1 3.07908 0.00003 0.00000 0.00000 -0.00072 3.07836 D2 0.32973 0.00004 0.00000 0.00043 -0.00044 0.32929 D3 -0.61185 -0.00005 0.00000 -0.00377 -0.00445 -0.61629 D4 2.92199 -0.00004 0.00000 -0.00334 -0.00417 2.91782 D5 -1.11449 0.00020 0.00000 0.00297 0.00245 -1.11204 D6 -3.07908 -0.00003 0.00000 0.00053 0.00072 -3.07836 D7 0.61185 0.00005 0.00000 0.00434 0.00445 0.61629 D8 1.63486 0.00019 0.00000 0.00254 0.00217 1.63703 D9 -0.32973 -0.00004 0.00000 0.00010 0.00044 -0.32929 D10 -2.92199 0.00004 0.00000 0.00390 0.00417 -2.91782 D11 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 D12 2.09360 0.00001 0.00000 0.00015 0.00161 2.09521 D13 -2.18097 0.00002 0.00000 -0.00006 0.00166 -2.17931 D14 2.18097 -0.00002 0.00000 -0.00128 -0.00166 2.17931 D15 -2.00861 -0.00002 0.00000 -0.00046 -0.00005 -2.00866 D16 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D17 -2.09360 -0.00001 0.00000 -0.00152 -0.00161 -2.09521 D18 0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 D19 2.00861 0.00002 0.00000 -0.00092 0.00005 2.00866 D20 1.11449 -0.00020 0.00000 -0.00235 -0.00245 1.11204 D21 -1.63486 -0.00019 0.00000 -0.00192 -0.00217 -1.63703 D22 -0.61185 -0.00005 0.00000 -0.00377 -0.00445 -0.61629 D23 2.92199 -0.00004 0.00000 -0.00334 -0.00417 2.91782 D24 3.07908 0.00003 0.00000 0.00000 -0.00072 3.07836 D25 0.32973 0.00004 0.00000 0.00043 -0.00044 0.32929 D26 -3.07908 -0.00003 0.00000 0.00053 0.00072 -3.07836 D27 0.61185 0.00005 0.00000 0.00434 0.00445 0.61629 D28 -0.32973 -0.00004 0.00000 0.00010 0.00044 -0.32929 D29 -2.92199 0.00004 0.00000 0.00390 0.00417 -2.91782 D30 1.11449 -0.00020 0.00000 -0.00235 -0.00245 1.11204 D31 -1.63486 -0.00019 0.00000 -0.00192 -0.00217 -1.63703 D32 0.00000 0.00000 0.00000 -0.00066 0.00000 0.00000 D33 2.18097 -0.00002 0.00000 -0.00128 -0.00166 2.17931 D34 -2.09360 -0.00001 0.00000 -0.00152 -0.00161 -2.09521 D35 -2.18097 0.00002 0.00000 -0.00006 0.00166 -2.17931 D36 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D37 2.00861 0.00002 0.00000 -0.00092 0.00005 2.00866 D38 2.09360 0.00001 0.00000 0.00015 0.00161 2.09521 D39 -2.00861 -0.00002 0.00000 -0.00046 -0.00005 -2.00866 D40 0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 D41 -1.11449 0.00020 0.00000 0.00297 0.00245 -1.11204 D42 1.63486 0.00019 0.00000 0.00254 0.00217 1.63703 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.007854 0.001800 NO RMS Displacement 0.002632 0.001200 NO Predicted change in Energy=-5.253912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268173 -2.009905 -0.131796 2 6 0 -1.093201 -0.846321 -0.880000 3 6 0 -0.505490 0.296167 -0.338088 4 6 0 -1.888943 0.895124 1.242699 5 6 0 -2.898731 -0.064628 1.183067 6 6 0 -2.651626 -1.410947 1.448991 7 1 0 -3.453531 -2.136659 1.334022 8 1 0 -1.922537 -1.668448 2.212230 9 1 0 -3.775378 0.171119 0.577351 10 1 0 -1.109746 0.789132 1.992385 11 1 0 -2.110340 1.924655 0.970714 12 1 0 -0.441018 1.201933 -0.936718 13 1 0 0.299005 0.179222 0.382692 14 1 0 -1.739933 -0.710114 -1.748428 15 1 0 -1.784209 -2.859382 -0.573410 16 1 0 -0.513786 -2.278358 0.602536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394400 0.000000 3 C 2.437664 1.394400 0.000000 4 C 3.273192 2.858617 2.184395 0.000000 5 C 2.858617 2.850829 2.858617 1.394400 0.000000 6 C 2.184395 2.858617 3.273192 2.437664 1.394400 7 H 2.634479 3.483966 4.171994 3.412914 2.150326 8 H 2.457488 3.305386 3.517365 2.740989 2.141114 9 H 3.397917 3.217628 3.397917 2.127325 1.091321 10 H 3.517365 3.305386 2.457488 1.086467 2.141114 11 H 4.171994 3.483966 2.634479 1.087624 2.150326 12 H 3.412914 2.150326 1.087624 2.634479 3.483966 13 H 2.740989 2.141114 1.086467 2.457488 3.305386 14 H 2.127325 1.091321 2.127325 3.397917 3.217628 15 H 1.087624 2.150326 3.412914 4.171994 3.483966 16 H 1.086467 2.141114 2.740989 3.517365 3.305386 6 7 8 9 10 6 C 0.000000 7 H 1.087624 0.000000 8 H 1.086467 1.826037 0.000000 9 H 2.127325 2.449893 3.080561 0.000000 10 H 2.740989 3.806182 2.597819 3.080561 0.000000 11 H 3.412914 4.293067 3.806182 2.449893 1.826037 12 H 4.171994 5.037627 4.511082 3.804332 3.032696 13 H 3.517365 4.511082 3.419992 4.079039 2.224339 14 H 3.397917 3.804332 4.079039 3.213854 4.079039 15 H 2.634479 2.635766 3.032696 3.804332 4.511082 16 H 2.457488 3.032696 2.224339 4.079039 3.419992 11 12 13 14 15 11 H 0.000000 12 H 2.635766 0.000000 13 H 3.032696 1.826037 0.000000 14 H 3.804332 2.449893 3.080561 0.000000 15 H 5.037627 4.293067 3.806182 2.449893 0.000000 16 H 4.511082 3.806182 2.597819 3.080561 1.826037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.218832 1.092197 0.177362 2 6 0 0.000000 1.425415 -0.412355 3 6 0 -1.218832 1.092197 0.177362 4 6 0 -1.218832 -1.092197 0.177362 5 6 0 0.000000 -1.425415 -0.412355 6 6 0 1.218832 -1.092197 0.177362 7 1 0 2.146534 -1.317883 -0.343563 8 1 0 1.298909 -1.112169 1.260690 9 1 0 0.000000 -1.606927 -1.488475 10 1 0 -1.298909 -1.112169 1.260690 11 1 0 -2.146534 -1.317883 -0.343563 12 1 0 -2.146534 1.317883 -0.343563 13 1 0 -1.298909 1.112169 1.260690 14 1 0 0.000000 1.606927 -1.488475 15 1 0 2.146534 1.317883 -0.343563 16 1 0 1.298909 1.112169 1.260690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481155 3.6060117 2.2982448 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 225.6147154979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543052662 A.U. after 7 cycles Convg = 0.5656D-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 -0.000158466 -0.000406283 -0.001275526 2 6 0.000082721 0.000035012 0.000697213 3 6 0.000045520 0.000210496 -0.001330701 4 6 -0.001137681 0.000722755 0.000021271 5 6 0.000667624 -0.000218218 0.000028881 6 6 -0.001341667 0.000105976 0.000076445 7 1 0.000203333 0.000190021 0.000111186 8 1 0.000371922 -0.000087287 0.000146049 9 1 0.000087311 -0.000015093 0.000154084 10 1 0.000358512 -0.000127834 0.000149676 11 1 0.000056926 -0.000252661 0.000150786 12 1 0.000061723 -0.000254738 0.000145304 13 1 0.000163706 -0.000043494 0.000372269 14 1 0.000153267 -0.000043648 0.000078719 15 1 0.000208131 0.000187944 0.000105704 16 1 0.000177116 -0.000002947 0.000368641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341667 RMS 0.000441316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000579251 RMS 0.000179906 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 10 11 12 13 14 Eigenvalues --- 0.00576 0.01387 0.01830 0.01995 0.02944 Eigenvalues --- 0.03963 0.04056 0.05218 0.05349 0.05498 Eigenvalues --- 0.06299 0.06459 0.06636 0.06731 0.07034 Eigenvalues --- 0.07794 0.08183 0.08317 0.08354 0.08746 Eigenvalues --- 0.09634 0.09917 0.14472 0.14861 0.14889 Eigenvalues --- 0.16002 0.19319 0.27569 0.34383 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34443 0.34443 Eigenvalues --- 0.34443 0.34596 0.36802 0.38736 0.40703 Eigenvalues --- 0.42198 0.454871000.000001000.000001000.00000 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 0.00903 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00462 -0.00462 -0.00844 0.01038 -0.00903 A10 A11 A12 A13 A14 1 -0.00996 0.01351 0.00119 0.00844 -0.01351 A15 A16 A17 A18 A19 1 0.00996 0.00903 -0.01038 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00462 -0.00462 0.01038 -0.00903 0.00119 A25 A26 A27 A28 A29 1 0.00844 0.00996 -0.01351 -0.00844 -0.00996 A30 D1 D2 D3 D4 1 0.01351 -0.08315 -0.08217 -0.08847 -0.08749 D5 D6 D7 D8 D9 1 -0.09648 -0.08315 -0.08847 -0.09549 -0.08217 D10 D11 D12 D13 D14 1 -0.08749 0.20489 0.21170 0.20838 0.20838 D15 D16 D17 D18 D19 1 0.21519 0.21187 0.21170 0.21851 0.21519 D20 D21 D22 D23 D24 1 -0.09648 -0.09549 -0.08847 -0.08749 -0.08315 D25 D26 D27 D28 D29 1 -0.08217 -0.08315 -0.08847 -0.08217 -0.08749 D30 D31 D32 D33 D34 1 -0.09648 -0.09549 0.20489 0.20838 0.21170 D35 D36 D37 D38 D39 1 0.20838 0.21187 0.21519 0.21170 0.21519 D40 D41 D42 1 0.21851 -0.09648 -0.09549 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05294 0.00288 0.00000 0.00576 2 R2 0.00411 0.00000 0.00000 0.01387 3 R3 0.00303 0.00000 -0.00008 0.01830 4 R4 -0.05294 -0.00288 0.00000 0.01995 5 R5 0.00000 0.00000 -0.00004 0.02944 6 R6 0.58403 0.00000 0.00000 0.03963 7 R7 -0.00411 0.00000 0.00000 0.04056 8 R8 -0.00303 0.00000 0.00000 0.05218 9 R9 -0.05294 0.00288 0.00000 0.05349 10 R10 -0.00303 0.00000 0.00006 0.05498 11 R11 -0.00411 0.00000 0.00000 0.06299 12 R12 0.05294 -0.00288 0.00000 0.06459 13 R13 0.00000 0.00000 0.00000 0.06636 14 R14 0.00411 0.00000 0.00000 0.06731 15 R15 0.00303 0.00000 0.00010 0.07034 16 R16 -0.58403 0.00000 0.00000 0.07794 17 A1 -0.04665 -0.01038 0.00000 0.08183 18 A2 -0.01482 0.00903 0.00000 0.08317 19 A3 -0.02156 -0.00119 0.00002 0.08354 20 A4 0.00000 0.00000 0.00000 0.08746 21 A5 -0.00615 0.00462 0.00009 0.09634 22 A6 0.00615 -0.00462 0.00000 0.09917 23 A7 -0.10918 -0.00844 0.00016 0.14472 24 A8 0.04665 0.01038 0.00000 0.14861 25 A9 0.01482 -0.00903 0.00000 0.14889 26 A10 -0.04381 -0.00996 0.00000 0.16002 27 A11 -0.00007 0.01351 0.00000 0.19319 28 A12 0.02156 0.00119 0.00100 0.27569 29 A13 -0.10918 0.00844 0.00067 0.34383 30 A14 -0.00007 -0.01351 0.00000 0.34436 31 A15 -0.04381 0.00996 0.00000 0.34436 32 A16 0.01482 0.00903 0.00000 0.34436 33 A17 0.04665 -0.01038 -0.00065 0.34441 34 A18 0.02156 -0.00119 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00615 0.00462 0.00000 0.34443 37 A21 -0.00615 -0.00462 0.00000 0.34596 38 A22 -0.04665 0.01038 -0.00064 0.36802 39 A23 -0.01482 -0.00903 0.00000 0.38736 40 A24 -0.02156 0.00119 0.00000 0.40703 41 A25 0.10918 0.00844 0.00000 0.42198 42 A26 0.04381 0.00996 -0.00072 0.45487 43 A27 0.00007 -0.01351 0.000001000.00000 44 A28 0.10918 -0.00844 0.000001000.00000 45 A29 0.04381 -0.00996 0.000001000.00000 46 A30 0.00007 0.01351 0.000001000.00000 47 D1 0.16424 -0.08315 0.000001000.00000 48 D2 0.16293 -0.08217 0.000001000.00000 49 D3 -0.00573 -0.08847 0.000001000.00000 50 D4 -0.00704 -0.08749 0.000001000.00000 51 D5 0.05440 -0.09648 0.000001000.00000 52 D6 0.16424 -0.08315 0.000001000.00000 53 D7 -0.00573 -0.08847 0.000001000.00000 54 D8 0.05310 -0.09549 0.000001000.00000 55 D9 0.16293 -0.08217 0.000001000.00000 56 D10 -0.00704 -0.08749 0.000001000.00000 57 D11 0.00000 0.20489 0.000001000.00000 58 D12 -0.00243 0.21170 0.000001000.00000 59 D13 0.01451 0.20838 0.000001000.00000 60 D14 -0.01451 0.20838 0.000001000.00000 61 D15 -0.01693 0.21519 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00243 0.21170 0.000001000.00000 64 D18 0.00000 0.21851 0.000001000.00000 65 D19 0.01693 0.21519 0.000001000.00000 66 D20 -0.05440 -0.09648 0.000001000.00000 67 D21 -0.05310 -0.09549 0.000001000.00000 68 D22 0.00573 -0.08847 0.000001000.00000 69 D23 0.00704 -0.08749 0.000001000.00000 70 D24 -0.16424 -0.08315 0.000001000.00000 71 D25 -0.16293 -0.08217 0.000001000.00000 72 D26 -0.16424 -0.08315 0.000001000.00000 73 D27 0.00573 -0.08847 0.000001000.00000 74 D28 -0.16293 -0.08217 0.000001000.00000 75 D29 0.00704 -0.08749 0.000001000.00000 76 D30 0.05440 -0.09648 0.000001000.00000 77 D31 0.05310 -0.09549 0.000001000.00000 78 D32 0.00000 0.20489 0.000001000.00000 79 D33 0.01451 0.20838 0.000001000.00000 80 D34 -0.00243 0.21170 0.000001000.00000 81 D35 -0.01451 0.20838 0.000001000.00000 82 D36 0.00000 0.21187 0.000001000.00000 83 D37 -0.01693 0.21519 0.000001000.00000 84 D38 0.00243 0.21170 0.000001000.00000 85 D39 0.01693 0.21519 0.000001000.00000 86 D40 0.00000 0.21851 0.000001000.00000 87 D41 -0.05440 -0.09648 0.000001000.00000 88 D42 -0.05310 -0.09549 0.000001000.00000 RFO step: Lambda0=5.758469670D-03 Lambda=-9.31962946D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115420 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00014 0.00000 -0.00006 -0.00001 2.63503 R2 2.05531 -0.00029 0.00000 -0.00078 -0.00049 2.05482 R3 2.05313 0.00037 0.00000 0.00109 0.00071 2.05383 R4 2.63503 -0.00014 0.00000 -0.00005 -0.00001 2.63503 R5 2.06230 -0.00016 0.00000 -0.00004 -0.00004 2.06225 R6 4.12791 0.00058 0.00000 0.00249 0.00244 4.13035 R7 2.05531 -0.00029 0.00000 -0.00078 -0.00049 2.05482 R8 2.05313 0.00037 0.00000 0.00109 0.00071 2.05383 R9 2.63503 -0.00014 0.00000 -0.00006 -0.00001 2.63503 R10 2.05313 0.00037 0.00000 0.00109 0.00071 2.05383 R11 2.05531 -0.00029 0.00000 -0.00078 -0.00049 2.05482 R12 2.63503 -0.00014 0.00000 -0.00005 -0.00001 2.63503 R13 2.06230 -0.00016 0.00000 -0.00004 -0.00004 2.06225 R14 2.05531 -0.00029 0.00000 -0.00078 -0.00049 2.05482 R15 2.05313 0.00037 0.00000 0.00109 0.00071 2.05383 R16 4.12791 0.00058 0.00000 0.00249 0.00244 4.13035 A1 2.08681 0.00003 0.00000 -0.00008 -0.00039 2.08642 A2 2.07342 0.00000 0.00000 0.00026 0.00049 2.07391 A3 1.99423 0.00001 0.00000 -0.00023 -0.00015 1.99407 A4 2.12712 0.00050 0.00000 0.00164 0.00150 2.12862 A5 2.04516 -0.00023 0.00000 -0.00057 -0.00049 2.04467 A6 2.04516 -0.00023 0.00000 -0.00056 -0.00049 2.04467 A7 1.81210 -0.00008 0.00000 -0.00022 -0.00023 1.81187 A8 2.08681 0.00003 0.00000 -0.00011 -0.00039 2.08642 A9 2.07342 0.00000 0.00000 0.00028 0.00049 2.07391 A10 1.77982 0.00015 0.00000 0.00066 0.00058 1.78040 A11 1.58918 -0.00015 0.00000 -0.00033 -0.00021 1.58897 A12 1.99423 0.00001 0.00000 -0.00023 -0.00015 1.99407 A13 1.81210 -0.00008 0.00000 -0.00024 -0.00023 1.81187 A14 1.58918 -0.00015 0.00000 -0.00030 -0.00021 1.58897 A15 1.77982 0.00015 0.00000 0.00064 0.00058 1.78040 A16 2.07342 0.00000 0.00000 0.00026 0.00049 2.07391 A17 2.08681 0.00003 0.00000 -0.00008 -0.00039 2.08642 A18 1.99423 0.00001 0.00000 -0.00023 -0.00015 1.99407 A19 2.12712 0.00050 0.00000 0.00164 0.00150 2.12862 A20 2.04516 -0.00023 0.00000 -0.00057 -0.00049 2.04467 A21 2.04516 -0.00023 0.00000 -0.00056 -0.00049 2.04467 A22 2.08681 0.00003 0.00000 -0.00011 -0.00039 2.08642 A23 2.07342 0.00000 0.00000 0.00028 0.00049 2.07391 A24 1.99423 0.00001 0.00000 -0.00023 -0.00015 1.99407 A25 1.81210 -0.00008 0.00000 -0.00024 -0.00023 1.81187 A26 1.77982 0.00015 0.00000 0.00064 0.00058 1.78040 A27 1.58918 -0.00015 0.00000 -0.00030 -0.00021 1.58897 A28 1.81210 -0.00008 0.00000 -0.00022 -0.00023 1.81187 A29 1.77982 0.00015 0.00000 0.00066 0.00058 1.78040 A30 1.58918 -0.00015 0.00000 -0.00033 -0.00021 1.58897 D1 3.07836 0.00002 0.00000 0.00023 -0.00001 3.07835 D2 0.32929 -0.00002 0.00000 -0.00106 -0.00135 0.32794 D3 -0.61629 0.00010 0.00000 0.00006 -0.00017 -0.61646 D4 2.91782 0.00006 0.00000 -0.00123 -0.00151 2.91632 D5 -1.11204 0.00012 0.00000 0.00056 0.00039 -1.11165 D6 -3.07836 -0.00002 0.00000 -0.00005 0.00001 -3.07835 D7 0.61629 -0.00010 0.00000 0.00013 0.00017 0.61646 D8 1.63703 0.00016 0.00000 0.00185 0.00173 1.63875 D9 -0.32929 0.00002 0.00000 0.00124 0.00135 -0.32794 D10 -2.91782 -0.00006 0.00000 0.00142 0.00151 -2.91632 D11 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D12 2.09521 -0.00005 0.00000 -0.00008 0.00041 2.09563 D13 -2.17931 -0.00007 0.00000 -0.00031 0.00027 -2.17904 D14 2.17931 0.00007 0.00000 -0.00014 -0.00027 2.17904 D15 -2.00866 0.00001 0.00000 0.00000 0.00014 -2.00852 D16 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D17 -2.09521 0.00005 0.00000 -0.00038 -0.00041 -2.09563 D18 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D19 2.00866 -0.00001 0.00000 -0.00047 -0.00014 2.00852 D20 1.11204 -0.00012 0.00000 -0.00035 -0.00039 1.11165 D21 -1.63703 -0.00016 0.00000 -0.00164 -0.00173 -1.63875 D22 -0.61629 0.00010 0.00000 0.00006 -0.00017 -0.61646 D23 2.91782 0.00006 0.00000 -0.00123 -0.00151 2.91632 D24 3.07836 0.00002 0.00000 0.00023 -0.00001 3.07835 D25 0.32929 -0.00002 0.00000 -0.00106 -0.00135 0.32794 D26 -3.07836 -0.00002 0.00000 -0.00005 0.00001 -3.07835 D27 0.61629 -0.00010 0.00000 0.00013 0.00017 0.61646 D28 -0.32929 0.00002 0.00000 0.00124 0.00135 -0.32794 D29 -2.91782 -0.00006 0.00000 0.00142 0.00151 -2.91632 D30 1.11204 -0.00012 0.00000 -0.00035 -0.00039 1.11165 D31 -1.63703 -0.00016 0.00000 -0.00164 -0.00173 -1.63875 D32 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D33 2.17931 0.00007 0.00000 -0.00014 -0.00027 2.17904 D34 -2.09521 0.00005 0.00000 -0.00038 -0.00041 -2.09563 D35 -2.17931 -0.00007 0.00000 -0.00031 0.00027 -2.17904 D36 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00000 D37 2.00866 -0.00001 0.00000 -0.00047 -0.00014 2.00852 D38 2.09521 -0.00005 0.00000 -0.00008 0.00041 2.09563 D39 -2.00866 0.00001 0.00000 0.00000 0.00014 -2.00852 D40 0.00000 0.00000 0.00000 -0.00024 0.00000 0.00000 D41 -1.11204 0.00012 0.00000 0.00056 0.00039 -1.11165 D42 1.63703 0.00016 0.00000 0.00185 0.00173 1.63875 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-4.403574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268060 -2.010523 -0.132355 2 6 0 -1.092507 -0.846530 -0.879777 3 6 0 -0.505063 0.296499 -0.338731 4 6 0 -1.889333 0.895810 1.242989 5 6 0 -2.898462 -0.064654 1.183776 6 6 0 -2.652330 -1.411212 1.449366 7 1 0 -3.454855 -2.135817 1.334219 8 1 0 -1.923301 -1.670034 2.212749 9 1 0 -3.775820 0.171436 0.579265 10 1 0 -1.109394 0.790920 1.992602 11 1 0 -2.111893 1.924806 0.970972 12 1 0 -0.441035 1.201418 -0.938214 13 1 0 0.299895 0.180778 0.382295 14 1 0 -1.738155 -0.710758 -1.749049 15 1 0 -1.783998 -2.859204 -0.574968 16 1 0 -0.514012 -2.280177 0.602441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394395 0.000000 3 C 2.438669 1.394395 0.000000 4 C 3.274802 2.859514 2.185685 0.000000 5 C 2.859514 2.851500 2.859514 1.394395 0.000000 6 C 2.185685 2.859514 3.274802 2.438669 1.394395 7 H 2.636021 3.484928 4.173272 3.413202 2.149866 8 H 2.458614 3.306372 3.519759 2.743200 2.141721 9 H 3.399443 3.219507 3.399443 2.126989 1.091297 10 H 3.519759 3.306372 2.458614 1.086842 2.141721 11 H 4.173272 3.484928 2.636021 1.087363 2.149866 12 H 3.413202 2.149866 1.087363 2.636021 3.484928 13 H 2.743200 2.141721 1.086842 2.458614 3.306372 14 H 2.126989 1.091297 2.126989 3.399443 3.219507 15 H 1.087363 2.149866 3.413202 4.173272 3.484928 16 H 1.086842 2.141721 2.743200 3.519759 3.306372 6 7 8 9 10 6 C 0.000000 7 H 1.087363 0.000000 8 H 1.086842 1.826041 0.000000 9 H 2.126989 2.448753 3.080764 0.000000 10 H 2.743200 3.807946 2.601385 3.080764 0.000000 11 H 3.413202 4.292337 3.807946 2.448753 1.826041 12 H 4.173272 5.038273 4.513415 3.805837 3.033957 13 H 3.519759 4.513415 3.423254 4.080482 2.225188 14 H 3.399443 3.805837 4.080482 3.217358 4.080482 15 H 2.636021 2.638190 3.033957 3.805837 4.513415 16 H 2.458614 3.033957 2.225188 4.080482 3.423254 11 12 13 14 15 11 H 0.000000 12 H 2.638190 0.000000 13 H 3.033957 1.826041 0.000000 14 H 3.805837 2.448753 3.080764 0.000000 15 H 5.038273 4.292337 3.807946 2.448753 0.000000 16 H 4.513415 3.807946 2.601385 3.080764 1.826041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219335 1.092842 0.177125 2 6 0 0.000000 1.425750 -0.411716 3 6 0 -1.219335 1.092842 0.177125 4 6 0 -1.219335 -1.092842 0.177125 5 6 0 0.000000 -1.425750 -0.411716 6 6 0 1.219335 -1.092842 0.177125 7 1 0 2.146168 -1.319095 -0.344552 8 1 0 1.300693 -1.112594 1.260738 9 1 0 0.000000 -1.608679 -1.487572 10 1 0 -1.300693 -1.112594 1.260738 11 1 0 -2.146168 -1.319095 -0.344552 12 1 0 -2.146168 1.319095 -0.344552 13 1 0 -1.300693 1.112594 1.260738 14 1 0 0.000000 1.608679 -1.487572 15 1 0 2.146168 1.319095 -0.344552 16 1 0 1.300693 1.112594 1.260738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460672 3.6034453 2.2962628 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 225.5619268110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543058906 A.U. after 7 cycles Convg = 0.5943D-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 0.000147230 -0.000272781 -0.000994199 2 6 0.000067930 0.000033254 0.000622881 3 6 0.000227235 -0.000030875 -0.001015839 4 6 -0.000896956 0.000455837 0.000268705 5 6 0.000595951 -0.000195350 0.000019544 6 6 -0.000976961 0.000213931 0.000290344 7 1 0.000089302 0.000057704 0.000072315 8 1 0.000235835 -0.000004625 -0.000058307 9 1 0.000089132 -0.000021334 0.000091044 10 1 0.000189313 -0.000145290 -0.000045723 11 1 0.000041489 -0.000086865 0.000085247 12 1 0.000056178 -0.000093225 0.000068463 13 1 -0.000054933 -0.000039545 0.000233362 14 1 0.000093674 -0.000023300 0.000085854 15 1 0.000103991 0.000051344 0.000055531 16 1 -0.000008411 0.000101120 0.000220779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015839 RMS 0.000337304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000499652 RMS 0.000130083 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 10 11 12 13 14 15 Eigenvalues --- 0.00576 0.01387 0.01464 0.01994 0.02427 Eigenvalues --- 0.03965 0.04051 0.05219 0.05348 0.05623 Eigenvalues --- 0.06301 0.06459 0.06635 0.06732 0.06977 Eigenvalues --- 0.07792 0.08181 0.08316 0.08586 0.08747 Eigenvalues --- 0.09781 0.09916 0.13480 0.14872 0.14899 Eigenvalues --- 0.15998 0.19326 0.20479 0.34407 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34522 0.34596 0.35649 0.38738 0.40708 Eigenvalues --- 0.42200 0.437771000.000001000.000001000.00000 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 0.00287 0.00000 0.00000 -0.00287 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00287 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00287 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01037 0.00903 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00459 -0.00459 -0.00841 0.01037 -0.00903 A10 A11 A12 A13 A14 1 -0.00996 0.01351 0.00119 0.00841 -0.01351 A15 A16 A17 A18 A19 1 0.00996 0.00903 -0.01037 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00459 -0.00459 0.01037 -0.00903 0.00119 A25 A26 A27 A28 A29 1 0.00841 0.00996 -0.01351 -0.00841 -0.00996 A30 D1 D2 D3 D4 1 0.01351 -0.08316 -0.08218 -0.08845 -0.08748 D5 D6 D7 D8 D9 1 -0.09647 -0.08316 -0.08845 -0.09550 -0.08218 D10 D11 D12 D13 D14 1 -0.08748 0.20489 0.21170 0.20838 0.20838 D15 D16 D17 D18 D19 1 0.21519 0.21187 0.21170 0.21851 0.21519 D20 D21 D22 D23 D24 1 -0.09647 -0.09550 -0.08845 -0.08748 -0.08316 D25 D26 D27 D28 D29 1 -0.08218 -0.08316 -0.08845 -0.08218 -0.08748 D30 D31 D32 D33 D34 1 -0.09647 -0.09550 0.20489 0.20838 0.21170 D35 D36 D37 D38 D39 1 0.20838 0.21187 0.21519 0.21170 0.21519 D40 D41 D42 1 0.21851 -0.09647 -0.09550 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05293 0.00287 0.00000 0.00576 2 R2 0.00411 0.00000 0.00000 0.01387 3 R3 0.00303 0.00000 0.00047 0.01464 4 R4 -0.05293 -0.00287 0.00000 0.01994 5 R5 0.00000 0.00000 0.00000 0.02427 6 R6 0.58409 0.00000 0.00000 0.03965 7 R7 -0.00411 0.00000 0.00000 0.04051 8 R8 -0.00303 0.00000 0.00000 0.05219 9 R9 -0.05293 0.00287 0.00000 0.05348 10 R10 -0.00303 0.00000 0.00030 0.05623 11 R11 -0.00411 0.00000 0.00000 0.06301 12 R12 0.05293 -0.00287 0.00000 0.06459 13 R13 0.00000 0.00000 0.00000 0.06635 14 R14 0.00411 0.00000 0.00000 0.06732 15 R15 0.00303 0.00000 -0.00017 0.06977 16 R16 -0.58409 0.00000 0.00000 0.07792 17 A1 -0.04667 -0.01037 0.00000 0.08181 18 A2 -0.01481 0.00903 0.00000 0.08316 19 A3 -0.02155 -0.00119 0.00008 0.08586 20 A4 0.00000 0.00000 0.00000 0.08747 21 A5 -0.00613 0.00459 0.00009 0.09781 22 A6 0.00613 -0.00459 0.00000 0.09916 23 A7 -0.10919 -0.00841 -0.00042 0.13480 24 A8 0.04667 0.01037 0.00000 0.14872 25 A9 0.01481 -0.00903 0.00000 0.14899 26 A10 -0.04390 -0.00996 0.00000 0.15998 27 A11 0.00003 0.01351 0.00000 0.19326 28 A12 0.02155 0.00119 0.00076 0.20479 29 A13 -0.10919 0.00841 -0.00011 0.34407 30 A14 0.00003 -0.01351 0.00000 0.34436 31 A15 -0.04390 0.00996 0.00000 0.34436 32 A16 0.01481 0.00903 0.00000 0.34436 33 A17 0.04667 -0.01037 0.00000 0.34443 34 A18 0.02155 -0.00119 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00613 0.00459 0.00035 0.34522 37 A21 -0.00613 -0.00459 0.00000 0.34596 38 A22 -0.04667 0.01037 -0.00021 0.35649 39 A23 -0.01481 -0.00903 0.00000 0.38738 40 A24 -0.02155 0.00119 0.00000 0.40708 41 A25 0.10919 0.00841 0.00000 0.42200 42 A26 0.04390 0.00996 -0.00045 0.43777 43 A27 -0.00003 -0.01351 0.000001000.00000 44 A28 0.10919 -0.00841 0.000001000.00000 45 A29 0.04390 -0.00996 0.000001000.00000 46 A30 -0.00003 0.01351 0.000001000.00000 47 D1 0.16419 -0.08316 0.000001000.00000 48 D2 0.16290 -0.08218 0.000001000.00000 49 D3 -0.00578 -0.08845 0.000001000.00000 50 D4 -0.00708 -0.08748 0.000001000.00000 51 D5 0.05430 -0.09647 0.000001000.00000 52 D6 0.16419 -0.08316 0.000001000.00000 53 D7 -0.00578 -0.08845 0.000001000.00000 54 D8 0.05301 -0.09550 0.000001000.00000 55 D9 0.16290 -0.08218 0.000001000.00000 56 D10 -0.00708 -0.08748 0.000001000.00000 57 D11 0.00000 0.20489 0.000001000.00000 58 D12 -0.00238 0.21170 0.000001000.00000 59 D13 0.01456 0.20838 0.000001000.00000 60 D14 -0.01456 0.20838 0.000001000.00000 61 D15 -0.01694 0.21519 0.000001000.00000 62 D16 0.00000 0.21187 0.000001000.00000 63 D17 0.00238 0.21170 0.000001000.00000 64 D18 0.00000 0.21851 0.000001000.00000 65 D19 0.01694 0.21519 0.000001000.00000 66 D20 -0.05430 -0.09647 0.000001000.00000 67 D21 -0.05301 -0.09550 0.000001000.00000 68 D22 0.00578 -0.08845 0.000001000.00000 69 D23 0.00708 -0.08748 0.000001000.00000 70 D24 -0.16419 -0.08316 0.000001000.00000 71 D25 -0.16290 -0.08218 0.000001000.00000 72 D26 -0.16419 -0.08316 0.000001000.00000 73 D27 0.00578 -0.08845 0.000001000.00000 74 D28 -0.16290 -0.08218 0.000001000.00000 75 D29 0.00708 -0.08748 0.000001000.00000 76 D30 0.05430 -0.09647 0.000001000.00000 77 D31 0.05301 -0.09550 0.000001000.00000 78 D32 0.00000 0.20489 0.000001000.00000 79 D33 0.01456 0.20838 0.000001000.00000 80 D34 -0.00238 0.21170 0.000001000.00000 81 D35 -0.01456 0.20838 0.000001000.00000 82 D36 0.00000 0.21187 0.000001000.00000 83 D37 -0.01694 0.21519 0.000001000.00000 84 D38 0.00238 0.21170 0.000001000.00000 85 D39 0.01694 0.21519 0.000001000.00000 86 D40 0.00000 0.21851 0.000001000.00000 87 D41 -0.05430 -0.09647 0.000001000.00000 88 D42 -0.05301 -0.09550 0.000001000.00000 RFO step: Lambda0=5.757723613D-03 Lambda=-2.21068541D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333164 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 -0.00020 0.00000 -0.00090 -0.00081 2.63421 R2 2.05482 -0.00011 0.00000 -0.00036 0.00013 2.05495 R3 2.05383 0.00012 0.00000 0.00028 -0.00038 2.05345 R4 2.63503 -0.00020 0.00000 -0.00089 -0.00081 2.63421 R5 2.06225 -0.00013 0.00000 0.00017 0.00017 2.06242 R6 4.13035 0.00050 0.00000 0.01422 0.01413 4.14448 R7 2.05482 -0.00011 0.00000 -0.00036 0.00013 2.05495 R8 2.05383 0.00012 0.00000 0.00028 -0.00038 2.05345 R9 2.63503 -0.00020 0.00000 -0.00090 -0.00081 2.63421 R10 2.05383 0.00012 0.00000 0.00028 -0.00038 2.05345 R11 2.05482 -0.00011 0.00000 -0.00036 0.00013 2.05495 R12 2.63503 -0.00020 0.00000 -0.00089 -0.00081 2.63421 R13 2.06225 -0.00013 0.00000 0.00017 0.00017 2.06242 R14 2.05482 -0.00011 0.00000 -0.00036 0.00013 2.05495 R15 2.05383 0.00012 0.00000 0.00028 -0.00038 2.05345 R16 4.13035 0.00050 0.00000 0.01422 0.01413 4.14448 A1 2.08642 0.00005 0.00000 -0.00013 -0.00066 2.08577 A2 2.07391 -0.00002 0.00000 0.00164 0.00203 2.07595 A3 1.99407 0.00002 0.00000 0.00047 0.00059 1.99466 A4 2.12862 0.00032 0.00000 0.00308 0.00283 2.13145 A5 2.04467 -0.00015 0.00000 -0.00006 0.00007 2.04474 A6 2.04467 -0.00015 0.00000 -0.00004 0.00007 2.04474 A7 1.81187 -0.00004 0.00000 -0.00166 -0.00166 1.81021 A8 2.08642 0.00005 0.00000 -0.00016 -0.00066 2.08577 A9 2.07391 -0.00002 0.00000 0.00167 0.00203 2.07595 A10 1.78040 0.00009 0.00000 -0.00001 -0.00014 1.78026 A11 1.58897 -0.00016 0.00000 -0.00194 -0.00174 1.58723 A12 1.99407 0.00002 0.00000 0.00046 0.00059 1.99466 A13 1.81187 -0.00004 0.00000 -0.00169 -0.00166 1.81021 A14 1.58897 -0.00016 0.00000 -0.00189 -0.00174 1.58723 A15 1.78040 0.00009 0.00000 -0.00005 -0.00014 1.78026 A16 2.07391 -0.00002 0.00000 0.00164 0.00203 2.07595 A17 2.08642 0.00005 0.00000 -0.00013 -0.00066 2.08577 A18 1.99407 0.00002 0.00000 0.00047 0.00059 1.99466 A19 2.12862 0.00032 0.00000 0.00308 0.00283 2.13145 A20 2.04467 -0.00015 0.00000 -0.00006 0.00007 2.04474 A21 2.04467 -0.00015 0.00000 -0.00004 0.00007 2.04474 A22 2.08642 0.00005 0.00000 -0.00016 -0.00066 2.08577 A23 2.07391 -0.00002 0.00000 0.00167 0.00203 2.07595 A24 1.99407 0.00002 0.00000 0.00046 0.00059 1.99466 A25 1.81187 -0.00004 0.00000 -0.00169 -0.00166 1.81021 A26 1.78040 0.00009 0.00000 -0.00005 -0.00014 1.78026 A27 1.58897 -0.00016 0.00000 -0.00189 -0.00174 1.58723 A28 1.81187 -0.00004 0.00000 -0.00166 -0.00166 1.81021 A29 1.78040 0.00009 0.00000 -0.00001 -0.00014 1.78026 A30 1.58897 -0.00016 0.00000 -0.00194 -0.00174 1.58723 D1 3.07835 0.00002 0.00000 0.00062 0.00021 3.07856 D2 0.32794 -0.00002 0.00000 -0.00789 -0.00840 0.31954 D3 -0.61646 0.00013 0.00000 0.00467 0.00428 -0.61219 D4 2.91632 0.00009 0.00000 -0.00385 -0.00433 2.91198 D5 -1.11165 0.00009 0.00000 -0.00160 -0.00190 -1.11355 D6 -3.07835 -0.00002 0.00000 -0.00031 -0.00021 -3.07856 D7 0.61646 -0.00013 0.00000 -0.00434 -0.00428 0.61219 D8 1.63875 0.00013 0.00000 0.00692 0.00671 1.64546 D9 -0.32794 0.00002 0.00000 0.00820 0.00840 -0.31954 D10 -2.91632 -0.00009 0.00000 0.00418 0.00433 -2.91198 D11 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D12 2.09563 -0.00007 0.00000 0.00049 0.00134 2.09697 D13 -2.17904 -0.00008 0.00000 0.00050 0.00151 -2.17753 D14 2.17904 0.00008 0.00000 -0.00128 -0.00151 2.17753 D15 -2.00852 0.00001 0.00000 -0.00041 -0.00016 -2.00868 D16 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D17 -2.09563 0.00007 0.00000 -0.00128 -0.00134 -2.09697 D18 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D19 2.00852 -0.00001 0.00000 -0.00040 0.00016 2.00868 D20 1.11165 -0.00009 0.00000 0.00196 0.00190 1.11355 D21 -1.63875 -0.00013 0.00000 -0.00656 -0.00671 -1.64546 D22 -0.61646 0.00013 0.00000 0.00467 0.00428 -0.61219 D23 2.91632 0.00009 0.00000 -0.00385 -0.00433 2.91198 D24 3.07835 0.00002 0.00000 0.00062 0.00021 3.07856 D25 0.32794 -0.00002 0.00000 -0.00789 -0.00840 0.31954 D26 -3.07835 -0.00002 0.00000 -0.00031 -0.00021 -3.07856 D27 0.61646 -0.00013 0.00000 -0.00434 -0.00428 0.61219 D28 -0.32794 0.00002 0.00000 0.00820 0.00840 -0.31954 D29 -2.91632 -0.00009 0.00000 0.00418 0.00433 -2.91198 D30 1.11165 -0.00009 0.00000 0.00196 0.00190 1.11355 D31 -1.63875 -0.00013 0.00000 -0.00656 -0.00671 -1.64546 D32 0.00000 0.00000 0.00000 -0.00038 0.00000 0.00000 D33 2.17904 0.00008 0.00000 -0.00128 -0.00151 2.17753 D34 -2.09563 0.00007 0.00000 -0.00128 -0.00134 -2.09697 D35 -2.17904 -0.00008 0.00000 0.00050 0.00151 -2.17753 D36 0.00000 0.00000 0.00000 -0.00040 0.00000 0.00000 D37 2.00852 -0.00001 0.00000 -0.00040 0.00016 2.00868 D38 2.09563 -0.00007 0.00000 0.00049 0.00134 2.09697 D39 -2.00852 0.00001 0.00000 -0.00041 -0.00016 -2.00868 D40 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D41 -1.11165 0.00009 0.00000 -0.00160 -0.00190 -1.11355 D42 1.63875 0.00013 0.00000 0.00692 0.00671 1.64546 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.012039 0.001800 NO RMS Displacement 0.003391 0.001200 NO Predicted change in Energy=-1.025091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265738 -2.012129 -0.134881 2 6 0 -1.090861 -0.847098 -0.880037 3 6 0 -0.502378 0.295989 -0.341356 4 6 0 -1.891385 0.897350 1.245777 5 6 0 -2.898572 -0.064461 1.185523 6 6 0 -2.654744 -1.410767 1.452251 7 1 0 -3.458374 -2.133986 1.335431 8 1 0 -1.925477 -1.672211 2.214224 9 1 0 -3.778837 0.173004 0.585636 10 1 0 -1.109777 0.794164 1.993593 11 1 0 -2.115742 1.925637 0.972274 12 1 0 -0.440315 1.200271 -0.942134 13 1 0 0.301854 0.183008 0.380609 14 1 0 -1.732368 -0.713002 -1.752740 15 1 0 -1.782947 -2.859352 -0.578977 16 1 0 -0.513846 -2.283368 0.601241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393964 0.000000 3 C 2.439827 1.393964 0.000000 4 C 3.280658 2.864092 2.193163 0.000000 5 C 2.864092 2.854274 2.864092 1.393964 0.000000 6 C 2.193163 2.864092 3.280658 2.439827 1.393964 7 H 2.642786 3.488481 4.177834 3.413575 2.149136 8 H 2.463554 3.309358 3.525622 2.746216 2.142429 9 H 3.407289 3.227077 3.407289 2.126721 1.091385 10 H 3.525622 3.309358 2.463554 1.086640 2.142429 11 H 4.177834 3.488481 2.642786 1.087434 2.149136 12 H 3.413575 2.149136 1.087434 2.642786 3.488481 13 H 2.746216 2.142429 1.086640 2.463554 3.309358 14 H 2.126721 1.091385 2.126721 3.407289 3.227077 15 H 1.087434 2.149136 3.413575 4.177834 3.488481 16 H 1.086640 2.142429 2.746216 3.525622 3.309358 6 7 8 9 10 6 C 0.000000 7 H 1.087434 0.000000 8 H 1.086640 1.826277 0.000000 9 H 2.126721 2.446854 3.080920 0.000000 10 H 2.746216 3.810925 2.607116 3.080920 0.000000 11 H 3.413575 4.291279 3.810925 2.446854 1.826277 12 H 4.177834 5.041155 4.518789 3.812491 3.038354 13 H 3.525622 4.518789 3.430012 4.085851 2.228885 14 H 3.407289 3.812491 4.085851 3.231261 4.085851 15 H 2.642786 2.645405 3.038354 3.812491 4.518789 16 H 2.463554 3.038354 2.228885 4.085851 3.430012 11 12 13 14 15 11 H 0.000000 12 H 2.645405 0.000000 13 H 3.038354 1.826277 0.000000 14 H 3.812491 2.446854 3.080920 0.000000 15 H 5.041155 4.291279 3.810925 2.446854 0.000000 16 H 4.518789 3.810925 2.607116 3.080920 1.826277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219914 1.096581 0.177033 2 6 0 0.000000 1.427137 -0.410913 3 6 0 -1.219914 1.096581 0.177033 4 6 0 -1.219914 -1.096581 0.177033 5 6 0 0.000000 -1.427137 -0.410913 6 6 0 1.219914 -1.096581 0.177033 7 1 0 2.145640 -1.322703 -0.346812 8 1 0 1.303558 -1.114443 1.260302 9 1 0 0.000000 -1.615630 -1.485898 10 1 0 -1.303558 -1.114443 1.260302 11 1 0 -2.145640 -1.322703 -0.346812 12 1 0 -2.145640 1.322703 -0.346812 13 1 0 -1.303558 1.114443 1.260302 14 1 0 0.000000 1.615630 -1.485898 15 1 0 2.145640 1.322703 -0.346812 16 1 0 1.303558 1.114443 1.260302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435941 3.5890463 2.2892227 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 225.3786001642 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543071173 A.U. after 7 cycles Convg = 0.9949D-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 -0.000138939 -0.000362307 -0.000918586 2 6 0.000193691 -0.000037780 0.000293763 3 6 0.000054093 0.000221351 -0.000970798 4 6 -0.000802308 0.000592125 0.000007760 5 6 0.000294464 -0.000081409 0.000178616 6 6 -0.000995340 0.000008467 0.000059971 7 1 0.000174013 0.000055886 0.000107792 8 1 0.000392081 0.000017521 -0.000062782 9 1 0.000273864 -0.000098885 -0.000092897 10 1 0.000301623 -0.000255992 -0.000038314 11 1 0.000112570 -0.000129895 0.000124411 12 1 0.000091190 -0.000120638 0.000148840 13 1 -0.000064379 -0.000097534 0.000379893 14 1 -0.000065336 0.000047970 0.000294686 15 1 0.000152633 0.000065142 0.000132221 16 1 0.000026080 0.000175979 0.000355426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995340 RMS 0.000329987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214895 RMS 0.000119982 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 10 11 12 13 14 15 16 Eigenvalues --- 0.00575 0.00873 0.01390 0.01468 0.01987 Eigenvalues --- 0.03972 0.04037 0.05220 0.05347 0.05759 Eigenvalues --- 0.06310 0.06453 0.06620 0.06730 0.07013 Eigenvalues --- 0.07789 0.08175 0.08313 0.08540 0.08748 Eigenvalues --- 0.09496 0.09901 0.12384 0.14920 0.14945 Eigenvalues --- 0.15968 0.19157 0.19323 0.34403 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34520 0.34596 0.35425 0.38748 0.40716 Eigenvalues --- 0.42206 0.432451000.000001000.000001000.00000 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 -0.01036 0.00905 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00448 -0.00448 -0.00838 0.01036 -0.00905 A10 A11 A12 A13 A14 1 -0.01000 0.01353 0.00118 0.00838 -0.01353 A15 A16 A17 A18 A19 1 0.01000 0.00905 -0.01036 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00448 -0.00448 0.01036 -0.00905 0.00118 A25 A26 A27 A28 A29 1 0.00838 0.01000 -0.01353 -0.00838 -0.01000 A30 D1 D2 D3 D4 1 0.01353 -0.08304 -0.08211 -0.08829 -0.08736 D5 D6 D7 D8 D9 1 -0.09637 -0.08304 -0.08829 -0.09545 -0.08211 D10 D11 D12 D13 D14 1 -0.08736 0.20492 0.21175 0.20843 0.20843 D15 D16 D17 D18 D19 1 0.21526 0.21195 0.21175 0.21858 0.21526 D20 D21 D22 D23 D24 1 -0.09637 -0.09545 -0.08829 -0.08736 -0.08304 D25 D26 D27 D28 D29 1 -0.08211 -0.08304 -0.08829 -0.08211 -0.08736 D30 D31 D32 D33 D34 1 -0.09637 -0.09545 0.20492 0.20843 0.21175 D35 D36 D37 D38 D39 1 0.20843 0.21195 0.21526 0.21175 0.21526 D40 D41 D42 1 0.21858 -0.09637 -0.09545 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05293 0.00286 0.00000 0.00575 2 R2 0.00411 0.00000 0.00040 0.00873 3 R3 0.00303 0.00000 0.00000 0.01390 4 R4 -0.05293 -0.00286 -0.00019 0.01468 5 R5 0.00000 0.00000 0.00000 0.01987 6 R6 0.58414 0.00000 0.00000 0.03972 7 R7 -0.00411 0.00000 0.00000 0.04037 8 R8 -0.00303 0.00000 0.00000 0.05220 9 R9 -0.05293 0.00286 0.00000 0.05347 10 R10 -0.00303 0.00000 -0.00015 0.05759 11 R11 -0.00411 0.00000 0.00000 0.06310 12 R12 0.05293 -0.00286 0.00000 0.06453 13 R13 0.00000 0.00000 0.00000 0.06620 14 R14 0.00411 0.00000 0.00000 0.06730 15 R15 0.00303 0.00000 -0.00005 0.07013 16 R16 -0.58414 0.00000 0.00000 0.07789 17 A1 -0.04644 -0.01036 0.00000 0.08175 18 A2 -0.01457 0.00905 0.00000 0.08313 19 A3 -0.02138 -0.00118 -0.00021 0.08540 20 A4 0.00000 0.00000 0.00000 0.08748 21 A5 -0.00617 0.00448 0.00028 0.09496 22 A6 0.00617 -0.00448 0.00000 0.09901 23 A7 -0.10923 -0.00838 -0.00046 0.12384 24 A8 0.04644 0.01036 0.00000 0.14920 25 A9 0.01457 -0.00905 0.00000 0.14945 26 A10 -0.04404 -0.01000 0.00000 0.15968 27 A11 0.00027 0.01353 0.00051 0.19157 28 A12 0.02138 0.00118 0.00000 0.19323 29 A13 -0.10923 0.00838 -0.00011 0.34403 30 A14 0.00027 -0.01353 0.00000 0.34436 31 A15 -0.04404 0.01000 0.00000 0.34436 32 A16 0.01457 0.00905 0.00000 0.34436 33 A17 0.04644 -0.01036 0.00000 0.34443 34 A18 0.02138 -0.00118 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00617 0.00448 0.00058 0.34520 37 A21 -0.00617 -0.00448 0.00000 0.34596 38 A22 -0.04644 0.01036 -0.00025 0.35425 39 A23 -0.01457 -0.00905 0.00000 0.38748 40 A24 -0.02138 0.00118 0.00000 0.40716 41 A25 0.10923 0.00838 0.00000 0.42206 42 A26 0.04404 0.01000 -0.00019 0.43245 43 A27 -0.00027 -0.01353 0.000001000.00000 44 A28 0.10923 -0.00838 0.000001000.00000 45 A29 0.04404 -0.01000 0.000001000.00000 46 A30 -0.00027 0.01353 0.000001000.00000 47 D1 0.16419 -0.08304 0.000001000.00000 48 D2 0.16292 -0.08211 0.000001000.00000 49 D3 -0.00593 -0.08829 0.000001000.00000 50 D4 -0.00721 -0.08736 0.000001000.00000 51 D5 0.05419 -0.09637 0.000001000.00000 52 D6 0.16419 -0.08304 0.000001000.00000 53 D7 -0.00593 -0.08829 0.000001000.00000 54 D8 0.05291 -0.09545 0.000001000.00000 55 D9 0.16292 -0.08211 0.000001000.00000 56 D10 -0.00721 -0.08736 0.000001000.00000 57 D11 0.00000 0.20492 0.000001000.00000 58 D12 -0.00231 0.21175 0.000001000.00000 59 D13 0.01457 0.20843 0.000001000.00000 60 D14 -0.01457 0.20843 0.000001000.00000 61 D15 -0.01688 0.21526 0.000001000.00000 62 D16 0.00000 0.21195 0.000001000.00000 63 D17 0.00231 0.21175 0.000001000.00000 64 D18 0.00000 0.21858 0.000001000.00000 65 D19 0.01688 0.21526 0.000001000.00000 66 D20 -0.05419 -0.09637 0.000001000.00000 67 D21 -0.05291 -0.09545 0.000001000.00000 68 D22 0.00593 -0.08829 0.000001000.00000 69 D23 0.00721 -0.08736 0.000001000.00000 70 D24 -0.16419 -0.08304 0.000001000.00000 71 D25 -0.16292 -0.08211 0.000001000.00000 72 D26 -0.16419 -0.08304 0.000001000.00000 73 D27 0.00593 -0.08829 0.000001000.00000 74 D28 -0.16292 -0.08211 0.000001000.00000 75 D29 0.00721 -0.08736 0.000001000.00000 76 D30 0.05419 -0.09637 0.000001000.00000 77 D31 0.05291 -0.09545 0.000001000.00000 78 D32 0.00000 0.20492 0.000001000.00000 79 D33 0.01457 0.20843 0.000001000.00000 80 D34 -0.00231 0.21175 0.000001000.00000 81 D35 -0.01457 0.20843 0.000001000.00000 82 D36 0.00000 0.21195 0.000001000.00000 83 D37 -0.01688 0.21526 0.000001000.00000 84 D38 0.00231 0.21175 0.000001000.00000 85 D39 0.01688 0.21526 0.000001000.00000 86 D40 0.00000 0.21858 0.000001000.00000 87 D41 -0.05419 -0.09637 0.000001000.00000 88 D42 -0.05291 -0.09545 0.000001000.00000 RFO step: Lambda0=5.750399389D-03 Lambda=-2.71878435D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284366 RMS(Int)= 0.00001229 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63421 -0.00009 0.00000 -0.00110 -0.00095 2.63326 R2 2.05495 -0.00018 0.00000 -0.00073 0.00015 2.05511 R3 2.05345 0.00021 0.00000 0.00045 -0.00073 2.05272 R4 2.63421 -0.00009 0.00000 -0.00108 -0.00095 2.63326 R5 2.06242 -0.00019 0.00000 -0.00019 -0.00019 2.06223 R6 4.14448 0.00020 0.00000 0.02032 0.02017 4.16465 R7 2.05495 -0.00018 0.00000 -0.00073 0.00015 2.05511 R8 2.05345 0.00021 0.00000 0.00045 -0.00073 2.05272 R9 2.63421 -0.00009 0.00000 -0.00110 -0.00095 2.63326 R10 2.05345 0.00021 0.00000 0.00045 -0.00073 2.05272 R11 2.05495 -0.00018 0.00000 -0.00073 0.00015 2.05511 R12 2.63421 -0.00009 0.00000 -0.00108 -0.00095 2.63326 R13 2.06242 -0.00019 0.00000 -0.00019 -0.00019 2.06223 R14 2.05495 -0.00018 0.00000 -0.00073 0.00015 2.05511 R15 2.05345 0.00021 0.00000 0.00045 -0.00073 2.05272 R16 4.14448 0.00020 0.00000 0.02032 0.02017 4.16465 A1 2.08577 0.00011 0.00000 0.00256 0.00160 2.08736 A2 2.07595 -0.00006 0.00000 0.00114 0.00183 2.07777 A3 1.99466 0.00003 0.00000 0.00195 0.00214 1.99680 A4 2.13145 0.00018 0.00000 0.00165 0.00121 2.13266 A5 2.04474 -0.00009 0.00000 0.00005 0.00029 2.04503 A6 2.04474 -0.00009 0.00000 0.00008 0.00029 2.04503 A7 1.81021 -0.00002 0.00000 -0.00388 -0.00389 1.80632 A8 2.08577 0.00011 0.00000 0.00249 0.00160 2.08736 A9 2.07595 -0.00006 0.00000 0.00120 0.00183 2.07777 A10 1.78026 0.00003 0.00000 -0.00327 -0.00348 1.77678 A11 1.58723 -0.00018 0.00000 -0.00356 -0.00319 1.58404 A12 1.99466 0.00003 0.00000 0.00194 0.00214 1.99680 A13 1.81021 -0.00002 0.00000 -0.00393 -0.00389 1.80632 A14 1.58723 -0.00018 0.00000 -0.00347 -0.00319 1.58404 A15 1.78026 0.00003 0.00000 -0.00333 -0.00348 1.77678 A16 2.07595 -0.00006 0.00000 0.00114 0.00183 2.07777 A17 2.08577 0.00011 0.00000 0.00256 0.00160 2.08736 A18 1.99466 0.00003 0.00000 0.00195 0.00214 1.99680 A19 2.13145 0.00018 0.00000 0.00165 0.00121 2.13266 A20 2.04474 -0.00009 0.00000 0.00005 0.00029 2.04503 A21 2.04474 -0.00009 0.00000 0.00008 0.00029 2.04503 A22 2.08577 0.00011 0.00000 0.00249 0.00160 2.08736 A23 2.07595 -0.00006 0.00000 0.00120 0.00183 2.07777 A24 1.99466 0.00003 0.00000 0.00194 0.00214 1.99680 A25 1.81021 -0.00002 0.00000 -0.00393 -0.00389 1.80632 A26 1.78026 0.00003 0.00000 -0.00333 -0.00348 1.77678 A27 1.58723 -0.00018 0.00000 -0.00347 -0.00319 1.58404 A28 1.81021 -0.00002 0.00000 -0.00388 -0.00389 1.80632 A29 1.78026 0.00003 0.00000 -0.00327 -0.00348 1.77678 A30 1.58723 -0.00018 0.00000 -0.00356 -0.00319 1.58404 D1 3.07856 0.00001 0.00000 0.00199 0.00125 3.07980 D2 0.31954 0.00004 0.00000 -0.00323 -0.00412 0.31542 D3 -0.61219 0.00018 0.00000 0.01380 0.01311 -0.59908 D4 2.91198 0.00021 0.00000 0.00858 0.00774 2.91972 D5 -1.11355 0.00007 0.00000 -0.00706 -0.00759 -1.12114 D6 -3.07856 -0.00001 0.00000 -0.00144 -0.00125 -3.07980 D7 0.61219 -0.00018 0.00000 -0.01321 -0.01311 0.59908 D8 1.64546 0.00004 0.00000 -0.00184 -0.00222 1.64325 D9 -0.31954 -0.00004 0.00000 0.00377 0.00412 -0.31542 D10 -2.91198 -0.00021 0.00000 -0.00800 -0.00774 -2.91972 D11 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D12 2.09697 -0.00012 0.00000 -0.00113 0.00037 2.09734 D13 -2.17753 -0.00013 0.00000 -0.00036 0.00141 -2.17613 D14 2.17753 0.00013 0.00000 -0.00102 -0.00141 2.17613 D15 -2.00868 0.00001 0.00000 -0.00147 -0.00104 -2.00972 D16 0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 D17 -2.09697 0.00012 0.00000 -0.00027 -0.00037 -2.09734 D18 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D19 2.00868 -0.00001 0.00000 0.00005 0.00104 2.00972 D20 1.11355 -0.00007 0.00000 0.00770 0.00759 1.12114 D21 -1.64546 -0.00004 0.00000 0.00248 0.00222 -1.64325 D22 -0.61219 0.00018 0.00000 0.01380 0.01311 -0.59908 D23 2.91198 0.00021 0.00000 0.00858 0.00774 2.91972 D24 3.07856 0.00001 0.00000 0.00199 0.00125 3.07980 D25 0.31954 0.00004 0.00000 -0.00323 -0.00412 0.31542 D26 -3.07856 -0.00001 0.00000 -0.00144 -0.00125 -3.07980 D27 0.61219 -0.00018 0.00000 -0.01321 -0.01311 0.59908 D28 -0.31954 -0.00004 0.00000 0.00377 0.00412 -0.31542 D29 -2.91198 -0.00021 0.00000 -0.00800 -0.00774 -2.91972 D30 1.11355 -0.00007 0.00000 0.00770 0.00759 1.12114 D31 -1.64546 -0.00004 0.00000 0.00248 0.00222 -1.64325 D32 0.00000 0.00000 0.00000 -0.00068 0.00000 0.00000 D33 2.17753 0.00013 0.00000 -0.00102 -0.00141 2.17613 D34 -2.09697 0.00012 0.00000 -0.00027 -0.00037 -2.09734 D35 -2.17753 -0.00013 0.00000 -0.00036 0.00141 -2.17613 D36 0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 D37 2.00868 -0.00001 0.00000 0.00005 0.00104 2.00972 D38 2.09697 -0.00012 0.00000 -0.00113 0.00037 2.09734 D39 -2.00868 0.00001 0.00000 -0.00147 -0.00104 -2.00972 D40 0.00000 0.00000 0.00000 -0.00072 0.00000 0.00000 D41 -1.11355 0.00007 0.00000 -0.00706 -0.00759 -1.12114 D42 1.64546 0.00004 0.00000 -0.00184 -0.00222 1.64325 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008030 0.001800 NO RMS Displacement 0.002756 0.001200 NO Predicted change in Energy=-1.119976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261950 -2.013658 -0.138362 2 6 0 -1.091821 -0.846858 -0.880903 3 6 0 -0.498612 0.294397 -0.344831 4 6 0 -1.894378 0.898685 1.250026 5 6 0 -2.899472 -0.064247 1.184589 6 6 0 -2.657717 -1.409369 1.456495 7 1 0 -3.459618 -2.134137 1.336675 8 1 0 -1.926125 -1.670787 2.215691 9 1 0 -3.777692 0.172257 0.581515 10 1 0 -1.111063 0.793658 1.995233 11 1 0 -2.116588 1.926691 0.973410 12 1 0 -0.439074 1.200422 -0.943381 13 1 0 0.302927 0.181480 0.379553 14 1 0 -1.736178 -0.711604 -1.751198 15 1 0 -1.782105 -2.860406 -0.580117 16 1 0 -0.512135 -2.282965 0.600012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393461 0.000000 3 C 2.439761 1.393461 0.000000 4 C 3.287754 2.869125 2.203837 0.000000 5 C 2.869125 2.854180 2.869125 1.393461 0.000000 6 C 2.203837 2.869125 3.287754 2.439761 1.393461 7 H 2.649527 3.490158 4.182439 3.414014 2.149730 8 H 2.469869 3.311166 3.529308 2.745124 2.142790 9 H 3.409605 3.223534 3.409605 2.126377 1.091285 10 H 3.529308 3.311166 2.469869 1.086253 2.142790 11 H 4.182439 3.490158 2.649527 1.087516 2.149730 12 H 3.414014 2.149730 1.087516 2.649527 3.490158 13 H 2.745124 2.142790 1.086253 2.469869 3.311166 14 H 2.126377 1.091285 2.126377 3.409605 3.223534 15 H 1.087516 2.149730 3.414014 4.182439 3.490158 16 H 1.086253 2.142790 2.745124 3.529308 3.311166 6 7 8 9 10 6 C 0.000000 7 H 1.087516 0.000000 8 H 1.086253 1.827283 0.000000 9 H 2.126377 2.447630 3.081501 0.000000 10 H 2.745124 3.810694 2.605075 3.081501 0.000000 11 H 3.414014 4.292554 3.810694 2.447630 1.827283 12 H 4.182439 5.043969 4.520498 3.811667 3.041789 13 H 3.529308 4.520498 3.430884 4.085624 2.232611 14 H 3.409605 3.811667 4.085624 3.223436 4.085624 15 H 2.649527 2.648699 3.041789 3.811667 4.520498 16 H 2.469869 3.041789 2.232611 4.085624 3.430884 11 12 13 14 15 11 H 0.000000 12 H 2.648699 0.000000 13 H 3.041789 1.827283 0.000000 14 H 3.811667 2.447630 3.081501 0.000000 15 H 5.043969 4.292554 3.810694 2.447630 0.000000 16 H 4.520498 3.810694 2.605075 3.081501 1.827283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219880 1.101918 0.177700 2 6 0 0.000000 1.427090 -0.412121 3 6 0 -1.219880 1.101918 0.177700 4 6 0 -1.219880 -1.101918 0.177700 5 6 0 0.000000 -1.427090 -0.412121 6 6 0 1.219880 -1.101918 0.177700 7 1 0 2.146277 -1.324350 -0.346708 8 1 0 1.302537 -1.116305 1.260708 9 1 0 0.000000 -1.611718 -1.487675 10 1 0 -1.302537 -1.116305 1.260708 11 1 0 -2.146277 -1.324350 -0.346708 12 1 0 -2.146277 1.324350 -0.346708 13 1 0 -1.302537 1.116305 1.260708 14 1 0 0.000000 1.611718 -1.487675 15 1 0 2.146277 1.324350 -0.346708 16 1 0 1.302537 1.116305 1.260708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417922 3.5733489 2.2833764 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 225.2072440553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543083014 A.U. after 8 cycles Convg = 0.3439D-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 -0.000743340 -0.000260469 -0.000845277 2 6 0.000441023 -0.000115170 0.000343057 3 6 -0.000488381 0.000510435 -0.000914239 4 6 -0.000757346 0.000626882 -0.000606908 5 6 0.000361686 -0.000080822 0.000433709 6 6 -0.001012306 -0.000144022 -0.000537946 7 1 0.000249611 0.000160665 0.000201955 8 1 0.000433338 -0.000007912 0.000165962 9 1 0.000182627 -0.000061009 -0.000006810 10 1 0.000361971 -0.000223700 0.000185265 11 1 0.000116328 -0.000242335 0.000238005 12 1 0.000157008 -0.000259947 0.000191522 13 1 0.000163717 -0.000137867 0.000411798 14 1 0.000008687 0.000014297 0.000191941 15 1 0.000290291 0.000143053 0.000155472 16 1 0.000235084 0.000077921 0.000392494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012306 RMS 0.000393750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000409751 RMS 0.000147757 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 --- 0.00574 0.00833 0.01398 0.01567 0.01983 Eigenvalues --- 0.03984 0.04021 0.05214 0.05352 0.05759 Eigenvalues --- 0.06329 0.06436 0.06583 0.06718 0.07001 Eigenvalues --- 0.07793 0.08169 0.08306 0.08408 0.08742 Eigenvalues --- 0.09451 0.09860 0.12346 0.14949 0.14971 Eigenvalues --- 0.15905 0.19157 0.19293 0.34402 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34518 0.34596 0.35425 0.38759 0.40717 Eigenvalues --- 0.42219 0.432171000.000001000.000001000.00000 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 0.00287 0.00000 0.00000 -0.00287 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00287 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00287 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01041 0.00912 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00441 -0.00441 -0.00844 0.01041 -0.00912 A10 A11 A12 A13 A14 1 -0.01007 0.01359 0.00117 0.00844 -0.01359 A15 A16 A17 A18 A19 1 0.01007 0.00912 -0.01041 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00441 -0.00441 0.01041 -0.00912 0.00117 A25 A26 A27 A28 A29 1 0.00844 0.01007 -0.01359 -0.00844 -0.01007 A30 D1 D2 D3 D4 1 0.01359 -0.08279 -0.08189 -0.08813 -0.08723 D5 D6 D7 D8 D9 1 -0.09627 -0.08279 -0.08813 -0.09537 -0.08189 D10 D11 D12 D13 D14 1 -0.08723 0.20488 0.21179 0.20850 0.20850 D15 D16 D17 D18 D19 1 0.21541 0.21212 0.21179 0.21870 0.21541 D20 D21 D22 D23 D24 1 -0.09627 -0.09537 -0.08813 -0.08723 -0.08279 D25 D26 D27 D28 D29 1 -0.08189 -0.08279 -0.08813 -0.08189 -0.08723 D30 D31 D32 D33 D34 1 -0.09627 -0.09537 0.20488 0.20850 0.21179 D35 D36 D37 D38 D39 1 0.20850 0.21212 0.21541 0.21179 0.21541 D40 D41 D42 1 0.21870 -0.09627 -0.09537 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05297 0.00287 0.00000 0.00574 2 R2 0.00411 0.00000 0.00007 0.00833 3 R3 0.00303 0.00000 0.00000 0.01398 4 R4 -0.05297 -0.00287 0.00000 0.01567 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58401 0.00000 0.00000 0.03984 7 R7 -0.00411 0.00000 0.00000 0.04021 8 R8 -0.00303 0.00000 0.00000 0.05214 9 R9 -0.05297 0.00287 0.00000 0.05352 10 R10 -0.00303 0.00000 -0.00016 0.05759 11 R11 -0.00411 0.00000 0.00000 0.06329 12 R12 0.05297 -0.00287 0.00000 0.06436 13 R13 0.00000 0.00000 0.00000 0.06583 14 R14 0.00411 0.00000 0.00000 0.06718 15 R15 0.00303 0.00000 -0.00012 0.07001 16 R16 -0.58401 0.00000 0.00000 0.07793 17 A1 -0.04567 -0.01041 0.00000 0.08169 18 A2 -0.01392 0.00912 0.00000 0.08306 19 A3 -0.02092 -0.00117 -0.00011 0.08408 20 A4 0.00000 0.00000 0.00000 0.08742 21 A5 -0.00628 0.00441 0.00025 0.09451 22 A6 0.00628 -0.00441 0.00000 0.09860 23 A7 -0.10921 -0.00844 -0.00054 0.12346 24 A8 0.04567 0.01041 0.00000 0.14949 25 A9 0.01392 -0.00912 0.00000 0.14971 26 A10 -0.04389 -0.01007 0.00000 0.15905 27 A11 0.00034 0.01359 0.00059 0.19157 28 A12 0.02092 0.00117 0.00000 0.19293 29 A13 -0.10921 0.00844 -0.00016 0.34402 30 A14 0.00034 -0.01359 0.00000 0.34436 31 A15 -0.04389 0.01007 0.00000 0.34436 32 A16 0.01392 0.00912 0.00000 0.34436 33 A17 0.04567 -0.01041 0.00000 0.34443 34 A18 0.02092 -0.00117 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00628 0.00441 0.00104 0.34518 37 A21 -0.00628 -0.00441 0.00000 0.34596 38 A22 -0.04567 0.01041 -0.00014 0.35425 39 A23 -0.01392 -0.00912 0.00000 0.38759 40 A24 -0.02092 0.00117 0.00000 0.40717 41 A25 0.10921 0.00844 0.00000 0.42219 42 A26 0.04389 0.01007 -0.00017 0.43217 43 A27 -0.00034 -0.01359 0.000001000.00000 44 A28 0.10921 -0.00844 0.000001000.00000 45 A29 0.04389 -0.01007 0.000001000.00000 46 A30 -0.00034 0.01359 0.000001000.00000 47 D1 0.16448 -0.08279 0.000001000.00000 48 D2 0.16320 -0.08189 0.000001000.00000 49 D3 -0.00604 -0.08813 0.000001000.00000 50 D4 -0.00731 -0.08723 0.000001000.00000 51 D5 0.05430 -0.09627 0.000001000.00000 52 D6 0.16448 -0.08279 0.000001000.00000 53 D7 -0.00604 -0.08813 0.000001000.00000 54 D8 0.05303 -0.09537 0.000001000.00000 55 D9 0.16320 -0.08189 0.000001000.00000 56 D10 -0.00731 -0.08723 0.000001000.00000 57 D11 0.00000 0.20488 0.000001000.00000 58 D12 -0.00233 0.21179 0.000001000.00000 59 D13 0.01431 0.20850 0.000001000.00000 60 D14 -0.01431 0.20850 0.000001000.00000 61 D15 -0.01664 0.21541 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00233 0.21179 0.000001000.00000 64 D18 0.00000 0.21870 0.000001000.00000 65 D19 0.01664 0.21541 0.000001000.00000 66 D20 -0.05430 -0.09627 0.000001000.00000 67 D21 -0.05303 -0.09537 0.000001000.00000 68 D22 0.00604 -0.08813 0.000001000.00000 69 D23 0.00731 -0.08723 0.000001000.00000 70 D24 -0.16448 -0.08279 0.000001000.00000 71 D25 -0.16320 -0.08189 0.000001000.00000 72 D26 -0.16448 -0.08279 0.000001000.00000 73 D27 0.00604 -0.08813 0.000001000.00000 74 D28 -0.16320 -0.08189 0.000001000.00000 75 D29 0.00731 -0.08723 0.000001000.00000 76 D30 0.05430 -0.09627 0.000001000.00000 77 D31 0.05303 -0.09537 0.000001000.00000 78 D32 0.00000 0.20488 0.000001000.00000 79 D33 0.01431 0.20850 0.000001000.00000 80 D34 -0.00233 0.21179 0.000001000.00000 81 D35 -0.01431 0.20850 0.000001000.00000 82 D36 0.00000 0.21212 0.000001000.00000 83 D37 -0.01664 0.21541 0.000001000.00000 84 D38 0.00233 0.21179 0.000001000.00000 85 D39 0.01664 0.21541 0.000001000.00000 86 D40 0.00000 0.21870 0.000001000.00000 87 D41 -0.05430 -0.09627 0.000001000.00000 88 D42 -0.05303 -0.09537 0.000001000.00000 RFO step: Lambda0=5.743651531D-03 Lambda=-9.64666237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095010 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 -0.00009 0.00000 -0.00028 -0.00026 2.63300 R2 2.05511 -0.00031 0.00000 -0.00097 -0.00079 2.05432 R3 2.05272 0.00041 0.00000 0.00120 0.00096 2.05368 R4 2.63326 -0.00009 0.00000 -0.00028 -0.00026 2.63300 R5 2.06223 -0.00016 0.00000 -0.00021 -0.00021 2.06202 R6 4.16465 0.00005 0.00000 0.00371 0.00368 4.16833 R7 2.05511 -0.00031 0.00000 -0.00097 -0.00079 2.05432 R8 2.05272 0.00041 0.00000 0.00120 0.00096 2.05368 R9 2.63326 -0.00009 0.00000 -0.00028 -0.00026 2.63300 R10 2.05272 0.00041 0.00000 0.00120 0.00096 2.05368 R11 2.05511 -0.00031 0.00000 -0.00097 -0.00079 2.05432 R12 2.63326 -0.00009 0.00000 -0.00028 -0.00026 2.63300 R13 2.06223 -0.00016 0.00000 -0.00021 -0.00021 2.06202 R14 2.05511 -0.00031 0.00000 -0.00097 -0.00079 2.05432 R15 2.05272 0.00041 0.00000 0.00120 0.00096 2.05368 R16 4.16465 0.00005 0.00000 0.00371 0.00368 4.16833 A1 2.08736 0.00009 0.00000 0.00131 0.00112 2.08848 A2 2.07777 -0.00010 0.00000 -0.00065 -0.00050 2.07727 A3 1.99680 0.00001 0.00000 0.00030 0.00034 1.99715 A4 2.13266 0.00021 0.00000 0.00099 0.00090 2.13356 A5 2.04503 -0.00011 0.00000 -0.00023 -0.00018 2.04485 A6 2.04503 -0.00011 0.00000 -0.00022 -0.00018 2.04485 A7 1.80632 0.00001 0.00000 -0.00043 -0.00044 1.80589 A8 2.08736 0.00009 0.00000 0.00130 0.00112 2.08848 A9 2.07777 -0.00010 0.00000 -0.00063 -0.00050 2.07727 A10 1.77678 0.00011 0.00000 0.00025 0.00020 1.77698 A11 1.58404 -0.00016 0.00000 -0.00187 -0.00179 1.58225 A12 1.99680 0.00001 0.00000 0.00030 0.00034 1.99715 A13 1.80632 0.00001 0.00000 -0.00045 -0.00044 1.80589 A14 1.58404 -0.00016 0.00000 -0.00185 -0.00179 1.58225 A15 1.77678 0.00011 0.00000 0.00024 0.00020 1.77698 A16 2.07777 -0.00010 0.00000 -0.00065 -0.00050 2.07727 A17 2.08736 0.00009 0.00000 0.00131 0.00112 2.08848 A18 1.99680 0.00001 0.00000 0.00030 0.00034 1.99715 A19 2.13266 0.00021 0.00000 0.00099 0.00090 2.13356 A20 2.04503 -0.00011 0.00000 -0.00023 -0.00018 2.04485 A21 2.04503 -0.00011 0.00000 -0.00022 -0.00018 2.04485 A22 2.08736 0.00009 0.00000 0.00130 0.00112 2.08848 A23 2.07777 -0.00010 0.00000 -0.00063 -0.00050 2.07727 A24 1.99680 0.00001 0.00000 0.00030 0.00034 1.99715 A25 1.80632 0.00001 0.00000 -0.00045 -0.00044 1.80589 A26 1.77678 0.00011 0.00000 0.00024 0.00020 1.77698 A27 1.58404 -0.00016 0.00000 -0.00185 -0.00179 1.58225 A28 1.80632 0.00001 0.00000 -0.00043 -0.00044 1.80589 A29 1.77678 0.00011 0.00000 0.00025 0.00020 1.77698 A30 1.58404 -0.00016 0.00000 -0.00187 -0.00179 1.58225 D1 3.07980 0.00004 0.00000 0.00106 0.00091 3.08071 D2 0.31542 0.00008 0.00000 -0.00048 -0.00066 0.31475 D3 -0.59908 0.00007 0.00000 0.00312 0.00297 -0.59610 D4 2.91972 0.00011 0.00000 0.00158 0.00140 2.92112 D5 -1.12114 0.00014 0.00000 -0.00031 -0.00042 -1.12156 D6 -3.07980 -0.00004 0.00000 -0.00095 -0.00091 -3.08071 D7 0.59908 -0.00007 0.00000 -0.00300 -0.00297 0.59610 D8 1.64325 0.00011 0.00000 0.00123 0.00115 1.64440 D9 -0.31542 -0.00008 0.00000 0.00059 0.00066 -0.31475 D10 -2.91972 -0.00011 0.00000 -0.00146 -0.00140 -2.92112 D11 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D12 2.09734 -0.00015 0.00000 -0.00141 -0.00110 2.09624 D13 -2.17613 -0.00016 0.00000 -0.00151 -0.00115 -2.17728 D14 2.17613 0.00016 0.00000 0.00123 0.00115 2.17728 D15 -2.00972 0.00001 0.00000 -0.00004 0.00005 -2.00967 D16 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D17 -2.09734 0.00015 0.00000 0.00112 0.00110 -2.09624 D18 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D19 2.00972 -0.00001 0.00000 -0.00025 -0.00005 2.00967 D20 1.12114 -0.00014 0.00000 0.00044 0.00042 1.12156 D21 -1.64325 -0.00011 0.00000 -0.00110 -0.00115 -1.64440 D22 -0.59908 0.00007 0.00000 0.00312 0.00297 -0.59610 D23 2.91972 0.00011 0.00000 0.00158 0.00140 2.92112 D24 3.07980 0.00004 0.00000 0.00106 0.00091 3.08071 D25 0.31542 0.00008 0.00000 -0.00048 -0.00066 0.31475 D26 -3.07980 -0.00004 0.00000 -0.00095 -0.00091 -3.08071 D27 0.59908 -0.00007 0.00000 -0.00300 -0.00297 0.59610 D28 -0.31542 -0.00008 0.00000 0.00059 0.00066 -0.31475 D29 -2.91972 -0.00011 0.00000 -0.00146 -0.00140 -2.92112 D30 1.12114 -0.00014 0.00000 0.00044 0.00042 1.12156 D31 -1.64325 -0.00011 0.00000 -0.00110 -0.00115 -1.64440 D32 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D33 2.17613 0.00016 0.00000 0.00123 0.00115 2.17728 D34 -2.09734 0.00015 0.00000 0.00112 0.00110 -2.09624 D35 -2.17613 -0.00016 0.00000 -0.00151 -0.00115 -2.17728 D36 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00000 D37 2.00972 -0.00001 0.00000 -0.00025 -0.00005 2.00967 D38 2.09734 -0.00015 0.00000 -0.00141 -0.00110 2.09624 D39 -2.00972 0.00001 0.00000 -0.00004 0.00005 -2.00967 D40 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D41 -1.12114 0.00014 0.00000 -0.00031 -0.00042 -1.12156 D42 1.64325 0.00011 0.00000 0.00123 0.00115 1.64440 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.002135 0.001800 NO RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-4.720374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261788 -2.014002 -0.139435 2 6 0 -1.091743 -0.846919 -0.881297 3 6 0 -0.498334 0.294401 -0.345935 4 6 0 -1.895335 0.899223 1.250331 5 6 0 -2.899839 -0.064115 1.184703 6 6 0 -2.658788 -1.409179 1.456831 7 1 0 -3.460071 -2.134135 1.337804 8 1 0 -1.925285 -1.670448 2.214960 9 1 0 -3.778406 0.172572 0.582402 10 1 0 -1.110627 0.792775 1.994610 11 1 0 -2.116893 1.927139 0.974500 12 1 0 -0.437980 1.200264 -0.943891 13 1 0 0.302136 0.181128 0.380333 14 1 0 -1.735396 -0.711936 -1.752019 15 1 0 -1.781158 -2.861010 -0.580586 16 1 0 -0.512522 -2.282095 0.600682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393326 0.000000 3 C 2.440129 1.393326 0.000000 4 C 3.289334 2.870298 2.205785 0.000000 5 C 2.870298 2.854882 2.870298 1.393326 0.000000 6 C 2.205785 2.870298 3.289334 2.440129 1.393326 7 H 2.651248 3.491463 4.183856 3.414281 2.149950 8 H 2.470108 3.310559 3.529164 2.744925 2.142776 9 H 3.411088 3.224893 3.411088 2.126055 1.091177 10 H 3.529164 3.310559 2.470108 1.086760 2.142776 11 H 4.183856 3.491463 2.651248 1.087098 2.149950 12 H 3.414281 2.149950 1.087098 2.651248 3.491463 13 H 2.744925 2.142776 1.086760 2.470108 3.310559 14 H 2.126055 1.091177 2.126055 3.411088 3.224893 15 H 1.087098 2.149950 3.414281 4.183856 3.491463 16 H 1.086760 2.142776 2.744925 3.529164 3.310559 6 7 8 9 10 6 C 0.000000 7 H 1.087098 0.000000 8 H 1.086760 1.827560 0.000000 9 H 2.126055 2.448034 3.081562 0.000000 10 H 2.744925 3.810261 2.603784 3.081562 0.000000 11 H 3.414281 4.293026 3.810261 2.448034 1.827560 12 H 4.183856 5.045531 4.520110 3.813681 3.041922 13 H 3.529164 4.520110 3.428643 4.085551 2.230673 14 H 3.411088 3.813681 4.085551 3.225797 4.085551 15 H 2.651248 2.650909 3.041922 3.813681 4.520110 16 H 2.470108 3.041922 2.230673 4.085551 3.428643 11 12 13 14 15 11 H 0.000000 12 H 2.650909 0.000000 13 H 3.041922 1.827560 0.000000 14 H 3.813681 2.448034 3.081562 0.000000 15 H 5.045531 4.293026 3.810261 2.448034 0.000000 16 H 4.520110 3.810261 2.603784 3.081562 1.827560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220064 1.102893 0.177441 2 6 0 0.000000 1.427441 -0.412024 3 6 0 -1.220064 1.102893 0.177441 4 6 0 -1.220064 -1.102893 0.177441 5 6 0 0.000000 -1.427441 -0.412024 6 6 0 1.220064 -1.102893 0.177441 7 1 0 2.146513 -1.325454 -0.345953 8 1 0 1.301892 -1.115337 1.261044 9 1 0 0.000000 -1.612899 -1.487325 10 1 0 -1.301892 -1.115337 1.261044 11 1 0 -2.146513 -1.325454 -0.345953 12 1 0 -2.146513 1.325454 -0.345953 13 1 0 -1.301892 1.115337 1.261044 14 1 0 0.000000 1.612899 -1.487325 15 1 0 2.146513 1.325454 -0.345953 16 1 0 1.301892 1.115337 1.261044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4413376 3.5700500 2.2817604 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 225.1689750806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543089117 A.U. after 7 cycles Convg = 0.6332D-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 -0.000302405 -0.000065924 -0.000296481 2 6 0.000364775 -0.000105275 0.000171770 3 6 -0.000219875 0.000183616 -0.000318803 4 6 -0.000271945 0.000206159 -0.000259307 5 6 0.000193033 -0.000030921 0.000368009 6 6 -0.000354475 -0.000043380 -0.000236984 7 1 0.000038766 0.000026311 0.000143817 8 1 0.000132817 0.000046366 -0.000032249 9 1 0.000102905 -0.000038299 -0.000047680 10 1 0.000077659 -0.000120412 -0.000017330 11 1 0.000023217 -0.000020703 0.000148023 12 1 0.000133087 -0.000068271 0.000022481 13 1 -0.000042347 -0.000068455 0.000119795 14 1 -0.000036656 0.000022123 0.000111788 15 1 0.000148636 -0.000021257 0.000018275 16 1 0.000012810 0.000098322 0.000104876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368009 RMS 0.000163654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106147 RMS 0.000066400 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 0.01239 0.01398 0.01713 0.01982 Eigenvalues --- 0.03982 0.04013 0.05205 0.05357 0.05593 Eigenvalues --- 0.06337 0.06433 0.06578 0.06713 0.06794 Eigenvalues --- 0.07792 0.08168 0.08203 0.08309 0.08748 Eigenvalues --- 0.08943 0.09858 0.10827 0.14958 0.14980 Eigenvalues --- 0.15897 0.18553 0.19293 0.34390 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.34654 0.35363 0.38761 0.40720 Eigenvalues --- 0.42221 0.430871000.000001000.000001000.00000 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 -0.01040 0.00913 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00439 -0.00439 -0.00844 0.01040 -0.00913 A10 A11 A12 A13 A14 1 -0.01007 0.01360 0.00118 0.00844 -0.01360 A15 A16 A17 A18 A19 1 0.01007 0.00913 -0.01040 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00439 -0.00439 0.01040 -0.00913 0.00118 A25 A26 A27 A28 A29 1 0.00844 0.01007 -0.01360 -0.00844 -0.01007 A30 D1 D2 D3 D4 1 0.01360 -0.08274 -0.08185 -0.08808 -0.08719 D5 D6 D7 D8 D9 1 -0.09625 -0.08274 -0.08808 -0.09536 -0.08185 D10 D11 D12 D13 D14 1 -0.08719 0.20490 0.21182 0.20851 0.20851 D15 D16 D17 D18 D19 1 0.21542 0.21211 0.21182 0.21873 0.21542 D20 D21 D22 D23 D24 1 -0.09625 -0.09536 -0.08808 -0.08719 -0.08274 D25 D26 D27 D28 D29 1 -0.08185 -0.08274 -0.08808 -0.08185 -0.08719 D30 D31 D32 D33 D34 1 -0.09625 -0.09536 0.20490 0.20851 0.21182 D35 D36 D37 D38 D39 1 0.20851 0.21211 0.21542 0.21182 0.21542 D40 D41 D42 1 0.21873 -0.09625 -0.09536 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.00286 0.00000 0.00574 2 R2 0.00411 0.00000 0.00017 0.01239 3 R3 0.00303 0.00000 0.00000 0.01398 4 R4 -0.05298 -0.00286 0.00010 0.01713 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58400 0.00000 0.00000 0.03982 7 R7 -0.00411 0.00000 0.00000 0.04013 8 R8 -0.00303 0.00000 0.00000 0.05205 9 R9 -0.05298 0.00286 0.00000 0.05357 10 R10 -0.00303 0.00000 -0.00015 0.05593 11 R11 -0.00411 0.00000 0.00000 0.06337 12 R12 0.05298 -0.00286 0.00000 0.06433 13 R13 0.00000 0.00000 0.00000 0.06578 14 R14 0.00411 0.00000 0.00000 0.06713 15 R15 0.00303 0.00000 -0.00017 0.06794 16 R16 -0.58400 0.00000 0.00000 0.07792 17 A1 -0.04565 -0.01040 0.00000 0.08168 18 A2 -0.01372 0.00913 -0.00016 0.08203 19 A3 -0.02083 -0.00118 0.00000 0.08309 20 A4 0.00000 0.00000 0.00000 0.08748 21 A5 -0.00630 0.00439 -0.00024 0.08943 22 A6 0.00630 -0.00439 0.00000 0.09858 23 A7 -0.10922 -0.00844 0.00031 0.10827 24 A8 0.04565 0.01040 0.00000 0.14958 25 A9 0.01372 -0.00913 0.00000 0.14980 26 A10 -0.04380 -0.01007 0.00000 0.15897 27 A11 0.00030 0.01360 0.00023 0.18553 28 A12 0.02083 0.00118 0.00000 0.19293 29 A13 -0.10922 0.00844 -0.00006 0.34390 30 A14 0.00030 -0.01360 0.00000 0.34436 31 A15 -0.04380 0.01007 0.00000 0.34436 32 A16 0.01372 0.00913 0.00000 0.34436 33 A17 0.04565 -0.01040 0.00000 0.34443 34 A18 0.02083 -0.00118 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00630 0.00439 0.00000 0.34596 37 A21 -0.00630 -0.00439 0.00018 0.34654 38 A22 -0.04565 0.01040 -0.00006 0.35363 39 A23 -0.01372 -0.00913 0.00000 0.38761 40 A24 -0.02083 0.00118 0.00000 0.40720 41 A25 0.10922 0.00844 0.00000 0.42221 42 A26 0.04380 0.01007 -0.00015 0.43087 43 A27 -0.00030 -0.01360 0.000001000.00000 44 A28 0.10922 -0.00844 0.000001000.00000 45 A29 0.04380 -0.01007 0.000001000.00000 46 A30 -0.00030 0.01360 0.000001000.00000 47 D1 0.16453 -0.08274 0.000001000.00000 48 D2 0.16325 -0.08185 0.000001000.00000 49 D3 -0.00605 -0.08808 0.000001000.00000 50 D4 -0.00732 -0.08719 0.000001000.00000 51 D5 0.05426 -0.09625 0.000001000.00000 52 D6 0.16453 -0.08274 0.000001000.00000 53 D7 -0.00605 -0.08808 0.000001000.00000 54 D8 0.05299 -0.09536 0.000001000.00000 55 D9 0.16325 -0.08185 0.000001000.00000 56 D10 -0.00732 -0.08719 0.000001000.00000 57 D11 0.00000 0.20490 0.000001000.00000 58 D12 -0.00226 0.21182 0.000001000.00000 59 D13 0.01436 0.20851 0.000001000.00000 60 D14 -0.01436 0.20851 0.000001000.00000 61 D15 -0.01662 0.21542 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00226 0.21182 0.000001000.00000 64 D18 0.00000 0.21873 0.000001000.00000 65 D19 0.01662 0.21542 0.000001000.00000 66 D20 -0.05426 -0.09625 0.000001000.00000 67 D21 -0.05299 -0.09536 0.000001000.00000 68 D22 0.00605 -0.08808 0.000001000.00000 69 D23 0.00732 -0.08719 0.000001000.00000 70 D24 -0.16453 -0.08274 0.000001000.00000 71 D25 -0.16325 -0.08185 0.000001000.00000 72 D26 -0.16453 -0.08274 0.000001000.00000 73 D27 0.00605 -0.08808 0.000001000.00000 74 D28 -0.16325 -0.08185 0.000001000.00000 75 D29 0.00732 -0.08719 0.000001000.00000 76 D30 0.05426 -0.09625 0.000001000.00000 77 D31 0.05299 -0.09536 0.000001000.00000 78 D32 0.00000 0.20490 0.000001000.00000 79 D33 0.01436 0.20851 0.000001000.00000 80 D34 -0.00226 0.21182 0.000001000.00000 81 D35 -0.01436 0.20851 0.000001000.00000 82 D36 0.00000 0.21211 0.000001000.00000 83 D37 -0.01662 0.21542 0.000001000.00000 84 D38 0.00226 0.21182 0.000001000.00000 85 D39 0.01662 0.21542 0.000001000.00000 86 D40 0.00000 0.21873 0.000001000.00000 87 D41 -0.05426 -0.09625 0.000001000.00000 88 D42 -0.05299 -0.09536 0.000001000.00000 RFO step: Lambda0=5.741473228D-03 Lambda=-6.02100997D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209919 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63300 -0.00007 0.00000 -0.00046 -0.00003 2.63297 R2 2.05432 -0.00006 0.00000 -0.00029 0.00233 2.05665 R3 2.05368 0.00006 0.00000 0.00011 -0.00340 2.05028 R4 2.63300 -0.00007 0.00000 -0.00041 -0.00003 2.63297 R5 2.06202 -0.00006 0.00000 -0.00002 -0.00002 2.06200 R6 4.16833 0.00005 0.00000 0.00593 0.00548 4.17381 R7 2.05432 -0.00006 0.00000 -0.00029 0.00233 2.05665 R8 2.05368 0.00006 0.00000 0.00011 -0.00340 2.05028 R9 2.63300 -0.00007 0.00000 -0.00046 -0.00003 2.63297 R10 2.05368 0.00006 0.00000 0.00011 -0.00340 2.05028 R11 2.05432 -0.00006 0.00000 -0.00029 0.00233 2.05665 R12 2.63300 -0.00007 0.00000 -0.00041 -0.00003 2.63297 R13 2.06202 -0.00006 0.00000 -0.00002 -0.00002 2.06200 R14 2.05432 -0.00006 0.00000 -0.00029 0.00233 2.05665 R15 2.05368 0.00006 0.00000 0.00011 -0.00340 2.05028 R16 4.16833 0.00005 0.00000 0.00593 0.00548 4.17381 A1 2.08848 0.00004 0.00000 0.00157 -0.00122 2.08726 A2 2.07727 -0.00006 0.00000 -0.00094 0.00116 2.07844 A3 1.99715 0.00001 0.00000 0.00041 0.00106 1.99821 A4 2.13356 0.00010 0.00000 0.00081 -0.00048 2.13307 A5 2.04485 -0.00005 0.00000 -0.00020 0.00054 2.04539 A6 2.04485 -0.00005 0.00000 -0.00011 0.00054 2.04539 A7 1.80589 0.00002 0.00000 -0.00026 -0.00029 1.80559 A8 2.08848 0.00004 0.00000 0.00136 -0.00122 2.08726 A9 2.07727 -0.00006 0.00000 -0.00077 0.00116 2.07844 A10 1.77698 0.00009 0.00000 0.00094 0.00028 1.77727 A11 1.58225 -0.00011 0.00000 -0.00286 -0.00179 1.58046 A12 1.99715 0.00001 0.00000 0.00039 0.00106 1.99821 A13 1.80589 0.00002 0.00000 -0.00043 -0.00029 1.80559 A14 1.58225 -0.00011 0.00000 -0.00260 -0.00179 1.58046 A15 1.77698 0.00009 0.00000 0.00075 0.00028 1.77727 A16 2.07727 -0.00006 0.00000 -0.00094 0.00116 2.07844 A17 2.08848 0.00004 0.00000 0.00157 -0.00122 2.08726 A18 1.99715 0.00001 0.00000 0.00041 0.00106 1.99821 A19 2.13356 0.00010 0.00000 0.00081 -0.00048 2.13307 A20 2.04485 -0.00005 0.00000 -0.00020 0.00054 2.04539 A21 2.04485 -0.00005 0.00000 -0.00011 0.00054 2.04539 A22 2.08848 0.00004 0.00000 0.00136 -0.00122 2.08726 A23 2.07727 -0.00006 0.00000 -0.00077 0.00116 2.07844 A24 1.99715 0.00001 0.00000 0.00039 0.00106 1.99821 A25 1.80589 0.00002 0.00000 -0.00043 -0.00029 1.80559 A26 1.77698 0.00009 0.00000 0.00075 0.00028 1.77727 A27 1.58225 -0.00011 0.00000 -0.00260 -0.00179 1.58046 A28 1.80589 0.00002 0.00000 -0.00026 -0.00029 1.80559 A29 1.77698 0.00009 0.00000 0.00094 0.00028 1.77727 A30 1.58225 -0.00011 0.00000 -0.00286 -0.00179 1.58046 D1 3.08071 0.00005 0.00000 0.00261 0.00044 3.08115 D2 0.31475 0.00008 0.00000 0.00114 -0.00149 0.31327 D3 -0.59610 0.00003 0.00000 0.00486 0.00282 -0.59328 D4 2.92112 0.00007 0.00000 0.00339 0.00090 2.92202 D5 -1.12156 0.00010 0.00000 0.00067 -0.00090 -1.12246 D6 -3.08071 -0.00005 0.00000 -0.00099 -0.00044 -3.08115 D7 0.59610 -0.00003 0.00000 -0.00314 -0.00282 0.59328 D8 1.64440 0.00007 0.00000 0.00213 0.00103 1.64543 D9 -0.31475 -0.00008 0.00000 0.00046 0.00149 -0.31327 D10 -2.92112 -0.00007 0.00000 -0.00168 -0.00090 -2.92202 D11 0.00000 0.00000 0.00000 -0.00201 0.00000 0.00000 D12 2.09624 -0.00009 0.00000 -0.00379 0.00066 2.09690 D13 -2.17728 -0.00010 0.00000 -0.00389 0.00136 -2.17592 D14 2.17728 0.00010 0.00000 -0.00019 -0.00136 2.17592 D15 -2.00967 0.00000 0.00000 -0.00197 -0.00070 -2.01037 D16 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D17 -2.09624 0.00009 0.00000 -0.00036 -0.00066 -2.09690 D18 0.00000 0.00000 0.00000 -0.00214 0.00000 0.00000 D19 2.00967 0.00000 0.00000 -0.00225 0.00070 2.01037 D20 1.12156 -0.00010 0.00000 0.00121 0.00090 1.12246 D21 -1.64440 -0.00007 0.00000 -0.00026 -0.00103 -1.64543 D22 -0.59610 0.00003 0.00000 0.00486 0.00282 -0.59328 D23 2.92112 0.00007 0.00000 0.00339 0.00090 2.92202 D24 3.08071 0.00005 0.00000 0.00261 0.00044 3.08115 D25 0.31475 0.00008 0.00000 0.00114 -0.00149 0.31327 D26 -3.08071 -0.00005 0.00000 -0.00099 -0.00044 -3.08115 D27 0.59610 -0.00003 0.00000 -0.00314 -0.00282 0.59328 D28 -0.31475 -0.00008 0.00000 0.00046 0.00149 -0.31327 D29 -2.92112 -0.00007 0.00000 -0.00168 -0.00090 -2.92202 D30 1.12156 -0.00010 0.00000 0.00121 0.00090 1.12246 D31 -1.64440 -0.00007 0.00000 -0.00026 -0.00103 -1.64543 D32 0.00000 0.00000 0.00000 -0.00201 0.00000 0.00000 D33 2.17728 0.00010 0.00000 -0.00019 -0.00136 2.17592 D34 -2.09624 0.00009 0.00000 -0.00036 -0.00066 -2.09690 D35 -2.17728 -0.00010 0.00000 -0.00389 0.00136 -2.17592 D36 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D37 2.00967 0.00000 0.00000 -0.00225 0.00070 2.01037 D38 2.09624 -0.00009 0.00000 -0.00379 0.00066 2.09690 D39 -2.00967 0.00000 0.00000 -0.00197 -0.00070 -2.01037 D40 0.00000 0.00000 0.00000 -0.00214 0.00000 0.00000 D41 -1.12156 0.00010 0.00000 0.00067 -0.00090 -1.12246 D42 1.64440 0.00007 0.00000 0.00213 0.00103 1.64543 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004161 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy= 1.570147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260549 -2.014297 -0.140244 2 6 0 -1.091200 -0.847177 -0.882175 3 6 0 -0.497206 0.293770 -0.346714 4 6 0 -1.896044 0.899389 1.251652 5 6 0 -2.900626 -0.063798 1.185344 6 6 0 -2.659387 -1.408678 1.458122 7 1 0 -3.462191 -2.133714 1.338556 8 1 0 -1.925948 -1.670292 2.213615 9 1 0 -3.779662 0.173116 0.583837 10 1 0 -1.111324 0.792829 1.993274 11 1 0 -2.118808 1.928181 0.975196 12 1 0 -0.437359 1.200208 -0.946092 13 1 0 0.300792 0.181463 0.379736 14 1 0 -1.734140 -0.712480 -1.753454 15 1 0 -1.780742 -2.861687 -0.582732 16 1 0 -0.513832 -2.281659 0.600076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393308 0.000000 3 C 2.439774 1.393308 0.000000 4 C 3.291017 2.872539 2.208687 0.000000 5 C 2.872539 2.856981 2.872539 1.393308 0.000000 6 C 2.208687 2.872539 3.291017 2.439774 1.393308 7 H 2.654870 3.494055 4.186161 3.414685 2.150205 8 H 2.470171 3.310322 3.529040 2.743998 2.141999 9 H 3.413941 3.227695 3.413941 2.126373 1.091166 10 H 3.529040 3.310322 2.470171 1.084962 2.141999 11 H 4.186161 3.494055 2.654870 1.088332 2.150205 12 H 3.414685 2.150205 1.088332 2.654870 3.494055 13 H 2.743998 2.141999 1.084962 2.470171 3.310322 14 H 2.126373 1.091166 2.126373 3.413941 3.227695 15 H 1.088332 2.150205 3.414685 4.186161 3.494055 16 H 1.084962 2.141999 2.743998 3.529040 3.310322 6 7 8 9 10 6 C 0.000000 7 H 1.088332 0.000000 8 H 1.084962 1.827712 0.000000 9 H 2.126373 2.447826 3.080679 0.000000 10 H 2.743998 3.810497 2.603676 3.080679 0.000000 11 H 3.414685 4.293681 3.810497 2.447826 1.827712 12 H 4.186161 5.048194 4.520997 3.816620 3.043035 13 H 3.529040 4.520997 3.427897 4.085563 2.229652 14 H 3.413941 3.816620 4.085563 3.229763 4.085563 15 H 2.654870 2.654913 3.043035 3.816620 4.520997 16 H 2.470171 3.043035 2.229652 4.085563 3.427897 11 12 13 14 15 11 H 0.000000 12 H 2.654913 0.000000 13 H 3.043035 1.827712 0.000000 14 H 3.816620 2.447826 3.080679 0.000000 15 H 5.048194 4.293681 3.810497 2.447826 0.000000 16 H 4.520997 3.810497 2.603676 3.080679 1.827712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219887 1.104343 0.177880 2 6 0 0.000000 1.428490 -0.412131 3 6 0 -1.219887 1.104343 0.177880 4 6 0 -1.219887 -1.104343 0.177880 5 6 0 0.000000 -1.428490 -0.412131 6 6 0 1.219887 -1.104343 0.177880 7 1 0 2.146841 -1.327457 -0.346947 8 1 0 1.301838 -1.114826 1.259692 9 1 0 0.000000 -1.614881 -1.487260 10 1 0 -1.301838 -1.114826 1.259692 11 1 0 -2.146841 -1.327457 -0.346947 12 1 0 -2.146841 1.327457 -0.346947 13 1 0 -1.301838 1.114826 1.259692 14 1 0 0.000000 1.614881 -1.487260 15 1 0 2.146841 1.327457 -0.346947 16 1 0 1.301838 1.114826 1.259692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420122 3.5636621 2.2792939 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 225.1088228301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (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) = -234.543074111 A.U. after 8 cycles Convg = 0.1314D-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 -0.001719486 -0.000390588 -0.001569620 2 6 0.000449322 -0.000105871 0.000477698 3 6 -0.001234747 0.001075084 -0.001700733 4 6 -0.001429788 0.001159526 -0.001477871 5 6 0.000489978 -0.000123472 0.000431244 6 6 -0.001914527 -0.000306146 -0.001346758 7 1 0.000723076 0.000490872 0.000276275 8 1 0.000892841 -0.000223154 0.000822789 9 1 0.000131587 -0.000045582 -0.000023059 10 1 0.000893711 -0.000220524 0.000822554 11 1 0.000305560 -0.000771540 0.000389205 12 1 0.000149228 -0.000703857 0.000567836 13 1 0.000854158 -0.000203400 0.000867748 14 1 -0.000010944 0.000016126 0.000139802 15 1 0.000566743 0.000558555 0.000454906 16 1 0.000853288 -0.000206030 0.000867984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914527 RMS 0.000825004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001230306 RMS 0.000336186 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 0.00887 0.01399 0.01634 0.01980 Eigenvalues --- 0.03984 0.04009 0.05082 0.05205 0.05357 Eigenvalues --- 0.06342 0.06432 0.06571 0.06671 0.06710 Eigenvalues --- 0.07693 0.07788 0.08167 0.08310 0.08721 Eigenvalues --- 0.08752 0.09854 0.09925 0.14966 0.14987 Eigenvalues --- 0.15892 0.18306 0.19288 0.34379 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.34939 0.35245 0.38771 0.40719 Eigenvalues --- 0.42222 0.429611000.000001000.000001000.00000 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 -0.01039 0.00914 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00437 -0.00437 -0.00842 0.01039 -0.00914 A10 A11 A12 A13 A14 1 -0.01008 0.01361 0.00117 0.00842 -0.01361 A15 A16 A17 A18 A19 1 0.01008 0.00914 -0.01039 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00437 -0.00437 0.01039 -0.00914 0.00117 A25 A26 A27 A28 A29 1 0.00842 0.01008 -0.01361 -0.00842 -0.01008 A30 D1 D2 D3 D4 1 0.01361 -0.08270 -0.08182 -0.08799 -0.08711 D5 D6 D7 D8 D9 1 -0.09619 -0.08270 -0.08799 -0.09531 -0.08182 D10 D11 D12 D13 D14 1 -0.08711 0.20493 0.21185 0.20854 0.20854 D15 D16 D17 D18 D19 1 0.21546 0.21215 0.21185 0.21877 0.21546 D20 D21 D22 D23 D24 1 -0.09619 -0.09531 -0.08799 -0.08711 -0.08270 D25 D26 D27 D28 D29 1 -0.08182 -0.08270 -0.08799 -0.08182 -0.08711 D30 D31 D32 D33 D34 1 -0.09619 -0.09531 0.20493 0.20854 0.21185 D35 D36 D37 D38 D39 1 0.20854 0.21215 0.21546 0.21185 0.21546 D40 D41 D42 1 0.21877 -0.09619 -0.09531 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.00286 0.00000 0.00574 2 R2 0.00411 0.00000 -0.00002 0.00887 3 R3 0.00303 0.00000 0.00000 0.01399 4 R4 -0.05298 -0.00286 -0.00001 0.01634 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58401 0.00000 0.00000 0.03984 7 R7 -0.00411 0.00000 0.00000 0.04009 8 R8 -0.00303 0.00000 -0.00054 0.05082 9 R9 -0.05298 0.00286 0.00000 0.05205 10 R10 -0.00303 0.00000 0.00000 0.05357 11 R11 -0.00411 0.00000 0.00000 0.06342 12 R12 0.05298 -0.00286 0.00000 0.06432 13 R13 0.00000 0.00000 0.00000 0.06571 14 R14 0.00411 0.00000 0.00020 0.06671 15 R15 0.00303 0.00000 0.00000 0.06710 16 R16 -0.58401 0.00000 -0.00008 0.07693 17 A1 -0.04556 -0.01039 0.00000 0.07788 18 A2 -0.01356 0.00914 0.00000 0.08167 19 A3 -0.02073 -0.00117 0.00000 0.08310 20 A4 0.00000 0.00000 0.00017 0.08721 21 A5 -0.00631 0.00437 0.00000 0.08752 22 A6 0.00631 -0.00437 0.00000 0.09854 23 A7 -0.10922 -0.00842 -0.00001 0.09925 24 A8 0.04556 0.01039 0.00000 0.14966 25 A9 0.01356 -0.00914 0.00000 0.14987 26 A10 -0.04388 -0.01008 0.00000 0.15892 27 A11 0.00036 0.01361 0.00070 0.18306 28 A12 0.02073 0.00117 0.00000 0.19288 29 A13 -0.10922 0.00842 -0.00041 0.34379 30 A14 0.00036 -0.01361 0.00000 0.34436 31 A15 -0.04388 0.01008 0.00000 0.34436 32 A16 0.01356 0.00914 0.00000 0.34436 33 A17 0.04556 -0.01039 0.00000 0.34443 34 A18 0.02073 -0.00117 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00631 0.00437 0.00000 0.34596 37 A21 -0.00631 -0.00437 0.00289 0.34939 38 A22 -0.04556 0.01039 0.00072 0.35245 39 A23 -0.01356 -0.00914 0.00000 0.38771 40 A24 -0.02073 0.00117 0.00000 0.40719 41 A25 0.10922 0.00842 0.00000 0.42222 42 A26 0.04388 0.01008 0.00019 0.42961 43 A27 -0.00036 -0.01361 0.000001000.00000 44 A28 0.10922 -0.00842 0.000001000.00000 45 A29 0.04388 -0.01008 0.000001000.00000 46 A30 -0.00036 0.01361 0.000001000.00000 47 D1 0.16451 -0.08270 0.000001000.00000 48 D2 0.16324 -0.08182 0.000001000.00000 49 D3 -0.00609 -0.08799 0.000001000.00000 50 D4 -0.00736 -0.08711 0.000001000.00000 51 D5 0.05431 -0.09619 0.000001000.00000 52 D6 0.16451 -0.08270 0.000001000.00000 53 D7 -0.00609 -0.08799 0.000001000.00000 54 D8 0.05304 -0.09531 0.000001000.00000 55 D9 0.16324 -0.08182 0.000001000.00000 56 D10 -0.00736 -0.08711 0.000001000.00000 57 D11 0.00000 0.20493 0.000001000.00000 58 D12 -0.00220 0.21185 0.000001000.00000 59 D13 0.01440 0.20854 0.000001000.00000 60 D14 -0.01440 0.20854 0.000001000.00000 61 D15 -0.01660 0.21546 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 0.00220 0.21185 0.000001000.00000 64 D18 0.00000 0.21877 0.000001000.00000 65 D19 0.01660 0.21546 0.000001000.00000 66 D20 -0.05431 -0.09619 0.000001000.00000 67 D21 -0.05304 -0.09531 0.000001000.00000 68 D22 0.00609 -0.08799 0.000001000.00000 69 D23 0.00736 -0.08711 0.000001000.00000 70 D24 -0.16451 -0.08270 0.000001000.00000 71 D25 -0.16324 -0.08182 0.000001000.00000 72 D26 -0.16451 -0.08270 0.000001000.00000 73 D27 0.00609 -0.08799 0.000001000.00000 74 D28 -0.16324 -0.08182 0.000001000.00000 75 D29 0.00736 -0.08711 0.000001000.00000 76 D30 0.05431 -0.09619 0.000001000.00000 77 D31 0.05304 -0.09531 0.000001000.00000 78 D32 0.00000 0.20493 0.000001000.00000 79 D33 0.01440 0.20854 0.000001000.00000 80 D34 -0.00220 0.21185 0.000001000.00000 81 D35 -0.01440 0.20854 0.000001000.00000 82 D36 0.00000 0.21215 0.000001000.00000 83 D37 -0.01660 0.21546 0.000001000.00000 84 D38 0.00220 0.21185 0.000001000.00000 85 D39 0.01660 0.21546 0.000001000.00000 86 D40 0.00000 0.21877 0.000001000.00000 87 D41 -0.05431 -0.09619 0.000001000.00000 88 D42 -0.05304 -0.09531 0.000001000.00000 RFO step: Lambda0=5.737217142D-03 Lambda=-3.54183974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293966 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000729 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00008 0.00000 -0.00028 0.00062 2.63359 R2 2.05665 -0.00089 0.00000 -0.00262 0.00289 2.05953 R3 2.05028 0.00123 0.00000 0.00359 -0.00377 2.04652 R4 2.63297 -0.00008 0.00000 -0.00016 0.00062 2.63359 R5 2.06200 -0.00010 0.00000 -0.00004 -0.00005 2.06196 R6 4.17381 -0.00007 0.00000 -0.00197 -0.00292 4.17090 R7 2.05665 -0.00089 0.00000 -0.00262 0.00289 2.05953 R8 2.05028 0.00123 0.00000 0.00359 -0.00377 2.04652 R9 2.63297 -0.00008 0.00000 -0.00028 0.00062 2.63359 R10 2.05028 0.00123 0.00000 0.00359 -0.00377 2.04652 R11 2.05665 -0.00089 0.00000 -0.00262 0.00289 2.05953 R12 2.63297 -0.00008 0.00000 -0.00016 0.00062 2.63359 R13 2.06200 -0.00010 0.00000 -0.00004 -0.00005 2.06196 R14 2.05665 -0.00089 0.00000 -0.00262 0.00289 2.05953 R15 2.05028 0.00123 0.00000 0.00359 -0.00377 2.04652 R16 4.17381 -0.00007 0.00000 -0.00197 -0.00292 4.17090 A1 2.08726 0.00014 0.00000 0.00250 -0.00335 2.08392 A2 2.07844 -0.00011 0.00000 -0.00215 0.00228 2.08072 A3 1.99821 -0.00003 0.00000 -0.00073 0.00061 1.99882 A4 2.13307 0.00028 0.00000 0.00100 -0.00171 2.13137 A5 2.04539 -0.00014 0.00000 -0.00065 0.00090 2.04629 A6 2.04539 -0.00014 0.00000 -0.00047 0.00090 2.04629 A7 1.80559 -0.00004 0.00000 0.00042 0.00036 1.80595 A8 2.08726 0.00014 0.00000 0.00207 -0.00335 2.08392 A9 2.07844 -0.00011 0.00000 -0.00177 0.00228 2.08072 A10 1.77727 0.00006 0.00000 0.00108 -0.00032 1.77695 A11 1.58046 -0.00004 0.00000 -0.00095 0.00131 1.58177 A12 1.99821 -0.00003 0.00000 -0.00078 0.00061 1.99882 A13 1.80559 -0.00004 0.00000 0.00008 0.00036 1.80595 A14 1.58046 -0.00004 0.00000 -0.00039 0.00131 1.58177 A15 1.77727 0.00006 0.00000 0.00067 -0.00032 1.77695 A16 2.07844 -0.00011 0.00000 -0.00215 0.00228 2.08072 A17 2.08726 0.00014 0.00000 0.00250 -0.00335 2.08392 A18 1.99821 -0.00003 0.00000 -0.00073 0.00061 1.99882 A19 2.13307 0.00028 0.00000 0.00100 -0.00171 2.13137 A20 2.04539 -0.00014 0.00000 -0.00065 0.00090 2.04629 A21 2.04539 -0.00014 0.00000 -0.00047 0.00090 2.04629 A22 2.08726 0.00014 0.00000 0.00207 -0.00335 2.08392 A23 2.07844 -0.00011 0.00000 -0.00177 0.00228 2.08072 A24 1.99821 -0.00003 0.00000 -0.00078 0.00061 1.99882 A25 1.80559 -0.00004 0.00000 0.00008 0.00036 1.80595 A26 1.77727 0.00006 0.00000 0.00067 -0.00032 1.77695 A27 1.58046 -0.00004 0.00000 -0.00039 0.00131 1.58177 A28 1.80559 -0.00004 0.00000 0.00042 0.00036 1.80595 A29 1.77727 0.00006 0.00000 0.00108 -0.00032 1.77695 A30 1.58046 -0.00004 0.00000 -0.00095 0.00131 1.58177 D1 3.08115 0.00004 0.00000 0.00299 -0.00157 3.07959 D2 0.31327 0.00007 0.00000 0.00345 -0.00205 0.31121 D3 -0.59328 0.00003 0.00000 0.00198 -0.00230 -0.59558 D4 2.92202 0.00005 0.00000 0.00245 -0.00279 2.91923 D5 -1.12246 0.00008 0.00000 0.00308 -0.00021 -1.12267 D6 -3.08115 -0.00004 0.00000 0.00041 0.00157 -3.07959 D7 0.59328 -0.00003 0.00000 0.00163 0.00230 0.59558 D8 1.64543 0.00005 0.00000 0.00258 0.00028 1.64571 D9 -0.31327 -0.00007 0.00000 -0.00009 0.00205 -0.31121 D10 -2.92202 -0.00005 0.00000 0.00113 0.00279 -2.91923 D11 0.00000 0.00000 0.00000 -0.00421 0.00000 0.00000 D12 2.09690 -0.00013 0.00000 -0.00654 0.00280 2.09969 D13 -2.17592 -0.00017 0.00000 -0.00731 0.00370 -2.17222 D14 2.17592 0.00017 0.00000 -0.00126 -0.00370 2.17222 D15 -2.01037 0.00004 0.00000 -0.00359 -0.00091 -2.01128 D16 0.00000 0.00000 0.00000 -0.00436 0.00000 0.00000 D17 -2.09690 0.00013 0.00000 -0.00217 -0.00280 -2.09969 D18 0.00000 0.00000 0.00000 -0.00450 0.00000 0.00000 D19 2.01037 -0.00004 0.00000 -0.00526 0.00091 2.01128 D20 1.12246 -0.00008 0.00000 0.00087 0.00021 1.12267 D21 -1.64543 -0.00005 0.00000 0.00134 -0.00028 -1.64571 D22 -0.59328 0.00003 0.00000 0.00198 -0.00230 -0.59558 D23 2.92202 0.00005 0.00000 0.00245 -0.00279 2.91923 D24 3.08115 0.00004 0.00000 0.00299 -0.00157 3.07959 D25 0.31327 0.00007 0.00000 0.00345 -0.00205 0.31121 D26 -3.08115 -0.00004 0.00000 0.00041 0.00157 -3.07959 D27 0.59328 -0.00003 0.00000 0.00163 0.00230 0.59558 D28 -0.31327 -0.00007 0.00000 -0.00009 0.00205 -0.31121 D29 -2.92202 -0.00005 0.00000 0.00113 0.00279 -2.91923 D30 1.12246 -0.00008 0.00000 0.00087 0.00021 1.12267 D31 -1.64543 -0.00005 0.00000 0.00134 -0.00028 -1.64571 D32 0.00000 0.00000 0.00000 -0.00421 0.00000 0.00000 D33 2.17592 0.00017 0.00000 -0.00126 -0.00370 2.17222 D34 -2.09690 0.00013 0.00000 -0.00217 -0.00280 -2.09969 D35 -2.17592 -0.00017 0.00000 -0.00731 0.00370 -2.17222 D36 0.00000 0.00000 0.00000 -0.00436 0.00000 0.00000 D37 2.01037 -0.00004 0.00000 -0.00526 0.00091 2.01128 D38 2.09690 -0.00013 0.00000 -0.00654 0.00280 2.09969 D39 -2.01037 0.00004 0.00000 -0.00359 -0.00091 -2.01128 D40 0.00000 0.00000 0.00000 -0.00450 0.00000 0.00000 D41 -1.12246 0.00008 0.00000 0.00308 -0.00021 -1.12267 D42 1.64543 0.00005 0.00000 0.00258 0.00028 1.64571 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy= 6.203418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260587 -2.013903 -0.139361 2 6 0 -1.091724 -0.847024 -0.882401 3 6 0 -0.497423 0.293623 -0.345782 4 6 0 -1.895284 0.898818 1.251468 5 6 0 -2.900883 -0.063760 1.184815 6 6 0 -2.658448 -1.408707 1.457889 7 1 0 -3.463638 -2.132989 1.335917 8 1 0 -1.928058 -1.671461 2.213080 9 1 0 -3.780204 0.173294 0.583826 10 1 0 -1.112358 0.794916 1.992448 11 1 0 -2.120540 1.928043 0.972635 12 1 0 -0.440097 1.200506 -0.947504 13 1 0 0.300555 0.183204 0.377999 14 1 0 -1.734196 -0.712512 -1.754021 15 1 0 -1.783195 -2.860527 -0.584221 16 1 0 -0.515145 -2.283173 0.598631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393638 0.000000 3 C 2.439201 1.393638 0.000000 4 C 3.289557 2.871771 2.207144 0.000000 5 C 2.871771 2.856561 2.871771 1.393638 0.000000 6 C 2.207144 2.871771 3.289557 2.439201 1.393638 7 H 2.654065 3.492938 4.185091 3.414487 2.149706 8 H 2.469162 3.310763 3.529312 2.744468 2.142060 9 H 3.413986 3.227816 3.413986 2.127217 1.091140 10 H 3.529312 3.310763 2.469162 1.082969 2.142060 11 H 4.185091 3.492938 2.654065 1.089859 2.149706 12 H 3.414487 2.149706 1.089859 2.654065 3.492938 13 H 2.744468 2.142060 1.082969 2.469162 3.310763 14 H 2.127217 1.091140 2.127217 3.413986 3.227816 15 H 1.089859 2.149706 3.414487 4.185091 3.492938 16 H 1.082969 2.142060 2.744468 3.529312 3.310763 6 7 8 9 10 6 C 0.000000 7 H 1.089859 0.000000 8 H 1.082969 1.827684 0.000000 9 H 2.127217 2.446385 3.080265 0.000000 10 H 2.744468 3.812110 2.607117 3.080265 0.000000 11 H 3.414487 4.292770 3.812110 2.446385 1.827684 12 H 4.185091 5.046583 4.522335 3.815291 3.042985 13 H 3.529312 4.522335 3.431330 4.085959 2.230910 14 H 3.413986 3.815291 4.085959 3.230531 4.085959 15 H 2.654065 2.653324 3.042985 3.815291 4.522335 16 H 2.469162 3.042985 2.230910 4.085959 3.431330 11 12 13 14 15 11 H 0.000000 12 H 2.653324 0.000000 13 H 3.042985 1.827684 0.000000 14 H 3.815291 2.446385 3.080265 0.000000 15 H 5.046583 4.292770 3.812110 2.446385 0.000000 16 H 4.522335 3.812110 2.607117 3.080265 1.827684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.219601 1.103572 0.178687 2 6 0 0.000000 1.428281 -0.412385 3 6 0 -1.219601 1.103572 0.178687 4 6 0 -1.219601 -1.103572 0.178687 5 6 0 0.000000 -1.428281 -0.412385 6 6 0 1.219601 -1.103572 0.178687 7 1 0 2.146385 -1.326662 -0.349606 8 1 0 1.303559 -1.115455 1.258331 9 1 0 0.000000 -1.615265 -1.487385 10 1 0 -1.303559 -1.115455 1.258331 11 1 0 -2.146385 -1.326662 -0.349606 12 1 0 -2.146385 1.326662 -0.349606 13 1 0 -1.303559 1.115455 1.258331 14 1 0 0.000000 1.615265 -1.487385 15 1 0 2.146385 1.326662 -0.349606 16 1 0 1.303559 1.115455 1.258331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423952 3.5657483 2.2805261 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 225.1325818306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) (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) = -234.543013408 A.U. after 7 cycles Convg = 0.7740D-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 -0.003484653 -0.000795537 -0.003442842 2 6 0.000991336 -0.000223826 0.001162997 3 6 -0.002513807 0.002139942 -0.003705438 4 6 -0.003150530 0.002415607 -0.002977894 5 6 0.001184388 -0.000307407 0.000942408 6 6 -0.004121375 -0.000519872 -0.002715299 7 1 0.001551929 0.000981681 0.000521910 8 1 0.001843259 -0.000457822 0.001724083 9 1 0.000232506 -0.000082578 -0.000063519 10 1 0.001844699 -0.000453466 0.001723693 11 1 0.000694604 -0.001610553 0.000753800 12 1 0.000268974 -0.001426279 0.001240142 13 1 0.001787367 -0.000428645 0.001789203 14 1 -0.000040922 0.000035801 0.000248911 15 1 0.001126299 0.001165955 0.001008252 16 1 0.001785927 -0.000433000 0.001789593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121375 RMS 0.001733932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002556494 RMS 0.000700480 Search for a saddle point. Step number 20 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 20 Eigenvalues --- 0.00574 0.00860 0.01398 0.01543 0.01980 Eigenvalues --- 0.03991 0.04019 0.04414 0.05222 0.05348 Eigenvalues --- 0.06331 0.06434 0.06483 0.06571 0.06715 Eigenvalues --- 0.07622 0.07788 0.08168 0.08306 0.08555 Eigenvalues --- 0.08747 0.09546 0.09851 0.14965 0.14986 Eigenvalues --- 0.15899 0.17711 0.19285 0.34368 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35156 0.35959 0.38773 0.40711 Eigenvalues --- 0.42220 0.429931000.000001000.000001000.00000 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 0.00287 0.00000 0.00000 -0.00287 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00287 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00287 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01040 0.00914 -0.00115 0.00000 A5 A6 A7 A8 A9 1 0.00437 -0.00437 -0.00841 0.01040 -0.00914 A10 A11 A12 A13 A14 1 -0.01008 0.01360 0.00115 0.00841 -0.01360 A15 A16 A17 A18 A19 1 0.01008 0.00914 -0.01040 -0.00115 0.00000 A20 A21 A22 A23 A24 1 0.00437 -0.00437 0.01040 -0.00914 0.00115 A25 A26 A27 A28 A29 1 0.00841 0.01008 -0.01360 -0.00841 -0.01008 A30 D1 D2 D3 D4 1 0.01360 -0.08277 -0.08189 -0.08802 -0.08714 D5 D6 D7 D8 D9 1 -0.09620 -0.08277 -0.08802 -0.09532 -0.08189 D10 D11 D12 D13 D14 1 -0.08714 0.20488 0.21180 0.20853 0.20853 D15 D16 D17 D18 D19 1 0.21545 0.21218 0.21180 0.21873 0.21545 D20 D21 D22 D23 D24 1 -0.09620 -0.09532 -0.08802 -0.08714 -0.08277 D25 D26 D27 D28 D29 1 -0.08189 -0.08277 -0.08802 -0.08189 -0.08714 D30 D31 D32 D33 D34 1 -0.09620 -0.09532 0.20488 0.20853 0.21180 D35 D36 D37 D38 D39 1 0.20853 0.21218 0.21545 0.21180 0.21545 D40 D41 D42 1 0.21873 -0.09620 -0.09532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05296 0.00287 0.00000 0.00574 2 R2 0.00411 0.00000 0.00001 0.00860 3 R3 0.00303 0.00000 0.00000 0.01398 4 R4 -0.05296 -0.00287 -0.00016 0.01543 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58406 0.00000 0.00000 0.03991 7 R7 -0.00411 0.00000 0.00000 0.04019 8 R8 -0.00303 0.00000 -0.00116 0.04414 9 R9 -0.05296 0.00287 0.00000 0.05222 10 R10 -0.00303 0.00000 0.00000 0.05348 11 R11 -0.00411 0.00000 0.00000 0.06331 12 R12 0.05296 -0.00287 0.00000 0.06434 13 R13 0.00000 0.00000 0.00030 0.06483 14 R14 0.00411 0.00000 0.00000 0.06571 15 R15 0.00303 0.00000 0.00000 0.06715 16 R16 -0.58406 0.00000 -0.00004 0.07622 17 A1 -0.04548 -0.01040 0.00000 0.07788 18 A2 -0.01374 0.00914 0.00000 0.08168 19 A3 -0.02080 -0.00115 0.00000 0.08306 20 A4 0.00000 0.00000 0.00041 0.08555 21 A5 -0.00630 0.00437 0.00000 0.08747 22 A6 0.00630 -0.00437 -0.00027 0.09546 23 A7 -0.10921 -0.00841 0.00000 0.09851 24 A8 0.04548 0.01040 0.00000 0.14965 25 A9 0.01374 -0.00914 0.00000 0.14986 26 A10 -0.04417 -0.01008 0.00000 0.15899 27 A11 0.00051 0.01360 0.00154 0.17711 28 A12 0.02080 0.00115 0.00000 0.19285 29 A13 -0.10921 0.00841 -0.00071 0.34368 30 A14 0.00051 -0.01360 0.00000 0.34436 31 A15 -0.04417 0.01008 0.00000 0.34436 32 A16 0.01374 0.00914 0.00000 0.34436 33 A17 0.04548 -0.01040 0.00000 0.34443 34 A18 0.02080 -0.00115 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00630 0.00437 0.00000 0.34596 37 A21 -0.00630 -0.00437 -0.00146 0.35156 38 A22 -0.04548 0.01040 0.00600 0.35959 39 A23 -0.01374 -0.00914 0.00000 0.38773 40 A24 -0.02080 0.00115 0.00000 0.40711 41 A25 0.10921 0.00841 0.00000 0.42220 42 A26 0.04417 0.01008 0.00068 0.42993 43 A27 -0.00051 -0.01360 0.000001000.00000 44 A28 0.10921 -0.00841 0.000001000.00000 45 A29 0.04417 -0.01008 0.000001000.00000 46 A30 -0.00051 0.01360 0.000001000.00000 47 D1 0.16439 -0.08277 0.000001000.00000 48 D2 0.16312 -0.08189 0.000001000.00000 49 D3 -0.00614 -0.08802 0.000001000.00000 50 D4 -0.00741 -0.08714 0.000001000.00000 51 D5 0.05442 -0.09620 0.000001000.00000 52 D6 0.16439 -0.08277 0.000001000.00000 53 D7 -0.00614 -0.08802 0.000001000.00000 54 D8 0.05315 -0.09532 0.000001000.00000 55 D9 0.16312 -0.08189 0.000001000.00000 56 D10 -0.00741 -0.08714 0.000001000.00000 57 D11 0.00000 0.20488 0.000001000.00000 58 D12 -0.00226 0.21180 0.000001000.00000 59 D13 0.01435 0.20853 0.000001000.00000 60 D14 -0.01435 0.20853 0.000001000.00000 61 D15 -0.01660 0.21545 0.000001000.00000 62 D16 0.00000 0.21218 0.000001000.00000 63 D17 0.00226 0.21180 0.000001000.00000 64 D18 0.00000 0.21873 0.000001000.00000 65 D19 0.01660 0.21545 0.000001000.00000 66 D20 -0.05442 -0.09620 0.000001000.00000 67 D21 -0.05315 -0.09532 0.000001000.00000 68 D22 0.00614 -0.08802 0.000001000.00000 69 D23 0.00741 -0.08714 0.000001000.00000 70 D24 -0.16439 -0.08277 0.000001000.00000 71 D25 -0.16312 -0.08189 0.000001000.00000 72 D26 -0.16439 -0.08277 0.000001000.00000 73 D27 0.00614 -0.08802 0.000001000.00000 74 D28 -0.16312 -0.08189 0.000001000.00000 75 D29 0.00741 -0.08714 0.000001000.00000 76 D30 0.05442 -0.09620 0.000001000.00000 77 D31 0.05315 -0.09532 0.000001000.00000 78 D32 0.00000 0.20488 0.000001000.00000 79 D33 0.01435 0.20853 0.000001000.00000 80 D34 -0.00226 0.21180 0.000001000.00000 81 D35 -0.01435 0.20853 0.000001000.00000 82 D36 0.00000 0.21218 0.000001000.00000 83 D37 -0.01660 0.21545 0.000001000.00000 84 D38 0.00226 0.21180 0.000001000.00000 85 D39 0.01660 0.21545 0.000001000.00000 86 D40 0.00000 0.21873 0.000001000.00000 87 D41 -0.05442 -0.09620 0.000001000.00000 88 D42 -0.05315 -0.09532 0.000001000.00000 RFO step: Lambda0=5.739664807D-03 Lambda=-1.58156901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262039 RMS(Int)= 0.00001734 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00024 0.00000 -0.00089 -0.00075 2.63284 R2 2.05953 -0.00186 0.00000 -0.00547 -0.00465 2.05488 R3 2.04652 0.00256 0.00000 0.00724 0.00615 2.05266 R4 2.63359 -0.00024 0.00000 -0.00087 -0.00075 2.63284 R5 2.06196 -0.00017 0.00000 0.00002 0.00002 2.06198 R6 4.17090 -0.00006 0.00000 0.00075 0.00061 4.17151 R7 2.05953 -0.00186 0.00000 -0.00547 -0.00465 2.05488 R8 2.04652 0.00256 0.00000 0.00724 0.00615 2.05266 R9 2.63359 -0.00024 0.00000 -0.00089 -0.00075 2.63284 R10 2.04652 0.00256 0.00000 0.00724 0.00615 2.05266 R11 2.05953 -0.00186 0.00000 -0.00547 -0.00465 2.05488 R12 2.63359 -0.00024 0.00000 -0.00087 -0.00075 2.63284 R13 2.06196 -0.00017 0.00000 0.00002 0.00002 2.06198 R14 2.05953 -0.00186 0.00000 -0.00547 -0.00465 2.05488 R15 2.04652 0.00256 0.00000 0.00724 0.00615 2.05266 R16 4.17090 -0.00006 0.00000 0.00075 0.00061 4.17151 A1 2.08392 0.00034 0.00000 0.00602 0.00514 2.08906 A2 2.08072 -0.00024 0.00000 -0.00469 -0.00403 2.07669 A3 1.99882 -0.00008 0.00000 -0.00158 -0.00137 1.99745 A4 2.13137 0.00061 0.00000 0.00291 0.00251 2.13388 A5 2.04629 -0.00030 0.00000 -0.00176 -0.00153 2.04476 A6 2.04629 -0.00030 0.00000 -0.00173 -0.00153 2.04476 A7 1.80595 -0.00010 0.00000 0.00023 0.00022 1.80617 A8 2.08392 0.00034 0.00000 0.00596 0.00514 2.08906 A9 2.08072 -0.00024 0.00000 -0.00463 -0.00403 2.07669 A10 1.77695 0.00007 0.00000 0.00157 0.00135 1.77830 A11 1.58177 -0.00005 0.00000 -0.00221 -0.00188 1.57989 A12 1.99882 -0.00008 0.00000 -0.00159 -0.00137 1.99745 A13 1.80595 -0.00010 0.00000 0.00018 0.00022 1.80617 A14 1.58177 -0.00005 0.00000 -0.00213 -0.00188 1.57989 A15 1.77695 0.00007 0.00000 0.00151 0.00135 1.77830 A16 2.08072 -0.00024 0.00000 -0.00469 -0.00403 2.07669 A17 2.08392 0.00034 0.00000 0.00602 0.00514 2.08906 A18 1.99882 -0.00008 0.00000 -0.00158 -0.00137 1.99745 A19 2.13137 0.00061 0.00000 0.00291 0.00251 2.13388 A20 2.04629 -0.00030 0.00000 -0.00176 -0.00153 2.04476 A21 2.04629 -0.00030 0.00000 -0.00173 -0.00153 2.04476 A22 2.08392 0.00034 0.00000 0.00596 0.00514 2.08906 A23 2.08072 -0.00024 0.00000 -0.00463 -0.00403 2.07669 A24 1.99882 -0.00008 0.00000 -0.00159 -0.00137 1.99745 A25 1.80595 -0.00010 0.00000 0.00018 0.00022 1.80617 A26 1.77695 0.00007 0.00000 0.00151 0.00135 1.77830 A27 1.58177 -0.00005 0.00000 -0.00213 -0.00188 1.57989 A28 1.80595 -0.00010 0.00000 0.00023 0.00022 1.80617 A29 1.77695 0.00007 0.00000 0.00157 0.00135 1.77830 A30 1.58177 -0.00005 0.00000 -0.00221 -0.00188 1.57989 D1 3.07959 0.00004 0.00000 0.00315 0.00248 3.08206 D2 0.31121 0.00010 0.00000 0.00532 0.00450 0.31572 D3 -0.59558 0.00005 0.00000 0.00216 0.00153 -0.59406 D4 2.91923 0.00011 0.00000 0.00434 0.00355 2.92278 D5 -1.12267 0.00014 0.00000 0.00238 0.00189 -1.12078 D6 -3.07959 -0.00004 0.00000 -0.00264 -0.00248 -3.08206 D7 0.59558 -0.00005 0.00000 -0.00162 -0.00153 0.59406 D8 1.64571 0.00008 0.00000 0.00020 -0.00014 1.64557 D9 -0.31121 -0.00010 0.00000 -0.00482 -0.00450 -0.31572 D10 -2.91923 -0.00011 0.00000 -0.00380 -0.00355 -2.92278 D11 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D12 2.09969 -0.00028 0.00000 -0.00608 -0.00469 2.09500 D13 -2.17222 -0.00036 0.00000 -0.00804 -0.00639 -2.17861 D14 2.17222 0.00036 0.00000 0.00676 0.00639 2.17861 D15 -2.01128 0.00008 0.00000 0.00131 0.00171 -2.00957 D16 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 D17 -2.09969 0.00028 0.00000 0.00478 0.00469 -2.09500 D18 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D19 2.01128 -0.00008 0.00000 -0.00263 -0.00171 2.00957 D20 1.12267 -0.00014 0.00000 -0.00179 -0.00189 1.12078 D21 -1.64571 -0.00008 0.00000 0.00038 0.00014 -1.64557 D22 -0.59558 0.00005 0.00000 0.00216 0.00153 -0.59406 D23 2.91923 0.00011 0.00000 0.00434 0.00355 2.92278 D24 3.07959 0.00004 0.00000 0.00315 0.00248 3.08206 D25 0.31121 0.00010 0.00000 0.00532 0.00450 0.31572 D26 -3.07959 -0.00004 0.00000 -0.00264 -0.00248 -3.08206 D27 0.59558 -0.00005 0.00000 -0.00162 -0.00153 0.59406 D28 -0.31121 -0.00010 0.00000 -0.00482 -0.00450 -0.31572 D29 -2.91923 -0.00011 0.00000 -0.00380 -0.00355 -2.92278 D30 1.12267 -0.00014 0.00000 -0.00179 -0.00189 1.12078 D31 -1.64571 -0.00008 0.00000 0.00038 0.00014 -1.64557 D32 0.00000 0.00000 0.00000 -0.00063 0.00000 0.00000 D33 2.17222 0.00036 0.00000 0.00676 0.00639 2.17861 D34 -2.09969 0.00028 0.00000 0.00478 0.00469 -2.09500 D35 -2.17222 -0.00036 0.00000 -0.00804 -0.00639 -2.17861 D36 0.00000 0.00000 0.00000 -0.00065 0.00000 0.00000 D37 2.01128 -0.00008 0.00000 -0.00263 -0.00171 2.00957 D38 2.09969 -0.00028 0.00000 -0.00608 -0.00469 2.09500 D39 -2.01128 0.00008 0.00000 0.00131 0.00171 -2.00957 D40 0.00000 0.00000 0.00000 -0.00067 0.00000 0.00000 D41 -1.12267 0.00014 0.00000 0.00238 0.00189 -1.12078 D42 1.64571 0.00008 0.00000 0.00020 -0.00014 1.64557 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.005868 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-7.744471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262779 -2.013896 -0.141506 2 6 0 -1.092162 -0.846960 -0.883307 3 6 0 -0.499304 0.294572 -0.348012 4 6 0 -1.897370 0.899856 1.249473 5 6 0 -2.901779 -0.063498 1.184431 6 6 0 -2.660845 -1.408612 1.455979 7 1 0 -3.462556 -2.133827 1.338695 8 1 0 -1.925703 -1.669541 2.211862 9 1 0 -3.780946 0.173481 0.583165 10 1 0 -1.111665 0.791811 1.991680 11 1 0 -2.119027 1.928510 0.975295 12 1 0 -0.437197 1.200372 -0.946428 13 1 0 0.298910 0.181112 0.379903 14 1 0 -1.734885 -0.712349 -1.754744 15 1 0 -1.780727 -2.861965 -0.583029 16 1 0 -0.515129 -2.280240 0.600086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440197 1.393240 0.000000 4 C 3.290513 2.872017 2.207468 0.000000 5 C 2.872017 2.857284 2.872017 1.393240 0.000000 6 C 2.207468 2.872017 3.290513 2.440197 1.393240 7 H 2.654128 3.494580 4.186044 3.414821 2.150473 8 H 2.469087 3.309306 3.527791 2.743865 2.141895 9 H 3.413346 3.228219 3.413346 2.125899 1.091153 10 H 3.527791 3.309306 2.469087 1.086222 2.141895 11 H 4.186044 3.494580 2.654128 1.087398 2.150473 12 H 3.414821 2.150473 1.087398 2.654128 3.494580 13 H 2.743865 2.141895 1.086222 2.469087 3.309306 14 H 2.125899 1.091153 2.125899 3.413346 3.228219 15 H 1.087398 2.150473 3.414821 4.186044 3.494580 16 H 1.086222 2.141895 2.743865 3.527791 3.309306 6 7 8 9 10 6 C 0.000000 7 H 1.087398 0.000000 8 H 1.086222 1.827540 0.000000 9 H 2.125899 2.448646 3.080797 0.000000 10 H 2.743865 3.809520 2.601806 3.080797 0.000000 11 H 3.414821 4.294149 3.809520 2.448646 1.827540 12 H 4.186044 5.048908 4.519607 3.817698 3.042089 13 H 3.527791 4.519607 3.424893 4.084923 2.227217 14 H 3.413346 3.817698 4.084923 3.230616 4.084923 15 H 2.654128 2.655514 3.042089 3.817698 4.519607 16 H 2.469087 3.042089 2.227217 4.084923 3.424893 11 12 13 14 15 11 H 0.000000 12 H 2.655514 0.000000 13 H 3.042089 1.827540 0.000000 14 H 3.817698 2.448646 3.080797 0.000000 15 H 5.048908 4.294149 3.809520 2.448646 0.000000 16 H 4.519607 3.809520 2.601806 3.080797 1.827540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220099 1.103734 0.177244 2 6 0 0.000000 1.428642 -0.411749 3 6 0 -1.220099 1.103734 0.177244 4 6 0 -1.220099 -1.103734 0.177244 5 6 0 0.000000 -1.428642 -0.411749 6 6 0 1.220099 -1.103734 0.177244 7 1 0 2.147074 -1.327757 -0.345215 8 1 0 1.300903 -1.113609 1.260411 9 1 0 0.000000 -1.615308 -1.486817 10 1 0 -1.300903 -1.113609 1.260411 11 1 0 -2.147074 -1.327757 -0.345215 12 1 0 -2.147074 1.327757 -0.345215 13 1 0 -1.300903 1.113609 1.260411 14 1 0 0.000000 1.615308 -1.486817 15 1 0 2.147074 1.327757 -0.345215 16 1 0 1.300903 1.113609 1.260411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420013 3.5656202 2.2797060 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 225.1287137682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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) = -234.543091016 A.U. after 8 cycles Convg = 0.2851D-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 -0.000539730 -0.000117830 -0.000465104 2 6 0.000086882 -0.000019516 0.000103053 3 6 -0.000388940 0.000338106 -0.000505890 4 6 -0.000423218 0.000352947 -0.000466722 5 6 0.000104869 -0.000027303 0.000082500 6 6 -0.000574009 -0.000102989 -0.000425936 7 1 0.000208470 0.000173901 0.000103140 8 1 0.000299611 -0.000077799 0.000268197 9 1 0.000052508 -0.000018685 -0.000014753 10 1 0.000301210 -0.000072965 0.000267764 11 1 0.000070173 -0.000244257 0.000140547 12 1 0.000057876 -0.000238933 0.000154597 13 1 0.000279677 -0.000063642 0.000292369 14 1 -0.000009629 0.000008216 0.000056246 15 1 0.000196173 0.000179225 0.000117191 16 1 0.000278078 -0.000068476 0.000292801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574009 RMS 0.000255692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408096 RMS 0.000108757 Search for a saddle point. Step number 21 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 20 21 Eigenvalues --- 0.00574 0.01114 0.01398 0.01904 0.01981 Eigenvalues --- 0.03976 0.03977 0.04006 0.05195 0.05362 Eigenvalues --- 0.06085 0.06346 0.06433 0.06577 0.06709 Eigenvalues --- 0.07366 0.07786 0.08168 0.08315 0.08464 Eigenvalues --- 0.08759 0.08967 0.09864 0.14961 0.14982 Eigenvalues --- 0.15900 0.17556 0.19296 0.34364 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35137 0.35642 0.38767 0.40723 Eigenvalues --- 0.42220 0.429541000.000001000.000001000.00000 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 -0.01037 0.00913 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00841 0.01037 -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 -0.01037 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 0.01037 -0.00913 0.00118 A25 A26 A27 A28 A29 1 0.00841 0.01006 -0.01360 -0.00841 -0.01006 A30 D1 D2 D3 D4 1 0.01360 -0.08271 -0.08182 -0.08800 -0.08711 D5 D6 D7 D8 D9 1 -0.09621 -0.08271 -0.08800 -0.09532 -0.08182 D10 D11 D12 D13 D14 1 -0.08711 0.20497 0.21187 0.20853 0.20853 D15 D16 D17 D18 D19 1 0.21543 0.21209 0.21187 0.21877 0.21543 D20 D21 D22 D23 D24 1 -0.09621 -0.09532 -0.08800 -0.08711 -0.08271 D25 D26 D27 D28 D29 1 -0.08182 -0.08271 -0.08800 -0.08182 -0.08711 D30 D31 D32 D33 D34 1 -0.09621 -0.09532 0.20497 0.20853 0.21187 D35 D36 D37 D38 D39 1 0.20853 0.21209 0.21543 0.21187 0.21543 D40 D41 D42 1 0.21877 -0.09621 -0.09532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05298 0.00286 0.00000 0.00574 2 R2 0.00411 0.00000 0.00001 0.01114 3 R3 0.00303 0.00000 0.00000 0.01398 4 R4 -0.05298 -0.00286 -0.00003 0.01904 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58400 0.00000 -0.00019 0.03976 7 R7 -0.00411 0.00000 0.00000 0.03977 8 R8 -0.00303 0.00000 0.00000 0.04006 9 R9 -0.05298 0.00286 0.00000 0.05195 10 R10 -0.00303 0.00000 0.00000 0.05362 11 R11 -0.00411 0.00000 0.00000 0.06085 12 R12 0.05298 -0.00286 0.00000 0.06346 13 R13 0.00000 0.00000 0.00000 0.06433 14 R14 0.00411 0.00000 0.00000 0.06577 15 R15 0.00303 0.00000 0.00000 0.06709 16 R16 -0.58400 0.00000 0.00002 0.07366 17 A1 -0.04577 -0.01037 0.00000 0.07786 18 A2 -0.01355 0.00913 0.00000 0.08168 19 A3 -0.02077 -0.00118 0.00000 0.08315 20 A4 0.00000 0.00000 0.00003 0.08464 21 A5 -0.00629 0.00438 0.00000 0.08759 22 A6 0.00629 -0.00438 0.00001 0.08967 23 A7 -0.10923 -0.00841 0.00000 0.09864 24 A8 0.04577 0.01037 0.00000 0.14961 25 A9 0.01355 -0.00913 0.00000 0.14982 26 A10 -0.04373 -0.01006 0.00000 0.15900 27 A11 0.00025 0.01360 0.00017 0.17556 28 A12 0.02077 0.00118 0.00000 0.19296 29 A13 -0.10923 0.00841 -0.00011 0.34364 30 A14 0.00025 -0.01360 0.00000 0.34436 31 A15 -0.04373 0.01006 0.00000 0.34436 32 A16 0.01355 0.00913 0.00000 0.34436 33 A17 0.04577 -0.01037 0.00000 0.34443 34 A18 0.02077 -0.00118 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00629 0.00438 0.00000 0.34596 37 A21 -0.00629 -0.00438 -0.00002 0.35137 38 A22 -0.04577 0.01037 0.00097 0.35642 39 A23 -0.01355 -0.00913 0.00000 0.38767 40 A24 -0.02077 0.00118 0.00000 0.40723 41 A25 0.10923 0.00841 0.00000 0.42220 42 A26 0.04373 0.01006 0.00013 0.42954 43 A27 -0.00025 -0.01360 0.000001000.00000 44 A28 0.10923 -0.00841 0.000001000.00000 45 A29 0.04373 -0.01006 0.000001000.00000 46 A30 -0.00025 0.01360 0.000001000.00000 47 D1 0.16452 -0.08271 0.000001000.00000 48 D2 0.16325 -0.08182 0.000001000.00000 49 D3 -0.00605 -0.08800 0.000001000.00000 50 D4 -0.00732 -0.08711 0.000001000.00000 51 D5 0.05422 -0.09621 0.000001000.00000 52 D6 0.16452 -0.08271 0.000001000.00000 53 D7 -0.00605 -0.08800 0.000001000.00000 54 D8 0.05295 -0.09532 0.000001000.00000 55 D9 0.16325 -0.08182 0.000001000.00000 56 D10 -0.00732 -0.08711 0.000001000.00000 57 D11 0.00000 0.20497 0.000001000.00000 58 D12 -0.00214 0.21187 0.000001000.00000 59 D13 0.01451 0.20853 0.000001000.00000 60 D14 -0.01451 0.20853 0.000001000.00000 61 D15 -0.01665 0.21543 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00214 0.21187 0.000001000.00000 64 D18 0.00000 0.21877 0.000001000.00000 65 D19 0.01665 0.21543 0.000001000.00000 66 D20 -0.05422 -0.09621 0.000001000.00000 67 D21 -0.05295 -0.09532 0.000001000.00000 68 D22 0.00605 -0.08800 0.000001000.00000 69 D23 0.00732 -0.08711 0.000001000.00000 70 D24 -0.16452 -0.08271 0.000001000.00000 71 D25 -0.16325 -0.08182 0.000001000.00000 72 D26 -0.16452 -0.08271 0.000001000.00000 73 D27 0.00605 -0.08800 0.000001000.00000 74 D28 -0.16325 -0.08182 0.000001000.00000 75 D29 0.00732 -0.08711 0.000001000.00000 76 D30 0.05422 -0.09621 0.000001000.00000 77 D31 0.05295 -0.09532 0.000001000.00000 78 D32 0.00000 0.20497 0.000001000.00000 79 D33 0.01451 0.20853 0.000001000.00000 80 D34 -0.00214 0.21187 0.000001000.00000 81 D35 -0.01451 0.20853 0.000001000.00000 82 D36 0.00000 0.21209 0.000001000.00000 83 D37 -0.01665 0.21543 0.000001000.00000 84 D38 0.00214 0.21187 0.000001000.00000 85 D39 0.01665 0.21543 0.000001000.00000 86 D40 0.00000 0.21877 0.000001000.00000 87 D41 -0.05422 -0.09621 0.000001000.00000 88 D42 -0.05295 -0.09532 0.000001000.00000 RFO step: Lambda0=5.737168011D-03 Lambda=-3.85555429D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052382 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00002 0.00000 -0.00009 -0.00013 2.63271 R2 2.05488 -0.00028 0.00000 -0.00082 -0.00102 2.05386 R3 2.05266 0.00041 0.00000 0.00115 0.00143 2.05409 R4 2.63284 -0.00002 0.00000 -0.00010 -0.00013 2.63271 R5 2.06198 -0.00004 0.00000 -0.00004 -0.00004 2.06194 R6 4.17151 -0.00003 0.00000 -0.00039 -0.00036 4.17115 R7 2.05488 -0.00028 0.00000 -0.00082 -0.00102 2.05386 R8 2.05266 0.00041 0.00000 0.00115 0.00143 2.05409 R9 2.63284 -0.00002 0.00000 -0.00009 -0.00013 2.63271 R10 2.05266 0.00041 0.00000 0.00115 0.00143 2.05409 R11 2.05488 -0.00028 0.00000 -0.00082 -0.00102 2.05386 R12 2.63284 -0.00002 0.00000 -0.00010 -0.00013 2.63271 R13 2.06198 -0.00004 0.00000 -0.00004 -0.00004 2.06194 R14 2.05488 -0.00028 0.00000 -0.00082 -0.00102 2.05386 R15 2.05266 0.00041 0.00000 0.00115 0.00143 2.05409 R16 4.17151 -0.00003 0.00000 -0.00039 -0.00036 4.17115 A1 2.08906 0.00003 0.00000 0.00068 0.00090 2.08996 A2 2.07669 -0.00003 0.00000 -0.00067 -0.00084 2.07585 A3 1.99745 -0.00001 0.00000 -0.00020 -0.00025 1.99720 A4 2.13388 0.00007 0.00000 0.00028 0.00038 2.13426 A5 2.04476 -0.00003 0.00000 -0.00019 -0.00025 2.04451 A6 2.04476 -0.00003 0.00000 -0.00019 -0.00025 2.04451 A7 1.80617 -0.00001 0.00000 0.00007 0.00007 1.80624 A8 2.08906 0.00003 0.00000 0.00069 0.00090 2.08996 A9 2.07669 -0.00003 0.00000 -0.00069 -0.00084 2.07585 A10 1.77830 0.00004 0.00000 0.00062 0.00068 1.77898 A11 1.57989 -0.00001 0.00000 -0.00046 -0.00054 1.57935 A12 1.99745 -0.00001 0.00000 -0.00020 -0.00025 1.99720 A13 1.80617 -0.00001 0.00000 0.00008 0.00007 1.80624 A14 1.57989 -0.00001 0.00000 -0.00048 -0.00054 1.57935 A15 1.77830 0.00004 0.00000 0.00064 0.00068 1.77898 A16 2.07669 -0.00003 0.00000 -0.00067 -0.00084 2.07585 A17 2.08906 0.00003 0.00000 0.00068 0.00090 2.08996 A18 1.99745 -0.00001 0.00000 -0.00020 -0.00025 1.99720 A19 2.13388 0.00007 0.00000 0.00028 0.00038 2.13426 A20 2.04476 -0.00003 0.00000 -0.00019 -0.00025 2.04451 A21 2.04476 -0.00003 0.00000 -0.00019 -0.00025 2.04451 A22 2.08906 0.00003 0.00000 0.00069 0.00090 2.08996 A23 2.07669 -0.00003 0.00000 -0.00069 -0.00084 2.07585 A24 1.99745 -0.00001 0.00000 -0.00020 -0.00025 1.99720 A25 1.80617 -0.00001 0.00000 0.00008 0.00007 1.80624 A26 1.77830 0.00004 0.00000 0.00064 0.00068 1.77898 A27 1.57989 -0.00001 0.00000 -0.00048 -0.00054 1.57935 A28 1.80617 -0.00001 0.00000 0.00007 0.00007 1.80624 A29 1.77830 0.00004 0.00000 0.00062 0.00068 1.77898 A30 1.57989 -0.00001 0.00000 -0.00046 -0.00054 1.57935 D1 3.08206 0.00004 0.00000 0.00080 0.00097 3.08303 D2 0.31572 0.00004 0.00000 0.00116 0.00137 0.31709 D3 -0.59406 0.00002 0.00000 0.00033 0.00050 -0.59356 D4 2.92278 0.00002 0.00000 0.00070 0.00090 2.92368 D5 -1.12078 0.00002 0.00000 0.00025 0.00037 -1.12040 D6 -3.08206 -0.00004 0.00000 -0.00093 -0.00097 -3.08303 D7 0.59406 -0.00002 0.00000 -0.00047 -0.00050 0.59356 D8 1.64557 0.00002 0.00000 -0.00011 -0.00002 1.64554 D9 -0.31572 -0.00004 0.00000 -0.00129 -0.00137 -0.31709 D10 -2.92278 -0.00002 0.00000 -0.00083 -0.00090 -2.92368 D11 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D12 2.09500 -0.00003 0.00000 -0.00066 -0.00101 2.09399 D13 -2.17861 -0.00004 0.00000 -0.00091 -0.00133 -2.17994 D14 2.17861 0.00004 0.00000 0.00124 0.00133 2.17994 D15 -2.00957 0.00001 0.00000 0.00041 0.00031 -2.00926 D16 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D17 -2.09500 0.00003 0.00000 0.00099 0.00101 -2.09399 D18 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D19 2.00957 -0.00001 0.00000 -0.00008 -0.00031 2.00926 D20 1.12078 -0.00002 0.00000 -0.00040 -0.00037 1.12040 D21 -1.64557 -0.00002 0.00000 -0.00004 0.00002 -1.64554 D22 -0.59406 0.00002 0.00000 0.00033 0.00050 -0.59356 D23 2.92278 0.00002 0.00000 0.00070 0.00090 2.92368 D24 3.08206 0.00004 0.00000 0.00080 0.00097 3.08303 D25 0.31572 0.00004 0.00000 0.00116 0.00137 0.31709 D26 -3.08206 -0.00004 0.00000 -0.00093 -0.00097 -3.08303 D27 0.59406 -0.00002 0.00000 -0.00047 -0.00050 0.59356 D28 -0.31572 -0.00004 0.00000 -0.00129 -0.00137 -0.31709 D29 -2.92278 -0.00002 0.00000 -0.00083 -0.00090 -2.92368 D30 1.12078 -0.00002 0.00000 -0.00040 -0.00037 1.12040 D31 -1.64557 -0.00002 0.00000 -0.00004 0.00002 -1.64554 D32 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D33 2.17861 0.00004 0.00000 0.00124 0.00133 2.17994 D34 -2.09500 0.00003 0.00000 0.00099 0.00101 -2.09399 D35 -2.17861 -0.00004 0.00000 -0.00091 -0.00133 -2.17994 D36 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D37 2.00957 -0.00001 0.00000 -0.00008 -0.00031 2.00926 D38 2.09500 -0.00003 0.00000 -0.00066 -0.00101 2.09399 D39 -2.00957 0.00001 0.00000 0.00041 0.00031 -2.00926 D40 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D41 -1.12078 0.00002 0.00000 0.00025 0.00037 -1.12040 D42 1.64557 0.00002 0.00000 -0.00011 -0.00002 1.64554 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.817579D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0874 1.0868 1.0997 -DE/DX = -0.0003 ! ! R3 R(1,16) 1.0862 1.0885 1.098 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.3932 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0912 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2075 1.548 3.3631 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0874 1.0997 1.0868 -DE/DX = -0.0003 ! ! R8 R(3,13) 1.0862 1.098 1.0885 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.3932 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0862 1.098 1.0885 -DE/DX = 0.0004 ! ! R11 R(4,11) 1.0874 1.0997 1.0868 -DE/DX = -0.0003 ! ! R12 R(5,6) 1.3932 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0912 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0874 1.0868 1.0997 -DE/DX = -0.0003 ! ! R15 R(6,8) 1.0862 1.0885 1.098 -DE/DX = 0.0004 ! ! R16 R(1,6) 2.2075 3.3631 1.548 -DE/DX = 0.0 ! ! A1 A(2,1,15) 119.6942 121.8637 112.9086 -DE/DX = 0.0 ! ! A2 A(2,1,16) 118.9854 121.6474 113.0614 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.4455 116.4884 106.6418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2624 125.302 125.302 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 117.1559 118.9615 115.7318 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.1559 115.7318 118.9615 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4857 100.0 61.005 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.6942 112.9086 121.8637 -DE/DX = 0.0 ! ! A9 A(2,3,13) 118.9854 113.0614 121.6474 -DE/DX = 0.0 ! ! A10 A(4,3,12) 101.8891 111.4201 98.0109 -DE/DX = 0.0 ! ! A11 A(4,3,13) 90.5209 112.9149 112.003 -DE/DX = 0.0 ! ! A12 A(12,3,13) 114.4455 106.6418 116.4884 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.4857 100.0 61.005 -DE/DX = 0.0 ! ! A14 A(3,4,10) 90.5209 112.9149 112.003 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.8891 111.4201 98.0109 -DE/DX = 0.0 ! ! A16 A(5,4,10) 118.9854 113.0614 121.6474 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.6942 112.9086 121.8637 -DE/DX = 0.0 ! ! A18 A(10,4,11) 114.4455 106.6418 116.4884 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.2624 125.302 125.302 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.1559 115.7318 118.9615 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.1559 118.9615 115.7318 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6942 121.8637 112.9086 -DE/DX = 0.0 ! ! A23 A(5,6,8) 118.9854 121.6474 113.0614 -DE/DX = 0.0 ! ! A24 A(7,6,8) 114.4455 116.4884 106.6418 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.4857 61.005 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,15) 101.8891 98.0109 111.4201 -DE/DX = 0.0 ! ! A27 A(6,1,16) 90.5209 112.003 112.9149 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4857 61.005 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,7) 101.8891 98.0109 111.4201 -DE/DX = 0.0 ! ! A30 A(1,6,8) 90.5209 112.003 112.9149 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 176.5892 179.553 -122.9318 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 18.0893 0.379 57.8705 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -34.0369 -0.7212 -1.745 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 167.4632 -179.8952 179.0572 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.2157 -118.5717 -98.5781 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) -176.5892 122.9318 -179.553 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) 34.0369 1.745 0.7212 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 94.2841 60.626 80.5959 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -18.0893 -57.8705 -0.379 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -167.4632 -179.0572 179.8952 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 120.0349 120.4228 115.0279 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -124.8251 -119.5886 -122.107 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) 124.8251 119.5886 122.107 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -115.14 -119.9886 -122.8652 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -120.0349 -120.4228 -115.0279 -DE/DX = 0.0 ! ! D18 D(13,3,4,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,11) 115.14 119.9886 122.8652 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.2157 118.5717 98.5781 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -94.2841 -60.626 -80.5959 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -34.0369 -1.745 -0.7212 -DE/DX = 0.0 ! ! D23 D(10,4,5,9) 167.4632 179.0572 -179.8952 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 176.5892 -122.9318 179.553 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 18.0893 57.8705 0.379 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -176.5892 -179.553 122.9318 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) 34.0369 0.7212 1.745 -DE/DX = 0.0 ! ! D28 D(9,5,6,7) -18.0893 -0.379 -57.8705 -DE/DX = 0.0 ! ! D29 D(9,5,6,8) -167.4632 179.8952 -179.0572 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.2157 98.5781 118.5717 -DE/DX = 0.0 ! ! D31 D(6,1,2,14) -94.2841 -80.5959 -60.626 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,7) 124.8251 122.107 119.5886 -DE/DX = 0.0 ! ! D34 D(2,1,6,8) -120.0349 -115.0279 -120.4228 -DE/DX = 0.0 ! ! D35 D(15,1,6,5) -124.8251 -122.107 -119.5886 -DE/DX = 0.0 ! ! D36 D(15,1,6,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D37 D(15,1,6,8) 115.14 122.8652 119.9886 -DE/DX = 0.0 ! ! D38 D(16,1,6,5) 120.0349 115.0279 120.4228 -DE/DX = 0.0 ! ! D39 D(16,1,6,7) -115.14 -122.8652 -119.9886 -DE/DX = 0.0 ! ! D40 D(16,1,6,8) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.2157 -98.5781 -118.5717 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 94.2841 80.5959 60.626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262779 -2.013896 -0.141506 2 6 0 -1.092162 -0.846960 -0.883307 3 6 0 -0.499304 0.294572 -0.348012 4 6 0 -1.897370 0.899856 1.249473 5 6 0 -2.901779 -0.063498 1.184431 6 6 0 -2.660845 -1.408612 1.455979 7 1 0 -3.462556 -2.133827 1.338695 8 1 0 -1.925703 -1.669541 2.211862 9 1 0 -3.780946 0.173481 0.583165 10 1 0 -1.111665 0.791811 1.991680 11 1 0 -2.119027 1.928510 0.975295 12 1 0 -0.437197 1.200372 -0.946428 13 1 0 0.298910 0.181112 0.379903 14 1 0 -1.734885 -0.712349 -1.754744 15 1 0 -1.780727 -2.861965 -0.583029 16 1 0 -0.515129 -2.280240 0.600086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440197 1.393240 0.000000 4 C 3.290513 2.872017 2.207468 0.000000 5 C 2.872017 2.857284 2.872017 1.393240 0.000000 6 C 2.207468 2.872017 3.290513 2.440197 1.393240 7 H 2.654128 3.494580 4.186044 3.414821 2.150473 8 H 2.469087 3.309306 3.527791 2.743865 2.141895 9 H 3.413346 3.228219 3.413346 2.125899 1.091153 10 H 3.527791 3.309306 2.469087 1.086222 2.141895 11 H 4.186044 3.494580 2.654128 1.087398 2.150473 12 H 3.414821 2.150473 1.087398 2.654128 3.494580 13 H 2.743865 2.141895 1.086222 2.469087 3.309306 14 H 2.125899 1.091153 2.125899 3.413346 3.228219 15 H 1.087398 2.150473 3.414821 4.186044 3.494580 16 H 1.086222 2.141895 2.743865 3.527791 3.309306 6 7 8 9 10 6 C 0.000000 7 H 1.087398 0.000000 8 H 1.086222 1.827540 0.000000 9 H 2.125899 2.448646 3.080797 0.000000 10 H 2.743865 3.809520 2.601806 3.080797 0.000000 11 H 3.414821 4.294149 3.809520 2.448646 1.827540 12 H 4.186044 5.048908 4.519607 3.817698 3.042089 13 H 3.527791 4.519607 3.424893 4.084923 2.227217 14 H 3.413346 3.817698 4.084923 3.230616 4.084923 15 H 2.654128 2.655514 3.042089 3.817698 4.519607 16 H 2.469087 3.042089 2.227217 4.084923 3.424893 11 12 13 14 15 11 H 0.000000 12 H 2.655514 0.000000 13 H 3.042089 1.827540 0.000000 14 H 3.817698 2.448646 3.080797 0.000000 15 H 5.048908 4.294149 3.809520 2.448646 0.000000 16 H 4.519607 3.809520 2.601806 3.080797 1.827540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220099 1.103734 0.177244 2 6 0 0.000000 1.428642 -0.411749 3 6 0 -1.220099 1.103734 0.177244 4 6 0 -1.220099 -1.103734 0.177244 5 6 0 0.000000 -1.428642 -0.411749 6 6 0 1.220099 -1.103734 0.177244 7 1 0 2.147074 -1.327757 -0.345215 8 1 0 1.300903 -1.113609 1.260411 9 1 0 0.000000 -1.615308 -1.486817 10 1 0 -1.300903 -1.113609 1.260411 11 1 0 -2.147074 -1.327757 -0.345215 12 1 0 -2.147074 1.327757 -0.345215 13 1 0 -1.300903 1.113609 1.260411 14 1 0 0.000000 1.615308 -1.486817 15 1 0 2.147074 1.327757 -0.345215 16 1 0 1.300903 1.113609 1.260411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420013 3.5656202 2.2797060 ********************************************************************** 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 -- -10.18440 -10.18440 -10.18440 -10.18440 -10.17266 Alpha occ. eigenvalues -- -10.17264 -0.79545 -0.75759 -0.68435 -0.63889 Alpha occ. eigenvalues -- -0.56262 -0.52552 -0.47606 -0.44906 -0.43531 Alpha occ. eigenvalues -- -0.39906 -0.37896 -0.36764 -0.35425 -0.34026 Alpha occ. eigenvalues -- -0.33414 -0.22849 -0.21281 Alpha virt. eigenvalues -- 0.00186 0.00827 0.09649 0.11594 0.12935 Alpha virt. eigenvalues -- 0.13491 0.14018 0.17723 0.18752 0.19112 Alpha virt. eigenvalues -- 0.19579 0.23237 0.23470 0.26876 0.32848 Alpha virt. eigenvalues -- 0.36263 0.40842 0.48506 0.49966 0.54636 Alpha virt. eigenvalues -- 0.55111 0.55854 0.58253 0.60934 0.62006 Alpha virt. eigenvalues -- 0.64524 0.64791 0.67134 0.70502 0.72790 Alpha virt. eigenvalues -- 0.78241 0.79568 0.83963 0.85408 0.87107 Alpha virt. eigenvalues -- 0.87702 0.88173 0.89963 0.91137 0.92621 Alpha virt. eigenvalues -- 0.94180 0.95490 0.98063 1.01430 1.09259 Alpha virt. eigenvalues -- 1.13642 1.21477 1.21895 1.27810 1.42563 Alpha virt. eigenvalues -- 1.52965 1.53156 1.53283 1.60694 1.64473 Alpha virt. eigenvalues -- 1.73586 1.78231 1.81220 1.86666 1.89316 Alpha virt. eigenvalues -- 1.96335 2.01950 2.05453 2.05818 2.06343 Alpha virt. eigenvalues -- 2.07062 2.13682 2.18002 2.25887 2.25963 Alpha virt. eigenvalues -- 2.30123 2.31314 2.35470 2.50960 2.51915 Alpha virt. eigenvalues -- 2.56656 2.58160 2.76026 2.81148 2.85095 Alpha virt. eigenvalues -- 2.89338 4.11761 4.27091 4.29071 4.38708 Alpha virt. eigenvalues -- 4.42738 4.53550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092541 0.566560 -0.042887 -0.021211 -0.023268 0.107694 2 C 0.566560 4.723635 0.566560 -0.023268 -0.041494 -0.023268 3 C -0.042887 0.566560 5.092541 0.107694 -0.023268 -0.021211 4 C -0.021211 -0.023268 0.107694 5.092541 0.566560 -0.042887 5 C -0.023268 -0.041494 -0.023268 0.566560 4.723635 0.566560 6 C 0.107694 -0.023268 -0.021211 -0.042887 0.566560 5.092541 7 H -0.007193 0.000374 0.000207 0.005214 -0.025875 0.364803 8 H -0.013057 -0.001336 0.001180 -0.008925 -0.035385 0.370517 9 H 0.000338 -0.001124 0.000338 -0.054203 0.377097 -0.054203 10 H 0.001180 -0.001336 -0.013057 0.370517 -0.035385 -0.008925 11 H 0.000207 0.000374 -0.007193 0.364803 -0.025875 0.005214 12 H 0.005214 -0.025875 0.364803 -0.007193 0.000374 0.000207 13 H -0.008925 -0.035385 0.370517 -0.013057 -0.001336 0.001180 14 H -0.054203 0.377097 -0.054203 0.000338 -0.001124 0.000338 15 H 0.364803 -0.025875 0.005214 0.000207 0.000374 -0.007193 16 H 0.370517 -0.035385 -0.008925 0.001180 -0.001336 -0.013057 7 8 9 10 11 12 1 C -0.007193 -0.013057 0.000338 0.001180 0.000207 0.005214 2 C 0.000374 -0.001336 -0.001124 -0.001336 0.000374 -0.025875 3 C 0.000207 0.001180 0.000338 -0.013057 -0.007193 0.364803 4 C 0.005214 -0.008925 -0.054203 0.370517 0.364803 -0.007193 5 C -0.025875 -0.035385 0.377097 -0.035385 -0.025875 0.000374 6 C 0.364803 0.370517 -0.054203 -0.008925 0.005214 0.000207 7 H 0.567685 -0.041536 -0.007045 -0.000054 -0.000208 -0.000002 8 H -0.041536 0.575372 0.005749 0.004985 -0.000054 -0.000008 9 H -0.007045 0.005749 0.617577 0.005749 -0.007045 0.000054 10 H -0.000054 0.004985 0.005749 0.575372 -0.041536 0.000858 11 H -0.000208 -0.000054 -0.007045 -0.041536 0.567685 -0.001467 12 H -0.000002 -0.000008 0.000054 0.000858 -0.001467 0.567685 13 H -0.000008 -0.000172 -0.000051 -0.003841 0.000858 -0.041536 14 H 0.000054 -0.000051 -0.000313 -0.000051 0.000054 -0.007045 15 H -0.001467 0.000858 0.000054 -0.000008 -0.000002 -0.000208 16 H 0.000858 -0.003841 -0.000051 -0.000172 -0.000008 -0.000054 13 14 15 16 1 C -0.008925 -0.054203 0.364803 0.370517 2 C -0.035385 0.377097 -0.025875 -0.035385 3 C 0.370517 -0.054203 0.005214 -0.008925 4 C -0.013057 0.000338 0.000207 0.001180 5 C -0.001336 -0.001124 0.000374 -0.001336 6 C 0.001180 0.000338 -0.007193 -0.013057 7 H -0.000008 0.000054 -0.001467 0.000858 8 H -0.000172 -0.000051 0.000858 -0.003841 9 H -0.000051 -0.000313 0.000054 -0.000051 10 H -0.003841 -0.000051 -0.000008 -0.000172 11 H 0.000858 0.000054 -0.000002 -0.000008 12 H -0.041536 -0.007045 -0.000208 -0.000054 13 H 0.575372 0.005749 -0.000054 0.004985 14 H 0.005749 0.617577 -0.007045 0.005749 15 H -0.000054 -0.007045 0.567685 -0.041536 16 H 0.004985 0.005749 -0.041536 0.575372 Mulliken atomic charges: 1 1 C -0.338311 2 C -0.020252 3 C -0.338311 4 C -0.338311 5 C -0.020252 6 C -0.338311 7 H 0.144194 8 H 0.145703 9 H 0.117081 10 H 0.145703 11 H 0.144194 12 H 0.144194 13 H 0.145703 14 H 0.117081 15 H 0.144194 16 H 0.145703 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048414 2 C 0.096829 3 C -0.048414 4 C -0.048414 5 C 0.096829 6 C -0.048414 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): = 605.6604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0621 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5737 YY= -42.4875 ZZ= -35.6037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3146 YY= -4.5992 ZZ= 2.2846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2213 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5412 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2187 YYYY= -436.3215 ZZZZ= -94.8009 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.5614 XXZZ= -70.2433 YYZZ= -79.0144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251287137682D+02 E-N=-9.924052238984D+02 KE= 2.321697581200D+02 Symmetry A1 KE= 7.471381152175D+01 Symmetry A2 KE= 3.981792573709D+01 Symmetry B1 KE= 4.133589720238D+01 Symmetry B2 KE= 7.630212365881D+01 1|1|UNPC-UNK|FTS|RB3LYP|6-31G(d)|C6H10|PCUSER|01-Nov-2012|0||# OPT=QST 2 FREQ B3LYP/6-31G(D) GEOM=CONNECTIVITY||Title Card Required||0,1|C,0. 4427504806,-1.4875074321,-0.574089145|C,0.6133677938,-0.3205720294,-1. 3158907348|C,1.2062258118,0.8209601902,-0.7805948705|C,-0.1918405372,1 .426244356,0.8168897968|C,-1.1962492807,0.4628904738,0.7518477042|C,-0 .9553158684,-0.8822232662,1.0233955223|H,-1.7570268674,-1.6074390317,0 .9061112658|H,-0.2201736582,-1.1431527349,1.7792786992|H,-2.0754164486 ,0.6998690917,0.1505811877|H,0.5938648933,1.3181994041,1.5590965731|H, -0.413497412,2.4548981788,0.5427118034|H,1.2683321104,1.7267605047,-1. 3790116376|H,2.0044390164,0.707500075,-0.0526799604|H,-0.0293551539,-0 .185960472,-2.1873275595|H,-0.075197345,-2.3355767058,-1.0156121751|H, 1.1904004648,-1.7538520641,0.1675021658||Version=IA32W-G03RevC.01|Stat e=1-A1|HF=-234.543091|RMSD=2.851e-009|RMSF=2.557e-004|Dipole=0.0172863 ,-0.0042207,0.0167276|PG=C02V [SGV(C2H2),X(C4H8)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 5 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 01 14:43:34 2012. 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=11,27=262144000/1; 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: C:\G03W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,0.4427504806,-1.4875074321,-0.574089145 C,0,0.6133677938,-0.3205720294,-1.3158907348 C,0,1.2062258118,0.8209601902,-0.7805948705 C,0,-0.1918405372,1.426244356,0.8168897968 C,0,-1.1962492807,0.4628904738,0.7518477042 C,0,-0.9553158684,-0.8822232662,1.0233955223 H,0,-1.7570268674,-1.6074390317,0.9061112658 H,0,-0.2201736582,-1.1431527349,1.7792786992 H,0,-2.0754164486,0.6998690917,0.1505811877 H,0,0.5938648933,1.3181994041,1.5590965731 H,0,-0.413497412,2.4548981788,0.5427118034 H,0,1.2683321104,1.7267605047,-1.3790116376 H,0,2.0044390164,0.707500075,-0.0526799604 H,0,-0.0293551539,-0.185960472,-2.1873275595 H,0,-0.075197345,-2.3355767058,-1.0156121751 H,0,1.1904004648,-1.7538520641,0.1675021658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0912 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.2075 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0862 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0874 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.2075 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 119.6942 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 118.9854 calculate D2E/DX2 analytically ! ! A3 A(15,1,16) 114.4455 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2624 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.1559 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 117.1559 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4857 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.6942 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 118.9854 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 101.8891 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 90.5209 calculate D2E/DX2 analytically ! ! A12 A(12,3,13) 114.4455 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.4857 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 90.5209 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 101.8891 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 118.9854 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 119.6942 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 114.4455 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.2624 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.1559 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.1559 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.6942 calculate D2E/DX2 analytically ! ! A23 A(5,6,8) 118.9854 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 114.4455 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.4857 calculate D2E/DX2 analytically ! ! A26 A(6,1,15) 101.8891 calculate D2E/DX2 analytically ! ! A27 A(6,1,16) 90.5209 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4857 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 101.8891 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 90.5209 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 176.5892 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 18.0893 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -34.0369 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 167.4632 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.2157 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) -176.5892 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,13) 34.0369 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 94.2841 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) -18.0893 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -167.4632 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,10) 120.0349 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -124.8251 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,5) 124.8251 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,10) -115.14 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) -120.0349 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,11) 115.14 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.2157 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -94.2841 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -34.0369 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,9) 167.4632 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 176.5892 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 18.0893 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -176.5892 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,8) 34.0369 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,7) -18.0893 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,8) -167.4632 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.2157 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,14) -94.2841 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,7) 124.8251 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,8) -120.0349 calculate D2E/DX2 analytically ! ! D35 D(15,1,6,5) -124.8251 calculate D2E/DX2 analytically ! ! D36 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D37 D(15,1,6,8) 115.14 calculate D2E/DX2 analytically ! ! D38 D(16,1,6,5) 120.0349 calculate D2E/DX2 analytically ! ! D39 D(16,1,6,7) -115.14 calculate D2E/DX2 analytically ! ! D40 D(16,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.2157 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 94.2841 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 0.442750 -1.487507 -0.574089 2 6 0 0.613368 -0.320572 -1.315891 3 6 0 1.206226 0.820960 -0.780595 4 6 0 -0.191841 1.426244 0.816890 5 6 0 -1.196249 0.462890 0.751848 6 6 0 -0.955316 -0.882223 1.023396 7 1 0 -1.757027 -1.607439 0.906111 8 1 0 -0.220174 -1.143153 1.779279 9 1 0 -2.075416 0.699869 0.150581 10 1 0 0.593865 1.318199 1.559097 11 1 0 -0.413497 2.454898 0.542712 12 1 0 1.268332 1.726761 -1.379012 13 1 0 2.004439 0.707500 -0.052680 14 1 0 -0.029355 -0.185960 -2.187328 15 1 0 -0.075197 -2.335577 -1.015612 16 1 0 1.190400 -1.753852 0.167502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393240 0.000000 3 C 2.440197 1.393240 0.000000 4 C 3.290513 2.872017 2.207468 0.000000 5 C 2.872017 2.857284 2.872017 1.393240 0.000000 6 C 2.207468 2.872017 3.290513 2.440197 1.393240 7 H 2.654128 3.494580 4.186044 3.414821 2.150473 8 H 2.469087 3.309306 3.527791 2.743865 2.141895 9 H 3.413346 3.228219 3.413346 2.125899 1.091153 10 H 3.527791 3.309306 2.469087 1.086222 2.141895 11 H 4.186044 3.494580 2.654128 1.087398 2.150473 12 H 3.414821 2.150473 1.087398 2.654128 3.494580 13 H 2.743865 2.141895 1.086222 2.469087 3.309306 14 H 2.125899 1.091153 2.125899 3.413346 3.228219 15 H 1.087398 2.150473 3.414821 4.186044 3.494580 16 H 1.086222 2.141895 2.743865 3.527791 3.309306 6 7 8 9 10 6 C 0.000000 7 H 1.087398 0.000000 8 H 1.086222 1.827540 0.000000 9 H 2.125899 2.448646 3.080797 0.000000 10 H 2.743865 3.809520 2.601806 3.080797 0.000000 11 H 3.414821 4.294149 3.809520 2.448646 1.827540 12 H 4.186044 5.048908 4.519607 3.817698 3.042089 13 H 3.527791 4.519607 3.424893 4.084923 2.227217 14 H 3.413346 3.817698 4.084923 3.230616 4.084923 15 H 2.654128 2.655514 3.042089 3.817698 4.519607 16 H 2.469087 3.042089 2.227217 4.084923 3.424893 11 12 13 14 15 11 H 0.000000 12 H 2.655514 0.000000 13 H 3.042089 1.827540 0.000000 14 H 3.817698 2.448646 3.080797 0.000000 15 H 5.048908 4.294149 3.809520 2.448646 0.000000 16 H 4.519607 3.809520 2.601806 3.080797 1.827540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 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 1.220099 1.103734 0.177244 2 6 0 0.000000 1.428642 -0.411749 3 6 0 -1.220099 1.103734 0.177244 4 6 0 -1.220099 -1.103734 0.177244 5 6 0 0.000000 -1.428642 -0.411749 6 6 0 1.220099 -1.103734 0.177244 7 1 0 2.147074 -1.327757 -0.345215 8 1 0 1.300903 -1.113609 1.260411 9 1 0 0.000000 -1.615308 -1.486817 10 1 0 -1.300903 -1.113609 1.260411 11 1 0 -2.147074 -1.327757 -0.345215 12 1 0 -2.147074 1.327757 -0.345215 13 1 0 -1.300903 1.113609 1.260411 14 1 0 0.000000 1.615308 -1.486817 15 1 0 2.147074 1.327757 -0.345215 16 1 0 1.300903 1.113609 1.260411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420013 3.5656202 2.2797060 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 225.1287137682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 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: C:\G03W\Scratch\gxx.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) = -234.543091015 A.U. after 1 cycles Convg = 0.5817D-09 -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. 11 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= 1.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 123 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 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 -- -10.18440 -10.18440 -10.18440 -10.18440 -10.17266 Alpha occ. eigenvalues -- -10.17264 -0.79545 -0.75759 -0.68435 -0.63889 Alpha occ. eigenvalues -- -0.56262 -0.52552 -0.47606 -0.44906 -0.43531 Alpha occ. eigenvalues -- -0.39906 -0.37896 -0.36764 -0.35425 -0.34026 Alpha occ. eigenvalues -- -0.33414 -0.22849 -0.21281 Alpha virt. eigenvalues -- 0.00186 0.00827 0.09649 0.11594 0.12935 Alpha virt. eigenvalues -- 0.13491 0.14018 0.17723 0.18752 0.19112 Alpha virt. eigenvalues -- 0.19579 0.23237 0.23470 0.26876 0.32848 Alpha virt. eigenvalues -- 0.36263 0.40842 0.48506 0.49966 0.54636 Alpha virt. eigenvalues -- 0.55111 0.55854 0.58253 0.60934 0.62006 Alpha virt. eigenvalues -- 0.64524 0.64791 0.67134 0.70502 0.72790 Alpha virt. eigenvalues -- 0.78241 0.79568 0.83963 0.85408 0.87107 Alpha virt. eigenvalues -- 0.87702 0.88173 0.89963 0.91137 0.92621 Alpha virt. eigenvalues -- 0.94180 0.95490 0.98063 1.01430 1.09259 Alpha virt. eigenvalues -- 1.13642 1.21477 1.21895 1.27810 1.42563 Alpha virt. eigenvalues -- 1.52965 1.53156 1.53283 1.60694 1.64473 Alpha virt. eigenvalues -- 1.73586 1.78231 1.81220 1.86666 1.89316 Alpha virt. eigenvalues -- 1.96335 2.01950 2.05453 2.05818 2.06343 Alpha virt. eigenvalues -- 2.07062 2.13682 2.18002 2.25887 2.25963 Alpha virt. eigenvalues -- 2.30123 2.31314 2.35470 2.50960 2.51915 Alpha virt. eigenvalues -- 2.56656 2.58160 2.76026 2.81148 2.85095 Alpha virt. eigenvalues -- 2.89338 4.11761 4.27091 4.29071 4.38708 Alpha virt. eigenvalues -- 4.42738 4.53550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092541 0.566560 -0.042887 -0.021211 -0.023268 0.107694 2 C 0.566560 4.723635 0.566560 -0.023268 -0.041494 -0.023268 3 C -0.042887 0.566560 5.092541 0.107694 -0.023268 -0.021211 4 C -0.021211 -0.023268 0.107694 5.092541 0.566560 -0.042887 5 C -0.023268 -0.041494 -0.023268 0.566560 4.723635 0.566560 6 C 0.107694 -0.023268 -0.021211 -0.042887 0.566560 5.092541 7 H -0.007193 0.000374 0.000207 0.005214 -0.025875 0.364803 8 H -0.013057 -0.001336 0.001180 -0.008925 -0.035385 0.370517 9 H 0.000338 -0.001124 0.000338 -0.054203 0.377097 -0.054203 10 H 0.001180 -0.001336 -0.013057 0.370517 -0.035385 -0.008925 11 H 0.000207 0.000374 -0.007193 0.364803 -0.025875 0.005214 12 H 0.005214 -0.025875 0.364803 -0.007193 0.000374 0.000207 13 H -0.008925 -0.035385 0.370517 -0.013057 -0.001336 0.001180 14 H -0.054203 0.377097 -0.054203 0.000338 -0.001124 0.000338 15 H 0.364803 -0.025875 0.005214 0.000207 0.000374 -0.007193 16 H 0.370517 -0.035385 -0.008925 0.001180 -0.001336 -0.013057 7 8 9 10 11 12 1 C -0.007193 -0.013057 0.000338 0.001180 0.000207 0.005214 2 C 0.000374 -0.001336 -0.001124 -0.001336 0.000374 -0.025875 3 C 0.000207 0.001180 0.000338 -0.013057 -0.007193 0.364803 4 C 0.005214 -0.008925 -0.054203 0.370517 0.364803 -0.007193 5 C -0.025875 -0.035385 0.377097 -0.035385 -0.025875 0.000374 6 C 0.364803 0.370517 -0.054203 -0.008925 0.005214 0.000207 7 H 0.567685 -0.041536 -0.007045 -0.000054 -0.000208 -0.000002 8 H -0.041536 0.575372 0.005749 0.004985 -0.000054 -0.000008 9 H -0.007045 0.005749 0.617577 0.005749 -0.007045 0.000054 10 H -0.000054 0.004985 0.005749 0.575372 -0.041536 0.000858 11 H -0.000208 -0.000054 -0.007045 -0.041536 0.567685 -0.001467 12 H -0.000002 -0.000008 0.000054 0.000858 -0.001467 0.567685 13 H -0.000008 -0.000172 -0.000051 -0.003841 0.000858 -0.041536 14 H 0.000054 -0.000051 -0.000313 -0.000051 0.000054 -0.007045 15 H -0.001467 0.000858 0.000054 -0.000008 -0.000002 -0.000208 16 H 0.000858 -0.003841 -0.000051 -0.000172 -0.000008 -0.000054 13 14 15 16 1 C -0.008925 -0.054203 0.364803 0.370517 2 C -0.035385 0.377097 -0.025875 -0.035385 3 C 0.370517 -0.054203 0.005214 -0.008925 4 C -0.013057 0.000338 0.000207 0.001180 5 C -0.001336 -0.001124 0.000374 -0.001336 6 C 0.001180 0.000338 -0.007193 -0.013057 7 H -0.000008 0.000054 -0.001467 0.000858 8 H -0.000172 -0.000051 0.000858 -0.003841 9 H -0.000051 -0.000313 0.000054 -0.000051 10 H -0.003841 -0.000051 -0.000008 -0.000172 11 H 0.000858 0.000054 -0.000002 -0.000008 12 H -0.041536 -0.007045 -0.000208 -0.000054 13 H 0.575372 0.005749 -0.000054 0.004985 14 H 0.005749 0.617577 -0.007045 0.005749 15 H -0.000054 -0.007045 0.567685 -0.041536 16 H 0.004985 0.005749 -0.041536 0.575372 Mulliken atomic charges: 1 1 C -0.338311 2 C -0.020252 3 C -0.338311 4 C -0.338311 5 C -0.020252 6 C -0.338311 7 H 0.144194 8 H 0.145703 9 H 0.117081 10 H 0.145703 11 H 0.144194 12 H 0.144194 13 H 0.145703 14 H 0.117081 15 H 0.144194 16 H 0.145703 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048414 2 C 0.096829 3 C -0.048414 4 C -0.048414 5 C 0.096829 6 C -0.048414 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 0.081218 2 C -0.121682 3 C 0.081218 4 C 0.081218 5 C -0.121682 6 C 0.081218 7 H -0.008754 8 H -0.013707 9 H 0.004166 10 H -0.013707 11 H -0.008754 12 H -0.008754 13 H -0.013707 14 H 0.004166 15 H -0.008754 16 H -0.013707 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058758 2 C -0.117516 3 C 0.058758 4 C 0.058758 5 C -0.117516 6 C 0.058758 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): = 605.6604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0621 Tot= 0.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5737 YY= -42.4875 ZZ= -35.6037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3146 YY= -4.5992 ZZ= 2.2846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2213 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5412 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5238 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2187 YYYY= -436.3215 ZZZZ= -94.8009 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.5614 XXZZ= -70.2433 YYZZ= -79.0144 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251287137682D+02 E-N=-9.924052239968D+02 KE= 2.321697581412D+02 Symmetry A1 KE= 7.471381153111D+01 Symmetry A2 KE= 3.981792573900D+01 Symmetry B1 KE= 4.133589721628D+01 Symmetry B2 KE= 7.630212365486D+01 Exact polarizability: 80.995 0.000 72.829 0.000 0.000 55.227 Approx polarizability: 140.216 0.000 124.946 0.000 0.000 81.629 Full mass-weighted force constant matrix: Low frequencies --- -530.5946 -11.3851 -0.0007 -0.0005 0.0004 12.1275 Low frequencies --- 19.1657 135.1730 261.2630 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1991972 4.5641579 0.5181855 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 -- -530.5946 135.1094 261.2630 Red. masses -- 9.1144 2.2432 6.7686 Frc consts -- 1.5118 0.0241 0.2722 IR Inten -- 0.3380 0.0000 0.2882 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 -0.04 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 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 -0.13 0.01 11 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 12 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 13 1 -0.04 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 0.01 14 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 15 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 16 1 -0.04 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.13 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.2212 384.4876 401.2040 Red. masses -- 4.4905 2.0905 1.7236 Frc consts -- 0.3044 0.1821 0.1635 IR Inten -- 0.0000 6.2869 2.0087 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 -0.16 0.21 -0.05 0.05 0.25 -0.09 0.37 -0.08 -0.05 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 -0.05 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 0.15 -0.24 -0.04 0.00 0.02 0.08 -0.04 0.02 0.27 13 1 0.16 -0.21 -0.05 0.05 0.25 0.09 0.37 -0.08 0.05 14 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 0.11 -0.10 15 1 0.15 0.24 0.04 0.00 0.02 0.08 0.04 0.02 0.27 16 1 0.16 0.21 0.05 -0.05 0.25 0.09 -0.37 -0.08 0.05 7 8 9 A1 A1 A1 Frequencies -- 403.5718 436.7934 747.7814 Red. masses -- 2.0907 1.8385 1.4101 Frc consts -- 0.2006 0.2067 0.4646 IR Inten -- 0.1492 0.0630 0.0103 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 0.11 -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 -0.11 -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 -0.12 0.03 -0.01 0.25 -0.02 0.37 -0.13 8 1 0.20 0.17 -0.06 -0.32 0.11 0.04 0.08 -0.22 0.01 9 1 0.00 -0.49 0.17 0.00 -0.30 -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 -0.12 -0.03 -0.01 0.25 0.02 0.37 -0.13 12 1 0.02 0.07 -0.12 -0.03 0.01 0.25 0.02 -0.37 -0.13 13 1 -0.20 -0.17 -0.06 0.32 -0.11 0.04 -0.08 0.22 0.01 14 1 0.00 0.49 0.17 0.00 0.30 -0.05 0.00 -0.23 -0.06 15 1 -0.02 0.07 -0.12 0.03 0.01 0.25 -0.02 -0.37 -0.13 16 1 0.20 -0.17 -0.06 -0.32 -0.11 0.04 0.08 0.22 0.01 10 11 12 B2 B1 B1 Frequencies -- 769.9139 782.6920 831.4355 Red. masses -- 1.4557 1.1092 1.0935 Frc consts -- 0.5084 0.4004 0.4454 IR Inten -- 39.3855 1.1370 23.7274 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 0.01 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 -0.01 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 0.03 0.00 -0.01 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 0.01 7 1 -0.01 -0.39 0.06 0.07 -0.26 0.19 -0.05 -0.39 0.03 8 1 -0.03 0.14 -0.02 -0.19 0.31 -0.03 0.04 -0.29 0.02 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 0.04 0.29 -0.02 11 1 0.01 -0.39 0.06 0.07 0.26 -0.19 -0.05 0.39 -0.03 12 1 -0.01 -0.39 -0.06 0.07 -0.26 -0.19 -0.05 -0.39 -0.03 13 1 -0.03 0.14 0.02 -0.19 0.31 0.03 0.04 -0.29 -0.02 14 1 0.00 -0.35 -0.08 -0.05 0.00 0.00 -0.07 0.00 0.00 15 1 0.01 -0.39 -0.06 0.07 0.26 0.19 -0.05 0.39 0.03 16 1 0.03 0.14 0.02 -0.19 -0.31 -0.03 0.04 0.29 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.5525 960.0329 981.5008 Red. masses -- 1.1877 1.0635 1.2308 Frc consts -- 0.5230 0.5775 0.6986 IR Inten -- 0.0000 0.0000 2.4241 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 -0.07 -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 0.07 -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 -0.19 -0.16 0.02 0.35 -0.07 8 1 0.16 -0.30 0.04 0.28 0.23 0.01 0.02 0.28 0.00 9 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.26 0.06 10 1 0.16 0.30 -0.04 0.28 -0.23 -0.01 -0.02 0.28 0.00 11 1 -0.08 -0.30 0.17 -0.17 0.19 0.16 -0.02 0.35 -0.07 12 1 0.08 -0.30 -0.17 0.17 0.19 -0.16 -0.02 -0.35 -0.07 13 1 -0.16 0.30 0.04 -0.28 -0.23 0.01 -0.02 -0.28 0.00 14 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.26 0.06 15 1 0.08 0.30 0.17 0.17 -0.19 0.16 0.02 -0.35 -0.07 16 1 -0.16 -0.30 -0.04 -0.28 0.23 -0.01 0.02 -0.28 0.00 16 17 18 B1 B2 A2 Frequencies -- 988.5886 1012.9263 1019.2867 Red. masses -- 1.0835 1.3873 1.2430 Frc consts -- 0.6239 0.8386 0.7609 IR Inten -- 0.0778 0.0567 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 0.24 0.01 -0.01 -0.26 -0.01 0.00 0.35 -0.01 9 1 0.27 0.00 0.00 0.00 0.18 -0.01 -0.01 0.00 0.00 10 1 0.27 -0.24 -0.01 0.01 -0.26 -0.01 0.00 -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 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.34 -0.03 13 1 0.27 0.24 -0.01 -0.01 -0.26 0.01 0.00 -0.35 -0.01 14 1 0.27 0.00 0.00 0.00 0.18 0.01 0.01 0.00 0.00 15 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.34 0.03 16 1 0.27 -0.24 0.01 0.01 -0.26 0.01 0.00 0.35 0.01 19 20 21 A1 B2 A1 Frequencies -- 1037.2184 1040.7950 1079.2240 Red. masses -- 1.4312 1.3993 1.3543 Frc consts -- 0.9071 0.8931 0.9293 IR Inten -- 0.1786 43.2246 0.0286 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 0.06 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 -0.06 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 0.24 0.11 0.21 -0.17 0.14 -0.20 -0.16 -0.13 -0.10 8 1 -0.08 0.24 0.00 0.07 -0.20 0.01 0.03 0.31 -0.03 9 1 0.00 0.35 -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 -0.24 0.11 0.21 0.17 0.14 -0.20 0.16 -0.13 -0.10 12 1 -0.24 -0.11 0.21 -0.17 0.14 0.20 0.16 0.13 -0.10 13 1 0.08 -0.24 0.00 0.07 -0.20 -0.01 -0.03 -0.31 -0.03 14 1 0.00 -0.35 -0.07 0.00 -0.45 -0.09 0.00 -0.43 -0.03 15 1 0.24 -0.11 0.21 0.17 0.14 0.20 -0.16 0.13 -0.10 16 1 -0.08 -0.24 0.00 -0.07 -0.20 -0.01 0.03 -0.31 -0.03 22 23 24 B2 B1 B2 Frequencies -- 1080.0207 1284.5487 1286.2928 Red. masses -- 1.3440 1.3795 2.1689 Frc consts -- 0.9237 1.3412 2.1143 IR Inten -- 6.8176 0.8521 0.2264 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 -0.09 -0.36 0.02 -0.21 -0.17 -0.04 0.43 0.04 0.07 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 0.09 -0.36 0.02 -0.21 0.17 0.04 -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 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 13 1 -0.09 -0.36 -0.02 -0.21 -0.17 0.04 0.43 0.04 -0.07 14 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 15 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 16 1 0.09 -0.36 -0.02 -0.21 0.17 -0.04 -0.43 0.04 -0.07 25 26 27 A1 A2 B1 Frequencies -- 1293.4517 1305.1814 1447.9751 Red. masses -- 2.0191 1.2582 1.3210 Frc consts -- 1.9902 1.2628 1.6318 IR Inten -- 0.5768 0.0000 4.0100 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 -0.42 -0.16 -0.06 -0.19 -0.04 -0.05 -0.20 0.02 0.03 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 -0.04 -0.09 0.01 0.03 -0.01 -0.05 -0.20 -0.06 0.27 13 1 0.42 0.16 -0.06 0.19 0.04 -0.05 -0.20 0.02 -0.03 14 1 0.00 -0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 15 1 0.04 -0.09 0.01 0.03 0.01 0.05 -0.20 0.06 -0.27 16 1 -0.42 0.16 -0.06 0.19 -0.04 0.05 -0.20 -0.02 0.03 28 29 30 A2 B2 A1 Frequencies -- 1460.2845 1542.4845 1556.6521 Red. masses -- 1.1876 1.3416 1.2932 Frc consts -- 1.4921 1.8807 1.8463 IR Inten -- 0.0000 0.3421 5.4626 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 0.28 -0.05 -0.03 0.31 -0.05 -0.07 -0.31 0.07 0.06 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 -0.20 -0.03 0.31 0.16 0.03 -0.34 0.16 0.02 -0.33 13 1 -0.28 0.05 -0.03 0.31 -0.05 0.07 0.31 -0.07 0.06 14 1 -0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 15 1 -0.20 0.03 -0.31 -0.16 0.03 -0.34 -0.16 0.02 -0.33 16 1 -0.28 -0.05 0.03 -0.31 -0.05 0.07 -0.31 -0.07 0.06 31 32 33 B1 A2 B2 Frequencies -- 1574.8261 1638.9891 3134.6480 Red. masses -- 1.8803 3.4766 1.0839 Frc consts -- 2.7475 5.5024 6.2750 IR Inten -- 0.1992 0.0000 8.1128 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 0.11 -0.03 -0.06 8 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 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 -0.11 -0.03 -0.06 12 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.11 -0.03 0.06 13 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 14 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 15 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.11 -0.03 0.06 16 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 34 35 36 A1 A2 B2 Frequencies -- 3137.8836 3149.6189 3153.7683 Red. masses -- 1.0852 1.0577 1.0616 Frc consts -- 6.2956 6.1822 6.2212 IR Inten -- 33.2015 0.0000 11.5371 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 0.10 -0.02 -0.06 -0.28 0.06 0.17 -0.27 0.06 0.16 8 1 0.00 0.00 0.02 -0.02 0.00 -0.37 -0.02 -0.01 -0.37 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 0.03 0.14 10 1 0.00 0.00 0.02 -0.02 0.00 0.37 0.02 -0.01 -0.37 11 1 -0.10 -0.02 -0.06 -0.28 -0.06 -0.17 0.27 0.06 0.16 12 1 -0.10 0.02 -0.06 0.28 -0.06 0.17 -0.27 0.06 -0.16 13 1 0.00 0.00 0.02 0.02 0.00 -0.37 -0.02 -0.01 0.37 14 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 0.03 -0.14 15 1 0.10 0.02 -0.06 0.28 0.06 -0.17 0.27 0.06 -0.16 16 1 0.00 0.00 0.02 0.02 0.00 0.37 0.02 -0.01 0.37 37 38 39 B1 A1 A2 Frequencies -- 3158.3454 3163.9597 3226.5160 Red. masses -- 1.0553 1.0603 1.1171 Frc consts -- 6.2021 6.2536 6.8520 IR Inten -- 34.2204 2.9336 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 -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 0.01 0.03 0.00 -0.01 -0.02 0.01 -0.04 4 6 -0.03 -0.01 0.01 0.03 0.00 -0.01 0.02 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 -0.01 -0.03 0.00 -0.01 0.02 -0.01 -0.04 7 1 0.30 -0.07 -0.18 0.30 -0.07 -0.18 -0.32 0.07 0.18 8 1 0.02 0.00 0.34 0.02 0.01 0.34 0.03 0.00 0.33 9 1 0.00 0.00 0.00 0.00 -0.02 -0.12 0.00 0.00 0.00 10 1 0.02 0.00 -0.34 -0.02 0.01 0.34 0.03 0.00 -0.33 11 1 0.30 0.07 0.18 -0.30 -0.07 -0.18 -0.32 -0.07 -0.18 12 1 0.30 -0.07 0.18 -0.30 0.07 -0.18 0.32 -0.07 0.18 13 1 0.02 0.00 -0.34 -0.02 -0.01 0.34 -0.03 0.00 0.33 14 1 0.00 0.00 0.00 0.00 0.02 -0.12 0.00 0.00 0.00 15 1 0.30 0.07 -0.18 0.30 0.07 -0.18 0.32 0.07 -0.18 16 1 0.02 0.00 0.34 0.02 -0.01 0.34 -0.03 0.00 -0.33 40 41 42 B2 B1 A1 Frequencies -- 3227.6498 3238.4954 3242.4476 Red. masses -- 1.1160 1.1148 1.1140 Frc consts -- 6.8499 6.8887 6.9008 IR Inten -- 0.8476 12.1810 50.4465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -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 0.02 -0.01 0.04 -0.02 0.01 -0.04 0.02 -0.01 0.04 4 6 -0.02 -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 0.02 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.01 0.04 7 1 -0.31 0.07 0.17 0.29 -0.07 -0.16 0.28 -0.07 -0.16 8 1 0.03 0.00 0.33 -0.03 0.00 -0.36 -0.03 0.00 -0.36 9 1 0.00 0.02 0.10 0.00 0.00 0.00 0.00 -0.02 -0.09 10 1 -0.03 0.00 0.33 -0.03 0.00 0.36 0.03 0.00 -0.36 11 1 0.31 0.07 0.17 0.29 0.07 0.16 -0.28 -0.07 -0.16 12 1 -0.31 0.07 -0.17 0.29 -0.07 0.16 -0.28 0.07 -0.16 13 1 0.03 0.00 -0.33 -0.03 0.00 0.36 0.03 0.00 -0.36 14 1 0.00 0.02 -0.10 0.00 0.00 0.00 0.00 0.02 -0.09 15 1 0.31 0.07 -0.17 0.29 0.07 -0.16 0.28 0.07 -0.16 16 1 -0.03 0.00 -0.33 -0.03 0.00 -0.36 -0.03 0.00 -0.36 ------------------- - 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 -- 406.29012 506.15072 791.65524 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 0.17112 0.10941 Rotational constants (GHZ): 4.44200 3.56562 2.27971 1 imaginary frequencies ignored. Zero-point vibrational energy 369536.3 (Joules/Mol) 88.32128 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.39 375.90 488.06 553.19 577.24 (Kelvin) 580.65 628.45 1075.89 1107.73 1126.12 1196.25 1243.90 1381.27 1412.16 1422.36 1457.37 1466.52 1492.32 1497.47 1552.76 1553.91 1848.18 1850.69 1860.99 1877.86 2083.31 2101.02 2219.29 2239.67 2265.82 2358.14 4510.05 4514.71 4531.59 4537.56 4544.15 4552.23 4642.23 4643.86 4659.47 4665.15 Zero-point correction= 0.140749 (Hartree/Particle) Thermal correction to Energy= 0.147087 Thermal correction to Enthalpy= 0.148031 Thermal correction to Gibbs Free Energy= 0.111989 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396004 Sum of electronic and thermal Enthalpies= -234.395060 Sum of electronic and thermal Free Energies= -234.431102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.529 75.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.213 Vibrational 90.521 18.567 11.515 Vibration 1 0.613 1.918 2.872 Vibration 2 0.669 1.744 1.653 Vibration 3 0.719 1.597 1.216 Vibration 4 0.753 1.503 1.021 Vibration 5 0.767 1.468 0.958 Vibration 6 0.769 1.462 0.950 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.308154D-51 -51.511232 -118.608995 Total V=0 0.169295D+14 13.228645 30.460080 Vib (Bot) 0.145992D-63 -63.835672 -146.987067 Vib (Bot) 1 0.150692D+01 0.178091 0.410070 Vib (Bot) 2 0.742971D+00 -0.129028 -0.297098 Vib (Bot) 3 0.547656D+00 -0.261493 -0.602109 Vib (Bot) 4 0.468770D+00 -0.329040 -0.757643 Vib (Bot) 5 0.443862D+00 -0.352752 -0.812242 Vib (Bot) 6 0.440490D+00 -0.356064 -0.819868 Vib (Bot) 7 0.396781D+00 -0.401449 -0.924370 Vib (V=0) 0.802057D+01 0.904205 2.082009 Vib (V=0) 1 0.208771D+01 0.319670 0.736067 Vib (V=0) 2 0.139555D+01 0.144745 0.333287 Vib (V=0) 3 0.124157D+01 0.093971 0.216377 Vib (V=0) 4 0.118538D+01 0.073857 0.170063 Vib (V=0) 5 0.116859D+01 0.067662 0.155798 Vib (V=0) 6 0.116636D+01 0.066831 0.153885 Vib (V=0) 7 0.113831D+01 0.056259 0.129542 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722175D+05 4.858642 11.187438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539738 -0.000117836 -0.000465104 2 6 0.000086881 -0.000019516 0.000103049 3 6 -0.000388942 0.000338115 -0.000505892 4 6 -0.000423217 0.000352955 -0.000466728 5 6 0.000104865 -0.000027302 0.000082499 6 6 -0.000574013 -0.000102997 -0.000425941 7 1 0.000208472 0.000173904 0.000103141 8 1 0.000299613 -0.000077799 0.000268198 9 1 0.000052509 -0.000018686 -0.000014751 10 1 0.000301212 -0.000072966 0.000267766 11 1 0.000070174 -0.000244261 0.000140548 12 1 0.000057876 -0.000238937 0.000154600 13 1 0.000279678 -0.000063643 0.000292371 14 1 -0.000009627 0.000008216 0.000056247 15 1 0.000196175 0.000179228 0.000117192 16 1 0.000278080 -0.000068476 0.000292803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574013 RMS 0.000255694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408098 RMS 0.000108758 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 --- -0.03647 0.00233 0.00720 0.00819 0.01311 Eigenvalues --- 0.01481 0.02387 0.02474 0.02991 0.03106 Eigenvalues --- 0.03785 0.03888 0.04155 0.04838 0.05281 Eigenvalues --- 0.05326 0.05475 0.05491 0.05596 0.05859 Eigenvalues --- 0.06503 0.06965 0.07553 0.10573 0.10819 Eigenvalues --- 0.12098 0.13133 0.17784 0.34703 0.34945 Eigenvalues --- 0.35614 0.35760 0.35934 0.36056 0.36074 Eigenvalues --- 0.36113 0.36129 0.36462 0.37922 0.43329 Eigenvalues --- 0.43576 0.515231000.000001000.000001000.00000 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 0.10130 0.00091 0.00166 -0.10130 0.00000 R6 R7 R8 R9 R10 1 0.57595 -0.00091 -0.00166 -0.10130 -0.00166 R11 R12 R13 R14 R15 1 -0.00091 0.10130 0.00000 0.00091 0.00166 R16 A1 A2 A3 A4 1 -0.57595 -0.03682 -0.04510 -0.01695 0.00000 A5 A6 A7 A8 A9 1 -0.01122 0.01122 -0.10325 0.03682 0.04510 A10 A11 A12 A13 A14 1 0.01170 -0.10121 0.01695 -0.10325 -0.10121 A15 A16 A17 A18 A19 1 0.01170 0.04510 0.03682 0.01695 0.00000 A20 A21 A22 A23 A24 1 0.01122 -0.01122 -0.03682 -0.04510 -0.01695 A25 A26 A27 A28 A29 1 0.10325 -0.01170 0.10121 0.10325 -0.01170 A30 D1 D2 D3 D4 1 0.10121 0.09227 0.09000 -0.11580 -0.11807 D5 D6 D7 D8 D9 1 0.05126 0.09227 -0.11580 0.04899 0.09000 D10 D11 D12 D13 D14 1 -0.11807 0.00000 0.00290 -0.00238 0.00238 D15 D16 D17 D18 D19 1 0.00528 0.00000 -0.00290 0.00000 -0.00528 D20 D21 D22 D23 D24 1 -0.05126 -0.04899 0.11580 0.11807 -0.09227 D25 D26 D27 D28 D29 1 -0.09000 -0.09227 0.11580 -0.09000 0.11807 D30 D31 D32 D33 D34 1 0.05126 0.04899 0.00000 -0.00238 0.00290 D35 D36 D37 D38 D39 1 0.00238 0.00000 0.00528 -0.00290 -0.00528 D40 D41 D42 1 0.00000 -0.05126 -0.04899 Angle between quadratic step and forces= 57.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064553 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00002 0.00000 -0.00003 -0.00003 2.63281 R2 2.05488 -0.00028 0.00000 -0.00079 -0.00079 2.05409 R3 2.05266 0.00041 0.00000 0.00117 0.00117 2.05383 R4 2.63284 -0.00002 0.00000 -0.00003 -0.00003 2.63281 R5 2.06198 -0.00004 0.00000 -0.00006 -0.00006 2.06192 R6 4.17151 -0.00003 0.00000 -0.00129 -0.00129 4.17022 R7 2.05488 -0.00028 0.00000 -0.00079 -0.00079 2.05409 R8 2.05266 0.00041 0.00000 0.00117 0.00117 2.05383 R9 2.63284 -0.00002 0.00000 -0.00003 -0.00003 2.63281 R10 2.05266 0.00041 0.00000 0.00117 0.00117 2.05383 R11 2.05488 -0.00028 0.00000 -0.00079 -0.00079 2.05409 R12 2.63284 -0.00002 0.00000 -0.00003 -0.00003 2.63281 R13 2.06198 -0.00004 0.00000 -0.00006 -0.00006 2.06192 R14 2.05488 -0.00028 0.00000 -0.00079 -0.00079 2.05409 R15 2.05266 0.00041 0.00000 0.00117 0.00117 2.05383 R16 4.17151 -0.00003 0.00000 -0.00129 -0.00129 4.17022 A1 2.08906 0.00003 0.00000 0.00053 0.00053 2.08959 A2 2.07669 -0.00003 0.00000 -0.00080 -0.00080 2.07589 A3 1.99745 -0.00001 0.00000 -0.00032 -0.00032 1.99713 A4 2.13388 0.00007 0.00000 0.00013 0.00013 2.13401 A5 2.04476 -0.00003 0.00000 -0.00016 -0.00016 2.04459 A6 2.04476 -0.00003 0.00000 -0.00016 -0.00016 2.04459 A7 1.80617 -0.00001 0.00000 0.00015 0.00015 1.80632 A8 2.08906 0.00003 0.00000 0.00053 0.00053 2.08959 A9 2.07669 -0.00003 0.00000 -0.00080 -0.00080 2.07589 A10 1.77830 0.00004 0.00000 0.00112 0.00112 1.77942 A11 1.57989 -0.00001 0.00000 -0.00025 -0.00025 1.57963 A12 1.99745 -0.00001 0.00000 -0.00032 -0.00032 1.99713 A13 1.80617 -0.00001 0.00000 0.00015 0.00015 1.80632 A14 1.57989 -0.00001 0.00000 -0.00025 -0.00025 1.57963 A15 1.77830 0.00004 0.00000 0.00112 0.00112 1.77942 A16 2.07669 -0.00003 0.00000 -0.00080 -0.00080 2.07589 A17 2.08906 0.00003 0.00000 0.00053 0.00053 2.08959 A18 1.99745 -0.00001 0.00000 -0.00032 -0.00032 1.99713 A19 2.13388 0.00007 0.00000 0.00013 0.00013 2.13401 A20 2.04476 -0.00003 0.00000 -0.00016 -0.00016 2.04459 A21 2.04476 -0.00003 0.00000 -0.00016 -0.00016 2.04459 A22 2.08906 0.00003 0.00000 0.00053 0.00053 2.08959 A23 2.07669 -0.00003 0.00000 -0.00080 -0.00080 2.07589 A24 1.99745 -0.00001 0.00000 -0.00032 -0.00032 1.99713 A25 1.80617 -0.00001 0.00000 0.00015 0.00015 1.80632 A26 1.77830 0.00004 0.00000 0.00112 0.00112 1.77942 A27 1.57989 -0.00001 0.00000 -0.00025 -0.00025 1.57963 A28 1.80617 -0.00001 0.00000 0.00015 0.00015 1.80632 A29 1.77830 0.00004 0.00000 0.00112 0.00112 1.77942 A30 1.57989 -0.00001 0.00000 -0.00025 -0.00025 1.57963 D1 3.08206 0.00004 0.00000 0.00138 0.00138 3.08345 D2 0.31572 0.00004 0.00000 0.00200 0.00200 0.31772 D3 -0.59406 0.00002 0.00000 0.00007 0.00007 -0.59399 D4 2.92278 0.00002 0.00000 0.00069 0.00069 2.92347 D5 -1.12078 0.00002 0.00000 0.00040 0.00040 -1.12038 D6 -3.08206 -0.00004 0.00000 -0.00138 -0.00138 -3.08345 D7 0.59406 -0.00002 0.00000 -0.00007 -0.00007 0.59399 D8 1.64557 0.00002 0.00000 -0.00022 -0.00022 1.64535 D9 -0.31572 -0.00004 0.00000 -0.00200 -0.00200 -0.31772 D10 -2.92278 -0.00002 0.00000 -0.00069 -0.00069 -2.92347 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09500 -0.00003 0.00000 -0.00088 -0.00088 2.09413 D13 -2.17861 -0.00004 0.00000 -0.00115 -0.00115 -2.17976 D14 2.17861 0.00004 0.00000 0.00115 0.00115 2.17976 D15 -2.00957 0.00001 0.00000 0.00027 0.00027 -2.00930 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09500 0.00003 0.00000 0.00088 0.00088 -2.09413 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.00957 -0.00001 0.00000 -0.00027 -0.00027 2.00930 D20 1.12078 -0.00002 0.00000 -0.00040 -0.00040 1.12038 D21 -1.64557 -0.00002 0.00000 0.00022 0.00022 -1.64535 D22 -0.59406 0.00002 0.00000 0.00007 0.00007 -0.59399 D23 2.92278 0.00002 0.00000 0.00069 0.00069 2.92347 D24 3.08206 0.00004 0.00000 0.00138 0.00138 3.08345 D25 0.31572 0.00004 0.00000 0.00200 0.00200 0.31772 D26 -3.08206 -0.00004 0.00000 -0.00138 -0.00138 -3.08345 D27 0.59406 -0.00002 0.00000 -0.00007 -0.00007 0.59399 D28 -0.31572 -0.00004 0.00000 -0.00200 -0.00200 -0.31772 D29 -2.92278 -0.00002 0.00000 -0.00069 -0.00069 -2.92347 D30 1.12078 -0.00002 0.00000 -0.00040 -0.00040 1.12038 D31 -1.64557 -0.00002 0.00000 0.00022 0.00022 -1.64535 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17861 0.00004 0.00000 0.00115 0.00115 2.17976 D34 -2.09500 0.00003 0.00000 0.00088 0.00088 -2.09413 D35 -2.17861 -0.00004 0.00000 -0.00115 -0.00115 -2.17976 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.00957 -0.00001 0.00000 -0.00027 -0.00027 2.00930 D38 2.09500 -0.00003 0.00000 -0.00088 -0.00088 2.09413 D39 -2.00957 0.00001 0.00000 0.00027 0.00027 -2.00930 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.12078 0.00002 0.00000 0.00040 0.00040 -1.12038 D42 1.64557 0.00002 0.00000 -0.00022 -0.00022 1.64535 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 01 14:46:45 2012.