Entering Link 1 = C:\G03W\l1.exe PID= 3184. 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 hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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=1,18=20,27=202/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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-07 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: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 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= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.414803584 A.U. after 11 cycles Convg = 0.4794D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17902 -11.17800 -11.17689 -11.17651 -11.17600 Alpha occ. eigenvalues -- -11.17573 -1.10855 -1.01517 -0.92286 -0.87826 Alpha occ. eigenvalues -- -0.82531 -0.70971 -0.66421 -0.60742 -0.60208 Alpha occ. eigenvalues -- -0.56709 -0.53997 -0.53477 -0.51166 -0.48763 Alpha occ. eigenvalues -- -0.44057 -0.26334 -0.25373 Alpha virt. eigenvalues -- 0.09394 0.11094 0.23667 0.29295 0.30373 Alpha virt. eigenvalues -- 0.31646 0.34695 0.34780 0.35829 0.35947 Alpha virt. eigenvalues -- 0.36747 0.39198 0.49042 0.50453 0.54145 Alpha virt. eigenvalues -- 0.58125 0.62196 0.83041 0.86462 0.94824 Alpha virt. eigenvalues -- 0.97384 0.97804 1.02930 1.04015 1.04062 Alpha virt. eigenvalues -- 1.04521 1.04773 1.10762 1.14811 1.21619 Alpha virt. eigenvalues -- 1.24730 1.24823 1.25177 1.30221 1.30918 Alpha virt. eigenvalues -- 1.34838 1.34968 1.35673 1.35680 1.36931 Alpha virt. eigenvalues -- 1.43305 1.45595 1.59669 1.61475 1.76055 Alpha virt. eigenvalues -- 1.76558 1.76818 2.05929 2.11143 2.31781 Alpha virt. eigenvalues -- 2.95013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257788 0.466096 -0.071046 -0.003845 -0.054647 0.034700 2 C 0.466096 5.855495 0.466096 -0.054647 -0.509501 -0.054647 3 C -0.071046 0.466096 5.257788 0.034700 -0.054647 -0.003845 4 C -0.003845 -0.054647 0.034700 5.257788 0.466096 -0.071046 5 C -0.054647 -0.509501 -0.054647 0.466096 5.855495 0.466096 6 C 0.034700 -0.054647 -0.003845 -0.071046 0.466096 5.257788 7 H -0.001284 0.000637 -0.000017 0.001845 -0.047376 0.389083 8 H -0.000571 0.001056 0.000114 0.000242 -0.052102 0.392772 9 H 0.002278 -0.053868 0.002278 -0.045256 0.424454 -0.045256 10 H 0.000114 0.001056 -0.000571 0.392772 -0.052102 0.000242 11 H -0.000017 0.000637 -0.001284 0.389083 -0.047376 0.001845 12 H 0.001845 -0.047376 0.389083 -0.001284 0.000637 -0.000017 13 H 0.000242 -0.052102 0.392772 -0.000571 0.001056 0.000114 14 H -0.045256 0.424454 -0.045256 0.002278 -0.053868 0.002278 15 H 0.389083 -0.047376 0.001845 -0.000017 0.000637 -0.001284 16 H 0.392772 -0.052102 0.000242 0.000114 0.001056 -0.000571 7 8 9 10 11 12 1 C -0.001284 -0.000571 0.002278 0.000114 -0.000017 0.001845 2 C 0.000637 0.001056 -0.053868 0.001056 0.000637 -0.047376 3 C -0.000017 0.000114 0.002278 -0.000571 -0.001284 0.389083 4 C 0.001845 0.000242 -0.045256 0.392772 0.389083 -0.001284 5 C -0.047376 -0.052102 0.424454 -0.052102 -0.047376 0.000637 6 C 0.389083 0.392772 -0.045256 0.000242 0.001845 -0.000017 7 H 0.470728 -0.026049 -0.001334 0.000009 -0.000048 0.000000 8 H -0.026049 0.474419 0.002070 0.001592 0.000009 0.000001 9 H -0.001334 0.002070 0.505285 0.002070 -0.001334 0.000147 10 H 0.000009 0.001592 0.002070 0.474419 -0.026049 0.000008 11 H -0.000048 0.000009 -0.001334 -0.026049 0.470728 -0.000105 12 H 0.000000 0.000001 0.000147 0.000008 -0.000105 0.470728 13 H 0.000001 -0.000015 -0.000107 -0.000151 0.000008 -0.026049 14 H 0.000147 -0.000107 -0.030942 -0.000107 0.000147 -0.001334 15 H -0.000105 0.000008 0.000147 0.000001 0.000000 -0.000048 16 H 0.000008 -0.000151 -0.000107 -0.000015 0.000001 0.000009 13 14 15 16 1 C 0.000242 -0.045256 0.389083 0.392772 2 C -0.052102 0.424454 -0.047376 -0.052102 3 C 0.392772 -0.045256 0.001845 0.000242 4 C -0.000571 0.002278 -0.000017 0.000114 5 C 0.001056 -0.053868 0.000637 0.001056 6 C 0.000114 0.002278 -0.001284 -0.000571 7 H 0.000001 0.000147 -0.000105 0.000008 8 H -0.000015 -0.000107 0.000008 -0.000151 9 H -0.000107 -0.030942 0.000147 -0.000107 10 H -0.000151 -0.000107 0.000001 -0.000015 11 H 0.000008 0.000147 0.000000 0.000001 12 H -0.026049 -0.001334 -0.000048 0.000009 13 H 0.474419 0.002070 0.000009 0.001592 14 H 0.002070 0.505285 -0.001334 0.002070 15 H 0.000009 -0.001334 0.470728 -0.026049 16 H 0.001592 0.002070 -0.026049 0.474419 Mulliken atomic charges: 1 1 C -0.368252 2 C -0.343906 3 C -0.368252 4 C -0.368252 5 C -0.343906 6 C -0.368252 7 H 0.213756 8 H 0.206711 9 H 0.239475 10 H 0.206711 11 H 0.213756 12 H 0.213756 13 H 0.206711 14 H 0.239475 15 H 0.213756 16 H 0.206711 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052216 2 C -0.104431 3 C 0.052216 4 C 0.052216 5 C -0.104431 6 C 0.052216 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): = 605.0909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3791 Tot= 0.3791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0265 YY= -42.8013 ZZ= -36.9832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9105 YY= -3.8643 ZZ= 1.9538 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2398 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4559 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7443 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5762 YYYY= -427.6355 ZZZZ= -91.5189 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0255 XXZZ= -72.5100 YYZZ= -76.9959 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264775222368D+02 E-N=-9.906150836226D+02 KE= 2.308194127965D+02 Symmetry A1 KE= 7.409943053711D+01 Symmetry A2 KE= 3.948614525799D+01 Symmetry B1 KE= 4.080001477275D+01 Symmetry B2 KE= 7.643382222862D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010092474 0.036013341 -0.019436931 2 6 0.119043033 -0.048774693 -0.105122413 3 6 -0.014231504 -0.037533392 -0.012857752 4 6 -0.027636787 -0.031729658 0.002459643 5 6 -0.089757643 0.041624266 0.133461313 6 6 -0.003312809 0.041817075 -0.004119536 7 1 0.017524101 0.003875168 -0.012174346 8 1 0.001356811 0.002073803 -0.015000164 9 1 -0.036916127 0.018207789 0.067056436 10 1 -0.000930788 -0.004843052 -0.014381412 11 1 0.011154545 -0.015384017 -0.010451501 12 1 -0.012717490 -0.005048768 0.016825609 13 1 -0.015048951 0.001269320 0.001750547 14 1 0.060490421 -0.023963773 -0.044244052 15 1 -0.006347934 0.014210418 0.015102764 16 1 -0.012761353 0.008186174 0.001131795 ------------------------------------------------------------------- Cartesian Forces: Max 0.133461313 RMS 0.040180839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101461899 RMS 0.036803362 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 -0.03470 0.01839 4 R4 -0.05455 -0.05455 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07035 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 0.07174 0.03858 9 R9 -0.05455 -0.05455 0.00000 0.04985 10 R10 -0.00302 -0.00302 0.00830 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 0.00404 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 -0.00664 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 -0.08492 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 0.06553 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00014 0.00014 -0.01259 0.34436 31 A15 -0.04007 -0.04007 -0.00678 0.34436 32 A16 0.02431 0.02431 -0.00243 0.34436 33 A17 0.02571 0.02571 0.00000 0.34442 34 A18 0.02796 0.02796 -0.00436 0.34443 35 A19 0.00000 0.00000 -0.00655 0.34443 36 A20 0.00944 0.00944 -0.01069 0.34443 37 A21 -0.00944 -0.00944 -0.02930 0.34596 38 A22 -0.02571 -0.02571 -0.00921 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 -0.07438 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=-1.27547550D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05350165 RMS(Int)= 0.00130719 Iteration 2 RMS(Cart)= 0.00168524 RMS(Int)= 0.00026975 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00026975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.07438 0.00000 -0.02582 -0.02523 2.65602 R2 2.06601 -0.01450 0.00000 -0.00581 -0.00581 2.06019 R3 2.06589 -0.01327 0.00000 -0.00531 -0.00531 2.06057 R4 2.68124 -0.07438 0.00000 -0.02460 -0.02523 2.65602 R5 2.06336 -0.04344 0.00000 -0.01722 -0.01722 2.04614 R6 4.64032 0.10146 0.00000 0.10814 0.12114 4.76145 R7 2.06601 -0.01450 0.00000 -0.00572 -0.00581 2.06019 R8 2.06589 -0.01327 0.00000 -0.00524 -0.00531 2.06057 R9 2.68124 -0.07438 0.00000 -0.02460 -0.02523 2.65602 R10 2.06589 -0.01327 0.00000 -0.00524 -0.00531 2.06057 R11 2.06601 -0.01450 0.00000 -0.00572 -0.00581 2.06019 R12 2.68124 -0.07438 0.00000 -0.02582 -0.02523 2.65602 R13 2.06336 -0.04344 0.00000 -0.01722 -0.01722 2.04614 R14 2.06601 -0.01450 0.00000 -0.00581 -0.00581 2.06019 R15 2.06589 -0.01327 0.00000 -0.00531 -0.00531 2.06057 R16 4.64032 0.10146 0.00000 0.12113 0.12114 4.76145 A1 2.10959 -0.00612 0.00000 -0.00426 -0.00455 2.10504 A2 2.08293 -0.00969 0.00000 -0.00632 -0.00582 2.07711 A3 1.97344 0.01240 0.00000 0.00703 0.00687 1.98031 A4 2.18612 0.06033 0.00000 0.02759 0.02723 2.21335 A5 2.04850 -0.03030 0.00000 -0.01382 -0.01382 2.03468 A6 2.04850 -0.03030 0.00000 -0.01403 -0.01382 2.03468 A7 1.40839 0.04600 0.00000 0.04049 0.03748 1.44587 A8 2.10959 -0.00612 0.00000 -0.00484 -0.00455 2.10504 A9 2.08293 -0.00969 0.00000 -0.00686 -0.00582 2.07711 A10 1.81115 0.01337 0.00000 0.01082 0.01022 1.82136 A11 1.95595 -0.05526 0.00000 -0.04230 -0.04225 1.91370 A12 1.97344 0.01240 0.00000 0.00640 0.00687 1.98031 A13 1.40839 0.04600 0.00000 0.04049 0.03748 1.44587 A14 1.95595 -0.05526 0.00000 -0.04230 -0.04225 1.91370 A15 1.81115 0.01337 0.00000 0.01082 0.01022 1.82136 A16 2.08293 -0.00969 0.00000 -0.00686 -0.00582 2.07711 A17 2.10959 -0.00612 0.00000 -0.00484 -0.00455 2.10504 A18 1.97344 0.01240 0.00000 0.00640 0.00687 1.98031 A19 2.18612 0.06033 0.00000 0.02759 0.02723 2.21335 A20 2.04850 -0.03030 0.00000 -0.01403 -0.01382 2.03468 A21 2.04850 -0.03030 0.00000 -0.01382 -0.01382 2.03468 A22 2.10959 -0.00612 0.00000 -0.00426 -0.00455 2.10504 A23 2.08293 -0.00969 0.00000 -0.00632 -0.00582 2.07711 A24 1.97344 0.01240 0.00000 0.00703 0.00687 1.98031 A25 1.40839 0.04600 0.00000 0.03796 0.03748 1.44587 A26 1.81115 0.01337 0.00000 0.00992 0.01022 1.82136 A27 1.95595 -0.05526 0.00000 -0.04230 -0.04225 1.91370 A28 1.40839 0.04600 0.00000 0.03796 0.03748 1.44587 A29 1.81115 0.01337 0.00000 0.00992 0.01022 1.82136 A30 1.95595 -0.05526 0.00000 -0.04230 -0.04225 1.91370 D1 -2.63547 -0.02903 0.00000 -0.03762 -0.03478 -2.67024 D2 0.51984 -0.00475 0.00000 -0.01358 -0.01364 0.50620 D3 -0.02985 -0.03258 0.00000 -0.04306 -0.04004 -0.06989 D4 3.12546 -0.00829 0.00000 -0.01902 -0.01890 3.10655 D5 -1.89280 0.07153 0.00000 0.07012 0.06844 -1.82436 D6 2.63547 0.02903 0.00000 0.03384 0.03478 2.67024 D7 0.02985 0.03258 0.00000 0.04316 0.04004 0.06989 D8 1.23508 0.04724 0.00000 0.04608 0.04730 1.28238 D9 -0.51984 0.00475 0.00000 0.00980 0.01364 -0.50620 D10 -3.12546 0.00829 0.00000 0.01912 0.01890 -3.10655 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05941 0.00500 0.00000 0.00639 0.00538 2.06479 D13 -2.08883 -0.00172 0.00000 -0.00212 -0.00279 -2.09161 D14 2.08883 0.00172 0.00000 0.00212 0.00279 2.09161 D15 -2.13495 0.00672 0.00000 0.00851 0.00817 -2.12678 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05941 -0.00500 0.00000 -0.00639 -0.00538 -2.06479 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13495 -0.00672 0.00000 -0.00851 -0.00817 2.12678 D20 1.89280 -0.07153 0.00000 -0.07012 -0.06844 1.82436 D21 -1.23508 -0.04724 0.00000 -0.04608 -0.04730 -1.28238 D22 -0.02985 -0.03258 0.00000 -0.04316 -0.04004 -0.06989 D23 3.12546 -0.00829 0.00000 -0.01912 -0.01890 3.10655 D24 -2.63547 -0.02903 0.00000 -0.03384 -0.03478 -2.67024 D25 0.51984 -0.00475 0.00000 -0.00980 -0.01364 0.50620 D26 2.63547 0.02903 0.00000 0.03762 0.03478 2.67024 D27 0.02985 0.03258 0.00000 0.04306 0.04004 0.06989 D28 -0.51984 0.00475 0.00000 0.01358 0.01364 -0.50620 D29 -3.12546 0.00829 0.00000 0.01902 0.01890 -3.10655 D30 1.89280 -0.07153 0.00000 -0.07136 -0.06844 1.82436 D31 -1.23508 -0.04724 0.00000 -0.04732 -0.04730 -1.28238 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08883 0.00172 0.00000 0.00228 0.00279 2.09161 D34 -2.05941 -0.00500 0.00000 -0.00604 -0.00538 -2.06479 D35 -2.08883 -0.00172 0.00000 -0.00228 -0.00279 -2.09161 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.13495 -0.00672 0.00000 -0.00832 -0.00817 2.12678 D38 2.05941 0.00500 0.00000 0.00604 0.00538 2.06479 D39 -2.13495 0.00672 0.00000 0.00832 0.00817 -2.12678 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.89280 0.07153 0.00000 0.07136 0.06844 -1.82436 D42 1.23508 0.04724 0.00000 0.04732 0.04730 1.28238 Item Value Threshold Converged? Maximum Force 0.101462 0.000450 NO RMS Force 0.036803 0.000300 NO Maximum Displacement 0.217585 0.001800 NO RMS Displacement 0.054150 0.001200 NO Predicted change in Energy=-9.241118D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151349 -2.097311 -0.228074 2 6 0 -1.296759 -0.755883 -0.621603 3 6 0 -0.364894 0.280637 -0.440795 4 6 0 -1.960677 0.971521 1.382609 5 6 0 -2.670717 -0.161037 0.948335 6 6 0 -2.747132 -1.406427 1.595330 7 1 0 -3.613943 -2.052586 1.455092 8 1 0 -2.267933 -1.527680 2.567265 9 1 0 -3.188514 -0.074501 0.001344 10 1 0 -1.452050 0.939250 2.346584 11 1 0 -2.282704 1.972591 1.095017 12 1 0 -0.344514 1.133464 -1.119633 13 1 0 0.608123 0.047312 -0.007449 14 1 0 -2.237174 -0.486377 -1.085694 15 1 0 -1.675754 -2.891713 -0.759557 16 1 0 -0.207761 -2.419618 0.213232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405503 0.000000 3 C 2.513642 1.405503 0.000000 4 C 3.559079 2.727926 2.519652 0.000000 5 C 2.727926 2.169403 2.727926 1.405503 0.000000 6 C 2.519652 2.727926 3.559079 2.513642 1.405503 7 H 2.983190 3.370971 4.426583 3.447284 2.173577 8 H 3.063520 3.421655 3.992491 2.782772 2.156590 9 H 2.880006 2.105013 2.880006 2.123590 1.082771 10 H 3.992491 3.421655 3.063520 1.090409 2.156590 11 H 4.426583 3.370971 2.983190 1.090207 2.173577 12 H 3.447284 2.173577 1.090207 2.983190 3.370971 13 H 2.782772 2.156590 1.090409 3.063520 3.421655 14 H 2.123590 1.082771 2.123590 2.880006 2.105013 15 H 1.090207 2.173577 3.447284 4.426583 3.370971 16 H 1.090409 2.156590 2.782772 3.992491 3.421655 6 7 8 9 10 6 C 0.000000 7 H 1.090207 0.000000 8 H 1.090409 1.823238 0.000000 9 H 2.123590 2.491425 3.089198 0.000000 10 H 2.782772 3.797319 2.607702 3.089198 0.000000 11 H 3.447284 4.254869 3.797319 2.491425 1.823238 12 H 4.426583 5.241116 4.937048 3.286959 3.644037 13 H 3.992491 4.937048 4.169106 3.798600 3.252896 14 H 2.880006 3.286959 3.798600 1.502112 3.798600 15 H 2.983190 3.060292 3.644037 3.286959 4.937048 16 H 3.063520 3.644037 3.252896 3.798600 4.169106 11 12 13 14 15 11 H 0.000000 12 H 3.060292 0.000000 13 H 3.644037 1.823238 0.000000 14 H 3.286959 2.491425 3.089198 0.000000 15 H 5.241116 4.254869 3.797319 2.491425 0.000000 16 H 4.937048 3.797319 2.607702 3.089198 1.823238 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 1.256821 1.259826 0.191490 2 6 0 0.000000 1.084701 -0.412802 3 6 0 -1.256821 1.259826 0.191490 4 6 0 -1.256821 -1.259826 0.191490 5 6 0 0.000000 -1.084701 -0.412802 6 6 0 1.256821 -1.259826 0.191490 7 1 0 2.127434 -1.530146 -0.406432 8 1 0 1.303851 -1.626448 1.217340 9 1 0 0.000000 -0.751056 -1.442887 10 1 0 -1.303851 -1.626448 1.217340 11 1 0 -2.127434 -1.530146 -0.406432 12 1 0 -2.127434 1.530146 -0.406432 13 1 0 -1.303851 1.626448 1.217340 14 1 0 0.000000 0.751056 -1.442887 15 1 0 2.127434 1.530146 -0.406432 16 1 0 1.303851 1.626448 1.217340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2972810 3.5503539 2.2304555 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9946749110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.485687686 A.U. after 12 cycles Convg = 0.3280D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009328169 0.029530762 -0.010422615 2 6 0.074916188 -0.030575208 -0.064817655 3 6 -0.010531334 -0.030517045 -0.005050993 4 6 -0.017311980 -0.027581406 0.002696836 5 6 -0.055218240 0.025765686 0.083878975 6 6 0.002547522 0.032466401 -0.002674786 7 1 0.015979314 0.002455783 -0.011823469 8 1 0.000784985 0.000690549 -0.012583891 9 1 -0.016910368 0.008410968 0.031504210 10 1 -0.000443864 -0.003025037 -0.012251511 11 1 0.010771011 -0.013292204 -0.010414721 12 1 -0.012033103 -0.003419304 0.015642141 13 1 -0.012368837 0.002137806 0.001374425 14 1 0.028455323 -0.011229826 -0.020332382 15 1 -0.006824799 0.012328683 0.014233393 16 1 -0.011139988 0.005853392 0.001042044 ------------------------------------------------------------------- Cartesian Forces: Max 0.083878975 RMS 0.025293669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050954999 RMS 0.020297730 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 --- 0.05078 0.01804 0.01843 0.02025 0.03187 Eigenvalues --- 0.03403 0.04004 0.00687 0.05156 0.05238 Eigenvalues --- 0.05243 0.05348 0.06037 0.07040 0.07346 Eigenvalues --- 0.07731 0.07780 0.07994 0.08393 0.08508 Eigenvalues --- 0.08603 0.10172 0.12284 0.15987 0.15991 Eigenvalues --- 0.16764 0.17637 0.32946 0.34424 0.34433 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34443 Eigenvalues --- 0.34443 0.34596 0.38432 0.40690 0.40721 Eigenvalues --- 0.42028 0.633961000.000001000.000001000.00000 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 0.05458 0.00410 0.00302 -0.05458 0.00000 R6 R7 R8 R9 R10 1 0.57928 -0.00410 -0.00302 -0.05458 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05458 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57928 -0.02886 -0.02284 -0.02782 0.00000 A5 A6 A7 A8 A9 1 -0.00935 0.00935 -0.11249 0.02886 0.02284 A10 A11 A12 A13 A14 1 -0.04169 0.00060 0.02782 -0.11249 0.00060 A15 A16 A17 A18 A19 1 -0.04169 0.02284 0.02886 0.02782 0.00000 A20 A21 A22 A23 A24 1 0.00935 -0.00935 -0.02886 -0.02284 -0.02782 A25 A26 A27 A28 A29 1 0.11249 0.04169 -0.00060 0.11249 0.04169 A30 D1 D2 D3 D4 1 -0.00060 0.16792 0.16776 -0.00464 -0.00480 D5 D6 D7 D8 D9 1 0.05451 0.16792 -0.00464 0.05435 0.16776 D10 D11 D12 D13 D14 1 -0.00480 0.00000 -0.01370 -0.00462 0.00462 D15 D16 D17 D18 D19 1 -0.00908 0.00000 0.01370 0.00000 0.00908 D20 D21 D22 D23 D24 1 -0.05451 -0.05435 0.00464 0.00480 -0.16792 D25 D26 D27 D28 D29 1 -0.16776 -0.16792 0.00464 -0.16776 0.00480 D30 D31 D32 D33 D34 1 0.05451 0.05435 0.00000 -0.00462 -0.01370 D35 D36 D37 D38 D39 1 0.00462 0.00000 -0.00908 0.01370 0.00908 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 0.05458 0.05458 0.00000 0.05078 2 R2 0.00410 0.00410 0.00000 0.01804 3 R3 0.00302 0.00302 0.00000 0.01843 4 R4 -0.05458 -0.05458 0.00267 0.02025 5 R5 0.00000 0.00000 0.00000 0.03187 6 R6 0.57928 0.57928 -0.01408 0.03403 7 R7 -0.00410 -0.00410 0.00000 0.04004 8 R8 -0.00302 -0.00302 0.00000 0.00687 9 R9 -0.05458 -0.05458 0.01432 0.05156 10 R10 -0.00302 -0.00302 0.00000 0.05238 11 R11 -0.00410 -0.00410 0.00000 0.05243 12 R12 0.05458 0.05458 0.00000 0.05348 13 R13 0.00000 0.00000 0.00000 0.06037 14 R14 0.00410 0.00410 0.00547 0.07040 15 R15 0.00302 0.00302 0.00000 0.07346 16 R16 -0.57928 -0.57928 -0.00336 0.07731 17 A1 -0.02886 -0.02886 0.00000 0.07780 18 A2 -0.02284 -0.02284 0.00000 0.07994 19 A3 -0.02782 -0.02782 0.01107 0.08393 20 A4 0.00000 0.00000 0.00000 0.08508 21 A5 -0.00935 -0.00935 0.00000 0.08603 22 A6 0.00935 0.00935 0.00000 0.10172 23 A7 -0.11249 -0.11249 0.00000 0.12284 24 A8 0.02886 0.02886 0.00000 0.15987 25 A9 0.02284 0.02284 0.00000 0.15991 26 A10 -0.04169 -0.04169 -0.02345 0.16764 27 A11 0.00060 0.00060 0.00000 0.17637 28 A12 0.02782 0.02782 0.00504 0.32946 29 A13 -0.11249 -0.11249 -0.01589 0.34424 30 A14 0.00060 0.00060 0.00000 0.34433 31 A15 -0.04169 -0.04169 0.00000 0.34436 32 A16 0.02284 0.02284 0.00000 0.34436 33 A17 0.02886 0.02886 -0.00355 0.34441 34 A18 0.02782 0.02782 0.00000 0.34442 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00935 0.00935 0.00000 0.34443 37 A21 -0.00935 -0.00935 0.00000 0.34596 38 A22 -0.02886 -0.02886 0.00000 0.38432 39 A23 -0.02284 -0.02284 -0.01994 0.40690 40 A24 -0.02782 -0.02782 0.00000 0.40721 41 A25 0.11249 0.11249 0.00000 0.42028 42 A26 0.04169 0.04169 0.08516 0.63396 43 A27 -0.00060 -0.00060 0.000001000.00000 44 A28 0.11249 0.11249 0.000001000.00000 45 A29 0.04169 0.04169 0.000001000.00000 46 A30 -0.00060 -0.00060 0.000001000.00000 47 D1 0.16792 0.16792 0.000001000.00000 48 D2 0.16776 0.16776 0.000001000.00000 49 D3 -0.00464 -0.00464 0.000001000.00000 50 D4 -0.00480 -0.00480 0.000001000.00000 51 D5 0.05451 0.05451 0.000001000.00000 52 D6 0.16792 0.16792 0.000001000.00000 53 D7 -0.00464 -0.00464 0.000001000.00000 54 D8 0.05435 0.05435 0.000001000.00000 55 D9 0.16776 0.16776 0.000001000.00000 56 D10 -0.00480 -0.00480 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01370 -0.01370 0.000001000.00000 59 D13 -0.00462 -0.00462 0.000001000.00000 60 D14 0.00462 0.00462 0.000001000.00000 61 D15 -0.00908 -0.00908 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01370 0.01370 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00908 0.00908 0.000001000.00000 66 D20 -0.05451 -0.05451 0.000001000.00000 67 D21 -0.05435 -0.05435 0.000001000.00000 68 D22 0.00464 0.00464 0.000001000.00000 69 D23 0.00480 0.00480 0.000001000.00000 70 D24 -0.16792 -0.16792 0.000001000.00000 71 D25 -0.16776 -0.16776 0.000001000.00000 72 D26 -0.16792 -0.16792 0.000001000.00000 73 D27 0.00464 0.00464 0.000001000.00000 74 D28 -0.16776 -0.16776 0.000001000.00000 75 D29 0.00480 0.00480 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 -0.00462 -0.00462 0.000001000.00000 80 D34 -0.01370 -0.01370 0.000001000.00000 81 D35 0.00462 0.00462 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00908 -0.00908 0.000001000.00000 84 D38 0.01370 0.01370 0.000001000.00000 85 D39 0.00908 0.00908 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=5.078250080D-02 Lambda=-2.35307120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03778098 RMS(Int)= 0.00113366 Iteration 2 RMS(Cart)= 0.00120084 RMS(Int)= 0.00047817 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00047817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65602 -0.05095 0.00000 -0.03353 -0.03301 2.62300 R2 2.06019 -0.01264 0.00000 -0.01359 -0.01359 2.04660 R3 2.06057 -0.01095 0.00000 -0.01111 -0.01111 2.04947 R4 2.65602 -0.05095 0.00000 -0.03233 -0.03301 2.62300 R5 2.04614 -0.01879 0.00000 0.00017 0.00017 2.04631 R6 4.76145 0.04721 0.00000 -0.01408 -0.00139 4.76006 R7 2.06019 -0.01264 0.00000 -0.01350 -0.01359 2.04660 R8 2.06057 -0.01095 0.00000 -0.01104 -0.01111 2.04947 R9 2.65602 -0.05095 0.00000 -0.03233 -0.03301 2.62300 R10 2.06057 -0.01095 0.00000 -0.01104 -0.01111 2.04947 R11 2.06019 -0.01264 0.00000 -0.01350 -0.01359 2.04660 R12 2.65602 -0.05095 0.00000 -0.03353 -0.03301 2.62300 R13 2.04614 -0.01879 0.00000 0.00017 0.00017 2.04631 R14 2.06019 -0.01264 0.00000 -0.01359 -0.01359 2.04660 R15 2.06057 -0.01095 0.00000 -0.01111 -0.01111 2.04947 R16 4.76145 0.04721 0.00000 -0.00137 -0.00139 4.76006 A1 2.10504 -0.00341 0.00000 0.00189 0.00202 2.10706 A2 2.07711 -0.00356 0.00000 0.00371 0.00365 2.08076 A3 1.98031 0.00802 0.00000 0.01452 0.01358 1.99389 A4 2.21335 0.02051 0.00000 -0.02888 -0.03006 2.18328 A5 2.03468 -0.01049 0.00000 0.01357 0.01319 2.04787 A6 2.03468 -0.01049 0.00000 0.01337 0.01319 2.04787 A7 1.44587 0.02248 0.00000 0.03082 0.02968 1.47555 A8 2.10504 -0.00341 0.00000 0.00126 0.00202 2.10706 A9 2.07711 -0.00356 0.00000 0.00321 0.00365 2.08076 A10 1.82136 0.00436 0.00000 -0.03095 -0.03267 1.78869 A11 1.91370 -0.03025 0.00000 -0.03573 -0.03623 1.87747 A12 1.98031 0.00802 0.00000 0.01391 0.01358 1.99389 A13 1.44587 0.02248 0.00000 0.03082 0.02968 1.47555 A14 1.91370 -0.03025 0.00000 -0.03573 -0.03623 1.87747 A15 1.82136 0.00436 0.00000 -0.03095 -0.03267 1.78869 A16 2.07711 -0.00356 0.00000 0.00321 0.00365 2.08076 A17 2.10504 -0.00341 0.00000 0.00126 0.00202 2.10706 A18 1.98031 0.00802 0.00000 0.01391 0.01358 1.99389 A19 2.21335 0.02051 0.00000 -0.02888 -0.03006 2.18328 A20 2.03468 -0.01049 0.00000 0.01337 0.01319 2.04787 A21 2.03468 -0.01049 0.00000 0.01357 0.01319 2.04787 A22 2.10504 -0.00341 0.00000 0.00189 0.00202 2.10706 A23 2.07711 -0.00356 0.00000 0.00371 0.00365 2.08076 A24 1.98031 0.00802 0.00000 0.01452 0.01358 1.99389 A25 1.44587 0.02248 0.00000 0.02835 0.02968 1.47555 A26 1.82136 0.00436 0.00000 -0.03186 -0.03267 1.78869 A27 1.91370 -0.03025 0.00000 -0.03572 -0.03623 1.87747 A28 1.44587 0.02248 0.00000 0.02835 0.02968 1.47555 A29 1.82136 0.00436 0.00000 -0.03186 -0.03267 1.78869 A30 1.91370 -0.03025 0.00000 -0.03572 -0.03623 1.87747 D1 -2.67024 -0.02242 0.00000 -0.09259 -0.08930 -2.75954 D2 0.50620 -0.00518 0.00000 -0.02328 -0.02322 0.48298 D3 -0.06989 -0.01785 0.00000 -0.04667 -0.04363 -0.11352 D4 3.10655 -0.00061 0.00000 0.02264 0.02245 3.12901 D5 -1.82436 0.04047 0.00000 0.07077 0.06863 -1.75574 D6 2.67024 0.02242 0.00000 0.08891 0.08930 2.75954 D7 0.06989 0.01785 0.00000 0.04677 0.04363 0.11352 D8 1.28238 0.02323 0.00000 0.00147 0.00254 1.28492 D9 -0.50620 0.00518 0.00000 0.01960 0.02322 -0.48298 D10 -3.10655 0.00061 0.00000 -0.02253 -0.02245 -3.12901 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06479 0.00231 0.00000 0.01205 0.01136 2.07614 D13 -2.09161 -0.00151 0.00000 -0.00811 -0.00802 -2.09964 D14 2.09161 0.00151 0.00000 0.00811 0.00802 2.09964 D15 -2.12678 0.00381 0.00000 0.02016 0.01938 -2.10740 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06479 -0.00231 0.00000 -0.01205 -0.01136 -2.07614 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12678 -0.00381 0.00000 -0.02016 -0.01938 2.10740 D20 1.82436 -0.04047 0.00000 -0.07077 -0.06863 1.75574 D21 -1.28238 -0.02323 0.00000 -0.00147 -0.00254 -1.28492 D22 -0.06989 -0.01785 0.00000 -0.04677 -0.04363 -0.11352 D23 3.10655 -0.00061 0.00000 0.02253 0.02245 3.12901 D24 -2.67024 -0.02242 0.00000 -0.08891 -0.08930 -2.75954 D25 0.50620 -0.00518 0.00000 -0.01960 -0.02322 0.48298 D26 2.67024 0.02242 0.00000 0.09259 0.08930 2.75954 D27 0.06989 0.01785 0.00000 0.04667 0.04363 0.11352 D28 -0.50620 0.00518 0.00000 0.02328 0.02322 -0.48298 D29 -3.10655 0.00061 0.00000 -0.02264 -0.02245 -3.12901 D30 1.82436 -0.04047 0.00000 -0.07197 -0.06863 1.75574 D31 -1.28238 -0.02323 0.00000 -0.00266 -0.00254 -1.28492 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09161 0.00151 0.00000 0.00821 0.00802 2.09964 D34 -2.06479 -0.00231 0.00000 -0.01175 -0.01136 -2.07614 D35 -2.09161 -0.00151 0.00000 -0.00821 -0.00802 -2.09964 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.12678 -0.00381 0.00000 -0.01996 -0.01938 2.10740 D38 2.06479 0.00231 0.00000 0.01175 0.01136 2.07614 D39 -2.12678 0.00381 0.00000 0.01996 0.01938 -2.10740 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.82436 0.04047 0.00000 0.07197 0.06863 -1.75574 D42 1.28238 0.02323 0.00000 0.00266 0.00254 1.28492 Item Value Threshold Converged? Maximum Force 0.050955 0.000450 NO RMS Force 0.020298 0.000300 NO Maximum Displacement 0.118904 0.001800 NO RMS Displacement 0.037869 0.001200 NO Predicted change in Energy=-3.017697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145388 -2.073059 -0.231537 2 6 0 -1.286822 -0.763421 -0.669123 3 6 0 -0.374640 0.257397 -0.440009 4 6 0 -1.969956 0.948079 1.382861 5 6 0 -2.714930 -0.145130 0.962688 6 6 0 -2.740704 -1.382377 1.591334 7 1 0 -3.572133 -2.060605 1.444186 8 1 0 -2.228018 -1.505434 2.539078 9 1 0 -3.246772 -0.053213 0.023920 10 1 0 -1.434610 0.893537 2.324476 11 1 0 -2.244910 1.952429 1.085197 12 1 0 -0.353044 1.133357 -1.076522 13 1 0 0.575429 0.023303 0.027727 14 1 0 -2.220608 -0.497485 -1.148615 15 1 0 -1.680268 -2.879677 -0.717533 16 1 0 -0.217978 -2.375669 0.242329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388034 0.000000 3 C 2.463440 1.388034 0.000000 4 C 3.523275 2.757996 2.518915 0.000000 5 C 2.757996 2.254902 2.757996 1.388034 0.000000 6 C 2.518915 2.757996 3.523275 2.463440 1.388034 7 H 2.949118 3.372152 4.375761 3.409239 2.153063 8 H 3.028298 3.424761 3.926518 2.724548 2.138344 9 H 2.925893 2.196841 2.925893 2.116498 1.082863 10 H 3.926518 3.424761 3.028298 1.084532 2.138344 11 H 4.375761 3.372152 2.949118 1.083015 2.153063 12 H 3.409239 2.153063 1.083015 2.949118 3.372152 13 H 2.724548 2.138344 1.084532 3.028298 3.424761 14 H 2.116498 1.082863 2.116498 2.925893 2.196841 15 H 1.083015 2.153063 3.409239 4.375761 3.372152 16 H 1.084532 2.138344 2.724548 3.926518 3.424761 6 7 8 9 10 6 C 0.000000 7 H 1.083015 0.000000 8 H 1.084532 1.820343 0.000000 9 H 2.116498 2.480451 3.077795 0.000000 10 H 2.724548 3.751116 2.535866 3.077795 0.000000 11 H 3.409239 4.242032 3.751116 2.480451 1.820343 12 H 4.375761 5.188246 4.852969 3.315507 3.576882 13 H 3.926518 4.852969 4.062417 3.822969 3.173739 14 H 2.925893 3.315507 3.822969 1.620256 3.822969 15 H 2.949118 2.987150 3.576882 3.315507 4.852969 16 H 3.028298 3.576882 3.173739 3.822969 4.062417 11 12 13 14 15 11 H 0.000000 12 H 2.987150 0.000000 13 H 3.576882 1.820343 0.000000 14 H 3.315507 2.480451 3.077795 0.000000 15 H 5.188246 4.242032 3.751116 2.480451 0.000000 16 H 4.852969 3.751116 2.535866 3.077795 1.820343 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 1.231720 1.259457 0.195478 2 6 0 0.000000 1.127451 -0.430683 3 6 0 -1.231720 1.259457 0.195478 4 6 0 -1.231720 -1.259457 0.195478 5 6 0 0.000000 -1.127451 -0.430683 6 6 0 1.231720 -1.259457 0.195478 7 1 0 2.121016 -1.493575 -0.376591 8 1 0 1.267933 -1.586870 1.228773 9 1 0 0.000000 -0.810128 -1.466007 10 1 0 -1.267933 -1.586870 1.228773 11 1 0 -2.121016 -1.493575 -0.376591 12 1 0 -2.121016 1.493575 -0.376591 13 1 0 -1.267933 1.586870 1.228773 14 1 0 0.000000 0.810128 -1.466007 15 1 0 2.121016 1.493575 -0.376591 16 1 0 1.267933 1.586870 1.228773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4056073 3.5001565 2.2506007 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8865286789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.517578127 A.U. after 10 cycles Convg = 0.5985D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002430712 0.016972109 -0.004796639 2 6 0.054656299 -0.022343840 -0.047704706 3 6 -0.008346143 -0.015613125 -0.001881703 4 6 -0.008798253 -0.015417387 -0.001365105 5 6 -0.040679555 0.018931228 0.061229727 6 6 0.001978603 0.017167847 -0.004280042 7 1 0.011443856 0.000312862 -0.009797477 8 1 0.000937200 0.000128074 -0.008641795 9 1 -0.012703427 0.006436257 0.024983028 10 1 0.000220272 -0.002039653 -0.008447879 11 1 0.008499338 -0.008590274 -0.009001040 12 1 -0.009553456 -0.000774429 0.011626780 13 1 -0.008408630 0.001696177 0.001411838 14 1 0.022623824 -0.008858457 -0.015383255 15 1 -0.006608938 0.008128707 0.010830344 16 1 -0.007691702 0.003863904 0.001217922 ------------------------------------------------------------------- Cartesian Forces: Max 0.061229727 RMS 0.018060592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032014773 RMS 0.014424331 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 --- 0.05041 0.01201 0.01815 0.01879 0.02320 Eigenvalues --- 0.03260 0.04097 0.05007 0.00659 0.05416 Eigenvalues --- 0.05436 0.05570 0.06051 0.07376 0.07490 Eigenvalues --- 0.07737 0.07896 0.07923 0.08136 0.08372 Eigenvalues --- 0.08463 0.10205 0.12222 0.15573 0.15915 Eigenvalues --- 0.15918 0.17483 0.32822 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34442 0.34443 0.34443 Eigenvalues --- 0.34483 0.34596 0.38526 0.40336 0.40633 Eigenvalues --- 0.42086 0.601561000.000001000.000001000.00000 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 0.05434 0.00410 0.00302 -0.05434 0.00000 R6 R7 R8 R9 R10 1 0.57765 -0.00410 -0.00302 -0.05434 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05434 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57765 -0.02703 -0.02043 -0.02561 0.00000 A5 A6 A7 A8 A9 1 -0.00931 0.00931 -0.11259 0.02703 0.02043 A10 A11 A12 A13 A14 1 -0.03977 -0.00066 0.02561 -0.11259 -0.00066 A15 A16 A17 A18 A19 1 -0.03977 0.02043 0.02703 0.02561 0.00000 A20 A21 A22 A23 A24 1 0.00931 -0.00931 -0.02703 -0.02043 -0.02561 A25 A26 A27 A28 A29 1 0.11259 0.03977 0.00066 0.11259 0.03977 A30 D1 D2 D3 D4 1 0.00066 0.16929 0.16880 -0.00436 -0.00485 D5 D6 D7 D8 D9 1 0.05750 0.16929 -0.00436 0.05701 0.16880 D10 D11 D12 D13 D14 1 -0.00485 0.00000 -0.01337 -0.00436 0.00436 D15 D16 D17 D18 D19 1 -0.00901 0.00000 0.01337 0.00000 0.00901 D20 D21 D22 D23 D24 1 -0.05750 -0.05701 0.00436 0.00485 -0.16929 D25 D26 D27 D28 D29 1 -0.16880 -0.16929 0.00436 -0.16880 0.00485 D30 D31 D32 D33 D34 1 0.05750 0.05701 0.00000 -0.00436 -0.01337 D35 D36 D37 D38 D39 1 0.00436 0.00000 -0.00901 0.01337 0.00901 D40 D41 D42 1 0.00000 -0.05750 -0.05701 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05434 0.05434 0.00000 0.05041 2 R2 0.00410 0.00410 -0.02141 0.01201 3 R3 0.00302 0.00302 0.00000 0.01815 4 R4 -0.05434 -0.05434 0.00000 0.01879 5 R5 0.00000 0.00000 0.00961 0.02320 6 R6 0.57765 0.57765 0.00000 0.03260 7 R7 -0.00410 -0.00410 0.00000 0.04097 8 R8 -0.00302 -0.00302 0.01020 0.05007 9 R9 -0.05434 -0.05434 0.00000 0.00659 10 R10 -0.00302 -0.00302 0.00000 0.05416 11 R11 -0.00410 -0.00410 0.00000 0.05436 12 R12 0.05434 0.05434 0.00000 0.05570 13 R13 0.00000 0.00000 0.00000 0.06051 14 R14 0.00410 0.00410 0.00000 0.07376 15 R15 0.00302 0.00302 0.00318 0.07490 16 R16 -0.57765 -0.57765 -0.00582 0.07737 17 A1 -0.02703 -0.02703 0.00000 0.07896 18 A2 -0.02043 -0.02043 0.00000 0.07923 19 A3 -0.02561 -0.02561 0.00603 0.08136 20 A4 0.00000 0.00000 0.00000 0.08372 21 A5 -0.00931 -0.00931 0.00000 0.08463 22 A6 0.00931 0.00931 0.00000 0.10205 23 A7 -0.11259 -0.11259 0.00000 0.12222 24 A8 0.02703 0.02703 -0.01781 0.15573 25 A9 0.02043 0.02043 0.00000 0.15915 26 A10 -0.03977 -0.03977 0.00000 0.15918 27 A11 -0.00066 -0.00066 0.00000 0.17483 28 A12 0.02561 0.02561 0.00456 0.32822 29 A13 -0.11259 -0.11259 0.00000 0.34433 30 A14 -0.00066 -0.00066 -0.00313 0.34435 31 A15 -0.03977 -0.03977 0.00000 0.34436 32 A16 0.02043 0.02043 0.00000 0.34436 33 A17 0.02703 0.02703 0.00000 0.34442 34 A18 0.02561 0.02561 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00931 0.00931 -0.00940 0.34483 37 A21 -0.00931 -0.00931 0.00000 0.34596 38 A22 -0.02703 -0.02703 0.00000 0.38526 39 A23 -0.02043 -0.02043 -0.00456 0.40336 40 A24 -0.02561 -0.02561 0.00000 0.40633 41 A25 0.11259 0.11259 0.00000 0.42086 42 A26 0.03977 0.03977 0.05818 0.60156 43 A27 0.00066 0.00066 0.000001000.00000 44 A28 0.11259 0.11259 0.000001000.00000 45 A29 0.03977 0.03977 0.000001000.00000 46 A30 0.00066 0.00066 0.000001000.00000 47 D1 0.16929 0.16929 0.000001000.00000 48 D2 0.16880 0.16880 0.000001000.00000 49 D3 -0.00436 -0.00436 0.000001000.00000 50 D4 -0.00485 -0.00485 0.000001000.00000 51 D5 0.05750 0.05750 0.000001000.00000 52 D6 0.16929 0.16929 0.000001000.00000 53 D7 -0.00436 -0.00436 0.000001000.00000 54 D8 0.05701 0.05701 0.000001000.00000 55 D9 0.16880 0.16880 0.000001000.00000 56 D10 -0.00485 -0.00485 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01337 -0.01337 0.000001000.00000 59 D13 -0.00436 -0.00436 0.000001000.00000 60 D14 0.00436 0.00436 0.000001000.00000 61 D15 -0.00901 -0.00901 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01337 0.01337 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00901 0.00901 0.000001000.00000 66 D20 -0.05750 -0.05750 0.000001000.00000 67 D21 -0.05701 -0.05701 0.000001000.00000 68 D22 0.00436 0.00436 0.000001000.00000 69 D23 0.00485 0.00485 0.000001000.00000 70 D24 -0.16929 -0.16929 0.000001000.00000 71 D25 -0.16880 -0.16880 0.000001000.00000 72 D26 -0.16929 -0.16929 0.000001000.00000 73 D27 0.00436 0.00436 0.000001000.00000 74 D28 -0.16880 -0.16880 0.000001000.00000 75 D29 0.00485 0.00485 0.000001000.00000 76 D30 0.05750 0.05750 0.000001000.00000 77 D31 0.05701 0.05701 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00436 -0.00436 0.000001000.00000 80 D34 -0.01337 -0.01337 0.000001000.00000 81 D35 0.00436 0.00436 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00901 -0.00901 0.000001000.00000 84 D38 0.01337 0.01337 0.000001000.00000 85 D39 0.00901 0.00901 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05750 -0.05750 0.000001000.00000 88 D42 -0.05701 -0.05701 0.000001000.00000 RFO step: Lambda0=5.041319826D-02 Lambda=-2.42912885D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04195839 RMS(Int)= 0.00130717 Iteration 2 RMS(Cart)= 0.00145114 RMS(Int)= 0.00045602 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00045601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 -0.02919 0.00000 -0.00166 -0.00149 2.62151 R2 2.04660 -0.00765 0.00000 -0.00420 -0.00420 2.04240 R3 2.04947 -0.00712 0.00000 -0.00479 -0.00479 2.04468 R4 2.62300 -0.02919 0.00000 -0.00121 -0.00149 2.62151 R5 2.04631 -0.01487 0.00000 -0.00348 -0.00348 2.04284 R6 4.76006 0.03087 0.00000 -0.06685 -0.06213 4.69792 R7 2.04660 -0.00765 0.00000 -0.00417 -0.00420 2.04240 R8 2.04947 -0.00712 0.00000 -0.00477 -0.00479 2.04468 R9 2.62300 -0.02919 0.00000 -0.00121 -0.00149 2.62151 R10 2.04947 -0.00712 0.00000 -0.00477 -0.00479 2.04468 R11 2.04660 -0.00765 0.00000 -0.00417 -0.00420 2.04240 R12 2.62300 -0.02919 0.00000 -0.00166 -0.00149 2.62151 R13 2.04631 -0.01487 0.00000 -0.00348 -0.00348 2.04284 R14 2.04660 -0.00765 0.00000 -0.00420 -0.00420 2.04240 R15 2.04947 -0.00712 0.00000 -0.00479 -0.00479 2.04468 R16 4.76006 0.03087 0.00000 -0.06213 -0.06213 4.69792 A1 2.10706 -0.00201 0.00000 0.00606 0.00616 2.11322 A2 2.08076 -0.00239 0.00000 0.00064 0.00077 2.08153 A3 1.99389 0.00564 0.00000 0.00869 0.00779 2.00169 A4 2.18328 0.01408 0.00000 -0.02616 -0.02674 2.15655 A5 2.04787 -0.00759 0.00000 0.01096 0.01071 2.05857 A6 2.04787 -0.00759 0.00000 0.01088 0.01071 2.05857 A7 1.47555 0.01783 0.00000 0.03430 0.03464 1.51019 A8 2.10706 -0.00201 0.00000 0.00584 0.00616 2.11322 A9 2.08076 -0.00239 0.00000 0.00047 0.00077 2.08153 A10 1.78869 0.00271 0.00000 -0.02554 -0.02675 1.76194 A11 1.87747 -0.02414 0.00000 -0.03978 -0.04024 1.83723 A12 1.99389 0.00564 0.00000 0.00848 0.00779 2.00169 A13 1.47555 0.01783 0.00000 0.03430 0.03464 1.51019 A14 1.87747 -0.02414 0.00000 -0.03978 -0.04024 1.83723 A15 1.78869 0.00271 0.00000 -0.02554 -0.02675 1.76194 A16 2.08076 -0.00239 0.00000 0.00047 0.00077 2.08153 A17 2.10706 -0.00201 0.00000 0.00584 0.00616 2.11322 A18 1.99389 0.00564 0.00000 0.00848 0.00779 2.00169 A19 2.18328 0.01408 0.00000 -0.02616 -0.02674 2.15655 A20 2.04787 -0.00759 0.00000 0.01088 0.01071 2.05857 A21 2.04787 -0.00759 0.00000 0.01096 0.01071 2.05857 A22 2.10706 -0.00201 0.00000 0.00606 0.00616 2.11322 A23 2.08076 -0.00239 0.00000 0.00064 0.00077 2.08153 A24 1.99389 0.00564 0.00000 0.00869 0.00779 2.00169 A25 1.47555 0.01783 0.00000 0.03338 0.03464 1.51019 A26 1.78869 0.00271 0.00000 -0.02586 -0.02675 1.76194 A27 1.87747 -0.02414 0.00000 -0.03978 -0.04024 1.83723 A28 1.47555 0.01783 0.00000 0.03338 0.03464 1.51019 A29 1.78869 0.00271 0.00000 -0.02586 -0.02675 1.76194 A30 1.87747 -0.02414 0.00000 -0.03978 -0.04024 1.83723 D1 -2.75954 -0.01843 0.00000 -0.08345 -0.08198 -2.84153 D2 0.48298 -0.00451 0.00000 -0.03211 -0.03200 0.45098 D3 -0.11352 -0.01404 0.00000 -0.04601 -0.04485 -0.15837 D4 3.12901 -0.00011 0.00000 0.00534 0.00513 3.13414 D5 -1.75574 0.03201 0.00000 0.07261 0.07161 -1.68412 D6 2.75954 0.01843 0.00000 0.08207 0.08198 2.84153 D7 0.11352 0.01404 0.00000 0.04604 0.04485 0.15837 D8 1.28492 0.01809 0.00000 0.02127 0.02163 1.30656 D9 -0.48298 0.00451 0.00000 0.03073 0.03200 -0.45098 D10 -3.12901 0.00011 0.00000 -0.00530 -0.00513 -3.13414 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07614 0.00140 0.00000 0.00847 0.00797 2.08411 D13 -2.09964 -0.00157 0.00000 -0.01238 -0.01218 -2.11182 D14 2.09964 0.00157 0.00000 0.01238 0.01218 2.11182 D15 -2.10740 0.00298 0.00000 0.02085 0.02015 -2.08725 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07614 -0.00140 0.00000 -0.00847 -0.00797 -2.08411 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10740 -0.00298 0.00000 -0.02085 -0.02015 2.08725 D20 1.75574 -0.03201 0.00000 -0.07261 -0.07161 1.68412 D21 -1.28492 -0.01809 0.00000 -0.02127 -0.02163 -1.30656 D22 -0.11352 -0.01404 0.00000 -0.04604 -0.04485 -0.15837 D23 3.12901 -0.00011 0.00000 0.00530 0.00513 3.13414 D24 -2.75954 -0.01843 0.00000 -0.08207 -0.08198 -2.84153 D25 0.48298 -0.00451 0.00000 -0.03073 -0.03200 0.45098 D26 2.75954 0.01843 0.00000 0.08345 0.08198 2.84153 D27 0.11352 0.01404 0.00000 0.04601 0.04485 0.15837 D28 -0.48298 0.00451 0.00000 0.03211 0.03200 -0.45098 D29 -3.12901 0.00011 0.00000 -0.00534 -0.00513 -3.13414 D30 1.75574 -0.03201 0.00000 -0.07308 -0.07161 1.68412 D31 -1.28492 -0.01809 0.00000 -0.02174 -0.02163 -1.30656 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09964 0.00157 0.00000 0.01242 0.01218 2.11182 D34 -2.07614 -0.00140 0.00000 -0.00836 -0.00797 -2.08411 D35 -2.09964 -0.00157 0.00000 -0.01242 -0.01218 -2.11182 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.10740 -0.00298 0.00000 -0.02078 -0.02015 2.08725 D38 2.07614 0.00140 0.00000 0.00836 0.00797 2.08411 D39 -2.10740 0.00298 0.00000 0.02078 0.02015 -2.08725 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.75574 0.03201 0.00000 0.07308 0.07161 -1.68412 D42 1.28492 0.01809 0.00000 0.02174 0.02163 1.30656 Item Value Threshold Converged? Maximum Force 0.032015 0.000450 NO RMS Force 0.014424 0.000300 NO Maximum Displacement 0.140175 0.001800 NO RMS Displacement 0.042104 0.001200 NO Predicted change in Energy=-2.061710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154191 -2.059375 -0.221708 2 6 0 -1.285436 -0.767530 -0.709930 3 6 0 -0.389300 0.253373 -0.428596 4 6 0 -1.963792 0.935039 1.370479 5 6 0 -2.753488 -0.131945 0.967524 6 6 0 -2.728683 -1.377708 1.577368 7 1 0 -3.529953 -2.087651 1.428855 8 1 0 -2.178412 -1.503857 2.500409 9 1 0 -3.315501 -0.028156 0.049929 10 1 0 -1.397698 0.856735 2.289240 11 1 0 -2.195789 1.946368 1.067988 12 1 0 -0.361209 1.152098 -1.028274 13 1 0 0.537649 0.018838 0.077838 14 1 0 -2.201657 -0.510388 -1.222792 15 1 0 -1.695373 -2.881922 -0.667408 16 1 0 -0.243065 -2.341753 0.289007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387246 0.000000 3 C 2.444722 1.387246 0.000000 4 C 3.486694 2.772546 2.486035 0.000000 5 C 2.772546 2.317973 2.772546 1.387246 0.000000 6 C 2.486035 2.772546 3.486694 2.444722 1.387246 7 H 2.892992 3.369715 4.335231 3.404839 2.154184 8 H 2.961005 3.412603 3.855886 2.696483 2.136022 9 H 2.978405 2.290245 2.978405 2.121018 1.081023 10 H 3.855886 3.412603 2.961005 1.081996 2.136022 11 H 4.335231 3.369715 2.892992 1.080791 2.154184 12 H 3.404839 2.154184 1.080791 2.892992 3.369715 13 H 2.696483 2.136022 1.081996 2.961005 3.412603 14 H 2.121018 1.081023 2.121018 2.978405 2.290245 15 H 1.080791 2.154184 3.404839 4.335231 3.369715 16 H 1.081996 2.136022 2.696483 3.855886 3.412603 6 7 8 9 10 6 C 0.000000 7 H 1.080791 0.000000 8 H 1.081996 1.820908 0.000000 9 H 2.121018 2.487759 3.078233 0.000000 10 H 2.696483 3.735798 2.495295 3.078233 0.000000 11 H 3.404839 4.264216 3.735798 2.487759 1.820908 12 H 4.335231 5.155037 4.775765 3.359072 3.488188 13 H 3.855886 4.775765 3.945179 3.853537 3.055804 14 H 2.978405 3.359072 3.853537 1.758697 3.853537 15 H 2.892992 2.896699 3.488188 3.359072 4.775765 16 H 2.961005 3.488188 3.055804 3.853537 3.945179 11 12 13 14 15 11 H 0.000000 12 H 2.896699 0.000000 13 H 3.488188 1.820908 0.000000 14 H 3.359072 2.487759 3.078233 0.000000 15 H 5.155037 4.264216 3.735798 2.487759 0.000000 16 H 4.775765 3.735798 2.495295 3.078233 1.820908 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 -1.222361 1.243017 -0.200150 2 6 0 0.000000 1.158986 0.450406 3 6 0 1.222361 1.243017 -0.200150 4 6 0 1.222361 -1.243017 -0.200150 5 6 0 0.000000 -1.158986 0.450406 6 6 0 -1.222361 -1.243017 -0.200150 7 1 0 -2.132108 -1.448350 0.346026 8 1 0 -1.247648 -1.527902 -1.243662 9 1 0 0.000000 -0.879348 1.494635 10 1 0 1.247648 -1.527902 -1.243662 11 1 0 2.132108 -1.448350 0.346026 12 1 0 2.132108 1.448350 0.346026 13 1 0 1.247648 1.527902 -1.243662 14 1 0 0.000000 0.879348 1.494635 15 1 0 -2.132108 1.448350 0.346026 16 1 0 -1.247648 1.527902 -1.243662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4203909 3.5135642 2.2749495 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1885679317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.537943666 A.U. after 12 cycles Convg = 0.2597D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002781723 0.015589316 -0.003815439 2 6 0.050747436 -0.019773172 -0.033419465 3 6 -0.011667553 -0.011278157 -0.001411989 4 6 -0.007518961 -0.013074264 -0.006152331 5 6 -0.027465159 0.014088487 0.055949270 6 6 0.001366870 0.013793209 -0.008555781 7 1 0.008977017 0.000974276 -0.008124607 8 1 0.000548318 0.000178043 -0.006878516 9 1 -0.009036988 0.004657115 0.018649755 10 1 -0.000028680 -0.001566587 -0.006722449 11 1 0.006212509 -0.007384576 -0.007376859 12 1 -0.008098158 -0.001188861 0.008975062 13 1 -0.006711939 0.001326889 0.000914101 14 1 0.016925599 -0.006583226 -0.011016101 15 1 -0.005333650 0.007169990 0.008227315 16 1 -0.006134940 0.003071518 0.000758033 ------------------------------------------------------------------- Cartesian Forces: Max 0.055949270 RMS 0.015076663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026408259 RMS 0.011666991 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 --- 0.04995 0.01490 0.01810 0.01912 0.02199 Eigenvalues --- 0.03355 0.04197 0.00646 0.05509 0.05562 Eigenvalues --- 0.05637 0.05714 0.06134 0.07426 0.07627 Eigenvalues --- 0.07835 0.07878 0.08025 0.08201 0.08238 Eigenvalues --- 0.08287 0.10116 0.12346 0.15657 0.15799 Eigenvalues --- 0.15814 0.17448 0.32810 0.34433 0.34436 Eigenvalues --- 0.34436 0.34437 0.34442 0.34443 0.34443 Eigenvalues --- 0.34478 0.34596 0.38535 0.40389 0.40540 Eigenvalues --- 0.42140 0.599791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05425 0.00410 0.00302 -0.05425 0.00000 R6 R7 R8 R9 R10 1 0.57703 -0.00410 -0.00302 -0.05425 -0.00302 R11 R12 R13 R14 R15 1 -0.00410 0.05425 0.00000 0.00410 0.00302 R16 A1 A2 A3 A4 1 -0.57703 -0.02599 -0.01788 -0.02365 0.00000 A5 A6 A7 A8 A9 1 -0.00941 0.00941 -0.11151 0.02599 0.01788 A10 A11 A12 A13 A14 1 -0.03852 -0.00190 0.02365 -0.11151 -0.00190 A15 A16 A17 A18 A19 1 -0.03852 0.01788 0.02599 0.02365 0.00000 A20 A21 A22 A23 A24 1 0.00941 -0.00941 -0.02599 -0.01788 -0.02365 A25 A26 A27 A28 A29 1 0.11151 0.03852 0.00190 0.11151 0.03852 A30 D1 D2 D3 D4 1 0.00190 0.17024 0.16948 -0.00404 -0.00480 D5 D6 D7 D8 D9 1 0.05946 0.17024 -0.00404 0.05870 0.16948 D10 D11 D12 D13 D14 1 -0.00480 0.00000 -0.01269 -0.00364 0.00364 D15 D16 D17 D18 D19 1 -0.00905 0.00000 0.01269 0.00000 0.00905 D20 D21 D22 D23 D24 1 -0.05946 -0.05870 0.00404 0.00480 -0.17024 D25 D26 D27 D28 D29 1 -0.16948 -0.17024 0.00404 -0.16948 0.00480 D30 D31 D32 D33 D34 1 0.05946 0.05870 0.00000 -0.00364 -0.01269 D35 D36 D37 D38 D39 1 0.00364 0.00000 -0.00905 0.01269 0.00905 D40 D41 D42 1 0.00000 -0.05946 -0.05870 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05425 0.05425 0.00000 0.04995 2 R2 0.00410 0.00410 -0.01986 0.01490 3 R3 0.00302 0.00302 0.00000 0.01810 4 R4 -0.05425 -0.05425 0.00000 0.01912 5 R5 0.00000 0.00000 0.00047 0.02199 6 R6 0.57703 0.57703 0.00000 0.03355 7 R7 -0.00410 -0.00410 0.00000 0.04197 8 R8 -0.00302 -0.00302 0.00000 0.00646 9 R9 -0.05425 -0.05425 0.01030 0.05509 10 R10 -0.00302 -0.00302 0.00000 0.05562 11 R11 -0.00410 -0.00410 0.00000 0.05637 12 R12 0.05425 0.05425 0.00000 0.05714 13 R13 0.00000 0.00000 0.00000 0.06134 14 R14 0.00410 0.00410 0.00000 0.07426 15 R15 0.00302 0.00302 0.00192 0.07627 16 R16 -0.57703 -0.57703 0.00000 0.07835 17 A1 -0.02599 -0.02599 0.00730 0.07878 18 A2 -0.01788 -0.01788 0.00000 0.08025 19 A3 -0.02365 -0.02365 0.00000 0.08201 20 A4 0.00000 0.00000 0.00157 0.08238 21 A5 -0.00941 -0.00941 0.00000 0.08287 22 A6 0.00941 0.00941 0.00000 0.10116 23 A7 -0.11151 -0.11151 0.00000 0.12346 24 A8 0.02599 0.02599 -0.01480 0.15657 25 A9 0.01788 0.01788 0.00000 0.15799 26 A10 -0.03852 -0.03852 0.00000 0.15814 27 A11 -0.00190 -0.00190 0.00000 0.17448 28 A12 0.02365 0.02365 0.00371 0.32810 29 A13 -0.11151 -0.11151 0.00000 0.34433 30 A14 -0.00190 -0.00190 0.00000 0.34436 31 A15 -0.03852 -0.03852 0.00000 0.34436 32 A16 0.01788 0.01788 -0.00211 0.34437 33 A17 0.02599 0.02599 0.00000 0.34442 34 A18 0.02365 0.02365 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00941 0.00941 -0.00764 0.34478 37 A21 -0.00941 -0.00941 0.00000 0.34596 38 A22 -0.02599 -0.02599 0.00000 0.38535 39 A23 -0.01788 -0.01788 -0.00505 0.40389 40 A24 -0.02365 -0.02365 0.00000 0.40540 41 A25 0.11151 0.11151 0.00000 0.42140 42 A26 0.03852 0.03852 0.04597 0.59979 43 A27 0.00190 0.00190 0.000001000.00000 44 A28 0.11151 0.11151 0.000001000.00000 45 A29 0.03852 0.03852 0.000001000.00000 46 A30 0.00190 0.00190 0.000001000.00000 47 D1 0.17024 0.17024 0.000001000.00000 48 D2 0.16948 0.16948 0.000001000.00000 49 D3 -0.00404 -0.00404 0.000001000.00000 50 D4 -0.00480 -0.00480 0.000001000.00000 51 D5 0.05946 0.05946 0.000001000.00000 52 D6 0.17024 0.17024 0.000001000.00000 53 D7 -0.00404 -0.00404 0.000001000.00000 54 D8 0.05870 0.05870 0.000001000.00000 55 D9 0.16948 0.16948 0.000001000.00000 56 D10 -0.00480 -0.00480 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01269 -0.01269 0.000001000.00000 59 D13 -0.00364 -0.00364 0.000001000.00000 60 D14 0.00364 0.00364 0.000001000.00000 61 D15 -0.00905 -0.00905 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01269 0.01269 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00905 0.00905 0.000001000.00000 66 D20 -0.05946 -0.05946 0.000001000.00000 67 D21 -0.05870 -0.05870 0.000001000.00000 68 D22 0.00404 0.00404 0.000001000.00000 69 D23 0.00480 0.00480 0.000001000.00000 70 D24 -0.17024 -0.17024 0.000001000.00000 71 D25 -0.16948 -0.16948 0.000001000.00000 72 D26 -0.17024 -0.17024 0.000001000.00000 73 D27 0.00404 0.00404 0.000001000.00000 74 D28 -0.16948 -0.16948 0.000001000.00000 75 D29 0.00480 0.00480 0.000001000.00000 76 D30 0.05946 0.05946 0.000001000.00000 77 D31 0.05870 0.05870 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00364 -0.00364 0.000001000.00000 80 D34 -0.01269 -0.01269 0.000001000.00000 81 D35 0.00364 0.00364 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00905 -0.00905 0.000001000.00000 84 D38 0.01269 0.01269 0.000001000.00000 85 D39 0.00905 0.00905 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05946 -0.05946 0.000001000.00000 88 D42 -0.05870 -0.05870 0.000001000.00000 RFO step: Lambda0=4.995338891D-02 Lambda=-1.87221066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.04171165 RMS(Int)= 0.00119860 Iteration 2 RMS(Cart)= 0.00141080 RMS(Int)= 0.00040497 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00040497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 -0.02487 0.00000 -0.00668 -0.00656 2.61495 R2 2.04240 -0.00618 0.00000 -0.00408 -0.00408 2.03832 R3 2.04468 -0.00561 0.00000 -0.00417 -0.00417 2.04051 R4 2.62151 -0.02487 0.00000 -0.00631 -0.00656 2.61495 R5 2.04284 -0.01068 0.00000 -0.00081 -0.00081 2.04202 R6 4.69792 0.02127 0.00000 -0.08953 -0.08567 4.61225 R7 2.04240 -0.00618 0.00000 -0.00405 -0.00408 2.03832 R8 2.04468 -0.00561 0.00000 -0.00415 -0.00417 2.04051 R9 2.62151 -0.02487 0.00000 -0.00631 -0.00656 2.61495 R10 2.04468 -0.00561 0.00000 -0.00415 -0.00417 2.04051 R11 2.04240 -0.00618 0.00000 -0.00405 -0.00408 2.03832 R12 2.62151 -0.02487 0.00000 -0.00668 -0.00656 2.61495 R13 2.04284 -0.01068 0.00000 -0.00081 -0.00081 2.04202 R14 2.04240 -0.00618 0.00000 -0.00408 -0.00408 2.03832 R15 2.04468 -0.00561 0.00000 -0.00417 -0.00417 2.04051 R16 4.69792 0.02127 0.00000 -0.08567 -0.08567 4.61225 A1 2.11322 -0.00175 0.00000 0.00142 0.00148 2.11470 A2 2.08153 -0.00158 0.00000 -0.00127 -0.00098 2.08055 A3 2.00169 0.00428 0.00000 0.00836 0.00774 2.00943 A4 2.15655 0.01070 0.00000 -0.02248 -0.02310 2.13344 A5 2.05857 -0.00608 0.00000 0.00720 0.00666 2.06524 A6 2.05857 -0.00608 0.00000 0.00714 0.00666 2.06524 A7 1.51019 0.01481 0.00000 0.03919 0.03952 1.54971 A8 2.11322 -0.00175 0.00000 0.00125 0.00148 2.11470 A9 2.08153 -0.00158 0.00000 -0.00139 -0.00098 2.08055 A10 1.76194 0.00197 0.00000 -0.01855 -0.01953 1.74241 A11 1.83723 -0.01982 0.00000 -0.04012 -0.04048 1.79675 A12 2.00169 0.00428 0.00000 0.00820 0.00774 2.00943 A13 1.51019 0.01481 0.00000 0.03919 0.03952 1.54971 A14 1.83723 -0.01982 0.00000 -0.04012 -0.04048 1.79675 A15 1.76194 0.00197 0.00000 -0.01855 -0.01953 1.74241 A16 2.08153 -0.00158 0.00000 -0.00139 -0.00098 2.08055 A17 2.11322 -0.00175 0.00000 0.00125 0.00148 2.11470 A18 2.00169 0.00428 0.00000 0.00820 0.00774 2.00943 A19 2.15655 0.01070 0.00000 -0.02248 -0.02310 2.13344 A20 2.05857 -0.00608 0.00000 0.00714 0.00666 2.06524 A21 2.05857 -0.00608 0.00000 0.00720 0.00666 2.06524 A22 2.11322 -0.00175 0.00000 0.00142 0.00148 2.11470 A23 2.08153 -0.00158 0.00000 -0.00127 -0.00098 2.08055 A24 2.00169 0.00428 0.00000 0.00836 0.00774 2.00943 A25 1.51019 0.01481 0.00000 0.03844 0.03952 1.54971 A26 1.76194 0.00197 0.00000 -0.01881 -0.01953 1.74241 A27 1.83723 -0.01982 0.00000 -0.04013 -0.04048 1.79675 A28 1.51019 0.01481 0.00000 0.03844 0.03952 1.54971 A29 1.76194 0.00197 0.00000 -0.01881 -0.01953 1.74241 A30 1.83723 -0.01982 0.00000 -0.04013 -0.04048 1.79675 D1 -2.84153 -0.01529 0.00000 -0.07510 -0.07386 -2.91538 D2 0.45098 -0.00311 0.00000 -0.01155 -0.01146 0.43951 D3 -0.15837 -0.01182 0.00000 -0.05177 -0.05084 -0.20920 D4 3.13414 0.00035 0.00000 0.01178 0.01156 -3.13749 D5 -1.68412 0.02641 0.00000 0.07593 0.07508 -1.60904 D6 2.84153 0.01529 0.00000 0.07396 0.07386 2.91538 D7 0.15837 0.01182 0.00000 0.05180 0.05084 0.20920 D8 1.30656 0.01423 0.00000 0.01239 0.01268 1.31924 D9 -0.45098 0.00311 0.00000 0.01042 0.01146 -0.43951 D10 -3.13414 -0.00035 0.00000 -0.01175 -0.01156 3.13749 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08411 0.00082 0.00000 0.00611 0.00562 2.08973 D13 -2.11182 -0.00111 0.00000 -0.00784 -0.00776 -2.11959 D14 2.11182 0.00111 0.00000 0.00784 0.00776 2.11959 D15 -2.08725 0.00193 0.00000 0.01396 0.01338 -2.07387 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08411 -0.00082 0.00000 -0.00611 -0.00562 -2.08973 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08725 -0.00193 0.00000 -0.01396 -0.01338 2.07387 D20 1.68412 -0.02641 0.00000 -0.07593 -0.07508 1.60904 D21 -1.30656 -0.01423 0.00000 -0.01239 -0.01268 -1.31924 D22 -0.15837 -0.01182 0.00000 -0.05180 -0.05084 -0.20920 D23 3.13414 0.00035 0.00000 0.01175 0.01156 -3.13749 D24 -2.84153 -0.01529 0.00000 -0.07396 -0.07386 -2.91538 D25 0.45098 -0.00311 0.00000 -0.01042 -0.01146 0.43951 D26 2.84153 0.01529 0.00000 0.07510 0.07386 2.91538 D27 0.15837 0.01182 0.00000 0.05177 0.05084 0.20920 D28 -0.45098 0.00311 0.00000 0.01155 0.01146 -0.43951 D29 -3.13414 -0.00035 0.00000 -0.01178 -0.01156 3.13749 D30 1.68412 -0.02641 0.00000 -0.07633 -0.07508 1.60904 D31 -1.30656 -0.01423 0.00000 -0.01278 -0.01268 -1.31924 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.11182 0.00111 0.00000 0.00787 0.00776 2.11959 D34 -2.08411 -0.00082 0.00000 -0.00603 -0.00562 -2.08973 D35 -2.11182 -0.00111 0.00000 -0.00787 -0.00776 -2.11959 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.08725 -0.00193 0.00000 -0.01390 -0.01338 2.07387 D38 2.08411 0.00082 0.00000 0.00603 0.00562 2.08973 D39 -2.08725 0.00193 0.00000 0.01390 0.01338 -2.07387 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.68412 0.02641 0.00000 0.07633 0.07508 -1.60904 D42 1.30656 0.01423 0.00000 0.01278 0.01268 1.31924 Item Value Threshold Converged? Maximum Force 0.026408 0.000450 NO RMS Force 0.011667 0.000300 NO Maximum Displacement 0.122466 0.001800 NO RMS Displacement 0.041770 0.001200 NO Predicted change in Energy=-1.664773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166526 -2.042713 -0.207493 2 6 0 -1.278531 -0.773063 -0.746261 3 6 0 -0.408331 0.249790 -0.412571 4 6 0 -1.954110 0.919026 1.353696 5 6 0 -2.787348 -0.119830 0.977772 6 6 0 -2.712305 -1.373478 1.558774 7 1 0 -3.490497 -2.105323 1.409552 8 1 0 -2.125768 -1.504185 2.455899 9 1 0 -3.375108 -0.005914 0.078193 10 1 0 -1.357523 0.818704 2.248103 11 1 0 -2.154619 1.933879 1.048222 12 1 0 -0.375523 1.163631 -0.984642 13 1 0 0.494677 0.016805 0.131708 14 1 0 -2.179811 -0.523410 -1.287599 15 1 0 -1.711401 -2.875571 -0.623312 16 1 0 -0.273568 -2.306084 0.339504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383773 0.000000 3 C 2.423322 1.383773 0.000000 4 C 3.439404 2.780179 2.440698 0.000000 5 C 2.780179 2.382337 2.780179 1.383773 0.000000 6 C 2.440698 2.780179 3.439404 2.423322 1.383773 7 H 2.831889 3.363813 4.285608 3.392682 2.150124 8 H 2.881634 3.392076 3.775466 2.667634 2.130490 9 H 3.017947 2.379891 3.017947 2.121711 1.080593 10 H 3.775466 3.392076 2.881634 1.079789 2.130490 11 H 4.285608 3.363813 2.831889 1.078632 2.150124 12 H 3.392682 2.150124 1.078632 2.831889 3.363813 13 H 2.667634 2.130490 1.079789 2.881634 3.392076 14 H 2.121711 1.080593 2.121711 3.017947 2.379891 15 H 1.078632 2.150124 3.392682 4.285608 3.363813 16 H 1.079789 2.130490 2.667634 3.775466 3.392076 6 7 8 9 10 6 C 0.000000 7 H 1.078632 0.000000 8 H 1.079789 1.821728 0.000000 9 H 2.121711 2.488644 3.075574 0.000000 10 H 2.667634 3.715195 2.455442 3.075574 0.000000 11 H 3.392682 4.269694 3.715195 2.488644 1.821728 12 H 4.285608 5.110899 4.692326 3.390423 3.396166 13 H 3.775466 4.692326 3.818640 3.870222 2.924520 14 H 3.017947 3.390423 3.870222 1.887306 3.870222 15 H 2.831889 2.809092 3.396166 3.390423 4.692326 16 H 2.881634 3.396166 2.924520 3.870222 3.818640 11 12 13 14 15 11 H 0.000000 12 H 2.809092 0.000000 13 H 3.396166 1.821728 0.000000 14 H 3.390423 2.488644 3.075574 0.000000 15 H 5.110899 4.269694 3.715195 2.488644 0.000000 16 H 4.692326 3.715195 2.455442 3.075574 1.821728 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 -1.211661 1.220349 -0.203242 2 6 0 0.000000 1.191169 0.464480 3 6 0 1.211661 1.220349 -0.203242 4 6 0 1.211661 -1.220349 -0.203242 5 6 0 0.000000 -1.191169 0.464480 6 6 0 -1.211661 -1.220349 -0.203242 7 1 0 -2.134847 -1.404546 0.323300 8 1 0 -1.227721 -1.462260 -1.255461 9 1 0 0.000000 -0.943653 1.516344 10 1 0 1.227721 -1.462260 -1.255461 11 1 0 2.134847 -1.404546 0.323300 12 1 0 2.134847 1.404546 0.323300 13 1 0 1.227721 1.462260 -1.255461 14 1 0 0.000000 0.943653 1.516344 15 1 0 -2.134847 1.404546 0.323300 16 1 0 -1.227721 1.462260 -1.255461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4533079 3.5472807 2.3095242 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9687230469 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.554516305 A.U. after 10 cycles Convg = 0.7469D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006541823 0.011628022 -0.002601093 2 6 0.043036983 -0.016190491 -0.021876143 3 6 -0.012282229 -0.005728847 -0.001048421 4 6 -0.005379883 -0.008717175 -0.008935309 5 6 -0.017164519 0.009873377 0.046912421 6 6 0.000360523 0.008639694 -0.010487981 7 1 0.006796717 0.000872421 -0.006382417 8 1 0.000169480 -0.000106997 -0.005151097 9 1 -0.007068729 0.003697619 0.015200713 10 1 -0.000073139 -0.000840586 -0.005085473 11 1 0.004611623 -0.005734498 -0.005791390 12 1 -0.006388342 -0.000972132 0.006777594 13 1 -0.004968037 0.001278630 0.000507627 14 1 0.013820039 -0.005346044 -0.008667601 15 1 -0.004203247 0.005634788 0.006186567 16 1 -0.004725418 0.002012219 0.000442003 ------------------------------------------------------------------- Cartesian Forces: Max 0.046912421 RMS 0.012051376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021660935 RMS 0.009166742 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 --- 0.04325 0.01187 0.01786 0.01941 0.02306 Eigenvalues --- 0.03485 0.00633 0.04342 0.05679 0.05687 Eigenvalues --- 0.05769 0.05839 0.06419 0.07491 0.07646 Eigenvalues --- 0.07762 0.07876 0.07982 0.08080 0.08247 Eigenvalues --- 0.08569 0.09903 0.12663 0.15594 0.15631 Eigenvalues --- 0.15751 0.17511 0.32795 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34443 0.34443 0.34443 Eigenvalues --- 0.34487 0.34596 0.38528 0.40456 0.40535 Eigenvalues --- 0.42630 0.599271000.000001000.000001000.00000 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 0.48294 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 -0.48294 -0.01083 -0.03195 -0.02745 0.00000 A5 A6 A7 A8 A9 1 0.00785 -0.00785 -0.09236 0.01083 0.03195 A10 A11 A12 A13 A14 1 -0.10271 0.02892 0.02745 -0.09236 0.02892 A15 A16 A17 A18 A19 1 -0.10271 0.03195 0.01083 0.02745 0.00000 A20 A21 A22 A23 A24 1 -0.00785 0.00785 -0.01083 -0.03195 -0.02745 A25 A26 A27 A28 A29 1 0.09236 0.10271 -0.02892 0.09236 0.10271 A30 D1 D2 D3 D4 1 -0.02892 0.22680 0.22772 0.03528 0.03620 D5 D6 D7 D8 D9 1 0.05091 0.22680 0.03528 0.05183 0.22772 D10 D11 D12 D13 D14 1 0.03620 0.00000 0.01272 0.01489 -0.01489 D15 D16 D17 D18 D19 1 -0.00218 0.00000 -0.01272 0.00000 0.00218 D20 D21 D22 D23 D24 1 -0.05091 -0.05183 -0.03528 -0.03620 -0.22680 D25 D26 D27 D28 D29 1 -0.22772 -0.22680 -0.03528 -0.22772 -0.03620 D30 D31 D32 D33 D34 1 0.05091 0.05183 0.00000 0.01489 0.01272 D35 D36 D37 D38 D39 1 -0.01489 0.00000 -0.00218 -0.01272 0.00218 D40 D41 D42 1 0.00000 -0.05091 -0.05183 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9509 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 -0.00012 0.00000 0.04325 2 R2 0.00410 0.00000 -0.03266 0.01187 3 R3 0.00302 0.00000 0.00000 0.01786 4 R4 -0.05423 0.00012 0.00000 0.01941 5 R5 0.00000 0.00000 0.00897 0.02306 6 R6 0.57665 0.48294 0.00000 0.03485 7 R7 -0.00410 0.00000 0.00000 0.00633 8 R8 -0.00302 0.00000 0.00000 0.04342 9 R9 -0.05423 0.00012 0.01661 0.05679 10 R10 -0.00302 0.00000 0.00000 0.05687 11 R11 -0.00410 0.00000 0.00000 0.05769 12 R12 0.05423 -0.00012 0.00000 0.05839 13 R13 0.00000 0.00000 0.00000 0.06419 14 R14 0.00410 0.00000 0.00000 0.07491 15 R15 0.00302 0.00000 0.00478 0.07646 16 R16 -0.57665 -0.48294 0.00000 0.07762 17 A1 -0.02616 -0.01083 0.00971 0.07876 18 A2 -0.01593 -0.03195 0.00000 0.07982 19 A3 -0.02220 -0.02745 0.00000 0.08080 20 A4 0.00000 0.00000 0.00000 0.08247 21 A5 -0.00955 0.00785 0.00763 0.08569 22 A6 0.00955 -0.00785 0.00000 0.09903 23 A7 -0.11072 -0.09236 0.00000 0.12663 24 A8 0.02616 0.01083 0.00000 0.15594 25 A9 0.01593 0.03195 0.00000 0.15631 26 A10 -0.03795 -0.10271 -0.02347 0.15751 27 A11 -0.00292 0.02892 0.00000 0.17511 28 A12 0.02220 0.02745 0.00666 0.32795 29 A13 -0.11072 -0.09236 0.00000 0.34436 30 A14 -0.00292 0.02892 0.00000 0.34436 31 A15 -0.03795 -0.10271 0.00000 0.34436 32 A16 0.01593 0.03195 -0.00233 0.34438 33 A17 0.02616 0.01083 0.00000 0.34443 34 A18 0.02220 0.02745 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00955 -0.00785 -0.01167 0.34487 37 A21 -0.00955 0.00785 0.00000 0.34596 38 A22 -0.02616 -0.01083 0.00000 0.38528 39 A23 -0.01593 -0.03195 0.00000 0.40456 40 A24 -0.02220 -0.02745 -0.00536 0.40535 41 A25 0.11072 0.09236 0.00000 0.42630 42 A26 0.03795 0.10271 0.07093 0.59927 43 A27 0.00292 -0.02892 0.000001000.00000 44 A28 0.11072 0.09236 0.000001000.00000 45 A29 0.03795 0.10271 0.000001000.00000 46 A30 0.00292 -0.02892 0.000001000.00000 47 D1 0.17079 0.22680 0.000001000.00000 48 D2 0.16967 0.22772 0.000001000.00000 49 D3 -0.00368 0.03528 0.000001000.00000 50 D4 -0.00479 0.03620 0.000001000.00000 51 D5 0.06103 0.05091 0.000001000.00000 52 D6 0.17079 0.22680 0.000001000.00000 53 D7 -0.00368 0.03528 0.000001000.00000 54 D8 0.05991 0.05183 0.000001000.00000 55 D9 0.16967 0.22772 0.000001000.00000 56 D10 -0.00479 0.03620 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01186 0.01272 0.000001000.00000 59 D13 -0.00249 0.01489 0.000001000.00000 60 D14 0.00249 -0.01489 0.000001000.00000 61 D15 -0.00937 -0.00218 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01186 -0.01272 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00937 0.00218 0.000001000.00000 66 D20 -0.06103 -0.05091 0.000001000.00000 67 D21 -0.05991 -0.05183 0.000001000.00000 68 D22 0.00368 -0.03528 0.000001000.00000 69 D23 0.00479 -0.03620 0.000001000.00000 70 D24 -0.17079 -0.22680 0.000001000.00000 71 D25 -0.16967 -0.22772 0.000001000.00000 72 D26 -0.17079 -0.22680 0.000001000.00000 73 D27 0.00368 -0.03528 0.000001000.00000 74 D28 -0.16967 -0.22772 0.000001000.00000 75 D29 0.00479 -0.03620 0.000001000.00000 76 D30 0.06103 0.05091 0.000001000.00000 77 D31 0.05991 0.05183 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00249 0.01489 0.000001000.00000 80 D34 -0.01186 0.01272 0.000001000.00000 81 D35 0.00249 -0.01489 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00937 -0.00218 0.000001000.00000 84 D38 0.01186 -0.01272 0.000001000.00000 85 D39 0.00937 0.00218 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06103 -0.05091 0.000001000.00000 88 D42 -0.05991 -0.05183 0.000001000.00000 RFO step: Lambda0=4.324596596D-02 Lambda=-3.82416953D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04443736 RMS(Int)= 0.00118051 Iteration 2 RMS(Cart)= 0.00154608 RMS(Int)= 0.00034587 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00034586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61495 -0.01766 0.00000 -0.00529 -0.00529 2.60966 R2 2.03832 -0.00461 0.00000 -0.00475 -0.00475 2.03357 R3 2.04051 -0.00417 0.00000 -0.00462 -0.00462 2.03589 R4 2.61495 -0.01766 0.00000 -0.00529 -0.00529 2.60966 R5 2.04202 -0.00842 0.00000 -0.00189 -0.00189 2.04014 R6 4.61225 0.01401 0.00000 -0.09240 -0.09240 4.51985 R7 2.03832 -0.00461 0.00000 -0.00475 -0.00475 2.03357 R8 2.04051 -0.00417 0.00000 -0.00462 -0.00462 2.03589 R9 2.61495 -0.01766 0.00000 -0.00529 -0.00529 2.60966 R10 2.04051 -0.00417 0.00000 -0.00462 -0.00462 2.03589 R11 2.03832 -0.00461 0.00000 -0.00475 -0.00475 2.03357 R12 2.61495 -0.01766 0.00000 -0.00529 -0.00529 2.60966 R13 2.04202 -0.00842 0.00000 -0.00189 -0.00189 2.04014 R14 2.03832 -0.00461 0.00000 -0.00475 -0.00475 2.03357 R15 2.04051 -0.00417 0.00000 -0.00462 -0.00462 2.03589 R16 4.61225 0.01401 0.00000 -0.09240 -0.09240 4.51985 A1 2.11470 -0.00138 0.00000 0.00110 0.00106 2.11576 A2 2.08055 -0.00090 0.00000 -0.00107 -0.00057 2.07998 A3 2.00943 0.00298 0.00000 0.00724 0.00658 2.01602 A4 2.13344 0.00929 0.00000 -0.01602 -0.01641 2.11703 A5 2.06524 -0.00548 0.00000 0.00310 0.00265 2.06789 A6 2.06524 -0.00548 0.00000 0.00310 0.00265 2.06789 A7 1.54971 0.01217 0.00000 0.04210 0.04281 1.59252 A8 2.11470 -0.00138 0.00000 0.00110 0.00106 2.11576 A9 2.08055 -0.00090 0.00000 -0.00107 -0.00057 2.07998 A10 1.74241 0.00172 0.00000 -0.01394 -0.01449 1.72792 A11 1.79675 -0.01627 0.00000 -0.04714 -0.04740 1.74935 A12 2.00943 0.00298 0.00000 0.00724 0.00658 2.01602 A13 1.54971 0.01217 0.00000 0.04210 0.04281 1.59252 A14 1.79675 -0.01627 0.00000 -0.04714 -0.04740 1.74935 A15 1.74241 0.00172 0.00000 -0.01394 -0.01449 1.72792 A16 2.08055 -0.00090 0.00000 -0.00107 -0.00057 2.07998 A17 2.11470 -0.00138 0.00000 0.00110 0.00106 2.11576 A18 2.00943 0.00298 0.00000 0.00724 0.00658 2.01602 A19 2.13344 0.00929 0.00000 -0.01602 -0.01641 2.11703 A20 2.06524 -0.00548 0.00000 0.00310 0.00265 2.06789 A21 2.06524 -0.00548 0.00000 0.00310 0.00265 2.06789 A22 2.11470 -0.00138 0.00000 0.00110 0.00106 2.11576 A23 2.08055 -0.00090 0.00000 -0.00107 -0.00057 2.07998 A24 2.00943 0.00298 0.00000 0.00724 0.00658 2.01602 A25 1.54971 0.01217 0.00000 0.04210 0.04281 1.59252 A26 1.74241 0.00172 0.00000 -0.01394 -0.01449 1.72792 A27 1.79675 -0.01627 0.00000 -0.04714 -0.04740 1.74935 A28 1.54971 0.01217 0.00000 0.04210 0.04281 1.59252 A29 1.74241 0.00172 0.00000 -0.01394 -0.01449 1.72792 A30 1.79675 -0.01627 0.00000 -0.04714 -0.04740 1.74935 D1 -2.91538 -0.01233 0.00000 -0.06763 -0.06737 -2.98276 D2 0.43951 -0.00242 0.00000 -0.01446 -0.01441 0.42511 D3 -0.20920 -0.00976 0.00000 -0.04676 -0.04673 -0.25593 D4 -3.13749 0.00015 0.00000 0.00641 0.00624 -3.13125 D5 -1.60904 0.02166 0.00000 0.07714 0.07689 -1.53215 D6 2.91538 0.01233 0.00000 0.06763 0.06737 2.98276 D7 0.20920 0.00976 0.00000 0.04676 0.04673 0.25593 D8 1.31924 0.01175 0.00000 0.02398 0.02392 1.34316 D9 -0.43951 0.00242 0.00000 0.01447 0.01441 -0.42511 D10 3.13749 -0.00015 0.00000 -0.00641 -0.00624 3.13125 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08973 0.00040 0.00000 0.00449 0.00395 2.09368 D13 -2.11959 -0.00105 0.00000 -0.00799 -0.00795 -2.12753 D14 2.11959 0.00105 0.00000 0.00799 0.00795 2.12753 D15 -2.07387 0.00146 0.00000 0.01249 0.01190 -2.06197 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08973 -0.00040 0.00000 -0.00449 -0.00395 -2.09368 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07387 -0.00146 0.00000 -0.01249 -0.01190 2.06197 D20 1.60904 -0.02166 0.00000 -0.07714 -0.07689 1.53215 D21 -1.31924 -0.01175 0.00000 -0.02398 -0.02392 -1.34316 D22 -0.20920 -0.00976 0.00000 -0.04676 -0.04673 -0.25593 D23 -3.13749 0.00015 0.00000 0.00641 0.00624 -3.13125 D24 -2.91538 -0.01233 0.00000 -0.06763 -0.06737 -2.98276 D25 0.43951 -0.00242 0.00000 -0.01447 -0.01441 0.42511 D26 2.91538 0.01233 0.00000 0.06763 0.06737 2.98276 D27 0.20920 0.00976 0.00000 0.04676 0.04673 0.25593 D28 -0.43951 0.00242 0.00000 0.01446 0.01441 -0.42511 D29 3.13749 -0.00015 0.00000 -0.00641 -0.00624 3.13125 D30 1.60904 -0.02166 0.00000 -0.07714 -0.07689 1.53215 D31 -1.31924 -0.01175 0.00000 -0.02398 -0.02392 -1.34316 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.11959 0.00105 0.00000 0.00799 0.00795 2.12753 D34 -2.08973 -0.00040 0.00000 -0.00449 -0.00395 -2.09368 D35 -2.11959 -0.00105 0.00000 -0.00799 -0.00795 -2.12753 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.07387 -0.00146 0.00000 -0.01249 -0.01190 2.06197 D38 2.08973 0.00040 0.00000 0.00449 0.00395 2.09368 D39 -2.07387 0.00146 0.00000 0.01249 0.01190 -2.06197 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.60904 0.02166 0.00000 0.07714 0.07689 -1.53215 D42 1.31924 0.01175 0.00000 0.02398 0.02392 1.34316 Item Value Threshold Converged? Maximum Force 0.021661 0.000450 NO RMS Force 0.009167 0.000300 NO Maximum Displacement 0.133766 0.001800 NO RMS Displacement 0.044597 0.001200 NO Predicted change in Energy=-1.434596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181305 -2.028039 -0.192204 2 6 0 -1.264353 -0.780677 -0.778955 3 6 0 -0.428093 0.249396 -0.395933 4 6 0 -1.942905 0.905224 1.334949 5 6 0 -2.817157 -0.108400 0.995339 6 6 0 -2.696117 -1.372211 1.538678 7 1 0 -3.456372 -2.118957 1.388954 8 1 0 -2.070566 -1.514020 2.404270 9 1 0 -3.439175 0.019213 0.122223 10 1 0 -1.310041 0.785528 2.198562 11 1 0 -2.120194 1.921150 1.027543 12 1 0 -0.392091 1.172978 -0.947054 13 1 0 0.447133 0.024770 0.190747 14 1 0 -2.143395 -0.541786 -1.358385 15 1 0 -1.728268 -2.867129 -0.585644 16 1 0 -0.313392 -2.274777 0.396455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380973 0.000000 3 C 2.407394 1.380973 0.000000 4 C 3.393562 2.787702 2.391802 0.000000 5 C 2.787702 2.451791 2.787702 1.380973 0.000000 6 C 2.391802 2.787702 3.393562 2.407394 1.380973 7 H 2.772049 3.360918 4.238560 3.382185 2.146129 8 H 2.792253 3.364624 3.694387 2.648110 2.125617 9 H 3.063998 2.486322 3.063998 2.120034 1.079594 10 H 3.694387 3.364624 2.792253 1.077345 2.125617 11 H 4.238560 3.360918 2.772049 1.076120 2.146129 12 H 3.382185 2.146129 1.076120 2.772049 3.360918 13 H 2.648110 2.125617 1.077345 2.792253 3.364624 14 H 2.120034 1.079594 2.120034 3.063998 2.486322 15 H 1.076120 2.146129 3.382185 4.238560 3.360918 16 H 1.077345 2.125617 2.648110 3.694387 3.364624 6 7 8 9 10 6 C 0.000000 7 H 1.076120 0.000000 8 H 1.077345 1.821338 0.000000 9 H 2.120034 2.485292 3.071096 0.000000 10 H 2.648110 3.701112 2.430768 3.071096 0.000000 11 H 3.382185 4.270651 3.701112 2.485292 1.821338 12 H 4.238560 5.067898 4.611791 3.429176 3.299645 13 H 3.694387 4.611791 3.688681 3.886916 2.774479 14 H 3.063998 3.429176 3.886916 2.045963 3.886916 15 H 2.772049 2.728578 3.299645 3.429176 4.611791 16 H 2.792253 3.299645 2.774479 3.886916 3.688681 11 12 13 14 15 11 H 0.000000 12 H 2.728578 0.000000 13 H 3.299645 1.821338 0.000000 14 H 3.429176 2.485292 3.071096 0.000000 15 H 5.067898 4.270651 3.701112 2.485292 0.000000 16 H 4.611791 3.701112 2.430768 3.071096 1.821338 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 -1.203697 1.195901 -0.204215 2 6 0 0.000000 1.225895 0.472024 3 6 0 1.203697 1.195901 -0.204215 4 6 0 1.203697 -1.195901 -0.204215 5 6 0 0.000000 -1.225895 0.472024 6 6 0 -1.203697 -1.195901 -0.204215 7 1 0 -2.135325 -1.364289 0.307399 8 1 0 -1.215384 -1.387240 -1.264368 9 1 0 0.000000 -1.022981 1.532378 10 1 0 1.215384 -1.387240 -1.264368 11 1 0 2.135325 -1.364289 0.307399 12 1 0 2.135325 1.364289 0.307399 13 1 0 1.215384 1.387240 -1.264368 14 1 0 0.000000 1.022981 1.532378 15 1 0 -2.135325 1.364289 0.307399 16 1 0 -1.215384 1.387240 -1.264368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4809710 3.5845593 2.3400468 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7353842926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.568904837 A.U. after 10 cycles Convg = 0.7608D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009228716 0.008779672 -0.000943817 2 6 0.035019248 -0.012705678 -0.012562915 3 6 -0.012669184 -0.001623033 -0.000013235 4 6 -0.003081479 -0.005773971 -0.010968518 5 6 -0.009002868 0.006353425 0.037738457 6 6 0.000358989 0.004628735 -0.011899100 7 1 0.004418863 0.000442389 -0.004740927 8 1 -0.000085357 -0.000348992 -0.003073877 9 1 -0.005725907 0.002962277 0.011945095 10 1 -0.000024830 -0.000165982 -0.003090248 11 1 0.003040798 -0.003724372 -0.004368186 12 1 -0.004696269 -0.000374656 0.004472486 13 1 -0.002895249 0.001076748 0.000189603 14 1 0.010845940 -0.004212402 -0.006990539 15 1 -0.003318204 0.003792104 0.004099746 16 1 -0.002955775 0.000893738 0.000205975 ------------------------------------------------------------------- Cartesian Forces: Max 0.037738457 RMS 0.009486159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017052603 RMS 0.006894591 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 --- 0.04285 0.01450 0.01747 0.01963 0.02527 Eigenvalues --- 0.03622 0.00621 0.04525 0.05741 0.05755 Eigenvalues --- 0.05824 0.06016 0.06627 0.07586 0.07587 Eigenvalues --- 0.07729 0.07757 0.07831 0.07947 0.08404 Eigenvalues --- 0.08872 0.09607 0.13116 0.15378 0.15418 Eigenvalues --- 0.15695 0.17667 0.32752 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34496 0.34596 0.38527 0.40400 0.40598 Eigenvalues --- 0.42630 0.591791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00011 0.00000 0.00000 -0.00011 0.00000 R6 R7 R8 R9 R10 1 0.47416 0.00000 0.00000 -0.00011 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00011 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47416 -0.00086 -0.03483 -0.02984 0.00000 A5 A6 A7 A8 A9 1 0.01003 -0.01003 -0.09087 0.00086 0.03483 A10 A11 A12 A13 A14 1 -0.10295 0.03171 0.02984 -0.09087 0.03171 A15 A16 A17 A18 A19 1 -0.10295 0.03483 0.00086 0.02984 0.00000 A20 A21 A22 A23 A24 1 -0.01003 0.01003 -0.00086 -0.03483 -0.02984 A25 A26 A27 A28 A29 1 0.09087 0.10295 -0.03171 0.09087 0.10295 A30 D1 D2 D3 D4 1 -0.03171 0.22879 0.23028 0.04035 0.04184 D5 D6 D7 D8 D9 1 0.05106 0.22879 0.04035 0.05255 0.23028 D10 D11 D12 D13 D14 1 0.04184 0.00000 0.01970 0.03009 -0.03009 D15 D16 D17 D18 D19 1 -0.01039 0.00000 -0.01970 0.00000 0.01039 D20 D21 D22 D23 D24 1 -0.05106 -0.05255 -0.04035 -0.04184 -0.22879 D25 D26 D27 D28 D29 1 -0.23028 -0.22879 -0.04035 -0.23028 -0.04184 D30 D31 D32 D33 D34 1 0.05106 0.05255 0.00000 0.03009 0.01970 D35 D36 D37 D38 D39 1 -0.03009 0.00000 -0.01039 -0.01970 0.01039 D40 D41 D42 1 0.00000 -0.05106 -0.05255 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9423 Tangent TS vect // Eig F Eigenval 1 R1 0.05424 0.00011 0.00000 0.04285 2 R2 0.00410 0.00000 -0.02723 0.01450 3 R3 0.00302 0.00000 0.00000 0.01747 4 R4 -0.05424 -0.00011 0.00000 0.01963 5 R5 0.00000 0.00000 0.01460 0.02527 6 R6 0.57671 0.47416 0.00000 0.03622 7 R7 -0.00410 0.00000 0.00000 0.00621 8 R8 -0.00302 0.00000 0.00000 0.04525 9 R9 -0.05424 -0.00011 0.00000 0.05741 10 R10 -0.00302 0.00000 0.00000 0.05755 11 R11 -0.00410 0.00000 -0.01403 0.05824 12 R12 0.05424 0.00011 0.00000 0.06016 13 R13 0.00000 0.00000 0.00000 0.06627 14 R14 0.00410 0.00000 0.00000 0.07586 15 R15 0.00302 0.00000 -0.00781 0.07587 16 R16 -0.57671 -0.47416 0.00000 0.07729 17 A1 -0.02697 -0.00086 0.00000 0.07757 18 A2 -0.01375 -0.03483 -0.00358 0.07831 19 A3 -0.02067 -0.02984 0.00000 0.07947 20 A4 0.00000 0.00000 0.00000 0.08404 21 A5 -0.00960 0.01003 0.00725 0.08872 22 A6 0.00960 -0.01003 0.00000 0.09607 23 A7 -0.11007 -0.09087 0.00000 0.13116 24 A8 0.02697 0.00086 0.00000 0.15378 25 A9 0.01375 0.03483 0.00000 0.15418 26 A10 -0.03779 -0.10295 -0.01654 0.15695 27 A11 -0.00344 0.03171 0.00000 0.17667 28 A12 0.02067 0.02984 0.00615 0.32752 29 A13 -0.11007 -0.09087 0.00000 0.34436 30 A14 -0.00344 0.03171 0.00000 0.34436 31 A15 -0.03779 -0.10295 0.00000 0.34436 32 A16 0.01375 0.03483 -0.00094 0.34439 33 A17 0.02697 0.00086 0.00000 0.34443 34 A18 0.02067 0.02984 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00960 -0.01003 -0.00729 0.34496 37 A21 -0.00960 0.01003 0.00000 0.34596 38 A22 -0.02697 -0.00086 0.00000 0.38527 39 A23 -0.01375 -0.03483 0.00000 0.40400 40 A24 -0.02067 -0.02984 -0.00142 0.40598 41 A25 0.11007 0.09087 0.00000 0.42630 42 A26 0.03779 0.10295 0.05038 0.59179 43 A27 0.00344 -0.03171 0.000001000.00000 44 A28 0.11007 0.09087 0.000001000.00000 45 A29 0.03779 0.10295 0.000001000.00000 46 A30 0.00344 -0.03171 0.000001000.00000 47 D1 0.17103 0.22879 0.000001000.00000 48 D2 0.16961 0.23028 0.000001000.00000 49 D3 -0.00358 0.04035 0.000001000.00000 50 D4 -0.00500 0.04184 0.000001000.00000 51 D5 0.06185 0.05106 0.000001000.00000 52 D6 0.17103 0.22879 0.000001000.00000 53 D7 -0.00358 0.04035 0.000001000.00000 54 D8 0.06043 0.05255 0.000001000.00000 55 D9 0.16961 0.23028 0.000001000.00000 56 D10 -0.00500 0.04184 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01067 0.01970 0.000001000.00000 59 D13 -0.00079 0.03009 0.000001000.00000 60 D14 0.00079 -0.03009 0.000001000.00000 61 D15 -0.00988 -0.01039 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01067 -0.01970 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00988 0.01039 0.000001000.00000 66 D20 -0.06185 -0.05106 0.000001000.00000 67 D21 -0.06043 -0.05255 0.000001000.00000 68 D22 0.00358 -0.04035 0.000001000.00000 69 D23 0.00500 -0.04184 0.000001000.00000 70 D24 -0.17103 -0.22879 0.000001000.00000 71 D25 -0.16961 -0.23028 0.000001000.00000 72 D26 -0.17103 -0.22879 0.000001000.00000 73 D27 0.00358 -0.04035 0.000001000.00000 74 D28 -0.16961 -0.23028 0.000001000.00000 75 D29 0.00500 -0.04184 0.000001000.00000 76 D30 0.06185 0.05106 0.000001000.00000 77 D31 0.06043 0.05255 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00079 0.03009 0.000001000.00000 80 D34 -0.01067 0.01970 0.000001000.00000 81 D35 0.00079 -0.03009 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.00988 -0.01039 0.000001000.00000 84 D38 0.01067 -0.01970 0.000001000.00000 85 D39 0.00988 0.01039 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06185 -0.05106 0.000001000.00000 88 D42 -0.06043 -0.05255 0.000001000.00000 RFO step: Lambda0=4.285298001D-02 Lambda=-2.97896243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.04457125 RMS(Int)= 0.00104544 Iteration 2 RMS(Cart)= 0.00153495 RMS(Int)= 0.00024796 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60966 -0.01149 0.00000 -0.00219 -0.00219 2.60747 R2 2.03357 -0.00277 0.00000 -0.00275 -0.00275 2.03082 R3 2.03589 -0.00247 0.00000 -0.00259 -0.00259 2.03329 R4 2.60966 -0.01149 0.00000 -0.00219 -0.00219 2.60747 R5 2.04014 -0.00601 0.00000 -0.00122 -0.00122 2.03892 R6 4.51985 0.00798 0.00000 -0.10514 -0.10513 4.41472 R7 2.03357 -0.00277 0.00000 -0.00275 -0.00275 2.03082 R8 2.03589 -0.00247 0.00000 -0.00259 -0.00259 2.03329 R9 2.60966 -0.01149 0.00000 -0.00219 -0.00219 2.60747 R10 2.03589 -0.00247 0.00000 -0.00259 -0.00259 2.03329 R11 2.03357 -0.00277 0.00000 -0.00275 -0.00275 2.03082 R12 2.60966 -0.01149 0.00000 -0.00219 -0.00219 2.60747 R13 2.04014 -0.00601 0.00000 -0.00122 -0.00122 2.03892 R14 2.03357 -0.00277 0.00000 -0.00275 -0.00275 2.03082 R15 2.03589 -0.00247 0.00000 -0.00259 -0.00259 2.03329 R16 4.51985 0.00798 0.00000 -0.10513 -0.10513 4.41472 A1 2.11576 -0.00113 0.00000 -0.00020 -0.00031 2.11545 A2 2.07998 -0.00032 0.00000 -0.00011 0.00046 2.08045 A3 2.01602 0.00185 0.00000 0.00419 0.00369 2.01970 A4 2.11703 0.00840 0.00000 -0.00558 -0.00584 2.11120 A5 2.06789 -0.00499 0.00000 -0.00216 -0.00244 2.06545 A6 2.06789 -0.00499 0.00000 -0.00216 -0.00244 2.06545 A7 1.59252 0.00936 0.00000 0.04275 0.04285 1.63537 A8 2.11576 -0.00113 0.00000 -0.00020 -0.00031 2.11545 A9 2.07998 -0.00032 0.00000 -0.00011 0.00046 2.08045 A10 1.72792 0.00169 0.00000 -0.00766 -0.00787 1.72005 A11 1.74935 -0.01259 0.00000 -0.04667 -0.04677 1.70257 A12 2.01602 0.00185 0.00000 0.00419 0.00369 2.01970 A13 1.59252 0.00936 0.00000 0.04275 0.04285 1.63537 A14 1.74935 -0.01259 0.00000 -0.04667 -0.04677 1.70257 A15 1.72792 0.00169 0.00000 -0.00766 -0.00787 1.72005 A16 2.07998 -0.00032 0.00000 -0.00011 0.00046 2.08045 A17 2.11576 -0.00113 0.00000 -0.00020 -0.00031 2.11545 A18 2.01602 0.00185 0.00000 0.00419 0.00369 2.01970 A19 2.11703 0.00840 0.00000 -0.00558 -0.00584 2.11120 A20 2.06789 -0.00499 0.00000 -0.00216 -0.00244 2.06545 A21 2.06789 -0.00499 0.00000 -0.00216 -0.00244 2.06545 A22 2.11576 -0.00113 0.00000 -0.00020 -0.00031 2.11545 A23 2.07998 -0.00032 0.00000 -0.00011 0.00046 2.08045 A24 2.01602 0.00185 0.00000 0.00419 0.00369 2.01970 A25 1.59252 0.00936 0.00000 0.04275 0.04285 1.63537 A26 1.72792 0.00169 0.00000 -0.00766 -0.00787 1.72005 A27 1.74935 -0.01259 0.00000 -0.04667 -0.04677 1.70257 A28 1.59252 0.00936 0.00000 0.04275 0.04285 1.63537 A29 1.72792 0.00169 0.00000 -0.00766 -0.00787 1.72005 A30 1.74935 -0.01259 0.00000 -0.04667 -0.04677 1.70257 D1 -2.98276 -0.00939 0.00000 -0.05830 -0.05824 -3.04100 D2 0.42511 -0.00181 0.00000 -0.01549 -0.01548 0.40963 D3 -0.25593 -0.00786 0.00000 -0.04660 -0.04661 -0.30254 D4 -3.13125 -0.00029 0.00000 -0.00379 -0.00384 -3.13509 D5 -1.53215 0.01705 0.00000 0.07586 0.07581 -1.45634 D6 2.98276 0.00939 0.00000 0.05830 0.05824 3.04100 D7 0.25593 0.00786 0.00000 0.04660 0.04661 0.30254 D8 1.34316 0.00947 0.00000 0.03304 0.03304 1.37621 D9 -0.42511 0.00181 0.00000 0.01548 0.01548 -0.40963 D10 3.13125 0.00029 0.00000 0.00379 0.00384 3.13509 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09368 0.00011 0.00000 0.00330 0.00272 2.09640 D13 -2.12753 -0.00093 0.00000 -0.00740 -0.00749 -2.13503 D14 2.12753 0.00093 0.00000 0.00740 0.00749 2.13503 D15 -2.06197 0.00104 0.00000 0.01070 0.01022 -2.05176 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09368 -0.00011 0.00000 -0.00330 -0.00272 -2.09640 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06197 -0.00104 0.00000 -0.01070 -0.01022 2.05176 D20 1.53215 -0.01705 0.00000 -0.07586 -0.07581 1.45634 D21 -1.34316 -0.00947 0.00000 -0.03304 -0.03304 -1.37621 D22 -0.25593 -0.00786 0.00000 -0.04660 -0.04661 -0.30254 D23 -3.13125 -0.00029 0.00000 -0.00379 -0.00384 -3.13509 D24 -2.98276 -0.00939 0.00000 -0.05830 -0.05824 -3.04100 D25 0.42511 -0.00181 0.00000 -0.01548 -0.01548 0.40963 D26 2.98276 0.00939 0.00000 0.05830 0.05824 3.04100 D27 0.25593 0.00786 0.00000 0.04660 0.04661 0.30254 D28 -0.42511 0.00181 0.00000 0.01549 0.01548 -0.40963 D29 3.13125 0.00029 0.00000 0.00379 0.00384 3.13509 D30 1.53215 -0.01705 0.00000 -0.07586 -0.07581 1.45634 D31 -1.34316 -0.00947 0.00000 -0.03304 -0.03304 -1.37621 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.12753 0.00093 0.00000 0.00740 0.00749 2.13503 D34 -2.09368 -0.00011 0.00000 -0.00330 -0.00272 -2.09640 D35 -2.12753 -0.00093 0.00000 -0.00740 -0.00749 -2.13503 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.06197 -0.00104 0.00000 -0.01070 -0.01022 2.05176 D38 2.09368 0.00011 0.00000 0.00330 0.00272 2.09640 D39 -2.06197 0.00104 0.00000 0.01070 0.01022 -2.05176 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.53215 0.01705 0.00000 0.07586 0.07581 -1.45634 D42 1.34316 0.00947 0.00000 0.03304 0.03304 1.37621 Item Value Threshold Converged? Maximum Force 0.017053 0.000450 NO RMS Force 0.006895 0.000300 NO Maximum Displacement 0.126034 0.001800 NO RMS Displacement 0.044578 0.001200 NO Predicted change in Energy=-1.130574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199989 -2.017096 -0.174265 2 6 0 -1.244985 -0.789139 -0.801949 3 6 0 -0.448647 0.254685 -0.377488 4 6 0 -1.928225 0.895259 1.313135 5 6 0 -2.837343 -0.099738 1.017541 6 6 0 -2.679567 -1.376522 1.516359 7 1 0 -3.430717 -2.130091 1.365325 8 1 0 -2.018908 -1.536312 2.350452 9 1 0 -3.498483 0.043732 0.177038 10 1 0 -1.258150 0.763939 2.144681 11 1 0 -2.094223 1.910975 1.003828 12 1 0 -0.412227 1.182765 -0.918085 13 1 0 0.400508 0.045833 0.249435 14 1 0 -2.096363 -0.563307 -1.425079 15 1 0 -1.748721 -2.858301 -0.556589 16 1 0 -0.360250 -2.254418 0.455206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379815 0.000000 3 C 2.401417 1.379815 0.000000 4 C 3.350298 2.788834 2.336171 0.000000 5 C 2.788834 2.514244 2.788834 1.379815 0.000000 6 C 2.336171 2.788834 3.350298 2.401417 1.379815 7 H 2.712794 3.357477 4.197297 3.378306 2.143684 8 H 2.697402 3.330894 3.621471 2.645144 2.123731 9 H 3.107009 2.594291 3.107009 2.116961 1.078951 10 H 3.621471 3.330894 2.697402 1.075972 2.123731 11 H 4.197297 3.357477 2.712794 1.074665 2.143684 12 H 3.378306 2.143684 1.074665 2.712794 3.357477 13 H 2.645144 2.123731 1.075972 2.697402 3.330894 14 H 2.116961 1.078951 2.116961 3.107009 2.594291 15 H 1.074665 2.143684 3.378306 4.197297 3.357477 16 H 1.075972 2.123731 2.645144 3.621471 3.330894 6 7 8 9 10 6 C 0.000000 7 H 1.074665 0.000000 8 H 1.075972 1.821059 0.000000 9 H 2.116961 2.478331 3.067477 0.000000 10 H 2.645144 3.701737 2.431512 3.067477 0.000000 11 H 3.378306 4.271664 3.701737 2.478331 1.821059 12 H 4.197297 5.029937 4.545123 3.467228 3.204924 13 H 3.621471 4.545123 3.573657 3.899664 2.618927 14 H 3.107009 3.467228 3.899664 2.213870 3.899664 15 H 2.712794 2.655777 3.204924 3.467228 4.545123 16 H 2.697402 3.204924 2.618927 3.899664 3.573657 11 12 13 14 15 11 H 0.000000 12 H 2.655777 0.000000 13 H 3.204924 1.821059 0.000000 14 H 3.467228 2.478331 3.067477 0.000000 15 H 5.029937 4.271664 3.701737 2.478331 0.000000 16 H 4.545123 3.701737 2.431512 3.067477 1.821059 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 -1.200709 1.168085 -0.202742 2 6 0 0.000000 1.257122 0.471247 3 6 0 1.200709 1.168085 -0.202742 4 6 0 1.200709 -1.168085 -0.202742 5 6 0 0.000000 -1.257122 0.471247 6 6 0 -1.200709 -1.168085 -0.202742 7 1 0 -2.135832 -1.327888 0.302145 8 1 0 -1.215756 -1.309463 -1.269279 9 1 0 0.000000 -1.106935 1.539694 10 1 0 1.215756 -1.309463 -1.269279 11 1 0 2.135832 -1.327888 0.302145 12 1 0 2.135832 1.327888 0.302145 13 1 0 1.215756 1.309463 -1.269279 14 1 0 0.000000 1.106935 1.539694 15 1 0 -2.135832 1.327888 0.302145 16 1 0 -1.215756 1.309463 -1.269279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4927962 3.6398030 2.3675417 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4881002422 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.580248071 A.U. after 10 cycles Convg = 0.6685D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009972658 0.007327876 0.000430224 2 6 0.027892106 -0.009836644 -0.006840680 3 6 -0.012335295 0.000184132 0.001069273 4 6 -0.001395496 -0.004552187 -0.011430965 5 6 -0.004170653 0.004044729 0.029795468 6 6 0.000967142 0.002591557 -0.012070014 7 1 0.002654053 0.000399244 -0.003221892 8 1 -0.000587008 -0.000313877 -0.001484689 9 1 -0.004738727 0.002433069 0.009678957 10 1 -0.000364899 0.000357697 -0.001544766 11 1 0.001727485 -0.002402357 -0.002971273 12 1 -0.003216362 -0.000261949 0.002677757 13 1 -0.001363949 0.000790230 -0.000403213 14 1 0.008780110 -0.003419828 -0.005768189 15 1 -0.002289793 0.002539652 0.002427138 16 1 -0.001586057 0.000118655 -0.000343137 ------------------------------------------------------------------- Cartesian Forces: Max 0.029795468 RMS 0.007612265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013347580 RMS 0.005205032 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04248 0.01616 0.01694 0.01980 0.02633 Eigenvalues --- 0.03735 0.00613 0.04731 0.05677 0.05776 Eigenvalues --- 0.06065 0.06141 0.06769 0.07418 0.07457 Eigenvalues --- 0.07753 0.07768 0.07867 0.07878 0.08602 Eigenvalues --- 0.09088 0.09288 0.13623 0.15195 0.15225 Eigenvalues --- 0.15541 0.17919 0.32690 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34497 0.34596 0.38507 0.40377 0.40582 Eigenvalues --- 0.42598 0.586201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00030 0.00000 0.00000 -0.00030 0.00000 R6 R7 R8 R9 R10 1 0.46116 0.00000 0.00000 -0.00030 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00030 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.46116 0.00936 -0.03896 -0.03290 0.00000 A5 A6 A7 A8 A9 1 0.01175 -0.01175 -0.08861 -0.00936 0.03896 A10 A11 A12 A13 A14 1 -0.10416 0.03503 0.03290 -0.08861 0.03503 A15 A16 A17 A18 A19 1 -0.10416 0.03896 -0.00936 0.03290 0.00000 A20 A21 A22 A23 A24 1 -0.01175 0.01175 0.00936 -0.03896 -0.03290 A25 A26 A27 A28 A29 1 0.08861 0.10416 -0.03503 0.08861 0.10416 A30 D1 D2 D3 D4 1 -0.03503 0.23141 0.23344 0.04563 0.04765 D5 D6 D7 D8 D9 1 0.04984 0.23141 0.04563 0.05187 0.23344 D10 D11 D12 D13 D14 1 0.04765 0.00000 0.02815 0.04688 -0.04688 D15 D16 D17 D18 D19 1 -0.01873 0.00000 -0.02815 0.00000 0.01873 D20 D21 D22 D23 D24 1 -0.04984 -0.05187 -0.04563 -0.04765 -0.23141 D25 D26 D27 D28 D29 1 -0.23344 -0.23141 -0.04563 -0.23344 -0.04765 D30 D31 D32 D33 D34 1 0.04984 0.05187 0.00000 0.04688 0.02815 D35 D36 D37 D38 D39 1 -0.04688 0.00000 -0.01873 -0.02815 0.01873 D40 D41 D42 1 0.00000 -0.04984 -0.05187 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9289 Tangent TS vect // Eig F Eigenval 1 R1 0.05421 0.00030 0.00000 0.04248 2 R2 0.00410 0.00000 -0.02230 0.01616 3 R3 0.00302 0.00000 0.00000 0.01694 4 R4 -0.05421 -0.00030 0.00000 0.01980 5 R5 0.00000 0.00000 0.01423 0.02633 6 R6 0.57738 0.46116 0.00000 0.03735 7 R7 -0.00410 0.00000 0.00000 0.00613 8 R8 -0.00302 0.00000 0.00000 0.04731 9 R9 -0.05421 -0.00030 0.00000 0.05677 10 R10 -0.00302 0.00000 0.00000 0.05776 11 R11 -0.00410 0.00000 -0.01149 0.06065 12 R12 0.05421 0.00030 0.00000 0.06141 13 R13 0.00000 0.00000 0.00000 0.06769 14 R14 0.00410 0.00000 -0.00748 0.07418 15 R15 0.00302 0.00000 0.00000 0.07457 16 R16 -0.57738 -0.46116 0.00000 0.07753 17 A1 -0.02850 0.00936 0.00000 0.07768 18 A2 -0.01189 -0.03896 0.00000 0.07867 19 A3 -0.01938 -0.03290 0.00004 0.07878 20 A4 0.00000 0.00000 0.00000 0.08602 21 A5 -0.00940 0.01175 0.00568 0.09088 22 A6 0.00940 -0.01175 0.00000 0.09288 23 A7 -0.10960 -0.08861 0.00000 0.13623 24 A8 0.02850 -0.00936 0.00000 0.15195 25 A9 0.01189 0.03896 0.00000 0.15225 26 A10 -0.03821 -0.10416 -0.01146 0.15541 27 A11 -0.00328 0.03503 0.00000 0.17919 28 A12 0.01938 0.03290 0.00494 0.32690 29 A13 -0.10960 -0.08861 0.00000 0.34436 30 A14 -0.00328 0.03503 0.00000 0.34436 31 A15 -0.03821 -0.10416 0.00000 0.34436 32 A16 0.01189 0.03896 -0.00042 0.34439 33 A17 0.02850 -0.00936 0.00000 0.34443 34 A18 0.01938 0.03290 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00940 -0.01175 -0.00449 0.34497 37 A21 -0.00940 0.01175 0.00000 0.34596 38 A22 -0.02850 0.00936 0.00000 0.38507 39 A23 -0.01189 -0.03896 0.00000 0.40377 40 A24 -0.01938 -0.03290 0.00002 0.40582 41 A25 0.10960 0.08861 0.00000 0.42598 42 A26 0.03821 0.10416 0.03589 0.58620 43 A27 0.00328 -0.03503 0.000001000.00000 44 A28 0.10960 0.08861 0.000001000.00000 45 A29 0.03821 0.10416 0.000001000.00000 46 A30 0.00328 -0.03503 0.000001000.00000 47 D1 0.17081 0.23141 0.000001000.00000 48 D2 0.16919 0.23344 0.000001000.00000 49 D3 -0.00381 0.04563 0.000001000.00000 50 D4 -0.00542 0.04765 0.000001000.00000 51 D5 0.06165 0.04984 0.000001000.00000 52 D6 0.17081 0.23141 0.000001000.00000 53 D7 -0.00381 0.04563 0.000001000.00000 54 D8 0.06003 0.05187 0.000001000.00000 55 D9 0.16919 0.23344 0.000001000.00000 56 D10 -0.00542 0.04765 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00928 0.02815 0.000001000.00000 59 D13 0.00132 0.04688 0.000001000.00000 60 D14 -0.00132 -0.04688 0.000001000.00000 61 D15 -0.01060 -0.01873 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00928 -0.02815 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01060 0.01873 0.000001000.00000 66 D20 -0.06165 -0.04984 0.000001000.00000 67 D21 -0.06003 -0.05187 0.000001000.00000 68 D22 0.00381 -0.04563 0.000001000.00000 69 D23 0.00542 -0.04765 0.000001000.00000 70 D24 -0.17081 -0.23141 0.000001000.00000 71 D25 -0.16919 -0.23344 0.000001000.00000 72 D26 -0.17081 -0.23141 0.000001000.00000 73 D27 0.00381 -0.04563 0.000001000.00000 74 D28 -0.16919 -0.23344 0.000001000.00000 75 D29 0.00542 -0.04765 0.000001000.00000 76 D30 0.06165 0.04984 0.000001000.00000 77 D31 0.06003 0.05187 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00132 0.04688 0.000001000.00000 80 D34 -0.00928 0.02815 0.000001000.00000 81 D35 -0.00132 -0.04688 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01060 -0.01873 0.000001000.00000 84 D38 0.00928 -0.02815 0.000001000.00000 85 D39 0.01060 0.01873 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06165 -0.04984 0.000001000.00000 88 D42 -0.06003 -0.05187 0.000001000.00000 RFO step: Lambda0=4.248121671D-02 Lambda=-2.24568955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.04334183 RMS(Int)= 0.00102318 Iteration 2 RMS(Cart)= 0.00155534 RMS(Int)= 0.00020314 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00020314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60747 -0.00789 0.00000 -0.00159 -0.00159 2.60588 R2 2.03082 -0.00168 0.00000 -0.00179 -0.00179 2.02903 R3 2.03329 -0.00146 0.00000 -0.00152 -0.00152 2.03177 R4 2.60747 -0.00789 0.00000 -0.00159 -0.00159 2.60588 R5 2.03892 -0.00431 0.00000 -0.00053 -0.00053 2.03839 R6 4.41472 0.00466 0.00000 -0.10779 -0.10778 4.30695 R7 2.03082 -0.00168 0.00000 -0.00179 -0.00179 2.02903 R8 2.03329 -0.00146 0.00000 -0.00152 -0.00152 2.03177 R9 2.60747 -0.00789 0.00000 -0.00159 -0.00159 2.60588 R10 2.03329 -0.00146 0.00000 -0.00152 -0.00152 2.03177 R11 2.03082 -0.00168 0.00000 -0.00179 -0.00179 2.02903 R12 2.60747 -0.00789 0.00000 -0.00159 -0.00159 2.60588 R13 2.03892 -0.00431 0.00000 -0.00053 -0.00053 2.03839 R14 2.03082 -0.00168 0.00000 -0.00179 -0.00179 2.02903 R15 2.03329 -0.00146 0.00000 -0.00152 -0.00152 2.03177 R16 4.41472 0.00466 0.00000 -0.10778 -0.10778 4.30695 A1 2.11545 -0.00102 0.00000 -0.00217 -0.00243 2.11302 A2 2.08045 -0.00003 0.00000 -0.00016 0.00037 2.08081 A3 2.01970 0.00108 0.00000 0.00140 0.00115 2.02085 A4 2.11120 0.00638 0.00000 -0.00475 -0.00497 2.10622 A5 2.06545 -0.00387 0.00000 -0.00249 -0.00268 2.06277 A6 2.06545 -0.00387 0.00000 -0.00249 -0.00268 2.06277 A7 1.63537 0.00700 0.00000 0.04283 0.04272 1.67809 A8 2.11545 -0.00102 0.00000 -0.00217 -0.00243 2.11302 A9 2.08045 -0.00003 0.00000 -0.00016 0.00037 2.08081 A10 1.72005 0.00188 0.00000 -0.00043 -0.00050 1.71955 A11 1.70257 -0.00938 0.00000 -0.04209 -0.04209 1.66049 A12 2.01970 0.00108 0.00000 0.00140 0.00115 2.02085 A13 1.63537 0.00700 0.00000 0.04283 0.04272 1.67809 A14 1.70257 -0.00938 0.00000 -0.04209 -0.04209 1.66049 A15 1.72005 0.00188 0.00000 -0.00043 -0.00050 1.71955 A16 2.08045 -0.00003 0.00000 -0.00016 0.00037 2.08081 A17 2.11545 -0.00102 0.00000 -0.00217 -0.00243 2.11302 A18 2.01970 0.00108 0.00000 0.00140 0.00115 2.02085 A19 2.11120 0.00638 0.00000 -0.00475 -0.00497 2.10622 A20 2.06545 -0.00387 0.00000 -0.00249 -0.00268 2.06277 A21 2.06545 -0.00387 0.00000 -0.00249 -0.00268 2.06277 A22 2.11545 -0.00102 0.00000 -0.00217 -0.00243 2.11302 A23 2.08045 -0.00003 0.00000 -0.00016 0.00037 2.08081 A24 2.01970 0.00108 0.00000 0.00140 0.00115 2.02085 A25 1.63537 0.00700 0.00000 0.04282 0.04272 1.67809 A26 1.72005 0.00188 0.00000 -0.00043 -0.00050 1.71955 A27 1.70257 -0.00938 0.00000 -0.04209 -0.04209 1.66049 A28 1.63537 0.00700 0.00000 0.04282 0.04272 1.67809 A29 1.72005 0.00188 0.00000 -0.00043 -0.00050 1.71955 A30 1.70257 -0.00938 0.00000 -0.04209 -0.04209 1.66049 D1 -3.04100 -0.00688 0.00000 -0.04960 -0.04962 -3.09062 D2 0.40963 -0.00120 0.00000 -0.01359 -0.01360 0.39603 D3 -0.30254 -0.00655 0.00000 -0.05192 -0.05194 -0.35448 D4 -3.13509 -0.00087 0.00000 -0.01591 -0.01592 3.13217 D5 -1.45634 0.01335 0.00000 0.07581 0.07582 -1.38053 D6 3.04100 0.00688 0.00000 0.04960 0.04962 3.09062 D7 0.30254 0.00655 0.00000 0.05192 0.05194 0.35448 D8 1.37621 0.00767 0.00000 0.03980 0.03980 1.41601 D9 -0.40963 0.00120 0.00000 0.01358 0.01360 -0.39603 D10 3.13509 0.00087 0.00000 0.01591 0.01592 -3.13217 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09640 -0.00012 0.00000 0.00162 0.00110 2.09750 D13 -2.13503 -0.00080 0.00000 -0.00708 -0.00735 -2.14238 D14 2.13503 0.00080 0.00000 0.00708 0.00735 2.14238 D15 -2.05176 0.00069 0.00000 0.00870 0.00844 -2.04331 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09640 0.00012 0.00000 -0.00162 -0.00110 -2.09750 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05176 -0.00069 0.00000 -0.00870 -0.00844 2.04331 D20 1.45634 -0.01335 0.00000 -0.07581 -0.07582 1.38053 D21 -1.37621 -0.00767 0.00000 -0.03980 -0.03980 -1.41601 D22 -0.30254 -0.00655 0.00000 -0.05192 -0.05194 -0.35448 D23 -3.13509 -0.00087 0.00000 -0.01591 -0.01592 3.13217 D24 -3.04100 -0.00688 0.00000 -0.04960 -0.04962 -3.09062 D25 0.40963 -0.00120 0.00000 -0.01358 -0.01360 0.39603 D26 3.04100 0.00688 0.00000 0.04960 0.04962 3.09062 D27 0.30254 0.00655 0.00000 0.05192 0.05194 0.35448 D28 -0.40963 0.00120 0.00000 0.01359 0.01360 -0.39603 D29 3.13509 0.00087 0.00000 0.01591 0.01592 -3.13217 D30 1.45634 -0.01335 0.00000 -0.07582 -0.07582 1.38053 D31 -1.37621 -0.00767 0.00000 -0.03980 -0.03980 -1.41601 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.13503 0.00080 0.00000 0.00708 0.00735 2.14238 D34 -2.09640 0.00012 0.00000 -0.00162 -0.00110 -2.09750 D35 -2.13503 -0.00080 0.00000 -0.00708 -0.00735 -2.14238 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.05176 -0.00069 0.00000 -0.00870 -0.00844 2.04331 D38 2.09640 -0.00012 0.00000 0.00162 0.00110 2.09750 D39 -2.05176 0.00069 0.00000 0.00870 0.00844 -2.04331 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.45634 0.01335 0.00000 0.07582 0.07582 -1.38053 D42 1.37621 0.00767 0.00000 0.03980 0.03980 1.41601 Item Value Threshold Converged? Maximum Force 0.013348 0.000450 NO RMS Force 0.005205 0.000300 NO Maximum Displacement 0.124033 0.001800 NO RMS Displacement 0.043295 0.001200 NO Predicted change in Energy=-8.784052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219441 -2.006458 -0.155915 2 6 0 -1.222580 -0.798210 -0.820517 3 6 0 -0.469617 0.260735 -0.358728 4 6 0 -1.913074 0.885671 1.290622 5 6 0 -2.853084 -0.092294 1.042559 6 6 0 -2.662899 -1.381522 1.493436 7 1 0 -3.411440 -2.136728 1.344376 8 1 0 -1.972529 -1.559662 2.298196 9 1 0 -3.556105 0.068457 0.240405 10 1 0 -1.209796 0.746561 2.091891 11 1 0 -2.075901 1.901451 0.983137 12 1 0 -0.430877 1.189248 -0.896530 13 1 0 0.355644 0.068813 0.303158 14 1 0 -2.041085 -0.587461 -1.490715 15 1 0 -1.766417 -2.848930 -0.535291 16 1 0 -0.407089 -2.237410 0.509463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378974 0.000000 3 C 2.396567 1.378974 0.000000 4 C 3.307266 2.787319 2.279139 0.000000 5 C 2.787319 2.574473 2.787319 1.378974 0.000000 6 C 2.279139 2.787319 3.307266 2.396567 1.378974 7 H 2.659455 3.357007 4.159653 3.373853 2.140692 8 H 2.605653 3.296756 3.554129 2.645447 2.122538 9 H 3.149974 2.705921 3.149974 2.114318 1.078671 10 H 3.554129 3.296756 2.605653 1.075167 2.122538 11 H 4.159653 3.357007 2.659455 1.073717 2.140692 12 H 3.373853 2.140692 1.073717 2.659455 3.357007 13 H 2.645447 2.122538 1.075167 2.605653 3.296756 14 H 2.114318 1.078671 2.114318 3.149974 2.705921 15 H 1.073717 2.140692 3.373853 4.159653 3.357007 16 H 1.075167 2.122538 2.645447 3.554129 3.296756 6 7 8 9 10 6 C 0.000000 7 H 1.073717 0.000000 8 H 1.075167 1.820232 0.000000 9 H 2.114318 2.470328 3.064798 0.000000 10 H 2.645447 3.703966 2.437824 3.064798 0.000000 11 H 3.373853 4.268612 3.703966 2.470328 1.820232 12 H 4.159653 4.996752 4.487702 3.509393 3.119831 13 H 3.554129 4.487702 3.471670 3.912252 2.471742 14 H 3.149974 3.509393 3.912252 2.392130 3.912252 15 H 2.659455 2.597399 3.119831 3.509393 4.487702 16 H 2.605653 3.119831 2.471742 3.912252 3.471670 11 12 13 14 15 11 H 0.000000 12 H 2.597399 0.000000 13 H 3.119831 1.820232 0.000000 14 H 3.509393 2.470328 3.064798 0.000000 15 H 4.996752 4.268612 3.703966 2.470328 0.000000 16 H 4.487702 3.703966 2.437824 3.064798 1.820232 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 -1.198284 1.139569 -0.200001 2 6 0 0.000000 1.287237 0.466241 3 6 0 1.198284 1.139569 -0.200001 4 6 0 1.198284 -1.139569 -0.200001 5 6 0 0.000000 -1.287237 0.466241 6 6 0 -1.198284 -1.139569 -0.200001 7 1 0 -2.134306 -1.298700 0.301405 8 1 0 -1.218912 -1.235871 -1.270648 9 1 0 0.000000 -1.196065 1.541052 10 1 0 1.218912 -1.235871 -1.270648 11 1 0 2.134306 -1.298700 0.301405 12 1 0 2.134306 1.298700 0.301405 13 1 0 1.218912 1.235871 -1.270648 14 1 0 0.000000 1.196065 1.541052 15 1 0 -2.134306 1.298700 0.301405 16 1 0 -1.218912 1.235871 -1.270648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5096186 3.6961106 2.3927027 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2715184294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.589032652 A.U. after 10 cycles Convg = 0.6276D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009708052 0.005420589 0.001144950 2 6 0.021040677 -0.007220769 -0.002929090 3 6 -0.010955591 0.001648491 0.001482386 4 6 -0.000235345 -0.002992773 -0.010766981 5 6 -0.001031570 0.002335273 0.022291513 6 6 0.001012194 0.000779325 -0.011104417 7 1 0.001350312 0.000264983 -0.001878416 8 1 -0.001182670 -0.000150403 -0.000207925 9 1 -0.003769522 0.001975918 0.008151854 10 1 -0.000873103 0.000785615 -0.000291657 11 1 0.000829614 -0.001309417 -0.001737577 12 1 -0.001883466 -0.000134806 0.001362493 13 1 -0.000167167 0.000479985 -0.001098287 14 1 0.007413191 -0.002865569 -0.004625947 15 1 -0.001362768 0.001439594 0.001221654 16 1 -0.000476735 -0.000456034 -0.001014554 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291513 RMS 0.005956959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010040210 RMS 0.003811981 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 --- 0.04204 0.01630 0.01648 0.01995 0.02693 Eigenvalues --- 0.03846 0.00605 0.04938 0.05600 0.05801 Eigenvalues --- 0.06226 0.06313 0.06804 0.07200 0.07247 Eigenvalues --- 0.07822 0.07886 0.07897 0.07956 0.08837 Eigenvalues --- 0.08983 0.09273 0.14173 0.15031 0.15047 Eigenvalues --- 0.15498 0.18195 0.32617 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34498 0.34596 0.38492 0.40369 0.40573 Eigenvalues --- 0.42537 0.582661000.000001000.000001000.00000 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 0.44187 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 -0.44187 0.02003 -0.04447 -0.03656 0.00000 A5 A6 A7 A8 A9 1 0.01325 -0.01325 -0.08526 -0.02003 0.04447 A10 A11 A12 A13 A14 1 -0.10572 0.04010 0.03656 -0.08526 0.04010 A15 A16 A17 A18 A19 1 -0.10572 0.04447 -0.02003 0.03656 0.00000 A20 A21 A22 A23 A24 1 -0.01325 0.01325 0.02003 -0.04447 -0.03656 A25 A26 A27 A28 A29 1 0.08526 0.10572 -0.04010 0.08526 0.10572 A30 D1 D2 D3 D4 1 -0.04010 0.23445 0.23700 0.05345 0.05600 D5 D6 D7 D8 D9 1 0.04768 0.23445 0.05345 0.05023 0.23700 D10 D11 D12 D13 D14 1 0.05600 0.00000 0.03822 0.06557 -0.06557 D15 D16 D17 D18 D19 1 -0.02735 0.00000 -0.03822 0.00000 0.02735 D20 D21 D22 D23 D24 1 -0.04768 -0.05023 -0.05345 -0.05600 -0.23445 D25 D26 D27 D28 D29 1 -0.23700 -0.23445 -0.05345 -0.23700 -0.05600 D30 D31 D32 D33 D34 1 0.04768 0.05023 0.00000 0.06557 0.03822 D35 D36 D37 D38 D39 1 -0.06557 0.00000 -0.02735 -0.03822 0.02735 D40 D41 D42 1 0.00000 -0.04768 -0.05023 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9079 Tangent TS vect // Eig F Eigenval 1 R1 0.05413 0.00043 0.00000 0.04204 2 R2 0.00410 0.00000 0.00000 0.01630 3 R3 0.00303 0.00000 -0.01762 0.01648 4 R4 -0.05413 -0.00043 0.00000 0.01995 5 R5 0.00000 0.00000 0.01127 0.02693 6 R6 0.57820 0.44187 0.00000 0.03846 7 R7 -0.00410 0.00000 0.00000 0.00605 8 R8 -0.00303 0.00000 0.00000 0.04938 9 R9 -0.05413 -0.00043 0.00000 0.05600 10 R10 -0.00303 0.00000 0.00000 0.05801 11 R11 -0.00410 0.00000 0.00000 0.06226 12 R12 0.05413 0.00043 -0.00780 0.06313 13 R13 0.00000 0.00000 0.00000 0.06804 14 R14 0.00410 0.00000 0.00000 0.07200 15 R15 0.00303 0.00000 -0.00665 0.07247 16 R16 -0.57820 -0.44187 0.00000 0.07822 17 A1 -0.03092 0.02003 0.00000 0.07886 18 A2 -0.01073 -0.04447 0.00000 0.07897 19 A3 -0.01858 -0.03656 0.00149 0.07956 20 A4 0.00000 0.00000 0.00000 0.08837 21 A5 -0.00905 0.01325 0.00000 0.08983 22 A6 0.00905 -0.01325 0.00384 0.09273 23 A7 -0.10935 -0.08526 0.00000 0.14173 24 A8 0.03092 -0.02003 0.00000 0.15031 25 A9 0.01073 0.04447 0.00000 0.15047 26 A10 -0.03880 -0.10572 -0.00752 0.15498 27 A11 -0.00298 0.04010 0.00000 0.18195 28 A12 0.01858 0.03656 0.00406 0.32617 29 A13 -0.10935 -0.08526 0.00000 0.34436 30 A14 -0.00298 0.04010 0.00000 0.34436 31 A15 -0.03880 -0.10572 0.00000 0.34436 32 A16 0.01073 0.04447 -0.00042 0.34439 33 A17 0.03092 -0.02003 0.00000 0.34443 34 A18 0.01858 0.03656 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00905 -0.01325 -0.00259 0.34498 37 A21 -0.00905 0.01325 0.00000 0.34596 38 A22 -0.03092 0.02003 0.00000 0.38492 39 A23 -0.01073 -0.04447 0.00000 0.40369 40 A24 -0.01858 -0.03656 0.00208 0.40573 41 A25 0.10935 0.08526 0.00000 0.42537 42 A26 0.03880 0.10572 0.02520 0.58266 43 A27 0.00298 -0.04010 0.000001000.00000 44 A28 0.10935 0.08526 0.000001000.00000 45 A29 0.03880 0.10572 0.000001000.00000 46 A30 0.00298 -0.04010 0.000001000.00000 47 D1 0.17027 0.23445 0.000001000.00000 48 D2 0.16852 0.23700 0.000001000.00000 49 D3 -0.00410 0.05345 0.000001000.00000 50 D4 -0.00585 0.05600 0.000001000.00000 51 D5 0.06115 0.04768 0.000001000.00000 52 D6 0.17027 0.23445 0.000001000.00000 53 D7 -0.00410 0.05345 0.000001000.00000 54 D8 0.05940 0.05023 0.000001000.00000 55 D9 0.16852 0.23700 0.000001000.00000 56 D10 -0.00585 0.05600 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00782 0.03822 0.000001000.00000 59 D13 0.00374 0.06557 0.000001000.00000 60 D14 -0.00374 -0.06557 0.000001000.00000 61 D15 -0.01155 -0.02735 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00782 -0.03822 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01155 0.02735 0.000001000.00000 66 D20 -0.06115 -0.04768 0.000001000.00000 67 D21 -0.05940 -0.05023 0.000001000.00000 68 D22 0.00410 -0.05345 0.000001000.00000 69 D23 0.00585 -0.05600 0.000001000.00000 70 D24 -0.17027 -0.23445 0.000001000.00000 71 D25 -0.16852 -0.23700 0.000001000.00000 72 D26 -0.17027 -0.23445 0.000001000.00000 73 D27 0.00410 -0.05345 0.000001000.00000 74 D28 -0.16852 -0.23700 0.000001000.00000 75 D29 0.00585 -0.05600 0.000001000.00000 76 D30 0.06115 0.04768 0.000001000.00000 77 D31 0.05940 0.05023 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00374 0.06557 0.000001000.00000 80 D34 -0.00782 0.03822 0.000001000.00000 81 D35 -0.00374 -0.06557 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01155 -0.02735 0.000001000.00000 84 D38 0.00782 -0.03822 0.000001000.00000 85 D39 0.01155 0.02735 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06115 -0.04768 0.000001000.00000 88 D42 -0.05940 -0.05023 0.000001000.00000 RFO step: Lambda0=4.203886349D-02 Lambda=-1.55777674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.04022718 RMS(Int)= 0.00096250 Iteration 2 RMS(Cart)= 0.00147811 RMS(Int)= 0.00019136 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00019136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60588 -0.00466 0.00000 0.00104 0.00104 2.60692 R2 2.02903 -0.00087 0.00000 -0.00074 -0.00074 2.02829 R3 2.03177 -0.00089 0.00000 -0.00109 -0.00109 2.03068 R4 2.60588 -0.00466 0.00000 0.00104 0.00104 2.60692 R5 2.03839 -0.00331 0.00000 -0.00069 -0.00069 2.03770 R6 4.30695 0.00308 0.00000 -0.10627 -0.10625 4.20070 R7 2.02903 -0.00087 0.00000 -0.00074 -0.00074 2.02829 R8 2.03177 -0.00089 0.00000 -0.00109 -0.00109 2.03068 R9 2.60588 -0.00466 0.00000 0.00104 0.00104 2.60692 R10 2.03177 -0.00089 0.00000 -0.00109 -0.00109 2.03068 R11 2.02903 -0.00087 0.00000 -0.00074 -0.00074 2.02829 R12 2.60588 -0.00466 0.00000 0.00104 0.00104 2.60692 R13 2.03839 -0.00331 0.00000 -0.00069 -0.00069 2.03770 R14 2.02903 -0.00087 0.00000 -0.00074 -0.00074 2.02829 R15 2.03177 -0.00089 0.00000 -0.00109 -0.00109 2.03068 R16 4.30695 0.00308 0.00000 -0.10625 -0.10625 4.20070 A1 2.11302 -0.00085 0.00000 -0.00297 -0.00339 2.10963 A2 2.08081 0.00001 0.00000 -0.00156 -0.00119 2.07963 A3 2.02085 0.00053 0.00000 -0.00189 -0.00197 2.01888 A4 2.10622 0.00516 0.00000 -0.00267 -0.00288 2.10334 A5 2.06277 -0.00309 0.00000 -0.00293 -0.00302 2.05975 A6 2.06277 -0.00309 0.00000 -0.00293 -0.00302 2.05975 A7 1.67809 0.00491 0.00000 0.04114 0.04081 1.71890 A8 2.11302 -0.00085 0.00000 -0.00297 -0.00339 2.10963 A9 2.08081 0.00001 0.00000 -0.00156 -0.00119 2.07963 A10 1.71955 0.00198 0.00000 0.00586 0.00590 1.72545 A11 1.66049 -0.00641 0.00000 -0.03268 -0.03258 1.62790 A12 2.02085 0.00053 0.00000 -0.00189 -0.00197 2.01888 A13 1.67809 0.00491 0.00000 0.04114 0.04081 1.71890 A14 1.66049 -0.00641 0.00000 -0.03268 -0.03258 1.62790 A15 1.71955 0.00198 0.00000 0.00586 0.00590 1.72545 A16 2.08081 0.00001 0.00000 -0.00156 -0.00119 2.07963 A17 2.11302 -0.00085 0.00000 -0.00297 -0.00339 2.10963 A18 2.02085 0.00053 0.00000 -0.00189 -0.00197 2.01888 A19 2.10622 0.00516 0.00000 -0.00267 -0.00288 2.10334 A20 2.06277 -0.00309 0.00000 -0.00293 -0.00302 2.05975 A21 2.06277 -0.00309 0.00000 -0.00293 -0.00302 2.05975 A22 2.11302 -0.00085 0.00000 -0.00297 -0.00339 2.10963 A23 2.08081 0.00001 0.00000 -0.00156 -0.00119 2.07963 A24 2.02085 0.00053 0.00000 -0.00189 -0.00197 2.01888 A25 1.67809 0.00491 0.00000 0.04114 0.04081 1.71890 A26 1.71955 0.00198 0.00000 0.00586 0.00590 1.72545 A27 1.66049 -0.00641 0.00000 -0.03268 -0.03258 1.62790 A28 1.67809 0.00491 0.00000 0.04114 0.04081 1.71890 A29 1.71955 0.00198 0.00000 0.00586 0.00590 1.72545 A30 1.66049 -0.00641 0.00000 -0.03268 -0.03258 1.62790 D1 -3.09062 -0.00471 0.00000 -0.04097 -0.04107 -3.13169 D2 0.39603 -0.00074 0.00000 -0.01276 -0.01280 0.38323 D3 -0.35448 -0.00546 0.00000 -0.05954 -0.05955 -0.41403 D4 3.13217 -0.00148 0.00000 -0.03132 -0.03127 3.10090 D5 -1.38053 0.01004 0.00000 0.07382 0.07389 -1.30663 D6 3.09062 0.00471 0.00000 0.04097 0.04107 3.13169 D7 0.35448 0.00546 0.00000 0.05954 0.05955 0.41403 D8 1.41601 0.00606 0.00000 0.04560 0.04562 1.46163 D9 -0.39603 0.00074 0.00000 0.01275 0.01280 -0.38323 D10 -3.13217 0.00148 0.00000 0.03132 0.03127 -3.10090 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09750 -0.00030 0.00000 -0.00052 -0.00093 2.09657 D13 -2.14238 -0.00078 0.00000 -0.00842 -0.00880 -2.15118 D14 2.14238 0.00078 0.00000 0.00842 0.00880 2.15118 D15 -2.04331 0.00047 0.00000 0.00790 0.00787 -2.03544 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09750 0.00030 0.00000 0.00052 0.00093 -2.09657 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04331 -0.00047 0.00000 -0.00790 -0.00787 2.03544 D20 1.38053 -0.01004 0.00000 -0.07382 -0.07389 1.30663 D21 -1.41601 -0.00606 0.00000 -0.04560 -0.04562 -1.46163 D22 -0.35448 -0.00546 0.00000 -0.05954 -0.05955 -0.41403 D23 3.13217 -0.00148 0.00000 -0.03132 -0.03127 3.10090 D24 -3.09062 -0.00471 0.00000 -0.04097 -0.04107 -3.13169 D25 0.39603 -0.00074 0.00000 -0.01275 -0.01280 0.38323 D26 3.09062 0.00471 0.00000 0.04097 0.04107 3.13169 D27 0.35448 0.00546 0.00000 0.05954 0.05955 0.41403 D28 -0.39603 0.00074 0.00000 0.01276 0.01280 -0.38323 D29 -3.13217 0.00148 0.00000 0.03132 0.03127 -3.10090 D30 1.38053 -0.01004 0.00000 -0.07382 -0.07389 1.30663 D31 -1.41601 -0.00606 0.00000 -0.04560 -0.04562 -1.46163 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.14238 0.00078 0.00000 0.00842 0.00880 2.15118 D34 -2.09750 0.00030 0.00000 0.00052 0.00093 -2.09657 D35 -2.14238 -0.00078 0.00000 -0.00842 -0.00880 -2.15118 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.04331 -0.00047 0.00000 -0.00790 -0.00787 2.03544 D38 2.09750 -0.00030 0.00000 -0.00052 -0.00093 2.09657 D39 -2.04331 0.00047 0.00000 0.00790 0.00787 -2.03544 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.38053 0.01004 0.00000 0.07382 0.07389 -1.30663 D42 1.41601 0.00606 0.00000 0.04560 0.04562 1.46163 Item Value Threshold Converged? Maximum Force 0.010040 0.000450 NO RMS Force 0.003812 0.000300 NO Maximum Displacement 0.132451 0.001800 NO RMS Displacement 0.040130 0.001200 NO Predicted change in Energy=-6.372036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239639 -1.997645 -0.138083 2 6 0 -1.198471 -0.807419 -0.834319 3 6 0 -0.490133 0.268585 -0.340810 4 6 0 -1.897980 0.878104 1.267852 5 6 0 -2.864165 -0.086267 1.068967 6 6 0 -2.647487 -1.388126 1.470579 7 1 0 -3.398741 -2.141114 1.326871 8 1 0 -1.936076 -1.583405 2.251925 9 1 0 -3.609511 0.092390 0.310495 10 1 0 -1.168875 0.736328 2.044411 11 1 0 -2.064018 1.894595 0.965854 12 1 0 -0.446752 1.194410 -0.882097 13 1 0 0.316661 0.093174 0.346980 14 1 0 -1.979087 -0.613491 -1.552490 15 1 0 -1.781475 -2.841299 -0.521080 16 1 0 -0.450540 -2.226559 0.554494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379522 0.000000 3 C 2.395550 1.379522 0.000000 4 C 3.268027 2.783779 2.222913 0.000000 5 C 2.783779 2.630037 2.783779 1.379522 0.000000 6 C 2.222913 2.783779 3.268027 2.395550 1.379522 7 H 2.613119 3.360159 4.128899 3.372157 2.138850 8 H 2.523639 3.266668 3.498985 2.651203 2.121830 9 H 3.191514 2.816624 3.191514 2.112632 1.078303 10 H 3.498985 3.266668 2.523639 1.074588 2.121830 11 H 4.128899 3.360159 2.613119 1.073324 2.138850 12 H 3.372157 2.138850 1.073324 2.613119 3.360159 13 H 2.651203 2.121830 1.074588 2.523639 3.266668 14 H 2.112632 1.078303 2.112632 3.191514 2.816624 15 H 1.073324 2.138850 3.372157 4.128899 3.360159 16 H 1.074588 2.121830 2.651203 3.498985 3.266668 6 7 8 9 10 6 C 0.000000 7 H 1.073324 0.000000 8 H 1.074588 1.818282 0.000000 9 H 2.112632 2.462922 3.062323 0.000000 10 H 2.651203 3.710368 2.452105 3.062323 0.000000 11 H 3.372157 4.266001 3.710368 2.462922 1.818282 12 H 4.128899 4.971870 4.444821 3.555245 3.048894 13 H 3.498985 4.444821 3.393311 3.926341 2.345578 14 H 3.191514 3.555245 3.926341 2.574348 3.926341 15 H 2.613119 2.553572 3.048894 3.555245 4.444821 16 H 2.523639 3.048894 2.345578 3.926341 3.393311 11 12 13 14 15 11 H 0.000000 12 H 2.553572 0.000000 13 H 3.048894 1.818282 0.000000 14 H 3.555245 2.462922 3.062323 0.000000 15 H 4.971870 4.266001 3.710368 2.462922 0.000000 16 H 4.444821 3.710368 2.452105 3.062323 1.818282 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 -1.197775 1.111456 -0.195963 2 6 0 0.000000 1.315019 0.457472 3 6 0 1.197775 1.111456 -0.195963 4 6 0 1.197775 -1.111456 -0.195963 5 6 0 0.000000 -1.315019 0.457472 6 6 0 -1.197775 -1.111456 -0.195963 7 1 0 -2.133000 -1.276786 0.304081 8 1 0 -1.226053 -1.172789 -1.268427 9 1 0 0.000000 -1.287174 1.535416 10 1 0 1.226053 -1.172789 -1.268427 11 1 0 2.133000 -1.276786 0.304081 12 1 0 2.133000 1.276786 0.304081 13 1 0 1.226053 1.172789 -1.268427 14 1 0 0.000000 1.287174 1.535416 15 1 0 -2.133000 1.276786 0.304081 16 1 0 -1.226053 1.172789 -1.268427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230482 3.7512170 2.4120834 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9554571337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.595363541 A.U. after 10 cycles Convg = 0.5781D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008159702 0.004091905 0.000766212 2 6 0.015094221 -0.005012636 -0.000229744 3 6 -0.008943895 0.001720796 0.000978322 4 6 -0.000274424 -0.002032598 -0.008927751 5 6 0.001033668 0.001074793 0.015836387 6 6 0.000509769 0.000338511 -0.009139861 7 1 0.000461718 0.000264557 -0.000873974 8 1 -0.001616393 0.000040547 0.000820270 9 1 -0.002813598 0.001530348 0.006705126 10 1 -0.001280499 0.001056166 0.000729417 11 1 0.000168432 -0.000622233 -0.000794645 12 1 -0.000911217 -0.000154806 0.000439003 13 1 0.000782200 0.000163133 -0.001627503 14 1 0.006121344 -0.002337980 -0.003504284 15 1 -0.000617930 0.000731984 0.000359674 16 1 0.000446306 -0.000852486 -0.001536650 ------------------------------------------------------------------- Cartesian Forces: Max 0.015836387 RMS 0.004494085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007068880 RMS 0.002712368 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 --- 0.04150 0.01561 0.01693 0.02007 0.02721 Eigenvalues --- 0.03947 0.00600 0.05103 0.05523 0.05881 Eigenvalues --- 0.06288 0.06509 0.06770 0.06944 0.07147 Eigenvalues --- 0.07901 0.07968 0.08020 0.08063 0.08737 Eigenvalues --- 0.09106 0.09463 0.14726 0.14900 0.14900 Eigenvalues --- 0.15499 0.18487 0.32535 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34499 0.34596 0.38480 0.40382 0.40535 Eigenvalues --- 0.42452 0.579931000.000001000.000001000.00000 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 0.00046 0.00000 0.00000 -0.00046 0.00000 R6 R7 R8 R9 R10 1 0.41598 0.00000 0.00000 -0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00046 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41598 0.03058 -0.05110 -0.04030 0.00000 A5 A6 A7 A8 A9 1 0.01442 -0.01442 -0.08064 -0.03058 0.05110 A10 A11 A12 A13 A14 1 -0.10714 0.04698 0.04030 -0.08064 0.04698 A15 A16 A17 A18 A19 1 -0.10714 0.05110 -0.03058 0.04030 0.00000 A20 A21 A22 A23 A24 1 -0.01442 0.01442 0.03058 -0.05110 -0.04030 A25 A26 A27 A28 A29 1 0.08064 0.10714 -0.04698 0.08064 0.10714 A30 D1 D2 D3 D4 1 -0.04698 0.23735 0.24036 0.06410 0.06710 D5 D6 D7 D8 D9 1 0.04448 0.23735 0.06410 0.04748 0.24036 D10 D11 D12 D13 D14 1 0.06710 0.00000 0.04960 0.08510 -0.08510 D15 D16 D17 D18 D19 1 -0.03550 0.00000 -0.04960 0.00000 0.03550 D20 D21 D22 D23 D24 1 -0.04448 -0.04748 -0.06410 -0.06710 -0.23735 D25 D26 D27 D28 D29 1 -0.24036 -0.23735 -0.06410 -0.24036 -0.06710 D30 D31 D32 D33 D34 1 0.04448 0.04748 0.00000 0.08510 0.04960 D35 D36 D37 D38 D39 1 -0.08510 0.00000 -0.03550 -0.04960 0.03550 D40 D41 D42 1 0.00000 -0.04448 -0.04748 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8778 Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.00046 0.00000 0.04150 2 R2 0.00410 0.00000 0.00000 0.01561 3 R3 0.00303 0.00000 -0.01285 0.01693 4 R4 -0.05398 -0.00046 0.00000 0.02007 5 R5 0.00000 0.00000 0.00793 0.02721 6 R6 0.57919 0.41598 0.00000 0.03947 7 R7 -0.00410 0.00000 0.00000 0.00600 8 R8 -0.00303 0.00000 0.00000 0.05103 9 R9 -0.05398 -0.00046 0.00000 0.05523 10 R10 -0.00303 0.00000 0.00000 0.05881 11 R11 -0.00410 0.00000 0.00000 0.06288 12 R12 0.05398 0.00046 -0.00315 0.06509 13 R13 0.00000 0.00000 0.00000 0.06770 14 R14 0.00410 0.00000 0.00000 0.06944 15 R15 0.00303 0.00000 -0.00554 0.07147 16 R16 -0.57919 -0.41598 0.00000 0.07901 17 A1 -0.03415 0.03058 0.00000 0.07968 18 A2 -0.01054 -0.05110 0.00000 0.08020 19 A3 -0.01845 -0.04030 0.00196 0.08063 20 A4 0.00000 0.00000 0.00000 0.08737 21 A5 -0.00855 0.01442 0.00000 0.09106 22 A6 0.00855 -0.01442 0.00246 0.09463 23 A7 -0.10923 -0.08064 0.00000 0.14726 24 A8 0.03415 -0.03058 0.00000 0.14900 25 A9 0.01054 0.05110 0.00000 0.14900 26 A10 -0.03951 -0.10714 -0.00489 0.15499 27 A11 -0.00262 0.04698 0.00000 0.18487 28 A12 0.01845 0.04030 0.00325 0.32535 29 A13 -0.10923 -0.08064 0.00000 0.34436 30 A14 -0.00262 0.04698 0.00000 0.34436 31 A15 -0.03951 -0.10714 0.00000 0.34436 32 A16 0.01054 0.05110 -0.00029 0.34439 33 A17 0.03415 -0.03058 0.00000 0.34443 34 A18 0.01845 0.04030 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00855 -0.01442 -0.00136 0.34499 37 A21 -0.00855 0.01442 0.00000 0.34596 38 A22 -0.03415 0.03058 0.00000 0.38480 39 A23 -0.01054 -0.05110 0.00000 0.40382 40 A24 -0.01845 -0.04030 0.00261 0.40535 41 A25 0.10923 0.08064 0.00000 0.42452 42 A26 0.03951 0.10714 0.01805 0.57993 43 A27 0.00262 -0.04698 0.000001000.00000 44 A28 0.10923 0.08064 0.000001000.00000 45 A29 0.03951 0.10714 0.000001000.00000 46 A30 0.00262 -0.04698 0.000001000.00000 47 D1 0.16940 0.23735 0.000001000.00000 48 D2 0.16762 0.24036 0.000001000.00000 49 D3 -0.00442 0.06410 0.000001000.00000 50 D4 -0.00620 0.06710 0.000001000.00000 51 D5 0.06025 0.04448 0.000001000.00000 52 D6 0.16940 0.23735 0.000001000.00000 53 D7 -0.00442 0.06410 0.000001000.00000 54 D8 0.05847 0.04748 0.000001000.00000 55 D9 0.16762 0.24036 0.000001000.00000 56 D10 -0.00620 0.06710 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00643 0.04960 0.000001000.00000 59 D13 0.00627 0.08510 0.000001000.00000 60 D14 -0.00627 -0.08510 0.000001000.00000 61 D15 -0.01271 -0.03550 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00643 -0.04960 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01271 0.03550 0.000001000.00000 66 D20 -0.06025 -0.04448 0.000001000.00000 67 D21 -0.05847 -0.04748 0.000001000.00000 68 D22 0.00442 -0.06410 0.000001000.00000 69 D23 0.00620 -0.06710 0.000001000.00000 70 D24 -0.16940 -0.23735 0.000001000.00000 71 D25 -0.16762 -0.24036 0.000001000.00000 72 D26 -0.16940 -0.23735 0.000001000.00000 73 D27 0.00442 -0.06410 0.000001000.00000 74 D28 -0.16762 -0.24036 0.000001000.00000 75 D29 0.00620 -0.06710 0.000001000.00000 76 D30 0.06025 0.04448 0.000001000.00000 77 D31 0.05847 0.04748 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00627 0.08510 0.000001000.00000 80 D34 -0.00643 0.04960 0.000001000.00000 81 D35 -0.00627 -0.08510 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01271 -0.03550 0.000001000.00000 84 D38 0.00643 -0.04960 0.000001000.00000 85 D39 0.01271 0.03550 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.06025 -0.04448 0.000001000.00000 88 D42 -0.05847 -0.04748 0.000001000.00000 RFO step: Lambda0=4.149819014D-02 Lambda=-9.36029997D-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)= 0.03522738 RMS(Int)= 0.00088134 Iteration 2 RMS(Cart)= 0.00133530 RMS(Int)= 0.00019370 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00019370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60692 -0.00294 0.00000 0.00181 0.00181 2.60873 R2 2.02829 -0.00039 0.00000 -0.00012 -0.00012 2.02817 R3 2.03068 -0.00048 0.00000 -0.00068 -0.00068 2.03000 R4 2.60692 -0.00294 0.00000 0.00181 0.00181 2.60873 R5 2.03770 -0.00252 0.00000 -0.00046 -0.00046 2.03724 R6 4.20070 0.00301 0.00000 -0.09604 -0.09603 4.10466 R7 2.02829 -0.00039 0.00000 -0.00012 -0.00012 2.02817 R8 2.03068 -0.00048 0.00000 -0.00068 -0.00068 2.03000 R9 2.60692 -0.00294 0.00000 0.00181 0.00181 2.60873 R10 2.03068 -0.00048 0.00000 -0.00068 -0.00068 2.03000 R11 2.02829 -0.00039 0.00000 -0.00012 -0.00012 2.02817 R12 2.60692 -0.00294 0.00000 0.00181 0.00181 2.60873 R13 2.03770 -0.00252 0.00000 -0.00046 -0.00046 2.03724 R14 2.02829 -0.00039 0.00000 -0.00012 -0.00012 2.02817 R15 2.03068 -0.00048 0.00000 -0.00068 -0.00068 2.03000 R16 4.20070 0.00301 0.00000 -0.09603 -0.09603 4.10466 A1 2.10963 -0.00074 0.00000 -0.00496 -0.00551 2.10413 A2 2.07963 -0.00006 0.00000 -0.00343 -0.00335 2.07628 A3 2.01888 0.00021 0.00000 -0.00479 -0.00487 2.01402 A4 2.10334 0.00400 0.00000 -0.00289 -0.00310 2.10024 A5 2.05975 -0.00234 0.00000 -0.00204 -0.00206 2.05769 A6 2.05975 -0.00234 0.00000 -0.00204 -0.00206 2.05769 A7 1.71890 0.00314 0.00000 0.03817 0.03777 1.75667 A8 2.10963 -0.00074 0.00000 -0.00496 -0.00551 2.10413 A9 2.07963 -0.00006 0.00000 -0.00343 -0.00335 2.07628 A10 1.72545 0.00190 0.00000 0.01053 0.01065 1.73609 A11 1.62790 -0.00377 0.00000 -0.01840 -0.01825 1.60966 A12 2.01888 0.00021 0.00000 -0.00479 -0.00487 2.01402 A13 1.71890 0.00314 0.00000 0.03817 0.03777 1.75667 A14 1.62790 -0.00377 0.00000 -0.01840 -0.01825 1.60966 A15 1.72545 0.00190 0.00000 0.01053 0.01065 1.73609 A16 2.07963 -0.00006 0.00000 -0.00343 -0.00335 2.07628 A17 2.10963 -0.00074 0.00000 -0.00496 -0.00551 2.10413 A18 2.01888 0.00021 0.00000 -0.00479 -0.00487 2.01402 A19 2.10334 0.00400 0.00000 -0.00289 -0.00310 2.10024 A20 2.05975 -0.00234 0.00000 -0.00204 -0.00206 2.05769 A21 2.05975 -0.00234 0.00000 -0.00204 -0.00206 2.05769 A22 2.10963 -0.00074 0.00000 -0.00496 -0.00551 2.10413 A23 2.07963 -0.00006 0.00000 -0.00343 -0.00335 2.07628 A24 2.01888 0.00021 0.00000 -0.00479 -0.00487 2.01402 A25 1.71890 0.00314 0.00000 0.03817 0.03777 1.75667 A26 1.72545 0.00190 0.00000 0.01053 0.01065 1.73609 A27 1.62790 -0.00377 0.00000 -0.01840 -0.01825 1.60966 A28 1.71890 0.00314 0.00000 0.03817 0.03777 1.75667 A29 1.72545 0.00190 0.00000 0.01053 0.01065 1.73609 A30 1.62790 -0.00377 0.00000 -0.01840 -0.01825 1.60966 D1 -3.13169 -0.00293 0.00000 -0.03340 -0.03358 3.11791 D2 0.38323 -0.00036 0.00000 -0.01227 -0.01237 0.37086 D3 -0.41403 -0.00448 0.00000 -0.06991 -0.06988 -0.48391 D4 3.10090 -0.00191 0.00000 -0.04878 -0.04867 3.05222 D5 -1.30663 0.00707 0.00000 0.06984 0.06993 -1.23670 D6 3.13169 0.00293 0.00000 0.03340 0.03358 -3.11791 D7 0.41403 0.00448 0.00000 0.06991 0.06988 0.48391 D8 1.46163 0.00450 0.00000 0.04870 0.04872 1.51035 D9 -0.38323 0.00036 0.00000 0.01227 0.01237 -0.37086 D10 -3.10090 0.00191 0.00000 0.04878 0.04867 -3.05222 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09657 -0.00036 0.00000 -0.00146 -0.00172 2.09486 D13 -2.15118 -0.00064 0.00000 -0.00859 -0.00899 -2.16016 D14 2.15118 0.00064 0.00000 0.00859 0.00899 2.16016 D15 -2.03544 0.00028 0.00000 0.00713 0.00727 -2.02817 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09657 0.00036 0.00000 0.00146 0.00172 -2.09486 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03544 -0.00028 0.00000 -0.00713 -0.00727 2.02817 D20 1.30663 -0.00707 0.00000 -0.06984 -0.06993 1.23670 D21 -1.46163 -0.00450 0.00000 -0.04870 -0.04872 -1.51035 D22 -0.41403 -0.00448 0.00000 -0.06991 -0.06988 -0.48391 D23 3.10090 -0.00191 0.00000 -0.04878 -0.04867 3.05222 D24 -3.13169 -0.00293 0.00000 -0.03340 -0.03358 3.11791 D25 0.38323 -0.00036 0.00000 -0.01227 -0.01237 0.37086 D26 3.13169 0.00293 0.00000 0.03340 0.03358 -3.11791 D27 0.41403 0.00448 0.00000 0.06991 0.06988 0.48391 D28 -0.38323 0.00036 0.00000 0.01227 0.01237 -0.37086 D29 -3.10090 0.00191 0.00000 0.04878 0.04867 -3.05222 D30 1.30663 -0.00707 0.00000 -0.06984 -0.06993 1.23670 D31 -1.46163 -0.00450 0.00000 -0.04871 -0.04872 -1.51035 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.15118 0.00064 0.00000 0.00859 0.00899 2.16016 D34 -2.09657 0.00036 0.00000 0.00146 0.00172 -2.09486 D35 -2.15118 -0.00064 0.00000 -0.00859 -0.00899 -2.16016 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.03544 -0.00028 0.00000 -0.00713 -0.00727 2.02817 D38 2.09657 -0.00036 0.00000 -0.00146 -0.00172 2.09486 D39 -2.03544 0.00028 0.00000 0.00713 0.00727 -2.02817 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.30663 0.00707 0.00000 0.06984 0.06993 -1.23670 D42 1.46163 0.00450 0.00000 0.04871 0.04872 1.51035 Item Value Threshold Converged? Maximum Force 0.007069 0.000450 NO RMS Force 0.002712 0.000300 NO Maximum Displacement 0.139885 0.001800 NO RMS Displacement 0.035123 0.001200 NO Predicted change in Energy=-4.162594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258522 -1.989760 -0.122484 2 6 0 -1.173561 -0.816627 -0.845166 3 6 0 -0.509160 0.276033 -0.325173 4 6 0 -1.884823 0.871618 1.246713 5 6 0 -2.872380 -0.081134 1.095970 6 6 0 -2.634185 -1.394176 1.449401 7 1 0 -3.392024 -2.141905 1.313512 8 1 0 -1.912990 -1.603475 2.217540 9 1 0 -3.658216 0.115120 0.384519 10 1 0 -1.140249 0.733008 2.008528 11 1 0 -2.058856 1.889105 0.952914 12 1 0 -0.459498 1.196673 -0.874573 13 1 0 0.288277 0.114537 0.376239 14 1 0 -1.912971 -0.640473 -1.609666 15 1 0 -1.792667 -2.834337 -0.513976 16 1 0 -0.484464 -2.221946 0.585251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380481 0.000000 3 C 2.395088 1.380481 0.000000 4 C 3.233332 2.780651 2.172094 0.000000 5 C 2.780651 2.682339 2.780651 1.380481 0.000000 6 C 2.172094 2.780651 3.233332 2.395088 1.380481 7 H 2.576250 3.367169 4.103975 3.370079 2.136382 8 H 2.460337 3.247468 3.459577 2.658831 2.120346 9 H 3.232044 2.924687 3.232044 2.112011 1.078062 10 H 3.459577 3.247468 2.460337 1.074228 2.120346 11 H 4.103975 3.367169 2.576250 1.073259 2.136382 12 H 3.370079 2.136382 1.073259 2.576250 3.367169 13 H 2.658831 2.120346 1.074228 2.460337 3.247468 14 H 2.112011 1.078062 2.112011 3.232044 2.924687 15 H 1.073259 2.136382 3.370079 4.103975 3.367169 16 H 1.074228 2.120346 2.658831 3.459577 3.247468 6 7 8 9 10 6 C 0.000000 7 H 1.073259 0.000000 8 H 1.074228 1.815136 0.000000 9 H 2.112011 2.455209 3.059306 0.000000 10 H 2.658831 3.717347 2.469811 3.059306 0.000000 11 H 3.370079 4.261034 3.717347 2.455209 1.815136 12 H 4.103975 4.953133 4.417536 3.603729 2.998446 13 H 3.459577 4.417536 3.344776 3.946502 2.255562 14 H 3.232044 3.603729 3.946502 2.755644 3.946502 15 H 2.576250 2.525296 2.998446 3.603729 4.417536 16 H 2.460337 2.998446 2.255562 3.946502 3.344776 11 12 13 14 15 11 H 0.000000 12 H 2.525296 0.000000 13 H 2.998446 1.815136 0.000000 14 H 3.603729 2.455209 3.059306 0.000000 15 H 4.953133 4.261034 3.717347 2.455209 0.000000 16 H 4.417536 3.717347 2.469811 3.059306 1.815136 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 -1.197544 1.086047 -0.191113 2 6 0 0.000000 1.341170 0.446483 3 6 0 1.197544 1.086047 -0.191113 4 6 0 1.197544 -1.086047 -0.191113 5 6 0 0.000000 -1.341170 0.446483 6 6 0 -1.197544 -1.086047 -0.191113 7 1 0 -2.130517 -1.262648 0.309146 8 1 0 -1.234906 -1.127781 -1.263880 9 1 0 0.000000 -1.377822 1.523922 10 1 0 1.234906 -1.127781 -1.263880 11 1 0 2.130517 -1.262648 0.309146 12 1 0 2.130517 1.262648 0.309146 13 1 0 1.234906 1.127781 -1.263880 14 1 0 0.000000 1.377822 1.523922 15 1 0 -2.130517 1.262648 0.309146 16 1 0 -1.234906 1.127781 -1.263880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5398862 3.7940605 2.4244618 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5040044942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.599511542 A.U. after 10 cycles Convg = 0.5287D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005607879 0.002208651 -0.000389075 2 6 0.009279770 -0.002934654 0.001502730 3 6 -0.005838020 0.001512790 -0.000326826 4 6 -0.000928776 -0.000612637 -0.005936319 5 6 0.002193522 0.000133293 0.009599751 6 6 -0.000698635 0.000083224 -0.005998567 7 1 -0.000070477 0.000173138 -0.000229608 8 1 -0.001602795 0.000095105 0.001275688 9 1 -0.001709572 0.001028596 0.005177890 10 1 -0.001277744 0.001077941 0.001187768 11 1 -0.000171330 -0.000131805 -0.000202329 12 1 -0.000265128 -0.000091195 -0.000095151 13 1 0.001210457 0.000000690 -0.001655346 14 1 0.004765476 -0.001774736 -0.002220750 15 1 -0.000164275 0.000213747 -0.000122430 16 1 0.000885405 -0.000982146 -0.001567426 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599751 RMS 0.002953229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004379017 RMS 0.001825628 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 --- 0.04089 0.01494 0.01667 0.02016 0.02771 Eigenvalues --- 0.04045 0.00594 0.05204 0.05450 0.06047 Eigenvalues --- 0.06351 0.06424 0.06713 0.06738 0.07191 Eigenvalues --- 0.07932 0.08059 0.08125 0.08197 0.08602 Eigenvalues --- 0.09397 0.09664 0.14784 0.14800 0.15257 Eigenvalues --- 0.15548 0.18762 0.32444 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34500 0.34596 0.38483 0.40414 0.40495 Eigenvalues --- 0.42352 0.576651000.000001000.000001000.00000 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 0.00042 0.00000 0.00000 -0.00042 0.00000 R6 R7 R8 R9 R10 1 0.38432 0.00000 0.00000 -0.00042 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00042 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38432 0.04055 -0.05845 -0.04326 0.00000 A5 A6 A7 A8 A9 1 0.01531 -0.01531 -0.07492 -0.04055 0.05845 A10 A11 A12 A13 A14 1 -0.10766 0.05579 0.04326 -0.07492 0.05579 A15 A16 A17 A18 A19 1 -0.10766 0.05845 -0.04055 0.04326 0.00000 A20 A21 A22 A23 A24 1 -0.01531 0.01531 0.04055 -0.05845 -0.04326 A25 A26 A27 A28 A29 1 0.07492 0.10766 -0.05579 0.07492 0.10766 A30 D1 D2 D3 D4 1 -0.05579 0.23902 0.24240 0.07809 0.08146 D5 D6 D7 D8 D9 1 0.04059 0.23902 0.07809 0.04396 0.24240 D10 D11 D12 D13 D14 1 0.08146 0.00000 0.06202 0.10415 -0.10415 D15 D16 D17 D18 D19 1 -0.04213 0.00000 -0.06202 0.00000 0.04213 D20 D21 D22 D23 D24 1 -0.04059 -0.04396 -0.07809 -0.08146 -0.23902 D25 D26 D27 D28 D29 1 -0.24240 -0.23902 -0.07809 -0.24240 -0.08146 D30 D31 D32 D33 D34 1 0.04059 0.04396 0.00000 0.10415 0.06202 D35 D36 D37 D38 D39 1 -0.10415 0.00000 -0.04213 -0.06202 0.04213 D40 D41 D42 1 0.00000 -0.04059 -0.04396 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8381 Tangent TS vect // Eig F Eigenval 1 R1 0.05376 0.00042 0.00000 0.04089 2 R2 0.00410 0.00000 0.00000 0.01494 3 R3 0.00303 0.00000 -0.00826 0.01667 4 R4 -0.05376 -0.00042 0.00000 0.02016 5 R5 0.00000 0.00000 0.00481 0.02771 6 R6 0.58022 0.38432 0.00000 0.04045 7 R7 -0.00410 0.00000 0.00000 0.00594 8 R8 -0.00303 0.00000 0.00000 0.05204 9 R9 -0.05376 -0.00042 0.00000 0.05450 10 R10 -0.00303 0.00000 0.00000 0.06047 11 R11 -0.00410 0.00000 0.00000 0.06351 12 R12 0.05376 0.00042 -0.00026 0.06424 13 R13 0.00000 0.00000 0.00000 0.06713 14 R14 0.00410 0.00000 0.00000 0.06738 15 R15 0.00303 0.00000 -0.00266 0.07191 16 R16 -0.58022 -0.38432 0.00000 0.07932 17 A1 -0.03801 0.04055 0.00000 0.08059 18 A2 -0.01166 -0.05845 0.00000 0.08125 19 A3 -0.01915 -0.04326 0.00129 0.08197 20 A4 0.00000 0.00000 0.00000 0.08602 21 A5 -0.00796 0.01531 0.00000 0.09397 22 A6 0.00796 -0.01531 0.00170 0.09664 23 A7 -0.10928 -0.07492 0.00000 0.14784 24 A8 0.03801 -0.04055 0.00000 0.14800 25 A9 0.01166 0.05845 0.00000 0.15257 26 A10 -0.04033 -0.10766 -0.00248 0.15548 27 A11 -0.00234 0.05579 0.00000 0.18762 28 A12 0.01915 0.04326 0.00290 0.32444 29 A13 -0.10928 -0.07492 0.00000 0.34436 30 A14 -0.00234 0.05579 0.00000 0.34436 31 A15 -0.04033 -0.10766 0.00000 0.34436 32 A16 0.01166 0.05845 -0.00020 0.34439 33 A17 0.03801 -0.04055 0.00000 0.34443 34 A18 0.01915 0.04326 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00796 -0.01531 -0.00049 0.34500 37 A21 -0.00796 0.01531 0.00000 0.34596 38 A22 -0.03801 0.04055 0.00000 0.38483 39 A23 -0.01166 -0.05845 0.00000 0.40414 40 A24 -0.01915 -0.04326 0.00363 0.40495 41 A25 0.10928 0.07492 0.00000 0.42352 42 A26 0.04033 0.10766 0.01274 0.57665 43 A27 0.00234 -0.05579 0.000001000.00000 44 A28 0.10928 0.07492 0.000001000.00000 45 A29 0.04033 0.10766 0.000001000.00000 46 A30 0.00234 -0.05579 0.000001000.00000 47 D1 0.16822 0.23902 0.000001000.00000 48 D2 0.16646 0.24240 0.000001000.00000 49 D3 -0.00462 0.07809 0.000001000.00000 50 D4 -0.00638 0.08146 0.000001000.00000 51 D5 0.05920 0.04059 0.000001000.00000 52 D6 0.16822 0.23902 0.000001000.00000 53 D7 -0.00462 0.07809 0.000001000.00000 54 D8 0.05745 0.04396 0.000001000.00000 55 D9 0.16646 0.24240 0.000001000.00000 56 D10 -0.00638 0.08146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00535 0.06202 0.000001000.00000 59 D13 0.00868 0.10415 0.000001000.00000 60 D14 -0.00868 -0.10415 0.000001000.00000 61 D15 -0.01403 -0.04213 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00535 -0.06202 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01403 0.04213 0.000001000.00000 66 D20 -0.05920 -0.04059 0.000001000.00000 67 D21 -0.05745 -0.04396 0.000001000.00000 68 D22 0.00462 -0.07809 0.000001000.00000 69 D23 0.00638 -0.08146 0.000001000.00000 70 D24 -0.16822 -0.23902 0.000001000.00000 71 D25 -0.16646 -0.24240 0.000001000.00000 72 D26 -0.16822 -0.23902 0.000001000.00000 73 D27 0.00462 -0.07809 0.000001000.00000 74 D28 -0.16646 -0.24240 0.000001000.00000 75 D29 0.00638 -0.08146 0.000001000.00000 76 D30 0.05920 0.04059 0.000001000.00000 77 D31 0.05745 0.04396 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00868 0.10415 0.000001000.00000 80 D34 -0.00535 0.06202 0.000001000.00000 81 D35 -0.00868 -0.10415 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01403 -0.04213 0.000001000.00000 84 D38 0.00535 -0.06202 0.000001000.00000 85 D39 0.01403 0.04213 0.000001000.00000 86 D40 0.00000 0.00000 0.000001000.00000 87 D41 -0.05920 -0.04059 0.000001000.00000 88 D42 -0.05745 -0.04396 0.000001000.00000 RFO step: Lambda0=4.088545495D-02 Lambda=-4.46284750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.03025903 RMS(Int)= 0.00076222 Iteration 2 RMS(Cart)= 0.00109795 RMS(Int)= 0.00021722 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00021722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60873 -0.00139 0.00000 0.00370 0.00370 2.61244 R2 2.02817 -0.00004 0.00000 0.00064 0.00064 2.02881 R3 2.03000 -0.00018 0.00000 -0.00020 -0.00020 2.02980 R4 2.60873 -0.00139 0.00000 0.00370 0.00370 2.61244 R5 2.03724 -0.00198 0.00000 -0.00069 -0.00069 2.03656 R6 4.10466 0.00337 0.00000 -0.08147 -0.08147 4.02319 R7 2.02817 -0.00004 0.00000 0.00064 0.00064 2.02881 R8 2.03000 -0.00018 0.00000 -0.00020 -0.00020 2.02980 R9 2.60873 -0.00139 0.00000 0.00370 0.00370 2.61244 R10 2.03000 -0.00018 0.00000 -0.00020 -0.00020 2.02980 R11 2.02817 -0.00004 0.00000 0.00064 0.00064 2.02881 R12 2.60873 -0.00139 0.00000 0.00370 0.00370 2.61244 R13 2.03724 -0.00198 0.00000 -0.00069 -0.00069 2.03656 R14 2.02817 -0.00004 0.00000 0.00064 0.00064 2.02881 R15 2.03000 -0.00018 0.00000 -0.00020 -0.00020 2.02980 R16 4.10466 0.00337 0.00000 -0.08147 -0.08147 4.02319 A1 2.10413 -0.00056 0.00000 -0.00686 -0.00740 2.09672 A2 2.07628 -0.00013 0.00000 -0.00492 -0.00516 2.07112 A3 2.01402 0.00000 0.00000 -0.00768 -0.00790 2.00611 A4 2.10024 0.00362 0.00000 0.00125 0.00101 2.10125 A5 2.05769 -0.00197 0.00000 -0.00243 -0.00236 2.05533 A6 2.05769 -0.00197 0.00000 -0.00243 -0.00236 2.05533 A7 1.75667 0.00153 0.00000 0.03227 0.03178 1.78846 A8 2.10413 -0.00056 0.00000 -0.00686 -0.00740 2.09672 A9 2.07628 -0.00013 0.00000 -0.00492 -0.00516 2.07112 A10 1.73609 0.00163 0.00000 0.01295 0.01319 1.74928 A11 1.60966 -0.00171 0.00000 -0.00281 -0.00263 1.60703 A12 2.01402 0.00000 0.00000 -0.00768 -0.00790 2.00611 A13 1.75667 0.00153 0.00000 0.03227 0.03178 1.78846 A14 1.60966 -0.00171 0.00000 -0.00281 -0.00263 1.60703 A15 1.73609 0.00163 0.00000 0.01295 0.01319 1.74928 A16 2.07628 -0.00013 0.00000 -0.00492 -0.00516 2.07112 A17 2.10413 -0.00056 0.00000 -0.00686 -0.00740 2.09672 A18 2.01402 0.00000 0.00000 -0.00768 -0.00790 2.00611 A19 2.10024 0.00362 0.00000 0.00125 0.00101 2.10125 A20 2.05769 -0.00197 0.00000 -0.00243 -0.00236 2.05533 A21 2.05769 -0.00197 0.00000 -0.00243 -0.00236 2.05533 A22 2.10413 -0.00056 0.00000 -0.00686 -0.00740 2.09672 A23 2.07628 -0.00013 0.00000 -0.00492 -0.00516 2.07112 A24 2.01402 0.00000 0.00000 -0.00768 -0.00790 2.00611 A25 1.75667 0.00153 0.00000 0.03227 0.03178 1.78846 A26 1.73609 0.00163 0.00000 0.01295 0.01319 1.74928 A27 1.60966 -0.00171 0.00000 -0.00281 -0.00263 1.60703 A28 1.75667 0.00153 0.00000 0.03227 0.03178 1.78846 A29 1.73609 0.00163 0.00000 0.01295 0.01319 1.74928 A30 1.60966 -0.00171 0.00000 -0.00281 -0.00263 1.60703 D1 3.11791 -0.00156 0.00000 -0.02702 -0.02729 3.09062 D2 0.37086 -0.00020 0.00000 -0.01636 -0.01652 0.35434 D3 -0.48391 -0.00324 0.00000 -0.07651 -0.07643 -0.56034 D4 3.05222 -0.00188 0.00000 -0.06585 -0.06566 2.98656 D5 -1.23670 0.00438 0.00000 0.06218 0.06232 -1.17438 D6 -3.11791 0.00156 0.00000 0.02702 0.02729 -3.09062 D7 0.48391 0.00324 0.00000 0.07651 0.07643 0.56034 D8 1.51035 0.00302 0.00000 0.05152 0.05155 1.56190 D9 -0.37086 0.00020 0.00000 0.01637 0.01652 -0.35434 D10 -3.05222 0.00188 0.00000 0.06585 0.06566 -2.98656 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09486 -0.00031 0.00000 -0.00078 -0.00088 2.09398 D13 -2.16016 -0.00045 0.00000 -0.00758 -0.00785 -2.16801 D14 2.16016 0.00045 0.00000 0.00758 0.00785 2.16801 D15 -2.02817 0.00014 0.00000 0.00679 0.00697 -2.02120 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09486 0.00031 0.00000 0.00078 0.00088 -2.09398 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02817 -0.00014 0.00000 -0.00679 -0.00697 2.02120 D20 1.23670 -0.00438 0.00000 -0.06218 -0.06232 1.17438 D21 -1.51035 -0.00302 0.00000 -0.05152 -0.05155 -1.56190 D22 -0.48391 -0.00324 0.00000 -0.07651 -0.07643 -0.56034 D23 3.05222 -0.00188 0.00000 -0.06585 -0.06566 2.98656 D24 3.11791 -0.00156 0.00000 -0.02702 -0.02729 3.09062 D25 0.37086 -0.00020 0.00000 -0.01637 -0.01652 0.35434 D26 -3.11791 0.00156 0.00000 0.02702 0.02729 -3.09062 D27 0.48391 0.00324 0.00000 0.07651 0.07643 0.56034 D28 -0.37086 0.00020 0.00000 0.01636 0.01652 -0.35434 D29 -3.05222 0.00188 0.00000 0.06585 0.06566 -2.98656 D30 1.23670 -0.00438 0.00000 -0.06218 -0.06232 1.17438 D31 -1.51035 -0.00302 0.00000 -0.05152 -0.05155 -1.56190 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.16016 0.00045 0.00000 0.00758 0.00785 2.16801 D34 -2.09486 0.00031 0.00000 0.00078 0.00088 -2.09398 D35 -2.16016 -0.00045 0.00000 -0.00758 -0.00785 -2.16801 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.02817 -0.00014 0.00000 -0.00679 -0.00697 2.02120 D38 2.09486 -0.00031 0.00000 -0.00078 -0.00088 2.09398 D39 -2.02817 0.00014 0.00000 0.00679 0.00697 -2.02120 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.23670 0.00438 0.00000 0.06218 0.06232 -1.17438 D42 1.51035 0.00302 0.00000 0.05152 0.05155 1.56190 Item Value Threshold Converged? Maximum Force 0.004379 0.000450 NO RMS Force 0.001826 0.000300 NO Maximum Displacement 0.141218 0.001800 NO RMS Displacement 0.030195 0.001200 NO Predicted change in Energy=-2.245821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275758 -1.985067 -0.109560 2 6 0 -1.149413 -0.825136 -0.851004 3 6 0 -0.525116 0.284598 -0.312594 4 6 0 -1.873474 0.868362 1.228092 5 6 0 -2.875911 -0.077660 1.121759 6 6 0 -2.624116 -1.401304 1.431126 7 1 0 -3.392110 -2.140380 1.302425 8 1 0 -1.905558 -1.623540 2.197953 9 1 0 -3.698827 0.135237 0.459248 10 1 0 -1.123431 0.741323 1.986402 11 1 0 -2.060414 1.886177 0.942227 12 1 0 -0.470621 1.197885 -0.874333 13 1 0 0.274209 0.136223 0.389405 14 1 0 -1.845515 -0.667143 -1.658418 15 1 0 -1.802317 -2.828672 -0.514134 16 1 0 -0.507918 -2.228640 0.600955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382441 0.000000 3 C 2.399181 1.382441 0.000000 4 C 3.207590 2.777560 2.128981 0.000000 5 C 2.777560 2.726043 2.777560 1.382441 0.000000 6 C 2.128981 2.777560 3.207590 2.399181 1.382441 7 H 2.548876 3.375917 4.087599 3.371100 2.133991 8 H 2.419083 3.241195 3.442305 2.674179 2.118850 9 H 3.269632 3.023010 3.269632 2.111992 1.077700 10 H 3.442305 3.241195 2.419083 1.074122 2.118850 11 H 4.087599 3.375917 2.548876 1.073598 2.133991 12 H 3.371100 2.133991 1.073598 2.548876 3.375917 13 H 2.674179 2.118850 1.074122 2.419083 3.241195 14 H 2.111992 1.077700 2.111992 3.269632 3.023010 15 H 1.073598 2.133991 3.371100 4.087599 3.375917 16 H 1.074122 2.118850 2.674179 3.442305 3.241195 6 7 8 9 10 6 C 0.000000 7 H 1.073598 0.000000 8 H 1.074122 1.810782 0.000000 9 H 2.111992 2.446110 3.054866 0.000000 10 H 2.674179 3.730810 2.499810 3.054866 0.000000 11 H 3.371100 4.256327 3.730810 2.446110 1.810782 12 H 4.087599 4.941396 4.411171 3.650887 2.969582 13 H 3.442305 4.411171 3.334516 3.973650 2.206795 14 H 3.269632 3.650887 3.973650 2.926275 3.973650 15 H 2.548876 2.510194 2.969582 3.650887 4.411171 16 H 2.419083 2.969582 2.206795 3.973650 3.334516 11 12 13 14 15 11 H 0.000000 12 H 2.510194 0.000000 13 H 2.969582 1.810782 0.000000 14 H 3.650887 2.446110 3.054866 0.000000 15 H 4.941396 4.256327 3.730810 2.446110 0.000000 16 H 4.411171 3.730810 2.499810 3.054866 1.810782 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 1.199591 1.064491 0.185597 2 6 0 0.000000 1.363021 -0.433278 3 6 0 -1.199591 1.064491 0.185597 4 6 0 -1.199591 -1.064491 0.185597 5 6 0 0.000000 -1.363021 -0.433278 6 6 0 1.199591 -1.064491 0.185597 7 1 0 2.128164 -1.255097 -0.318422 8 1 0 1.249905 -1.103398 1.257834 9 1 0 0.000000 -1.463138 -1.506317 10 1 0 -1.249905 -1.103398 1.257834 11 1 0 -2.128164 -1.255097 -0.318422 12 1 0 -2.128164 1.255097 -0.318422 13 1 0 -1.249905 1.103398 1.257834 14 1 0 0.000000 1.463138 -1.506317 15 1 0 2.128164 1.255097 -0.318422 16 1 0 1.249905 1.103398 1.257834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5471684 3.8267533 2.4275949 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8001786851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.601787976 A.U. after 12 cycles Convg = 0.2535D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002119822 0.000839351 -0.002037811 2 6 0.004456768 -0.001288868 0.002069302 3 6 -0.002309584 0.000265582 -0.001986484 4 6 -0.002185454 0.000211841 -0.002128320 5 6 0.002330620 -0.000368365 0.004498720 6 6 -0.001995692 0.000785609 -0.002179647 7 1 -0.000303823 0.000191138 0.000036995 8 1 -0.000878396 -0.000022550 0.000950308 9 1 -0.000597737 0.000481567 0.003173395 10 1 -0.000642750 0.000689955 0.000886571 11 1 -0.000355529 0.000034798 0.000050980 12 1 -0.000011497 -0.000114148 -0.000342124 13 1 0.000925194 0.000011123 -0.000905023 14 1 0.002957946 -0.001057844 -0.000889466 15 1 0.000040209 0.000042191 -0.000356110 16 1 0.000689548 -0.000701381 -0.000841285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498720 RMS 0.001564955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003654277 RMS 0.001154767 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 --- 0.00591 0.01433 0.01701 0.02017 0.02805 Eigenvalues --- 0.04030 0.04126 0.05266 0.05387 0.06200 Eigenvalues --- 0.06231 0.06414 0.06586 0.06742 0.07197 Eigenvalues --- 0.07906 0.08139 0.08209 0.08303 0.08590 Eigenvalues --- 0.09671 0.09847 0.14731 0.14759 0.15603 Eigenvalues --- 0.15711 0.19020 0.32343 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34443 0.34443 0.34443 Eigenvalues --- 0.34502 0.34596 0.38490 0.40418 0.40470 Eigenvalues --- 0.42256 0.572571000.000001000.000001000.00000 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 0.00322 0.00000 0.00000 -0.00322 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00322 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00322 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01155 0.00978 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00492 -0.00492 -0.00964 0.01155 -0.00978 A10 A11 A12 A13 A14 1 -0.01024 0.01369 0.00127 0.00964 -0.01369 A15 A16 A17 A18 A19 1 0.01024 0.00978 -0.01155 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00492 -0.00492 0.01155 -0.00978 0.00127 A25 A26 A27 A28 A29 1 0.00964 0.01024 -0.01369 -0.00964 -0.01024 A30 D1 D2 D3 D4 1 0.01369 -0.08369 -0.08257 -0.09054 -0.08943 D5 D6 D7 D8 D9 1 -0.09796 -0.08369 -0.09054 -0.09684 -0.08257 D10 D11 D12 D13 D14 1 -0.08943 0.20227 0.21027 0.20730 0.20730 D15 D16 D17 D18 D19 1 0.21530 0.21232 0.21027 0.21827 0.21530 D20 D21 D22 D23 D24 1 -0.09796 -0.09684 -0.09054 -0.08943 -0.08369 D25 D26 D27 D28 D29 1 -0.08257 -0.08369 -0.09054 -0.08257 -0.08943 D30 D31 D32 D33 D34 1 -0.09796 -0.09684 0.20227 0.20730 0.21027 D35 D36 D37 D38 D39 1 0.20730 0.21232 0.21530 0.21027 0.21530 D40 D41 D42 1 0.21827 -0.09796 -0.09684 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05347 0.00322 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01433 3 R3 0.00303 0.00000 -0.00385 0.01701 4 R4 -0.05347 -0.00322 0.00000 0.02017 5 R5 0.00000 0.00000 0.00206 0.02805 6 R6 0.58139 0.00000 0.00000 0.04030 7 R7 -0.00410 0.00000 0.00000 0.04126 8 R8 -0.00303 0.00000 0.00000 0.05266 9 R9 -0.05347 0.00322 0.00000 0.05387 10 R10 -0.00303 0.00000 0.00000 0.06200 11 R11 -0.00410 0.00000 0.00054 0.06231 12 R12 0.05347 -0.00322 0.00000 0.06414 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00410 0.00000 0.00000 0.06742 15 R15 0.00303 0.00000 -0.00054 0.07197 16 R16 -0.58139 0.00000 0.00000 0.07906 17 A1 -0.04203 -0.01155 0.00000 0.08139 18 A2 -0.01391 0.00978 0.00000 0.08209 19 A3 -0.02059 -0.00127 0.00038 0.08303 20 A4 0.00000 0.00000 0.00000 0.08590 21 A5 -0.00731 0.00492 0.00000 0.09671 22 A6 0.00731 -0.00492 0.00114 0.09847 23 A7 -0.10944 -0.00964 0.00000 0.14731 24 A8 0.04203 0.01155 0.00000 0.14759 25 A9 0.01391 -0.00978 -0.00131 0.15603 26 A10 -0.04144 -0.01024 0.00000 0.15711 27 A11 -0.00193 0.01369 0.00000 0.19020 28 A12 0.02059 0.00127 0.00229 0.32343 29 A13 -0.10944 0.00964 0.00000 0.34436 30 A14 -0.00193 -0.01369 0.00000 0.34436 31 A15 -0.04144 0.01024 0.00000 0.34436 32 A16 0.01391 0.00978 0.00010 0.34439 33 A17 0.04203 -0.01155 0.00000 0.34443 34 A18 0.02059 -0.00127 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00731 0.00492 0.00008 0.34502 37 A21 -0.00731 -0.00492 0.00000 0.34596 38 A22 -0.04203 0.01155 0.00000 0.38490 39 A23 -0.01391 -0.00978 0.00288 0.40418 40 A24 -0.02059 0.00127 0.00000 0.40470 41 A25 0.10944 0.00964 0.00000 0.42256 42 A26 0.04144 0.01024 0.00900 0.57257 43 A27 0.00193 -0.01369 0.000001000.00000 44 A28 0.10944 -0.00964 0.000001000.00000 45 A29 0.04144 -0.01024 0.000001000.00000 46 A30 0.00193 0.01369 0.000001000.00000 47 D1 0.16671 -0.08369 0.000001000.00000 48 D2 0.16506 -0.08257 0.000001000.00000 49 D3 -0.00473 -0.09054 0.000001000.00000 50 D4 -0.00638 -0.08943 0.000001000.00000 51 D5 0.05782 -0.09796 0.000001000.00000 52 D6 0.16671 -0.08369 0.000001000.00000 53 D7 -0.00473 -0.09054 0.000001000.00000 54 D8 0.05617 -0.09684 0.000001000.00000 55 D9 0.16506 -0.08257 0.000001000.00000 56 D10 -0.00638 -0.08943 0.000001000.00000 57 D11 0.00000 0.20227 0.000001000.00000 58 D12 -0.00463 0.21027 0.000001000.00000 59 D13 0.01075 0.20730 0.000001000.00000 60 D14 -0.01075 0.20730 0.000001000.00000 61 D15 -0.01539 0.21530 0.000001000.00000 62 D16 0.00000 0.21232 0.000001000.00000 63 D17 0.00463 0.21027 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01539 0.21530 0.000001000.00000 66 D20 -0.05782 -0.09796 0.000001000.00000 67 D21 -0.05617 -0.09684 0.000001000.00000 68 D22 0.00473 -0.09054 0.000001000.00000 69 D23 0.00638 -0.08943 0.000001000.00000 70 D24 -0.16671 -0.08369 0.000001000.00000 71 D25 -0.16506 -0.08257 0.000001000.00000 72 D26 -0.16671 -0.08369 0.000001000.00000 73 D27 0.00473 -0.09054 0.000001000.00000 74 D28 -0.16506 -0.08257 0.000001000.00000 75 D29 0.00638 -0.08943 0.000001000.00000 76 D30 0.05782 -0.09796 0.000001000.00000 77 D31 0.05617 -0.09684 0.000001000.00000 78 D32 0.00000 0.20227 0.000001000.00000 79 D33 0.01075 0.20730 0.000001000.00000 80 D34 -0.00463 0.21027 0.000001000.00000 81 D35 -0.01075 0.20730 0.000001000.00000 82 D36 0.00000 0.21232 0.000001000.00000 83 D37 -0.01539 0.21530 0.000001000.00000 84 D38 0.00463 0.21027 0.000001000.00000 85 D39 0.01539 0.21530 0.000001000.00000 86 D40 0.00000 0.21827 0.000001000.00000 87 D41 -0.05782 -0.09796 0.000001000.00000 88 D42 -0.05617 -0.09684 0.000001000.00000 RFO step: Lambda0=5.908527442D-03 Lambda=-1.17253394D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02160139 RMS(Int)= 0.00039527 Iteration 2 RMS(Cart)= 0.00053617 RMS(Int)= 0.00013191 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61244 -0.00097 0.00000 0.00253 0.00239 2.61482 R2 2.02881 0.00008 0.00000 0.00087 0.00007 2.02887 R3 2.02980 0.00010 0.00000 0.00073 0.00181 2.03161 R4 2.61244 -0.00097 0.00000 0.00251 0.00239 2.61482 R5 2.03656 -0.00140 0.00000 -0.00060 -0.00060 2.03595 R6 4.02319 0.00365 0.00000 -0.04372 -0.04356 3.97963 R7 2.02881 0.00008 0.00000 0.00087 0.00007 2.02887 R8 2.02980 0.00010 0.00000 0.00073 0.00181 2.03161 R9 2.61244 -0.00097 0.00000 0.00253 0.00239 2.61482 R10 2.02980 0.00010 0.00000 0.00073 0.00181 2.03161 R11 2.02881 0.00008 0.00000 0.00087 0.00007 2.02887 R12 2.61244 -0.00097 0.00000 0.00251 0.00239 2.61482 R13 2.03656 -0.00140 0.00000 -0.00060 -0.00060 2.03595 R14 2.02881 0.00008 0.00000 0.00087 0.00007 2.02887 R15 2.02980 0.00010 0.00000 0.00073 0.00181 2.03161 R16 4.02319 0.00365 0.00000 -0.04372 -0.04356 3.97963 A1 2.09672 -0.00042 0.00000 -0.00793 -0.00729 2.08943 A2 2.07112 -0.00003 0.00000 -0.00303 -0.00390 2.06722 A3 2.00611 -0.00003 0.00000 -0.00696 -0.00737 1.99874 A4 2.10125 0.00276 0.00000 0.00302 0.00327 2.10452 A5 2.05533 -0.00141 0.00000 -0.00175 -0.00192 2.05340 A6 2.05533 -0.00141 0.00000 -0.00178 -0.00192 2.05340 A7 1.78846 0.00046 0.00000 0.02046 0.02019 1.80865 A8 2.09672 -0.00042 0.00000 -0.00786 -0.00729 2.08943 A9 2.07112 -0.00003 0.00000 -0.00309 -0.00390 2.06722 A10 1.74928 0.00118 0.00000 0.01002 0.01040 1.75968 A11 1.60703 -0.00067 0.00000 0.00545 0.00515 1.61218 A12 2.00611 -0.00003 0.00000 -0.00696 -0.00737 1.99874 A13 1.78846 0.00046 0.00000 0.02052 0.02019 1.80865 A14 1.60703 -0.00067 0.00000 0.00536 0.00515 1.61218 A15 1.74928 0.00118 0.00000 0.01009 0.01040 1.75968 A16 2.07112 -0.00003 0.00000 -0.00303 -0.00390 2.06722 A17 2.09672 -0.00042 0.00000 -0.00793 -0.00729 2.08943 A18 2.00611 -0.00003 0.00000 -0.00696 -0.00737 1.99874 A19 2.10125 0.00276 0.00000 0.00302 0.00327 2.10452 A20 2.05533 -0.00141 0.00000 -0.00175 -0.00192 2.05340 A21 2.05533 -0.00141 0.00000 -0.00178 -0.00192 2.05340 A22 2.09672 -0.00042 0.00000 -0.00786 -0.00729 2.08943 A23 2.07112 -0.00003 0.00000 -0.00309 -0.00390 2.06722 A24 2.00611 -0.00003 0.00000 -0.00696 -0.00737 1.99874 A25 1.78846 0.00046 0.00000 0.02052 0.02019 1.80865 A26 1.74928 0.00118 0.00000 0.01009 0.01040 1.75968 A27 1.60703 -0.00067 0.00000 0.00536 0.00515 1.61218 A28 1.78846 0.00046 0.00000 0.02046 0.02019 1.80865 A29 1.74928 0.00118 0.00000 0.01002 0.01040 1.75968 A30 1.60703 -0.00067 0.00000 0.00545 0.00515 1.61218 D1 3.09062 -0.00065 0.00000 -0.01919 -0.01869 3.07194 D2 0.35434 -0.00010 0.00000 -0.01734 -0.01664 0.33770 D3 -0.56034 -0.00171 0.00000 -0.05996 -0.05919 -0.61953 D4 2.98656 -0.00116 0.00000 -0.05811 -0.05714 2.92942 D5 -1.17438 0.00225 0.00000 0.04184 0.04240 -1.13198 D6 -3.09062 0.00065 0.00000 0.01866 0.01869 -3.07194 D7 0.56034 0.00171 0.00000 0.05939 0.05919 0.61953 D8 1.56190 0.00170 0.00000 0.03999 0.04036 1.60226 D9 -0.35434 0.00010 0.00000 0.01682 0.01664 -0.33770 D10 -2.98656 0.00116 0.00000 0.05755 0.05714 -2.92942 D11 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 D12 2.09398 -0.00014 0.00000 0.00245 0.00104 2.09502 D13 -2.16801 -0.00017 0.00000 -0.00223 -0.00399 -2.17200 D14 2.16801 0.00017 0.00000 0.00354 0.00399 2.17200 D15 -2.02120 0.00003 0.00000 0.00535 0.00503 -2.01617 D16 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D17 -2.09398 0.00014 0.00000 -0.00112 -0.00104 -2.09502 D18 0.00000 0.00000 0.00000 0.00069 0.00000 0.00000 D19 2.02120 -0.00003 0.00000 -0.00399 -0.00503 2.01617 D20 1.17438 -0.00225 0.00000 -0.04245 -0.04240 1.13198 D21 -1.56190 -0.00170 0.00000 -0.04060 -0.04036 -1.60226 D22 -0.56034 -0.00171 0.00000 -0.05996 -0.05919 -0.61953 D23 2.98656 -0.00116 0.00000 -0.05811 -0.05714 2.92942 D24 3.09062 -0.00065 0.00000 -0.01919 -0.01869 3.07194 D25 0.35434 -0.00010 0.00000 -0.01734 -0.01664 0.33770 D26 -3.09062 0.00065 0.00000 0.01866 0.01869 -3.07194 D27 0.56034 0.00171 0.00000 0.05939 0.05919 0.61953 D28 -0.35434 0.00010 0.00000 0.01682 0.01664 -0.33770 D29 -2.98656 0.00116 0.00000 0.05755 0.05714 -2.92942 D30 1.17438 -0.00225 0.00000 -0.04245 -0.04240 1.13198 D31 -1.56190 -0.00170 0.00000 -0.04060 -0.04036 -1.60226 D32 0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 D33 2.16801 0.00017 0.00000 0.00354 0.00399 2.17200 D34 -2.09398 0.00014 0.00000 -0.00112 -0.00104 -2.09502 D35 -2.16801 -0.00017 0.00000 -0.00223 -0.00399 -2.17200 D36 0.00000 0.00000 0.00000 0.00067 0.00000 0.00000 D37 2.02120 -0.00003 0.00000 -0.00399 -0.00503 2.01617 D38 2.09398 -0.00014 0.00000 0.00245 0.00104 2.09502 D39 -2.02120 0.00003 0.00000 0.00535 0.00503 -2.01617 D40 0.00000 0.00000 0.00000 0.00069 0.00000 0.00000 D41 -1.17438 0.00225 0.00000 0.04184 0.04240 -1.13198 D42 1.56190 0.00170 0.00000 0.03999 0.04036 1.60226 Item Value Threshold Converged? Maximum Force 0.003654 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.109505 0.001800 NO RMS Displacement 0.021516 0.001200 NO Predicted change in Energy=-6.136659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285915 -1.983477 -0.103123 2 6 0 -1.130461 -0.831672 -0.854000 3 6 0 -0.533884 0.290386 -0.306533 4 6 0 -1.867642 0.867828 1.217470 5 6 0 -2.877179 -0.075441 1.141867 6 6 0 -2.619672 -1.406035 1.420880 7 1 0 -3.396893 -2.136097 1.295870 8 1 0 -1.908664 -1.639038 2.192873 9 1 0 -3.725718 0.149314 0.517196 10 1 0 -1.117024 0.754589 1.978749 11 1 0 -2.067143 1.884574 0.936198 12 1 0 -0.478035 1.196580 -0.879580 13 1 0 0.273069 0.152757 0.390376 14 1 0 -1.792826 -0.687520 -1.691402 15 1 0 -1.807784 -2.824091 -0.519907 16 1 0 -0.518571 -2.240870 0.604500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383704 0.000000 3 C 2.403618 1.383704 0.000000 4 C 3.195671 2.778979 2.105928 0.000000 5 C 2.778979 2.757969 2.778979 1.383704 0.000000 6 C 2.105928 2.778979 3.195671 2.403618 1.383704 7 H 2.537066 3.385288 4.080727 3.371693 2.130756 8 H 2.403758 3.246672 3.443795 2.690255 2.118365 9 H 3.299430 3.094814 3.299430 2.111657 1.077380 10 H 3.443795 3.246672 2.403758 1.075080 2.118365 11 H 4.080727 3.385288 2.537066 1.073633 2.130756 12 H 3.371693 2.130756 1.073633 2.537066 3.385288 13 H 2.690255 2.118365 1.075080 2.403758 3.246672 14 H 2.111657 1.077380 2.111657 3.299430 3.094814 15 H 1.073633 2.130756 3.371693 4.080727 3.385288 16 H 1.075080 2.118365 2.690255 3.443795 3.246672 6 7 8 9 10 6 C 0.000000 7 H 1.073633 0.000000 8 H 1.075080 1.807348 0.000000 9 H 2.111657 2.436711 3.050866 0.000000 10 H 2.690255 3.744355 2.530216 3.050866 0.000000 11 H 3.371693 4.250105 3.744355 2.436711 1.807348 12 H 4.080727 4.935488 4.418981 3.687166 2.962044 13 H 3.443795 4.418981 3.349550 4.000799 2.194878 14 H 3.299430 3.687166 4.000799 3.051928 4.000799 15 H 2.537066 2.509114 2.962044 3.687166 4.418981 16 H 2.403758 2.962044 2.194878 4.000799 3.349550 11 12 13 14 15 11 H 0.000000 12 H 2.509114 0.000000 13 H 2.962044 1.807348 0.000000 14 H 3.687166 2.436711 3.050866 0.000000 15 H 4.935488 4.250105 3.744355 2.436711 0.000000 16 H 4.418981 3.744355 2.530216 3.050866 1.807348 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 1.201809 1.052964 0.181094 2 6 0 0.000000 1.378985 -0.422233 3 6 0 -1.201809 1.052964 0.181094 4 6 0 -1.201809 -1.052964 0.181094 5 6 0 0.000000 -1.378985 -0.422233 6 6 0 1.201809 -1.052964 0.181094 7 1 0 2.125053 -1.254557 -0.328484 8 1 0 1.265108 -1.097439 1.253387 9 1 0 0.000000 -1.525964 -1.489540 10 1 0 -1.265108 -1.097439 1.253387 11 1 0 -2.125053 -1.254557 -0.328484 12 1 0 -2.125053 1.254557 -0.328484 13 1 0 -1.265108 1.097439 1.253387 14 1 0 0.000000 1.525964 -1.489540 15 1 0 2.125053 1.254557 -0.328484 16 1 0 1.265108 1.097439 1.253387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499998 3.8333280 2.4211325 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7839640396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602464110 A.U. after 10 cycles Convg = 0.2101D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001082241 -0.000439200 -0.002478628 2 6 0.000894264 -0.000115121 0.002019286 3 6 0.000999096 -0.000690600 -0.002456139 4 6 -0.002293694 0.000734992 0.001306330 5 6 0.001987865 -0.000588590 0.000769694 6 6 -0.002210548 0.000986393 0.001283840 7 1 -0.000494009 -0.000048665 0.000030418 8 1 -0.000268102 -0.000062589 -0.000281885 9 1 0.000146741 0.000078172 0.001416384 10 1 -0.000193489 0.000163012 -0.000302066 11 1 -0.000366872 0.000335749 -0.000003970 12 1 0.000040415 0.000159416 -0.000469352 13 1 -0.000258541 0.000191175 -0.000227736 14 1 0.001354507 -0.000444723 0.000036344 15 1 -0.000086721 -0.000224998 -0.000434964 16 1 -0.000333153 -0.000034425 -0.000207555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478628 RMS 0.000973502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002914815 RMS 0.000711072 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 --- 0.00588 0.01394 0.01686 0.02014 0.02930 Eigenvalues --- 0.03990 0.04173 0.05298 0.05345 0.06073 Eigenvalues --- 0.06202 0.06453 0.06646 0.06766 0.07179 Eigenvalues --- 0.07886 0.08194 0.08262 0.08365 0.08625 Eigenvalues --- 0.09858 0.09966 0.14730 0.14764 0.15652 Eigenvalues --- 0.16002 0.19198 0.32241 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34443 0.34443 0.34443 Eigenvalues --- 0.34502 0.34596 0.38509 0.40323 0.40529 Eigenvalues --- 0.42191 0.567251000.000001000.000001000.00000 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 0.00310 0.00000 0.00000 -0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00310 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00310 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01107 0.00931 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00494 -0.00494 -0.00913 0.01107 -0.00931 A10 A11 A12 A13 A14 1 -0.00999 0.01345 0.00125 0.00913 -0.01345 A15 A16 A17 A18 A19 1 0.00999 0.00931 -0.01107 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00494 -0.00494 0.01107 -0.00931 0.00125 A25 A26 A27 A28 A29 1 0.00913 0.00999 -0.01345 -0.00913 -0.00999 A30 D1 D2 D3 D4 1 0.01345 -0.08415 -0.08303 -0.09040 -0.08928 D5 D6 D7 D8 D9 1 -0.09774 -0.08415 -0.09040 -0.09662 -0.08303 D10 D11 D12 D13 D14 1 -0.08928 0.20318 0.21055 0.20751 0.20751 D15 D16 D17 D18 D19 1 0.21488 0.21184 0.21055 0.21791 0.21488 D20 D21 D22 D23 D24 1 -0.09774 -0.09662 -0.09040 -0.08928 -0.08415 D25 D26 D27 D28 D29 1 -0.08303 -0.08415 -0.09040 -0.08303 -0.08928 D30 D31 D32 D33 D34 1 -0.09774 -0.09662 0.20318 0.20751 0.21055 D35 D36 D37 D38 D39 1 0.20751 0.21184 0.21488 0.21055 0.21488 D40 D41 D42 1 0.21791 -0.09774 -0.09662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.00310 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01394 3 R3 0.00303 0.00000 -0.00074 0.01686 4 R4 -0.05322 -0.00310 0.00000 0.02014 5 R5 0.00000 0.00000 0.00002 0.02930 6 R6 0.58234 0.00000 0.00000 0.03990 7 R7 -0.00410 0.00000 0.00000 0.04173 8 R8 -0.00303 0.00000 0.00000 0.05298 9 R9 -0.05322 0.00310 0.00000 0.05345 10 R10 -0.00303 0.00000 0.00035 0.06073 11 R11 -0.00410 0.00000 0.00000 0.06202 12 R12 0.05322 -0.00310 0.00000 0.06453 13 R13 0.00000 0.00000 0.00000 0.06646 14 R14 0.00410 0.00000 0.00000 0.06766 15 R15 0.00303 0.00000 0.00015 0.07179 16 R16 -0.58234 0.00000 0.00000 0.07886 17 A1 -0.04493 -0.01107 0.00000 0.08194 18 A2 -0.01605 0.00931 0.00000 0.08262 19 A3 -0.02196 -0.00125 0.00043 0.08365 20 A4 0.00000 0.00000 0.00000 0.08625 21 A5 -0.00679 0.00494 0.00000 0.09858 22 A6 0.00679 -0.00494 0.00017 0.09966 23 A7 -0.10964 -0.00913 0.00000 0.14730 24 A8 0.04493 0.01107 0.00000 0.14764 25 A9 0.01605 -0.00931 -0.00033 0.15652 26 A10 -0.04246 -0.00999 0.00000 0.16002 27 A11 -0.00146 0.01345 0.00000 0.19198 28 A12 0.02196 0.00125 0.00178 0.32241 29 A13 -0.10964 0.00913 0.00000 0.34436 30 A14 -0.00146 -0.01345 0.00000 0.34436 31 A15 -0.04246 0.00999 0.00000 0.34436 32 A16 0.01605 0.00931 -0.00102 0.34440 33 A17 0.04493 -0.01107 0.00000 0.34443 34 A18 0.02196 -0.00125 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00679 0.00494 0.00015 0.34502 37 A21 -0.00679 -0.00494 0.00000 0.34596 38 A22 -0.04493 0.01107 0.00000 0.38509 39 A23 -0.01605 -0.00931 0.00237 0.40323 40 A24 -0.02196 0.00125 0.00000 0.40529 41 A25 0.10964 0.00913 0.00000 0.42191 42 A26 0.04246 0.00999 0.00580 0.56725 43 A27 0.00146 -0.01345 0.000001000.00000 44 A28 0.10964 -0.00913 0.000001000.00000 45 A29 0.04246 -0.00999 0.000001000.00000 46 A30 0.00146 0.01345 0.000001000.00000 47 D1 0.16540 -0.08415 0.000001000.00000 48 D2 0.16387 -0.08303 0.000001000.00000 49 D3 -0.00479 -0.09040 0.000001000.00000 50 D4 -0.00632 -0.08928 0.000001000.00000 51 D5 0.05664 -0.09774 0.000001000.00000 52 D6 0.16540 -0.08415 0.000001000.00000 53 D7 -0.00479 -0.09040 0.000001000.00000 54 D8 0.05510 -0.09662 0.000001000.00000 55 D9 0.16387 -0.08303 0.000001000.00000 56 D10 -0.00632 -0.08928 0.000001000.00000 57 D11 0.00000 0.20318 0.000001000.00000 58 D12 -0.00427 0.21055 0.000001000.00000 59 D13 0.01213 0.20751 0.000001000.00000 60 D14 -0.01213 0.20751 0.000001000.00000 61 D15 -0.01640 0.21488 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00427 0.21055 0.000001000.00000 64 D18 0.00000 0.21791 0.000001000.00000 65 D19 0.01640 0.21488 0.000001000.00000 66 D20 -0.05664 -0.09774 0.000001000.00000 67 D21 -0.05510 -0.09662 0.000001000.00000 68 D22 0.00479 -0.09040 0.000001000.00000 69 D23 0.00632 -0.08928 0.000001000.00000 70 D24 -0.16540 -0.08415 0.000001000.00000 71 D25 -0.16387 -0.08303 0.000001000.00000 72 D26 -0.16540 -0.08415 0.000001000.00000 73 D27 0.00479 -0.09040 0.000001000.00000 74 D28 -0.16387 -0.08303 0.000001000.00000 75 D29 0.00632 -0.08928 0.000001000.00000 76 D30 0.05664 -0.09774 0.000001000.00000 77 D31 0.05510 -0.09662 0.000001000.00000 78 D32 0.00000 0.20318 0.000001000.00000 79 D33 0.01213 0.20751 0.000001000.00000 80 D34 -0.00427 0.21055 0.000001000.00000 81 D35 -0.01213 0.20751 0.000001000.00000 82 D36 0.00000 0.21184 0.000001000.00000 83 D37 -0.01640 0.21488 0.000001000.00000 84 D38 0.00427 0.21055 0.000001000.00000 85 D39 0.01640 0.21488 0.000001000.00000 86 D40 0.00000 0.21791 0.000001000.00000 87 D41 -0.05664 -0.09774 0.000001000.00000 88 D42 -0.05510 -0.09662 0.000001000.00000 RFO step: Lambda0=5.879258155D-03 Lambda=-1.24096210D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00586992 RMS(Int)= 0.00002294 Iteration 2 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61482 -0.00050 0.00000 0.00055 0.00047 2.61529 R2 2.02887 0.00039 0.00000 0.00123 0.00078 2.02965 R3 2.03161 -0.00037 0.00000 -0.00098 -0.00038 2.03123 R4 2.61482 -0.00050 0.00000 0.00054 0.00047 2.61529 R5 2.03595 -0.00092 0.00000 -0.00056 -0.00056 2.03540 R6 3.97963 0.00291 0.00000 0.00025 0.00033 3.97996 R7 2.02887 0.00039 0.00000 0.00123 0.00078 2.02965 R8 2.03161 -0.00037 0.00000 -0.00098 -0.00038 2.03123 R9 2.61482 -0.00050 0.00000 0.00055 0.00047 2.61529 R10 2.03161 -0.00037 0.00000 -0.00098 -0.00038 2.03123 R11 2.02887 0.00039 0.00000 0.00123 0.00078 2.02965 R12 2.61482 -0.00050 0.00000 0.00054 0.00047 2.61529 R13 2.03595 -0.00092 0.00000 -0.00056 -0.00056 2.03540 R14 2.02887 0.00039 0.00000 0.00123 0.00078 2.02965 R15 2.03161 -0.00037 0.00000 -0.00098 -0.00038 2.03123 R16 3.97963 0.00291 0.00000 0.00025 0.00033 3.97996 A1 2.08943 -0.00023 0.00000 -0.00219 -0.00170 2.08773 A2 2.06722 0.00017 0.00000 0.00151 0.00115 2.06837 A3 1.99874 0.00002 0.00000 -0.00084 -0.00095 1.99779 A4 2.10452 0.00215 0.00000 0.00465 0.00486 2.10937 A5 2.05340 -0.00103 0.00000 -0.00119 -0.00132 2.05208 A6 2.05340 -0.00103 0.00000 -0.00120 -0.00132 2.05208 A7 1.80865 -0.00015 0.00000 0.00174 0.00173 1.81037 A8 2.08943 -0.00023 0.00000 -0.00215 -0.00170 2.08773 A9 2.06722 0.00017 0.00000 0.00147 0.00115 2.06837 A10 1.75968 0.00074 0.00000 0.00159 0.00171 1.76139 A11 1.61218 -0.00051 0.00000 -0.00041 -0.00061 1.61156 A12 1.99874 0.00002 0.00000 -0.00083 -0.00095 1.99779 A13 1.80865 -0.00015 0.00000 0.00177 0.00173 1.81037 A14 1.61218 -0.00051 0.00000 -0.00046 -0.00061 1.61156 A15 1.75968 0.00074 0.00000 0.00162 0.00171 1.76139 A16 2.06722 0.00017 0.00000 0.00151 0.00115 2.06837 A17 2.08943 -0.00023 0.00000 -0.00219 -0.00170 2.08773 A18 1.99874 0.00002 0.00000 -0.00084 -0.00095 1.99779 A19 2.10452 0.00215 0.00000 0.00465 0.00486 2.10937 A20 2.05340 -0.00103 0.00000 -0.00119 -0.00132 2.05208 A21 2.05340 -0.00103 0.00000 -0.00120 -0.00132 2.05208 A22 2.08943 -0.00023 0.00000 -0.00215 -0.00170 2.08773 A23 2.06722 0.00017 0.00000 0.00147 0.00115 2.06837 A24 1.99874 0.00002 0.00000 -0.00083 -0.00095 1.99779 A25 1.80865 -0.00015 0.00000 0.00177 0.00173 1.81037 A26 1.75968 0.00074 0.00000 0.00162 0.00171 1.76139 A27 1.61218 -0.00051 0.00000 -0.00046 -0.00061 1.61156 A28 1.80865 -0.00015 0.00000 0.00174 0.00173 1.81037 A29 1.75968 0.00074 0.00000 0.00159 0.00171 1.76139 A30 1.61218 -0.00051 0.00000 -0.00041 -0.00061 1.61156 D1 3.07194 -0.00016 0.00000 -0.00408 -0.00370 3.06823 D2 0.33770 -0.00013 0.00000 -0.00985 -0.00939 0.32831 D3 -0.61953 -0.00024 0.00000 -0.00732 -0.00693 -0.62646 D4 2.92942 -0.00021 0.00000 -0.01309 -0.01262 2.91680 D5 -1.13198 0.00087 0.00000 0.00595 0.00623 -1.12575 D6 -3.07194 0.00016 0.00000 0.00378 0.00370 -3.06823 D7 0.61953 0.00024 0.00000 0.00701 0.00693 0.62646 D8 1.60226 0.00084 0.00000 0.01172 0.01192 1.61418 D9 -0.33770 0.00013 0.00000 0.00956 0.00939 -0.32831 D10 -2.92942 0.00021 0.00000 0.01278 0.01262 -2.91680 D11 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D12 2.09502 0.00000 0.00000 0.00212 0.00134 2.09636 D13 -2.17200 0.00000 0.00000 0.00138 0.00046 -2.17154 D14 2.17200 0.00000 0.00000 -0.00066 -0.00046 2.17154 D15 -2.01617 0.00000 0.00000 0.00111 0.00089 -2.01528 D16 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D17 -2.09502 0.00000 0.00000 -0.00139 -0.00134 -2.09636 D18 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D19 2.01617 0.00000 0.00000 -0.00036 -0.00089 2.01528 D20 1.13198 -0.00087 0.00000 -0.00629 -0.00623 1.12575 D21 -1.60226 -0.00084 0.00000 -0.01206 -0.01192 -1.61418 D22 -0.61953 -0.00024 0.00000 -0.00732 -0.00693 -0.62646 D23 2.92942 -0.00021 0.00000 -0.01309 -0.01262 2.91680 D24 3.07194 -0.00016 0.00000 -0.00408 -0.00370 3.06823 D25 0.33770 -0.00013 0.00000 -0.00985 -0.00939 0.32831 D26 -3.07194 0.00016 0.00000 0.00378 0.00370 -3.06823 D27 0.61953 0.00024 0.00000 0.00701 0.00693 0.62646 D28 -0.33770 0.00013 0.00000 0.00956 0.00939 -0.32831 D29 -2.92942 0.00021 0.00000 0.01278 0.01262 -2.91680 D30 1.13198 -0.00087 0.00000 -0.00629 -0.00623 1.12575 D31 -1.60226 -0.00084 0.00000 -0.01206 -0.01192 -1.61418 D32 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D33 2.17200 0.00000 0.00000 -0.00066 -0.00046 2.17154 D34 -2.09502 0.00000 0.00000 -0.00139 -0.00134 -2.09636 D35 -2.17200 0.00000 0.00000 0.00138 0.00046 -2.17154 D36 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D37 2.01617 0.00000 0.00000 -0.00036 -0.00089 2.01528 D38 2.09502 0.00000 0.00000 0.00212 0.00134 2.09636 D39 -2.01617 0.00000 0.00000 0.00111 0.00089 -2.01528 D40 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D41 -1.13198 0.00087 0.00000 0.00595 0.00623 -1.12575 D42 1.60226 0.00084 0.00000 0.01172 0.01192 1.61418 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.027257 0.001800 NO RMS Displacement 0.005778 0.001200 NO Predicted change in Energy=-6.162776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286589 -1.985245 -0.103165 2 6 0 -1.125866 -0.833089 -0.852855 3 6 0 -0.533382 0.292174 -0.306893 4 6 0 -1.867251 0.869665 1.217237 5 6 0 -2.875713 -0.075504 1.146587 6 6 0 -2.620458 -1.407755 1.420965 7 1 0 -3.400905 -2.134730 1.294557 8 1 0 -1.911037 -1.645863 2.192580 9 1 0 -3.730190 0.152083 0.531620 10 1 0 -1.114907 0.761338 1.977242 11 1 0 -2.071249 1.885660 0.934910 12 1 0 -0.479650 1.196587 -0.883713 13 1 0 0.274450 0.159824 0.389709 14 1 0 -1.779527 -0.692444 -1.697284 15 1 0 -1.809306 -2.823803 -0.524066 16 1 0 -0.521679 -2.247376 0.605047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383954 0.000000 3 C 2.407377 1.383954 0.000000 4 C 3.198615 2.781062 2.106104 0.000000 5 C 2.781062 2.762909 2.781062 1.383954 0.000000 6 C 2.106104 2.781062 3.198615 2.407377 1.383954 7 H 2.538958 3.388429 4.083772 3.374087 2.130290 8 H 2.403240 3.248349 3.449824 2.698349 2.119134 9 H 3.307916 3.109637 3.307916 2.110814 1.077086 10 H 3.449824 3.248349 2.403240 1.074879 2.119134 11 H 4.083772 3.388429 2.538958 1.074044 2.130290 12 H 3.374087 2.130290 1.074044 2.538958 3.388429 13 H 2.698349 2.119134 1.074879 2.403240 3.248349 14 H 2.110814 1.077086 2.110814 3.307916 3.109637 15 H 1.074044 2.130290 3.374087 4.083772 3.388429 16 H 1.074879 2.119134 2.698349 3.449824 3.248349 6 7 8 9 10 6 C 0.000000 7 H 1.074044 0.000000 8 H 1.074879 1.806972 0.000000 9 H 2.110814 2.433109 3.049708 0.000000 10 H 2.698349 3.752207 2.544564 3.049708 0.000000 11 H 3.374087 4.249808 3.752207 2.433109 1.806972 12 H 4.083772 4.937233 4.426281 3.695966 2.962779 13 H 3.449824 4.426281 3.359643 4.007161 2.193717 14 H 3.307916 3.695966 4.007161 3.079988 4.007161 15 H 2.538958 2.513045 2.962779 3.695966 4.426281 16 H 2.403240 2.962779 2.193717 4.007161 3.359643 11 12 13 14 15 11 H 0.000000 12 H 2.513045 0.000000 13 H 2.962779 1.806972 0.000000 14 H 3.695966 2.433109 3.049708 0.000000 15 H 4.937233 4.249808 3.752207 2.433109 0.000000 16 H 4.426281 3.752207 2.544564 3.049708 1.806972 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 1.203688 1.053052 0.180017 2 6 0 0.000000 1.381455 -0.418828 3 6 0 -1.203688 1.053052 0.180017 4 6 0 -1.203688 -1.053052 0.180017 5 6 0 0.000000 -1.381455 -0.418828 6 6 0 1.203688 -1.053052 0.180017 7 1 0 2.124904 -1.256523 -0.333337 8 1 0 1.272282 -1.096859 1.251810 9 1 0 0.000000 -1.539994 -1.484182 10 1 0 -1.272282 -1.096859 1.251810 11 1 0 -2.124904 -1.256523 -0.333337 12 1 0 -2.124904 1.256523 -0.333337 13 1 0 -1.272282 1.096859 1.251810 14 1 0 0.000000 1.539994 -1.484182 15 1 0 2.124904 1.256523 -0.333337 16 1 0 1.272282 1.096859 1.251810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432259 3.8289212 2.4146330 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6434752070 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602561917 A.U. after 9 cycles Convg = 0.3840D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001259373 -0.000281968 -0.002544541 2 6 0.000724317 -0.000094286 0.001623891 3 6 0.001044982 -0.000930207 -0.002486552 4 6 -0.002395717 0.000559422 0.001444923 5 6 0.001599050 -0.000472996 0.000624386 6 6 -0.002181326 0.001207661 0.001386935 7 1 -0.000294231 0.000143191 0.000086588 8 1 0.000019525 -0.000040867 -0.000322141 9 1 0.000213383 0.000002638 0.000818392 10 1 0.000022835 -0.000030857 -0.000323036 11 1 -0.000316806 0.000074934 0.000092694 12 1 0.000048338 -0.000083153 -0.000324534 13 1 -0.000302314 0.000109914 0.000048491 14 1 0.000793300 -0.000248433 0.000155756 15 1 0.000070913 -0.000014896 -0.000330640 16 1 -0.000305624 0.000099904 0.000049387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002544541 RMS 0.000926622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002631536 RMS 0.000569952 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 --- 0.00588 0.01390 0.01765 0.02007 0.03279 Eigenvalues --- 0.03990 0.04163 0.05302 0.05337 0.06027 Eigenvalues --- 0.06202 0.06451 0.06657 0.06768 0.07163 Eigenvalues --- 0.07880 0.08199 0.08269 0.08298 0.08636 Eigenvalues --- 0.09874 0.09952 0.14772 0.14805 0.15708 Eigenvalues --- 0.16023 0.19239 0.31573 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34448 Eigenvalues --- 0.34507 0.34596 0.38513 0.39727 0.40551 Eigenvalues --- 0.42188 0.524851000.000001000.000001000.00000 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 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01100 0.00928 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00485 -0.00485 -0.00900 0.01100 -0.00928 A10 A11 A12 A13 A14 1 -0.00999 0.01344 0.00123 0.00900 -0.01344 A15 A16 A17 A18 A19 1 0.00999 0.00928 -0.01100 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00485 -0.00485 0.01100 -0.00928 0.00123 A25 A26 A27 A28 A29 1 0.00900 0.00999 -0.01344 -0.00900 -0.00999 A30 D1 D2 D3 D4 1 0.01344 -0.08423 -0.08316 -0.09033 -0.08925 D5 D6 D7 D8 D9 1 -0.09772 -0.08423 -0.09033 -0.09664 -0.08316 D10 D11 D12 D13 D14 1 -0.08925 0.20326 0.21056 0.20753 0.20753 D15 D16 D17 D18 D19 1 0.21483 0.21180 0.21056 0.21786 0.21483 D20 D21 D22 D23 D24 1 -0.09772 -0.09664 -0.09033 -0.08925 -0.08423 D25 D26 D27 D28 D29 1 -0.08316 -0.08423 -0.09033 -0.08316 -0.08925 D30 D31 D32 D33 D34 1 -0.09772 -0.09664 0.20326 0.20753 0.21056 D35 D36 D37 D38 D39 1 0.20753 0.21180 0.21483 0.21056 0.21483 D40 D41 D42 1 0.21786 -0.09772 -0.09664 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00307 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01390 3 R3 0.00303 0.00000 -0.00135 0.01765 4 R4 -0.05316 -0.00307 0.00000 0.02007 5 R5 0.00000 0.00000 -0.00043 0.03279 6 R6 0.58264 0.00000 0.00000 0.03990 7 R7 -0.00410 0.00000 0.00000 0.04163 8 R8 -0.00303 0.00000 0.00000 0.05302 9 R9 -0.05316 0.00307 0.00000 0.05337 10 R10 -0.00303 0.00000 0.00029 0.06027 11 R11 -0.00410 0.00000 0.00000 0.06202 12 R12 0.05316 -0.00307 0.00000 0.06451 13 R13 0.00000 0.00000 0.00000 0.06657 14 R14 0.00410 0.00000 0.00000 0.06768 15 R15 0.00303 0.00000 0.00014 0.07163 16 R16 -0.58264 0.00000 0.00000 0.07880 17 A1 -0.04521 -0.01100 0.00000 0.08199 18 A2 -0.01619 0.00928 0.00000 0.08269 19 A3 -0.02203 -0.00123 0.00038 0.08298 20 A4 0.00000 0.00000 0.00000 0.08636 21 A5 -0.00668 0.00485 0.00000 0.09874 22 A6 0.00668 -0.00485 0.00022 0.09952 23 A7 -0.10970 -0.00900 0.00000 0.14772 24 A8 0.04521 0.01100 0.00000 0.14805 25 A9 0.01619 -0.00928 -0.00088 0.15708 26 A10 -0.04283 -0.00999 0.00000 0.16023 27 A11 -0.00109 0.01344 0.00000 0.19239 28 A12 0.02203 0.00123 0.00161 0.31573 29 A13 -0.10970 0.00900 0.00000 0.34436 30 A14 -0.00109 -0.01344 0.00000 0.34436 31 A15 -0.04283 0.00999 0.00000 0.34436 32 A16 0.01619 0.00928 0.00000 0.34443 33 A17 0.04521 -0.01100 0.00000 0.34443 34 A18 0.02203 -0.00123 0.00000 0.34443 35 A19 0.00000 0.00000 -0.00049 0.34448 36 A20 0.00668 0.00485 0.00000 0.34507 37 A21 -0.00668 -0.00485 0.00000 0.34596 38 A22 -0.04521 0.01100 0.00000 0.38513 39 A23 -0.01619 -0.00928 -0.00138 0.39727 40 A24 -0.02203 0.00123 0.00000 0.40551 41 A25 0.10970 0.00900 0.00000 0.42188 42 A26 0.04283 0.00999 -0.00456 0.52485 43 A27 0.00109 -0.01344 0.000001000.00000 44 A28 0.10970 -0.00900 0.000001000.00000 45 A29 0.04283 -0.00999 0.000001000.00000 46 A30 0.00109 0.01344 0.000001000.00000 47 D1 0.16513 -0.08423 0.000001000.00000 48 D2 0.16365 -0.08316 0.000001000.00000 49 D3 -0.00497 -0.09033 0.000001000.00000 50 D4 -0.00645 -0.08925 0.000001000.00000 51 D5 0.05618 -0.09772 0.000001000.00000 52 D6 0.16513 -0.08423 0.000001000.00000 53 D7 -0.00497 -0.09033 0.000001000.00000 54 D8 0.05470 -0.09664 0.000001000.00000 55 D9 0.16365 -0.08316 0.000001000.00000 56 D10 -0.00645 -0.08925 0.000001000.00000 57 D11 0.00000 0.20326 0.000001000.00000 58 D12 -0.00410 0.21056 0.000001000.00000 59 D13 0.01241 0.20753 0.000001000.00000 60 D14 -0.01241 0.20753 0.000001000.00000 61 D15 -0.01652 0.21483 0.000001000.00000 62 D16 0.00000 0.21180 0.000001000.00000 63 D17 0.00410 0.21056 0.000001000.00000 64 D18 0.00000 0.21786 0.000001000.00000 65 D19 0.01652 0.21483 0.000001000.00000 66 D20 -0.05618 -0.09772 0.000001000.00000 67 D21 -0.05470 -0.09664 0.000001000.00000 68 D22 0.00497 -0.09033 0.000001000.00000 69 D23 0.00645 -0.08925 0.000001000.00000 70 D24 -0.16513 -0.08423 0.000001000.00000 71 D25 -0.16365 -0.08316 0.000001000.00000 72 D26 -0.16513 -0.08423 0.000001000.00000 73 D27 0.00497 -0.09033 0.000001000.00000 74 D28 -0.16365 -0.08316 0.000001000.00000 75 D29 0.00645 -0.08925 0.000001000.00000 76 D30 0.05618 -0.09772 0.000001000.00000 77 D31 0.05470 -0.09664 0.000001000.00000 78 D32 0.00000 0.20326 0.000001000.00000 79 D33 0.01241 0.20753 0.000001000.00000 80 D34 -0.00410 0.21056 0.000001000.00000 81 D35 -0.01241 0.20753 0.000001000.00000 82 D36 0.00000 0.21180 0.000001000.00000 83 D37 -0.01652 0.21483 0.000001000.00000 84 D38 0.00410 0.21056 0.000001000.00000 85 D39 0.01652 0.21483 0.000001000.00000 86 D40 0.00000 0.21786 0.000001000.00000 87 D41 -0.05618 -0.09772 0.000001000.00000 88 D42 -0.05470 -0.09664 0.000001000.00000 RFO step: Lambda0=5.875359678D-03 Lambda=-1.69388192D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00969937 RMS(Int)= 0.00006671 Iteration 2 RMS(Cart)= 0.00006171 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61529 -0.00086 0.00000 -0.00176 -0.00239 2.61290 R2 2.02965 0.00011 0.00000 0.00020 -0.00345 2.02619 R3 2.03123 -0.00021 0.00000 -0.00055 0.00433 2.03556 R4 2.61529 -0.00086 0.00000 -0.00185 -0.00239 2.61290 R5 2.03540 -0.00064 0.00000 -0.00005 -0.00005 2.03534 R6 3.97996 0.00263 0.00000 0.01241 0.01308 3.99304 R7 2.02965 0.00011 0.00000 0.00020 -0.00345 2.02619 R8 2.03123 -0.00021 0.00000 -0.00055 0.00433 2.03556 R9 2.61529 -0.00086 0.00000 -0.00176 -0.00239 2.61290 R10 2.03123 -0.00021 0.00000 -0.00055 0.00433 2.03556 R11 2.02965 0.00011 0.00000 0.00020 -0.00345 2.02619 R12 2.61529 -0.00086 0.00000 -0.00185 -0.00239 2.61290 R13 2.03540 -0.00064 0.00000 -0.00005 -0.00005 2.03534 R14 2.02965 0.00011 0.00000 0.00020 -0.00345 2.02619 R15 2.03123 -0.00021 0.00000 -0.00055 0.00433 2.03556 R16 3.97996 0.00263 0.00000 0.01241 0.01308 3.99304 A1 2.08773 -0.00021 0.00000 -0.00344 0.00056 2.08829 A2 2.06837 0.00014 0.00000 0.00332 0.00041 2.06879 A3 1.99779 0.00007 0.00000 0.00004 -0.00087 1.99692 A4 2.10937 0.00132 0.00000 0.00393 0.00570 2.11508 A5 2.05208 -0.00064 0.00000 0.00077 -0.00030 2.05178 A6 2.05208 -0.00064 0.00000 0.00064 -0.00030 2.05178 A7 1.81037 -0.00005 0.00000 0.00221 0.00225 1.81262 A8 2.08773 -0.00021 0.00000 -0.00313 0.00056 2.08829 A9 2.06837 0.00014 0.00000 0.00306 0.00041 2.06879 A10 1.76139 0.00057 0.00000 0.00130 0.00223 1.76362 A11 1.61156 -0.00051 0.00000 -0.00345 -0.00510 1.60646 A12 1.99779 0.00007 0.00000 0.00008 -0.00087 1.99692 A13 1.81037 -0.00005 0.00000 0.00246 0.00225 1.81262 A14 1.61156 -0.00051 0.00000 -0.00383 -0.00510 1.60646 A15 1.76139 0.00057 0.00000 0.00159 0.00223 1.76362 A16 2.06837 0.00014 0.00000 0.00332 0.00041 2.06879 A17 2.08773 -0.00021 0.00000 -0.00344 0.00056 2.08829 A18 1.99779 0.00007 0.00000 0.00004 -0.00087 1.99692 A19 2.10937 0.00132 0.00000 0.00393 0.00570 2.11508 A20 2.05208 -0.00064 0.00000 0.00077 -0.00030 2.05178 A21 2.05208 -0.00064 0.00000 0.00064 -0.00030 2.05178 A22 2.08773 -0.00021 0.00000 -0.00313 0.00056 2.08829 A23 2.06837 0.00014 0.00000 0.00306 0.00041 2.06879 A24 1.99779 0.00007 0.00000 0.00008 -0.00087 1.99692 A25 1.81037 -0.00005 0.00000 0.00246 0.00225 1.81262 A26 1.76139 0.00057 0.00000 0.00159 0.00223 1.76362 A27 1.61156 -0.00051 0.00000 -0.00383 -0.00510 1.60646 A28 1.81037 -0.00005 0.00000 0.00221 0.00225 1.81262 A29 1.76139 0.00057 0.00000 0.00130 0.00223 1.76362 A30 1.61156 -0.00051 0.00000 -0.00345 -0.00510 1.60646 D1 3.06823 -0.00006 0.00000 -0.00634 -0.00323 3.06500 D2 0.32831 -0.00002 0.00000 -0.02114 -0.01742 0.31088 D3 -0.62646 -0.00005 0.00000 -0.00646 -0.00329 -0.62975 D4 2.91680 -0.00001 0.00000 -0.02126 -0.01749 2.89931 D5 -1.12575 0.00063 0.00000 0.00563 0.00788 -1.11787 D6 -3.06823 0.00006 0.00000 0.00396 0.00323 -3.06500 D7 0.62646 0.00005 0.00000 0.00390 0.00329 0.62975 D8 1.61418 0.00059 0.00000 0.02046 0.02207 1.63625 D9 -0.32831 0.00002 0.00000 0.01878 0.01742 -0.31088 D10 -2.91680 0.00001 0.00000 0.01873 0.01749 -2.89931 D11 0.00000 0.00000 0.00000 0.00288 0.00000 0.00000 D12 2.09636 -0.00002 0.00000 0.00564 -0.00071 2.09565 D13 -2.17154 0.00001 0.00000 0.00501 -0.00249 -2.17403 D14 2.17154 -0.00001 0.00000 0.00086 0.00249 2.17403 D15 -2.01528 -0.00003 0.00000 0.00363 0.00178 -2.01350 D16 0.00000 0.00000 0.00000 0.00300 0.00000 0.00000 D17 -2.09636 0.00002 0.00000 0.00032 0.00071 -2.09565 D18 0.00000 0.00000 0.00000 0.00308 0.00000 0.00000 D19 2.01528 0.00003 0.00000 0.00245 -0.00178 2.01350 D20 1.12575 -0.00063 0.00000 -0.00839 -0.00788 1.11787 D21 -1.61418 -0.00059 0.00000 -0.02319 -0.02207 -1.63625 D22 -0.62646 -0.00005 0.00000 -0.00646 -0.00329 -0.62975 D23 2.91680 -0.00001 0.00000 -0.02126 -0.01749 2.89931 D24 3.06823 -0.00006 0.00000 -0.00634 -0.00323 3.06500 D25 0.32831 -0.00002 0.00000 -0.02114 -0.01742 0.31088 D26 -3.06823 0.00006 0.00000 0.00396 0.00323 -3.06500 D27 0.62646 0.00005 0.00000 0.00390 0.00329 0.62975 D28 -0.32831 0.00002 0.00000 0.01878 0.01742 -0.31088 D29 -2.91680 0.00001 0.00000 0.01873 0.01749 -2.89931 D30 1.12575 -0.00063 0.00000 -0.00839 -0.00788 1.11787 D31 -1.61418 -0.00059 0.00000 -0.02319 -0.02207 -1.63625 D32 0.00000 0.00000 0.00000 0.00288 0.00000 0.00000 D33 2.17154 -0.00001 0.00000 0.00086 0.00249 2.17403 D34 -2.09636 0.00002 0.00000 0.00032 0.00071 -2.09565 D35 -2.17154 0.00001 0.00000 0.00501 -0.00249 -2.17403 D36 0.00000 0.00000 0.00000 0.00300 0.00000 0.00000 D37 2.01528 0.00003 0.00000 0.00245 -0.00178 2.01350 D38 2.09636 -0.00002 0.00000 0.00564 -0.00071 2.09565 D39 -2.01528 -0.00003 0.00000 0.00363 0.00178 -2.01350 D40 0.00000 0.00000 0.00000 0.00308 0.00000 0.00000 D41 -1.12575 0.00063 0.00000 0.00563 0.00788 -1.11787 D42 1.61418 0.00059 0.00000 0.02046 0.02207 1.63625 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.048088 0.001800 NO RMS Displacement 0.009233 0.001200 NO Predicted change in Energy=-4.315559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285784 -1.986712 -0.106686 2 6 0 -1.118734 -0.835569 -0.854207 3 6 0 -0.532053 0.292293 -0.310556 4 6 0 -1.870305 0.871681 1.218582 5 6 0 -2.876403 -0.074597 1.154173 6 6 0 -2.624036 -1.407324 1.422452 7 1 0 -3.405282 -2.130867 1.296807 8 1 0 -1.910895 -1.651173 2.192041 9 1 0 -3.742018 0.158271 0.557067 10 1 0 -1.111679 0.765362 1.975868 11 1 0 -2.076937 1.885560 0.937514 12 1 0 -0.478422 1.193493 -0.889010 13 1 0 0.275227 0.164910 0.391136 14 1 0 -1.756391 -0.701394 -1.711788 15 1 0 -1.806768 -2.822934 -0.529718 16 1 0 -0.523990 -2.251625 0.607309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382687 0.000000 3 C 2.409053 1.382687 0.000000 4 C 3.204435 2.788550 2.113024 0.000000 5 C 2.788550 2.775259 2.788550 1.382687 0.000000 6 C 2.113024 2.788550 3.204435 2.409053 1.382687 7 H 2.546143 3.396021 4.087880 3.373064 2.127981 8 H 2.405721 3.251516 3.455612 2.704452 2.120133 9 H 3.327853 3.140227 3.327853 2.109470 1.077058 10 H 3.455612 3.251516 2.405721 1.077172 2.120133 11 H 4.087880 3.396021 2.546143 1.072216 2.127981 12 H 3.373064 2.127981 1.072216 2.546143 3.396021 13 H 2.704452 2.120133 1.077172 2.405721 3.251516 14 H 2.109470 1.077058 2.109470 3.327853 3.140227 15 H 1.072216 2.127981 3.373064 4.087880 3.396021 16 H 1.077172 2.120133 2.704452 3.455612 3.251516 6 7 8 9 10 6 C 0.000000 7 H 1.072216 0.000000 8 H 1.077172 1.806860 0.000000 9 H 2.109470 2.429148 3.049629 0.000000 10 H 2.704452 3.756312 2.554431 3.049629 0.000000 11 H 3.373064 4.245618 3.756312 2.429148 1.806860 12 H 4.087880 4.939197 4.431363 3.716702 2.965103 13 H 3.455612 4.431363 3.364602 4.020675 2.189846 14 H 3.327853 3.716702 4.020675 3.135194 4.020675 15 H 2.546143 2.523964 2.965103 3.716702 4.431363 16 H 2.405721 2.965103 2.189846 4.020675 3.364602 11 12 13 14 15 11 H 0.000000 12 H 2.523964 0.000000 13 H 2.965103 1.806860 0.000000 14 H 3.716702 2.429148 3.049629 0.000000 15 H 4.939197 4.245618 3.756312 2.429148 0.000000 16 H 4.431363 3.756312 2.554431 3.049629 1.806860 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 1.204526 1.056512 0.177860 2 6 0 0.000000 1.387630 -0.414846 3 6 0 -1.204526 1.056512 0.177860 4 6 0 -1.204526 -1.056512 0.177860 5 6 0 0.000000 -1.387630 -0.414846 6 6 0 1.204526 -1.056512 0.177860 7 1 0 2.122809 -1.261982 -0.336130 8 1 0 1.277216 -1.094923 1.251890 9 1 0 0.000000 -1.567597 -1.476762 10 1 0 -1.277216 -1.094923 1.251890 11 1 0 -2.122809 -1.261982 -0.336130 12 1 0 -2.122809 1.261982 -0.336130 13 1 0 -1.277216 1.094923 1.251890 14 1 0 0.000000 1.567597 -1.476762 15 1 0 2.122809 1.261982 -0.336130 16 1 0 1.277216 1.094923 1.251890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5449030 3.8053020 2.4021955 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3959109302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602645731 A.U. after 9 cycles Convg = 0.5921D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003280286 -0.000367831 0.000345897 2 6 -0.000305891 0.000106493 0.000059545 3 6 0.002874131 -0.001595896 0.000455754 4 6 0.000431913 -0.000538553 0.003246326 5 6 0.000031072 -0.000039392 -0.000325482 6 6 0.000838069 0.000689512 0.003136469 7 1 -0.001307456 -0.000740986 -0.000078583 8 1 -0.000961031 0.000342707 -0.001692466 9 1 0.000570802 -0.000187092 0.000018874 10 1 -0.001065376 0.000027206 -0.001664243 11 1 -0.000617002 0.001346693 -0.000265338 12 1 0.000102482 0.001035197 -0.001087447 13 1 -0.001726790 0.000313561 -0.000908486 14 1 0.000065210 0.000031801 0.000596582 15 1 -0.000587972 -0.001052482 -0.000900693 16 1 -0.001622445 0.000629062 -0.000936709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280286 RMS 0.001204858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001923020 RMS 0.000619338 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- 0.00585 0.01384 0.01658 0.01994 0.03632 Eigenvalues --- 0.03983 0.04138 0.05280 0.05338 0.05984 Eigenvalues --- 0.06219 0.06442 0.06666 0.06759 0.07140 Eigenvalues --- 0.07870 0.08179 0.08210 0.08290 0.08665 Eigenvalues --- 0.09870 0.09898 0.14858 0.14887 0.15456 Eigenvalues --- 0.16045 0.19276 0.30378 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34503 Eigenvalues --- 0.34596 0.34631 0.38537 0.39002 0.40584 Eigenvalues --- 0.42182 0.484751000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01084 0.00920 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00465 -0.00465 -0.00883 0.01084 -0.00920 A10 A11 A12 A13 A14 1 -0.00998 0.01344 0.00122 0.00883 -0.01344 A15 A16 A17 A18 A19 1 0.00998 0.00920 -0.01084 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00465 -0.00465 0.01084 -0.00920 0.00122 A25 A26 A27 A28 A29 1 0.00883 0.00998 -0.01344 -0.00883 -0.00998 A30 D1 D2 D3 D4 1 0.01344 -0.08403 -0.08304 -0.08995 -0.08896 D5 D6 D7 D8 D9 1 -0.09747 -0.08403 -0.08995 -0.09648 -0.08304 D10 D11 D12 D13 D14 1 -0.08896 0.20363 0.21078 0.20770 0.20770 D15 D16 D17 D18 D19 1 0.21485 0.21178 0.21078 0.21793 0.21485 D20 D21 D22 D23 D24 1 -0.09747 -0.09648 -0.08995 -0.08896 -0.08403 D25 D26 D27 D28 D29 1 -0.08304 -0.08403 -0.08995 -0.08304 -0.08896 D30 D31 D32 D33 D34 1 -0.09747 -0.09648 0.20363 0.20770 0.21078 D35 D36 D37 D38 D39 1 0.20770 0.21178 0.21485 0.21078 0.21485 D40 D41 D42 1 0.21793 -0.09747 -0.09648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.00302 0.00000 0.00585 2 R2 0.00411 0.00000 0.00000 0.01384 3 R3 0.00303 0.00000 -0.00086 0.01658 4 R4 -0.05313 -0.00302 0.00000 0.01994 5 R5 0.00000 0.00000 0.00031 0.03632 6 R6 0.58284 0.00000 0.00000 0.03983 7 R7 -0.00411 0.00000 0.00000 0.04138 8 R8 -0.00303 0.00000 0.00000 0.05280 9 R9 -0.05313 0.00302 0.00000 0.05338 10 R10 -0.00303 0.00000 0.00048 0.05984 11 R11 -0.00411 0.00000 0.00000 0.06219 12 R12 0.05313 -0.00302 0.00000 0.06442 13 R13 0.00000 0.00000 0.00000 0.06666 14 R14 0.00411 0.00000 0.00000 0.06759 15 R15 0.00303 0.00000 -0.00012 0.07140 16 R16 -0.58284 0.00000 0.00000 0.07870 17 A1 -0.04556 -0.01084 0.00035 0.08179 18 A2 -0.01595 0.00920 0.00000 0.08210 19 A3 -0.02189 -0.00122 0.00000 0.08290 20 A4 0.00000 0.00000 0.00000 0.08665 21 A5 -0.00663 0.00465 -0.00016 0.09870 22 A6 0.00663 -0.00465 0.00000 0.09898 23 A7 -0.10986 -0.00883 0.00000 0.14858 24 A8 0.04556 0.01084 0.00000 0.14887 25 A9 0.01595 -0.00920 -0.00063 0.15456 26 A10 -0.04291 -0.00998 0.00000 0.16045 27 A11 -0.00076 0.01344 0.00000 0.19276 28 A12 0.02189 0.00122 0.00113 0.30378 29 A13 -0.10986 0.00883 0.00000 0.34436 30 A14 -0.00076 -0.01344 0.00000 0.34436 31 A15 -0.04291 0.00998 0.00000 0.34436 32 A16 0.01595 0.00920 0.00000 0.34443 33 A17 0.04556 -0.01084 0.00000 0.34443 34 A18 0.02189 -0.00122 0.00000 0.34443 35 A19 0.00000 0.00000 -0.00024 0.34503 36 A20 0.00663 0.00465 0.00000 0.34596 37 A21 -0.00663 -0.00465 -0.00468 0.34631 38 A22 -0.04556 0.01084 0.00000 0.38537 39 A23 -0.01595 -0.00920 -0.00246 0.39002 40 A24 -0.02189 0.00122 0.00000 0.40584 41 A25 0.10986 0.00883 0.00000 0.42182 42 A26 0.04291 0.00998 -0.00169 0.48475 43 A27 0.00076 -0.01344 0.000001000.00000 44 A28 0.10986 -0.00883 0.000001000.00000 45 A29 0.04291 -0.00998 0.000001000.00000 46 A30 0.00076 0.01344 0.000001000.00000 47 D1 0.16497 -0.08403 0.000001000.00000 48 D2 0.16355 -0.08304 0.000001000.00000 49 D3 -0.00520 -0.08995 0.000001000.00000 50 D4 -0.00661 -0.08896 0.000001000.00000 51 D5 0.05568 -0.09747 0.000001000.00000 52 D6 0.16497 -0.08403 0.000001000.00000 53 D7 -0.00520 -0.08995 0.000001000.00000 54 D8 0.05426 -0.09648 0.000001000.00000 55 D9 0.16355 -0.08304 0.000001000.00000 56 D10 -0.00661 -0.08896 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00376 0.21078 0.000001000.00000 59 D13 0.01288 0.20770 0.000001000.00000 60 D14 -0.01288 0.20770 0.000001000.00000 61 D15 -0.01664 0.21485 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00376 0.21078 0.000001000.00000 64 D18 0.00000 0.21793 0.000001000.00000 65 D19 0.01664 0.21485 0.000001000.00000 66 D20 -0.05568 -0.09747 0.000001000.00000 67 D21 -0.05426 -0.09648 0.000001000.00000 68 D22 0.00520 -0.08995 0.000001000.00000 69 D23 0.00661 -0.08896 0.000001000.00000 70 D24 -0.16497 -0.08403 0.000001000.00000 71 D25 -0.16355 -0.08304 0.000001000.00000 72 D26 -0.16497 -0.08403 0.000001000.00000 73 D27 0.00520 -0.08995 0.000001000.00000 74 D28 -0.16355 -0.08304 0.000001000.00000 75 D29 0.00661 -0.08896 0.000001000.00000 76 D30 0.05568 -0.09747 0.000001000.00000 77 D31 0.05426 -0.09648 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 0.01288 0.20770 0.000001000.00000 80 D34 -0.00376 0.21078 0.000001000.00000 81 D35 -0.01288 0.20770 0.000001000.00000 82 D36 0.00000 0.21178 0.000001000.00000 83 D37 -0.01664 0.21485 0.000001000.00000 84 D38 0.00376 0.21078 0.000001000.00000 85 D39 0.01664 0.21485 0.000001000.00000 86 D40 0.00000 0.21793 0.000001000.00000 87 D41 -0.05568 -0.09747 0.000001000.00000 88 D42 -0.05426 -0.09648 0.000001000.00000 RFO step: Lambda0=5.851594611D-03 Lambda=-1.44179082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483591 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00001201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00012 0.00000 0.00016 -0.00009 2.61281 R2 2.02619 0.00146 0.00000 0.00423 0.00275 2.02894 R3 2.03556 -0.00192 0.00000 -0.00585 -0.00388 2.03168 R4 2.61290 0.00012 0.00000 0.00012 -0.00009 2.61281 R5 2.03534 -0.00051 0.00000 -0.00045 -0.00045 2.03490 R6 3.99304 0.00164 0.00000 0.01693 0.01719 4.01023 R7 2.02619 0.00146 0.00000 0.00423 0.00275 2.02894 R8 2.03556 -0.00192 0.00000 -0.00585 -0.00388 2.03168 R9 2.61290 0.00012 0.00000 0.00016 -0.00009 2.61281 R10 2.03556 -0.00192 0.00000 -0.00585 -0.00388 2.03168 R11 2.02619 0.00146 0.00000 0.00423 0.00275 2.02894 R12 2.61290 0.00012 0.00000 0.00012 -0.00009 2.61281 R13 2.03534 -0.00051 0.00000 -0.00045 -0.00045 2.03490 R14 2.02619 0.00146 0.00000 0.00423 0.00275 2.02894 R15 2.03556 -0.00192 0.00000 -0.00585 -0.00388 2.03168 R16 3.99304 0.00164 0.00000 0.01693 0.01719 4.01023 A1 2.08829 -0.00020 0.00000 -0.00123 0.00036 2.08865 A2 2.06879 0.00019 0.00000 0.00352 0.00232 2.07111 A3 1.99692 0.00009 0.00000 0.00165 0.00128 1.99820 A4 2.11508 0.00089 0.00000 0.00403 0.00473 2.11981 A5 2.05178 -0.00043 0.00000 0.00070 0.00024 2.05202 A6 2.05178 -0.00043 0.00000 0.00065 0.00024 2.05202 A7 1.81262 -0.00018 0.00000 -0.00289 -0.00285 1.80977 A8 2.08829 -0.00020 0.00000 -0.00111 0.00036 2.08865 A9 2.06879 0.00019 0.00000 0.00341 0.00232 2.07111 A10 1.76362 0.00035 0.00000 -0.00068 -0.00032 1.76330 A11 1.60646 -0.00029 0.00000 -0.00365 -0.00430 1.60216 A12 1.99692 0.00009 0.00000 0.00167 0.00128 1.99820 A13 1.81262 -0.00018 0.00000 -0.00279 -0.00285 1.80977 A14 1.60646 -0.00029 0.00000 -0.00380 -0.00430 1.60216 A15 1.76362 0.00035 0.00000 -0.00057 -0.00032 1.76330 A16 2.06879 0.00019 0.00000 0.00352 0.00232 2.07111 A17 2.08829 -0.00020 0.00000 -0.00123 0.00036 2.08865 A18 1.99692 0.00009 0.00000 0.00165 0.00128 1.99820 A19 2.11508 0.00089 0.00000 0.00403 0.00473 2.11981 A20 2.05178 -0.00043 0.00000 0.00070 0.00024 2.05202 A21 2.05178 -0.00043 0.00000 0.00065 0.00024 2.05202 A22 2.08829 -0.00020 0.00000 -0.00111 0.00036 2.08865 A23 2.06879 0.00019 0.00000 0.00341 0.00232 2.07111 A24 1.99692 0.00009 0.00000 0.00167 0.00128 1.99820 A25 1.81262 -0.00018 0.00000 -0.00279 -0.00285 1.80977 A26 1.76362 0.00035 0.00000 -0.00057 -0.00032 1.76330 A27 1.60646 -0.00029 0.00000 -0.00380 -0.00430 1.60216 A28 1.81262 -0.00018 0.00000 -0.00289 -0.00285 1.80977 A29 1.76362 0.00035 0.00000 -0.00068 -0.00032 1.76330 A30 1.60646 -0.00029 0.00000 -0.00365 -0.00430 1.60216 D1 3.06500 0.00008 0.00000 -0.00020 0.00105 3.06606 D2 0.31088 0.00009 0.00000 -0.01579 -0.01429 0.29659 D3 -0.62975 0.00026 0.00000 0.00805 0.00931 -0.62044 D4 2.89931 0.00026 0.00000 -0.00754 -0.00604 2.89328 D5 -1.11787 0.00013 0.00000 -0.00420 -0.00329 -1.12116 D6 -3.06500 -0.00008 0.00000 -0.00076 -0.00105 -3.06606 D7 0.62975 -0.00026 0.00000 -0.00907 -0.00931 0.62044 D8 1.63625 0.00013 0.00000 0.01140 0.01205 1.64830 D9 -0.31088 -0.00009 0.00000 0.01484 0.01429 -0.29659 D10 -2.89931 -0.00026 0.00000 0.00653 0.00604 -2.89328 D11 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D12 2.09565 0.00007 0.00000 0.00316 0.00061 2.09627 D13 -2.17403 0.00014 0.00000 0.00390 0.00089 -2.17314 D14 2.17403 -0.00014 0.00000 -0.00154 -0.00089 2.17314 D15 -2.01350 -0.00007 0.00000 0.00046 -0.00028 -2.01378 D16 0.00000 0.00000 0.00000 0.00120 0.00000 0.00000 D17 -2.09565 -0.00007 0.00000 -0.00077 -0.00061 -2.09627 D18 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D19 2.01350 0.00007 0.00000 0.00198 0.00028 2.01378 D20 1.11787 -0.00013 0.00000 0.00309 0.00329 1.12116 D21 -1.63625 -0.00013 0.00000 -0.01250 -0.01205 -1.64830 D22 -0.62975 0.00026 0.00000 0.00805 0.00931 -0.62044 D23 2.89931 0.00026 0.00000 -0.00754 -0.00604 2.89328 D24 3.06500 0.00008 0.00000 -0.00020 0.00105 3.06606 D25 0.31088 0.00009 0.00000 -0.01579 -0.01429 0.29659 D26 -3.06500 -0.00008 0.00000 -0.00076 -0.00105 -3.06606 D27 0.62975 -0.00026 0.00000 -0.00907 -0.00931 0.62044 D28 -0.31088 -0.00009 0.00000 0.01484 0.01429 -0.29659 D29 -2.89931 -0.00026 0.00000 0.00653 0.00604 -2.89328 D30 1.11787 -0.00013 0.00000 0.00309 0.00329 1.12116 D31 -1.63625 -0.00013 0.00000 -0.01250 -0.01205 -1.64830 D32 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D33 2.17403 -0.00014 0.00000 -0.00154 -0.00089 2.17314 D34 -2.09565 -0.00007 0.00000 -0.00077 -0.00061 -2.09627 D35 -2.17403 0.00014 0.00000 0.00390 0.00089 -2.17314 D36 0.00000 0.00000 0.00000 0.00120 0.00000 0.00000 D37 2.01350 0.00007 0.00000 0.00198 0.00028 2.01378 D38 2.09565 0.00007 0.00000 0.00316 0.00061 2.09627 D39 -2.01350 -0.00007 0.00000 0.00046 -0.00028 -2.01378 D40 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D41 -1.11787 0.00013 0.00000 -0.00420 -0.00329 -1.12116 D42 1.63625 0.00013 0.00000 0.01140 0.01205 1.64830 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.019662 0.001800 NO RMS Displacement 0.004588 0.001200 NO Predicted change in Energy=-6.549887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282705 -1.989602 -0.109182 2 6 0 -1.116785 -0.836129 -0.853263 3 6 0 -0.527998 0.292354 -0.313316 4 6 0 -1.872012 0.874236 1.222405 5 6 0 -2.875346 -0.074771 1.156137 6 6 0 -2.626719 -1.407720 1.426540 7 1 0 -3.409919 -2.130977 1.299001 8 1 0 -1.912640 -1.654307 2.191504 9 1 0 -3.745798 0.160452 0.567472 10 1 0 -1.111256 0.768785 1.974744 11 1 0 -2.080484 1.888743 0.939414 12 1 0 -0.476277 1.194211 -0.893615 13 1 0 0.275469 0.168411 0.390219 14 1 0 -1.746843 -0.704983 -1.716611 15 1 0 -1.805712 -2.825508 -0.534028 16 1 0 -0.525916 -2.254680 0.606979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382637 0.000000 3 C 2.412172 1.382637 0.000000 4 C 3.212783 2.793585 2.122121 0.000000 5 C 2.793585 2.776670 2.793585 1.382637 0.000000 6 C 2.122121 2.793585 3.212783 2.412172 1.382637 7 H 2.554996 3.401078 4.096042 3.376733 2.129357 8 H 2.408816 3.251677 3.461335 2.708197 2.119839 9 H 3.338775 3.150138 3.338775 2.109384 1.076821 10 H 3.461335 3.251677 2.408816 1.075120 2.119839 11 H 4.096042 3.401078 2.554996 1.073671 2.129357 12 H 3.376733 2.129357 1.073671 2.554996 3.401078 13 H 2.708197 2.119839 1.075120 2.408816 3.251677 14 H 2.109384 1.076821 2.109384 3.338775 3.150138 15 H 1.073671 2.129357 3.376733 4.096042 3.401078 16 H 1.075120 2.119839 2.708197 3.461335 3.251677 6 7 8 9 10 6 C 0.000000 7 H 1.073671 0.000000 8 H 1.075120 1.807102 0.000000 9 H 2.109384 2.428703 3.048163 0.000000 10 H 2.708197 3.761529 2.561362 3.048163 0.000000 11 H 3.376733 4.249099 3.761529 2.428703 1.807102 12 H 4.096042 4.946786 4.437922 3.727358 2.968446 13 H 3.461335 4.437922 3.369681 4.025179 2.189560 14 H 3.338775 3.727358 4.025179 3.156237 4.025179 15 H 2.554996 2.532953 2.968446 3.727358 4.437922 16 H 2.408816 2.968446 2.189560 4.025179 3.369681 11 12 13 14 15 11 H 0.000000 12 H 2.532953 0.000000 13 H 2.968446 1.807102 0.000000 14 H 3.727358 2.428703 3.048163 0.000000 15 H 4.946786 4.249099 3.761529 2.428703 0.000000 16 H 4.437922 3.761529 2.561362 3.048163 1.807102 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 1.206086 1.061061 0.177838 2 6 0 0.000000 1.388335 -0.413714 3 6 0 -1.206086 1.061061 0.177838 4 6 0 -1.206086 -1.061061 0.177838 5 6 0 0.000000 -1.388335 -0.413714 6 6 0 1.206086 -1.061061 0.177838 7 1 0 2.124550 -1.266476 -0.338881 8 1 0 1.280681 -1.094780 1.249837 9 1 0 0.000000 -1.578118 -1.473679 10 1 0 -1.280681 -1.094780 1.249837 11 1 0 -2.124550 -1.266476 -0.338881 12 1 0 -2.124550 1.266476 -0.338881 13 1 0 -1.280681 1.094780 1.249837 14 1 0 0.000000 1.578118 -1.473679 15 1 0 2.124550 1.266476 -0.338881 16 1 0 1.280681 1.094780 1.249837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370779 3.7891438 2.3923413 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1411153409 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602723764 A.U. after 9 cycles Convg = 0.3110D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001387444 0.000006678 -0.000532167 2 6 0.000618311 -0.000253095 -0.000543311 3 6 0.001083675 -0.000911808 -0.000450003 4 6 -0.000514862 -0.000219731 0.001376548 5 6 -0.000463647 0.000215332 0.000692976 6 6 -0.000211093 0.000698755 0.001294384 7 1 -0.000503705 0.000086269 0.000114048 8 1 -0.000027883 0.000059703 -0.000661689 9 1 0.000733673 -0.000289427 -0.000522950 10 1 -0.000092807 -0.000136601 -0.000644129 11 1 -0.000450118 0.000248295 0.000099554 12 1 0.000088472 0.000015115 -0.000515860 13 1 -0.000656242 0.000107335 -0.000000326 14 1 -0.000434786 0.000216450 0.000812177 15 1 0.000034886 -0.000146910 -0.000501366 16 1 -0.000591319 0.000303639 -0.000017886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387444 RMS 0.000558504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001208240 RMS 0.000302075 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.00585 0.01389 0.01506 0.01981 0.03112 Eigenvalues --- 0.03992 0.04109 0.05272 0.05341 0.05956 Eigenvalues --- 0.06240 0.06430 0.06642 0.06750 0.07126 Eigenvalues --- 0.07864 0.08021 0.08202 0.08288 0.08672 Eigenvalues --- 0.09791 0.09874 0.14945 0.14970 0.15296 Eigenvalues --- 0.15996 0.19273 0.28582 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34500 Eigenvalues --- 0.34596 0.34909 0.37830 0.38547 0.40595 Eigenvalues --- 0.42194 0.462951000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01085 0.00928 -0.00121 0.00000 A5 A6 A7 A8 A9 1 0.00445 -0.00445 -0.00879 0.01085 -0.00928 A10 A11 A12 A13 A14 1 -0.01004 0.01348 0.00121 0.00879 -0.01348 A15 A16 A17 A18 A19 1 0.01004 0.00928 -0.01085 -0.00121 0.00000 A20 A21 A22 A23 A24 1 0.00445 -0.00445 0.01085 -0.00928 0.00121 A25 A26 A27 A28 A29 1 0.00879 0.01004 -0.01348 -0.00879 -0.01004 A30 D1 D2 D3 D4 1 0.01348 -0.08392 -0.08302 -0.08979 -0.08889 D5 D6 D7 D8 D9 1 -0.09742 -0.08392 -0.08979 -0.09651 -0.08302 D10 D11 D12 D13 D14 1 -0.08889 0.20359 0.21079 0.20772 0.20772 D15 D16 D17 D18 D19 1 0.21493 0.21185 0.21079 0.21800 0.21493 D20 D21 D22 D23 D24 1 -0.09742 -0.09651 -0.08979 -0.08889 -0.08392 D25 D26 D27 D28 D29 1 -0.08302 -0.08392 -0.08979 -0.08302 -0.08889 D30 D31 D32 D33 D34 1 -0.09742 -0.09651 0.20359 0.20772 0.21079 D35 D36 D37 D38 D39 1 0.20772 0.21185 0.21493 0.21079 0.21493 D40 D41 D42 1 0.21800 -0.09742 -0.09651 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 0.00301 0.00000 0.00585 2 R2 0.00411 0.00000 0.00000 0.01389 3 R3 0.00303 0.00000 0.00054 0.01506 4 R4 -0.05312 -0.00301 0.00000 0.01981 5 R5 0.00000 0.00000 0.00051 0.03112 6 R6 0.58293 0.00000 0.00000 0.03992 7 R7 -0.00411 0.00000 0.00000 0.04109 8 R8 -0.00303 0.00000 0.00000 0.05272 9 R9 -0.05312 0.00301 0.00000 0.05341 10 R10 -0.00303 0.00000 0.00045 0.05956 11 R11 -0.00411 0.00000 0.00000 0.06240 12 R12 0.05312 -0.00301 0.00000 0.06430 13 R13 0.00000 0.00000 0.00000 0.06642 14 R14 0.00411 0.00000 0.00000 0.06750 15 R15 0.00303 0.00000 -0.00019 0.07126 16 R16 -0.58293 0.00000 0.00000 0.07864 17 A1 -0.04516 -0.01085 0.00034 0.08021 18 A2 -0.01538 0.00928 0.00000 0.08202 19 A3 -0.02153 -0.00121 0.00000 0.08288 20 A4 0.00000 0.00000 0.00000 0.08672 21 A5 -0.00671 0.00445 -0.00013 0.09791 22 A6 0.00671 -0.00445 0.00000 0.09874 23 A7 -0.10986 -0.00879 0.00000 0.14945 24 A8 0.04516 0.01085 0.00000 0.14970 25 A9 0.01538 -0.00928 -0.00122 0.15296 26 A10 -0.04301 -0.01004 0.00000 0.15996 27 A11 -0.00048 0.01348 0.00000 0.19273 28 A12 0.02153 0.00121 0.00083 0.28582 29 A13 -0.10986 0.00879 0.00000 0.34436 30 A14 -0.00048 -0.01348 0.00000 0.34436 31 A15 -0.04301 0.01004 0.00000 0.34436 32 A16 0.01538 0.00928 0.00000 0.34443 33 A17 0.04516 -0.01085 0.00000 0.34443 34 A18 0.02153 -0.00121 0.00000 0.34443 35 A19 0.00000 0.00000 -0.00024 0.34500 36 A20 0.00671 0.00445 0.00000 0.34596 37 A21 -0.00671 -0.00445 -0.00113 0.34909 38 A22 -0.04516 0.01085 -0.00087 0.37830 39 A23 -0.01538 -0.00928 0.00000 0.38547 40 A24 -0.02153 0.00121 0.00000 0.40595 41 A25 0.10986 0.00879 0.00000 0.42194 42 A26 0.04301 0.01004 -0.00168 0.46295 43 A27 0.00048 -0.01348 0.000001000.00000 44 A28 0.10986 -0.00879 0.000001000.00000 45 A29 0.04301 -0.01004 0.000001000.00000 46 A30 0.00048 0.01348 0.000001000.00000 47 D1 0.16502 -0.08392 0.000001000.00000 48 D2 0.16365 -0.08302 0.000001000.00000 49 D3 -0.00543 -0.08979 0.000001000.00000 50 D4 -0.00679 -0.08889 0.000001000.00000 51 D5 0.05546 -0.09742 0.000001000.00000 52 D6 0.16502 -0.08392 0.000001000.00000 53 D7 -0.00543 -0.08979 0.000001000.00000 54 D8 0.05409 -0.09651 0.000001000.00000 55 D9 0.16365 -0.08302 0.000001000.00000 56 D10 -0.00679 -0.08889 0.000001000.00000 57 D11 0.00000 0.20359 0.000001000.00000 58 D12 -0.00358 0.21079 0.000001000.00000 59 D13 0.01294 0.20772 0.000001000.00000 60 D14 -0.01294 0.20772 0.000001000.00000 61 D15 -0.01652 0.21493 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00358 0.21079 0.000001000.00000 64 D18 0.00000 0.21800 0.000001000.00000 65 D19 0.01652 0.21493 0.000001000.00000 66 D20 -0.05546 -0.09742 0.000001000.00000 67 D21 -0.05409 -0.09651 0.000001000.00000 68 D22 0.00543 -0.08979 0.000001000.00000 69 D23 0.00679 -0.08889 0.000001000.00000 70 D24 -0.16502 -0.08392 0.000001000.00000 71 D25 -0.16365 -0.08302 0.000001000.00000 72 D26 -0.16502 -0.08392 0.000001000.00000 73 D27 0.00543 -0.08979 0.000001000.00000 74 D28 -0.16365 -0.08302 0.000001000.00000 75 D29 0.00679 -0.08889 0.000001000.00000 76 D30 0.05546 -0.09742 0.000001000.00000 77 D31 0.05409 -0.09651 0.000001000.00000 78 D32 0.00000 0.20359 0.000001000.00000 79 D33 0.01294 0.20772 0.000001000.00000 80 D34 -0.00358 0.21079 0.000001000.00000 81 D35 -0.01294 0.20772 0.000001000.00000 82 D36 0.00000 0.21185 0.000001000.00000 83 D37 -0.01652 0.21493 0.000001000.00000 84 D38 0.00358 0.21079 0.000001000.00000 85 D39 0.01652 0.21493 0.000001000.00000 86 D40 0.00000 0.21800 0.000001000.00000 87 D41 -0.05546 -0.09742 0.000001000.00000 88 D42 -0.05409 -0.09651 0.000001000.00000 RFO step: Lambda0=5.847614401D-03 Lambda=-5.71061853D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267053 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61281 -0.00052 0.00000 -0.00163 -0.00165 2.61116 R2 2.02894 0.00030 0.00000 0.00047 0.00033 2.02927 R3 2.03168 -0.00050 0.00000 -0.00140 -0.00121 2.03047 R4 2.61281 -0.00052 0.00000 -0.00163 -0.00165 2.61116 R5 2.03490 -0.00037 0.00000 -0.00029 -0.00029 2.03461 R6 4.01023 0.00121 0.00000 0.01784 0.01787 4.02810 R7 2.02894 0.00030 0.00000 0.00047 0.00033 2.02927 R8 2.03168 -0.00050 0.00000 -0.00140 -0.00121 2.03047 R9 2.61281 -0.00052 0.00000 -0.00163 -0.00165 2.61116 R10 2.03168 -0.00050 0.00000 -0.00140 -0.00121 2.03047 R11 2.02894 0.00030 0.00000 0.00047 0.00033 2.02927 R12 2.61281 -0.00052 0.00000 -0.00163 -0.00165 2.61116 R13 2.03490 -0.00037 0.00000 -0.00029 -0.00029 2.03461 R14 2.02894 0.00030 0.00000 0.00047 0.00033 2.02927 R15 2.03168 -0.00050 0.00000 -0.00140 -0.00121 2.03047 R16 4.01023 0.00121 0.00000 0.01784 0.01787 4.02810 A1 2.08865 -0.00026 0.00000 -0.00170 -0.00157 2.08709 A2 2.07111 0.00015 0.00000 0.00338 0.00325 2.07436 A3 1.99820 0.00011 0.00000 0.00256 0.00252 2.00072 A4 2.11981 0.00020 0.00000 -0.00063 -0.00057 2.11923 A5 2.05202 -0.00013 0.00000 0.00158 0.00154 2.05356 A6 2.05202 -0.00013 0.00000 0.00158 0.00154 2.05356 A7 1.80977 0.00001 0.00000 -0.00249 -0.00249 1.80728 A8 2.08865 -0.00026 0.00000 -0.00169 -0.00157 2.08709 A9 2.07111 0.00015 0.00000 0.00337 0.00325 2.07436 A10 1.76330 0.00026 0.00000 -0.00133 -0.00130 1.76201 A11 1.60216 -0.00027 0.00000 -0.00395 -0.00400 1.59817 A12 1.99820 0.00011 0.00000 0.00257 0.00252 2.00072 A13 1.80977 0.00001 0.00000 -0.00248 -0.00249 1.80728 A14 1.60216 -0.00027 0.00000 -0.00396 -0.00400 1.59817 A15 1.76330 0.00026 0.00000 -0.00132 -0.00130 1.76201 A16 2.07111 0.00015 0.00000 0.00338 0.00325 2.07436 A17 2.08865 -0.00026 0.00000 -0.00170 -0.00157 2.08709 A18 1.99820 0.00011 0.00000 0.00256 0.00252 2.00072 A19 2.11981 0.00020 0.00000 -0.00063 -0.00057 2.11923 A20 2.05202 -0.00013 0.00000 0.00158 0.00154 2.05356 A21 2.05202 -0.00013 0.00000 0.00158 0.00154 2.05356 A22 2.08865 -0.00026 0.00000 -0.00169 -0.00157 2.08709 A23 2.07111 0.00015 0.00000 0.00337 0.00325 2.07436 A24 1.99820 0.00011 0.00000 0.00257 0.00252 2.00072 A25 1.80977 0.00001 0.00000 -0.00248 -0.00249 1.80728 A26 1.76330 0.00026 0.00000 -0.00132 -0.00130 1.76201 A27 1.60216 -0.00027 0.00000 -0.00396 -0.00400 1.59817 A28 1.80977 0.00001 0.00000 -0.00249 -0.00249 1.80728 A29 1.76330 0.00026 0.00000 -0.00133 -0.00130 1.76201 A30 1.60216 -0.00027 0.00000 -0.00395 -0.00400 1.59817 D1 3.06606 0.00008 0.00000 0.00129 0.00140 3.06746 D2 0.29659 0.00031 0.00000 -0.00670 -0.00656 0.29003 D3 -0.62044 0.00012 0.00000 0.01055 0.01067 -0.60977 D4 2.89328 0.00036 0.00000 0.00257 0.00271 2.89598 D5 -1.12116 0.00014 0.00000 -0.00562 -0.00553 -1.12669 D6 -3.06606 -0.00008 0.00000 -0.00138 -0.00140 -3.06746 D7 0.62044 -0.00012 0.00000 -0.01065 -0.01067 0.60977 D8 1.64830 -0.00010 0.00000 0.00237 0.00243 1.65073 D9 -0.29659 -0.00031 0.00000 0.00661 0.00656 -0.29003 D10 -2.89328 -0.00036 0.00000 -0.00266 -0.00271 -2.89598 D11 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D12 2.09627 0.00008 0.00000 0.00201 0.00177 2.09804 D13 -2.17314 0.00016 0.00000 0.00356 0.00328 -2.16986 D14 2.17314 -0.00016 0.00000 -0.00334 -0.00328 2.16986 D15 -2.01378 -0.00009 0.00000 -0.00144 -0.00151 -2.01529 D16 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D17 -2.09627 -0.00008 0.00000 -0.00178 -0.00177 -2.09804 D18 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D19 2.01378 0.00009 0.00000 0.00167 0.00151 2.01529 D20 1.12116 -0.00014 0.00000 0.00552 0.00553 1.12669 D21 -1.64830 0.00010 0.00000 -0.00247 -0.00243 -1.65073 D22 -0.62044 0.00012 0.00000 0.01055 0.01067 -0.60977 D23 2.89328 0.00036 0.00000 0.00257 0.00271 2.89598 D24 3.06606 0.00008 0.00000 0.00129 0.00140 3.06746 D25 0.29659 0.00031 0.00000 -0.00670 -0.00656 0.29003 D26 -3.06606 -0.00008 0.00000 -0.00138 -0.00140 -3.06746 D27 0.62044 -0.00012 0.00000 -0.01065 -0.01067 0.60977 D28 -0.29659 -0.00031 0.00000 0.00661 0.00656 -0.29003 D29 -2.89328 -0.00036 0.00000 -0.00266 -0.00271 -2.89598 D30 1.12116 -0.00014 0.00000 0.00552 0.00553 1.12669 D31 -1.64830 0.00010 0.00000 -0.00247 -0.00243 -1.65073 D32 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D33 2.17314 -0.00016 0.00000 -0.00334 -0.00328 2.16986 D34 -2.09627 -0.00008 0.00000 -0.00178 -0.00177 -2.09804 D35 -2.17314 0.00016 0.00000 0.00356 0.00328 -2.16986 D36 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D37 2.01378 0.00009 0.00000 0.00167 0.00151 2.01529 D38 2.09627 0.00008 0.00000 0.00201 0.00177 2.09804 D39 -2.01378 -0.00009 0.00000 -0.00144 -0.00151 -2.01529 D40 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 D41 -1.12116 0.00014 0.00000 -0.00562 -0.00553 -1.12669 D42 1.64830 -0.00010 0.00000 0.00237 0.00243 1.65073 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.007946 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-2.854491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278686 -1.990171 -0.111982 2 6 0 -1.116624 -0.836310 -0.854686 3 6 0 -0.524577 0.289976 -0.315954 4 6 0 -1.874579 0.874451 1.226610 5 6 0 -2.876682 -0.074304 1.156423 6 6 0 -2.628688 -1.405697 1.430583 7 1 0 -3.412157 -2.128522 1.300801 8 1 0 -1.912315 -1.653563 2.192077 9 1 0 -3.747704 0.161220 0.569005 10 1 0 -1.111404 0.768097 1.975446 11 1 0 -2.083642 1.888417 0.941463 12 1 0 -0.475137 1.192025 -0.896477 13 1 0 0.275844 0.167497 0.390323 14 1 0 -1.745548 -0.705601 -1.718735 15 1 0 -1.803652 -2.824915 -0.537139 16 1 0 -0.525068 -2.254163 0.606955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381764 0.000000 3 C 2.410261 1.381764 0.000000 4 C 3.217604 2.798748 2.131577 0.000000 5 C 2.798748 2.779031 2.798748 1.381764 0.000000 6 C 2.131577 2.798748 3.217604 2.410261 1.381764 7 H 2.562575 3.403734 4.098920 3.374537 2.127767 8 H 2.413188 3.253274 3.463146 2.706364 2.120529 9 H 3.344888 3.153496 3.344888 2.109440 1.076667 10 H 3.463146 3.253274 2.413188 1.074478 2.120529 11 H 4.098920 3.403734 2.562575 1.073845 2.127767 12 H 3.374537 2.127767 1.073845 2.562575 3.403734 13 H 2.706364 2.120529 1.074478 2.413188 3.253274 14 H 2.109440 1.076667 2.109440 3.344888 3.153496 15 H 1.073845 2.127767 3.374537 4.098920 3.403734 16 H 1.074478 2.120529 2.706364 3.463146 3.253274 6 7 8 9 10 6 C 0.000000 7 H 1.073845 0.000000 8 H 1.074478 1.808172 0.000000 9 H 2.109440 2.427146 3.049008 0.000000 10 H 2.706364 3.760188 2.559849 3.049008 0.000000 11 H 3.374537 4.246160 3.760188 2.427146 1.808172 12 H 4.098920 4.947742 4.438696 3.730937 2.971951 13 H 3.463146 4.438696 3.369067 4.027518 2.190385 14 H 3.344888 3.730937 4.027518 3.161292 4.027518 15 H 2.562575 2.539739 2.971951 3.730937 4.438696 16 H 2.413188 2.971951 2.190385 4.027518 3.369067 11 12 13 14 15 11 H 0.000000 12 H 2.539739 0.000000 13 H 2.971951 1.808172 0.000000 14 H 3.730937 2.427146 3.049008 0.000000 15 H 4.947742 4.246160 3.760188 2.427146 0.000000 16 H 4.438696 3.760188 2.559849 3.049008 1.808172 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 1.205130 1.065788 0.178588 2 6 0 0.000000 1.389516 -0.414820 3 6 0 -1.205130 1.065788 0.178588 4 6 0 -1.205130 -1.065788 0.178588 5 6 0 0.000000 -1.389516 -0.414820 6 6 0 1.205130 -1.065788 0.178588 7 1 0 2.123080 -1.269870 -0.339932 8 1 0 1.279924 -1.095193 1.250056 9 1 0 0.000000 -1.580646 -1.474386 10 1 0 -1.279924 -1.095193 1.250056 11 1 0 -2.123080 -1.269870 -0.339932 12 1 0 -2.123080 1.269870 -0.339932 13 1 0 -1.279924 1.095193 1.250056 14 1 0 0.000000 1.580646 -1.474386 15 1 0 2.123080 1.269870 -0.339932 16 1 0 1.279924 1.095193 1.250056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5411303 3.7704864 2.3870054 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0035607566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602757645 A.U. after 8 cycles Convg = 0.6912D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079464 -0.000383937 -0.000633201 2 6 0.001255557 -0.000426849 -0.000129685 3 6 0.000129841 0.000248925 -0.000689814 4 6 -0.000520186 0.000530350 0.000052932 5 6 -0.000018812 0.000124881 0.001326459 6 6 -0.000729491 -0.000102512 0.000109545 7 1 -0.000221501 -0.000041760 0.000302378 8 1 0.000079192 0.000093778 -0.000297618 9 1 0.000763565 -0.000305665 -0.000593957 10 1 -0.000007586 -0.000168608 -0.000274146 11 1 -0.000137403 0.000212524 0.000279630 12 1 0.000302963 0.000021870 -0.000223549 13 1 -0.000311358 -0.000037092 0.000072956 14 1 -0.000499603 0.000241215 0.000849387 15 1 0.000218864 -0.000232414 -0.000200801 16 1 -0.000224579 0.000225294 0.000049484 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326459 RMS 0.000428456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000846367 RMS 0.000238950 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 --- 0.00584 0.01352 0.01394 0.01975 0.02096 Eigenvalues --- 0.04003 0.04097 0.05270 0.05343 0.06171 Eigenvalues --- 0.06255 0.06420 0.06614 0.06742 0.07138 Eigenvalues --- 0.07860 0.07981 0.08197 0.08286 0.08675 Eigenvalues --- 0.09725 0.09845 0.14982 0.15004 0.15342 Eigenvalues --- 0.15955 0.19245 0.27530 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34498 Eigenvalues --- 0.34596 0.34885 0.37310 0.38568 0.40591 Eigenvalues --- 0.42202 0.454231000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01085 0.00932 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00436 -0.00436 -0.00880 0.01085 -0.00932 A10 A11 A12 A13 A14 1 -0.01009 0.01353 0.00119 0.00880 -0.01353 A15 A16 A17 A18 A19 1 0.01009 0.00932 -0.01085 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00436 -0.00436 0.01085 -0.00932 0.00119 A25 A26 A27 A28 A29 1 0.00880 0.01009 -0.01353 -0.00880 -0.01009 A30 D1 D2 D3 D4 1 0.01353 -0.08371 -0.08284 -0.08956 -0.08869 D5 D6 D7 D8 D9 1 -0.09726 -0.08371 -0.08956 -0.09639 -0.08284 D10 D11 D12 D13 D14 1 -0.08869 0.20363 0.21087 0.20781 0.20781 D15 D16 D17 D18 D19 1 0.21506 0.21200 0.21087 0.21812 0.21506 D20 D21 D22 D23 D24 1 -0.09726 -0.09639 -0.08956 -0.08869 -0.08371 D25 D26 D27 D28 D29 1 -0.08284 -0.08371 -0.08956 -0.08284 -0.08869 D30 D31 D32 D33 D34 1 -0.09726 -0.09639 0.20363 0.20781 0.21087 D35 D36 D37 D38 D39 1 0.20781 0.21200 0.21506 0.21087 0.21506 D40 D41 D42 1 0.21812 -0.09726 -0.09639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00302 0.00000 0.00584 2 R2 0.00411 0.00000 0.00033 0.01352 3 R3 0.00303 0.00000 0.00000 0.01394 4 R4 -0.05315 -0.00302 0.00000 0.01975 5 R5 0.00000 0.00000 -0.00061 0.02096 6 R6 0.58284 0.00000 0.00000 0.04003 7 R7 -0.00411 0.00000 0.00000 0.04097 8 R8 -0.00303 0.00000 0.00000 0.05270 9 R9 -0.05315 0.00302 0.00000 0.05343 10 R10 -0.00303 0.00000 -0.00015 0.06171 11 R11 -0.00411 0.00000 0.00000 0.06255 12 R12 0.05315 -0.00302 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06614 14 R14 0.00411 0.00000 0.00000 0.06742 15 R15 0.00303 0.00000 -0.00007 0.07138 16 R16 -0.58284 0.00000 0.00000 0.07860 17 A1 -0.04464 -0.01085 0.00011 0.07981 18 A2 -0.01485 0.00932 0.00000 0.08197 19 A3 -0.02117 -0.00119 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08675 21 A5 -0.00680 0.00436 0.00002 0.09725 22 A6 0.00680 -0.00436 0.00000 0.09845 23 A7 -0.10990 -0.00880 0.00000 0.14982 24 A8 0.04464 0.01085 0.00000 0.15004 25 A9 0.01485 -0.00932 0.00001 0.15342 26 A10 -0.04307 -0.01009 0.00000 0.15955 27 A11 -0.00034 0.01353 0.00000 0.19245 28 A12 0.02117 0.00119 0.00158 0.27530 29 A13 -0.10990 0.00880 0.00000 0.34436 30 A14 -0.00034 -0.01353 0.00000 0.34436 31 A15 -0.04307 0.01009 0.00000 0.34436 32 A16 0.01485 0.00932 0.00000 0.34443 33 A17 0.04464 -0.01085 0.00000 0.34443 34 A18 0.02117 -0.00119 0.00000 0.34443 35 A19 0.00000 0.00000 -0.00008 0.34498 36 A20 0.00680 0.00436 0.00000 0.34596 37 A21 -0.00680 -0.00436 -0.00045 0.34885 38 A22 -0.04464 0.01085 -0.00128 0.37310 39 A23 -0.01485 -0.00932 0.00000 0.38568 40 A24 -0.02117 0.00119 0.00000 0.40591 41 A25 0.10990 0.00880 0.00000 0.42202 42 A26 0.04307 0.01009 -0.00041 0.45423 43 A27 0.00034 -0.01353 0.000001000.00000 44 A28 0.10990 -0.00880 0.000001000.00000 45 A29 0.04307 -0.01009 0.000001000.00000 46 A30 0.00034 0.01353 0.000001000.00000 47 D1 0.16512 -0.08371 0.000001000.00000 48 D2 0.16377 -0.08284 0.000001000.00000 49 D3 -0.00556 -0.08956 0.000001000.00000 50 D4 -0.00692 -0.08869 0.000001000.00000 51 D5 0.05566 -0.09726 0.000001000.00000 52 D6 0.16512 -0.08371 0.000001000.00000 53 D7 -0.00556 -0.08956 0.000001000.00000 54 D8 0.05430 -0.09639 0.000001000.00000 55 D9 0.16377 -0.08284 0.000001000.00000 56 D10 -0.00692 -0.08869 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00351 0.21087 0.000001000.00000 59 D13 0.01285 0.20781 0.000001000.00000 60 D14 -0.01285 0.20781 0.000001000.00000 61 D15 -0.01636 0.21506 0.000001000.00000 62 D16 0.00000 0.21200 0.000001000.00000 63 D17 0.00351 0.21087 0.000001000.00000 64 D18 0.00000 0.21812 0.000001000.00000 65 D19 0.01636 0.21506 0.000001000.00000 66 D20 -0.05566 -0.09726 0.000001000.00000 67 D21 -0.05430 -0.09639 0.000001000.00000 68 D22 0.00556 -0.08956 0.000001000.00000 69 D23 0.00692 -0.08869 0.000001000.00000 70 D24 -0.16512 -0.08371 0.000001000.00000 71 D25 -0.16377 -0.08284 0.000001000.00000 72 D26 -0.16512 -0.08371 0.000001000.00000 73 D27 0.00556 -0.08956 0.000001000.00000 74 D28 -0.16377 -0.08284 0.000001000.00000 75 D29 0.00692 -0.08869 0.000001000.00000 76 D30 0.05566 -0.09726 0.000001000.00000 77 D31 0.05430 -0.09639 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 0.01285 0.20781 0.000001000.00000 80 D34 -0.00351 0.21087 0.000001000.00000 81 D35 -0.01285 0.20781 0.000001000.00000 82 D36 0.00000 0.21200 0.000001000.00000 83 D37 -0.01636 0.21506 0.000001000.00000 84 D38 0.00351 0.21087 0.000001000.00000 85 D39 0.01636 0.21506 0.000001000.00000 86 D40 0.00000 0.21812 0.000001000.00000 87 D41 -0.05566 -0.09726 0.000001000.00000 88 D42 -0.05430 -0.09639 0.000001000.00000 RFO step: Lambda0=5.836561390D-03 Lambda=-4.08737067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307198 RMS(Int)= 0.00001055 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61116 0.00006 0.00000 0.00003 -0.00028 2.61087 R2 2.02927 0.00015 0.00000 0.00020 -0.00167 2.02761 R3 2.03047 -0.00018 0.00000 -0.00056 0.00193 2.03239 R4 2.61116 0.00006 0.00000 -0.00001 -0.00028 2.61087 R5 2.03461 -0.00036 0.00000 -0.00056 -0.00056 2.03404 R6 4.02810 0.00063 0.00000 0.01097 0.01130 4.03940 R7 2.02927 0.00015 0.00000 0.00020 -0.00167 2.02761 R8 2.03047 -0.00018 0.00000 -0.00056 0.00193 2.03239 R9 2.61116 0.00006 0.00000 0.00003 -0.00028 2.61087 R10 2.03047 -0.00018 0.00000 -0.00056 0.00193 2.03239 R11 2.02927 0.00015 0.00000 0.00020 -0.00167 2.02761 R12 2.61116 0.00006 0.00000 -0.00001 -0.00028 2.61087 R13 2.03461 -0.00036 0.00000 -0.00056 -0.00056 2.03404 R14 2.02927 0.00015 0.00000 0.00020 -0.00167 2.02761 R15 2.03047 -0.00018 0.00000 -0.00056 0.00193 2.03239 R16 4.02810 0.00063 0.00000 0.01097 0.01130 4.03940 A1 2.08709 0.00002 0.00000 0.00169 0.00371 2.09080 A2 2.07436 -0.00003 0.00000 0.00052 -0.00100 2.07337 A3 2.00072 0.00001 0.00000 0.00145 0.00098 2.00170 A4 2.11923 0.00085 0.00000 0.00300 0.00393 2.12316 A5 2.05356 -0.00045 0.00000 -0.00125 -0.00177 2.05178 A6 2.05356 -0.00045 0.00000 -0.00131 -0.00177 2.05178 A7 1.80728 -0.00015 0.00000 -0.00369 -0.00367 1.80361 A8 2.08709 0.00002 0.00000 0.00184 0.00371 2.09080 A9 2.07436 -0.00003 0.00000 0.00038 -0.00100 2.07337 A10 1.76201 0.00025 0.00000 -0.00112 -0.00065 1.76136 A11 1.59817 -0.00008 0.00000 -0.00233 -0.00314 1.59503 A12 2.00072 0.00001 0.00000 0.00146 0.00098 2.00170 A13 1.80728 -0.00015 0.00000 -0.00357 -0.00367 1.80361 A14 1.59817 -0.00008 0.00000 -0.00252 -0.00314 1.59503 A15 1.76201 0.00025 0.00000 -0.00098 -0.00065 1.76136 A16 2.07436 -0.00003 0.00000 0.00052 -0.00100 2.07337 A17 2.08709 0.00002 0.00000 0.00169 0.00371 2.09080 A18 2.00072 0.00001 0.00000 0.00145 0.00098 2.00170 A19 2.11923 0.00085 0.00000 0.00300 0.00393 2.12316 A20 2.05356 -0.00045 0.00000 -0.00125 -0.00177 2.05178 A21 2.05356 -0.00045 0.00000 -0.00131 -0.00177 2.05178 A22 2.08709 0.00002 0.00000 0.00184 0.00371 2.09080 A23 2.07436 -0.00003 0.00000 0.00038 -0.00100 2.07337 A24 2.00072 0.00001 0.00000 0.00146 0.00098 2.00170 A25 1.80728 -0.00015 0.00000 -0.00357 -0.00367 1.80361 A26 1.76201 0.00025 0.00000 -0.00098 -0.00065 1.76136 A27 1.59817 -0.00008 0.00000 -0.00252 -0.00314 1.59503 A28 1.80728 -0.00015 0.00000 -0.00369 -0.00367 1.80361 A29 1.76201 0.00025 0.00000 -0.00112 -0.00065 1.76136 A30 1.59817 -0.00008 0.00000 -0.00233 -0.00314 1.59503 D1 3.06746 0.00005 0.00000 0.00231 0.00386 3.07132 D2 0.29003 0.00034 0.00000 0.00124 0.00310 0.29313 D3 -0.60977 0.00004 0.00000 0.01018 0.01173 -0.59804 D4 2.89598 0.00033 0.00000 0.00911 0.01097 2.90695 D5 -1.12669 0.00016 0.00000 -0.00660 -0.00548 -1.13217 D6 -3.06746 -0.00005 0.00000 -0.00350 -0.00386 -3.07132 D7 0.60977 -0.00004 0.00000 -0.01145 -0.01173 0.59804 D8 1.65073 -0.00013 0.00000 -0.00552 -0.00472 1.64602 D9 -0.29003 -0.00034 0.00000 -0.00241 -0.00310 -0.29313 D10 -2.89598 -0.00033 0.00000 -0.01037 -0.01097 -2.90695 D11 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D12 2.09804 -0.00008 0.00000 0.00063 -0.00257 2.09547 D13 -2.16986 -0.00007 0.00000 0.00142 -0.00236 -2.17222 D14 2.16986 0.00007 0.00000 0.00153 0.00236 2.17222 D15 -2.01529 -0.00002 0.00000 0.00071 -0.00021 -2.01550 D16 0.00000 0.00000 0.00000 0.00151 0.00000 0.00000 D17 -2.09804 0.00008 0.00000 0.00237 0.00257 -2.09547 D18 0.00000 0.00000 0.00000 0.00155 0.00000 0.00000 D19 2.01529 0.00002 0.00000 0.00234 0.00021 2.01550 D20 1.12669 -0.00016 0.00000 0.00522 0.00548 1.13217 D21 -1.65073 0.00013 0.00000 0.00415 0.00472 -1.64602 D22 -0.60977 0.00004 0.00000 0.01018 0.01173 -0.59804 D23 2.89598 0.00033 0.00000 0.00911 0.01097 2.90695 D24 3.06746 0.00005 0.00000 0.00231 0.00386 3.07132 D25 0.29003 0.00034 0.00000 0.00124 0.00310 0.29313 D26 -3.06746 -0.00005 0.00000 -0.00350 -0.00386 -3.07132 D27 0.60977 -0.00004 0.00000 -0.01145 -0.01173 0.59804 D28 -0.29003 -0.00034 0.00000 -0.00241 -0.00310 -0.29313 D29 -2.89598 -0.00033 0.00000 -0.01037 -0.01097 -2.90695 D30 1.12669 -0.00016 0.00000 0.00522 0.00548 1.13217 D31 -1.65073 0.00013 0.00000 0.00415 0.00472 -1.64602 D32 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D33 2.16986 0.00007 0.00000 0.00153 0.00236 2.17222 D34 -2.09804 0.00008 0.00000 0.00237 0.00257 -2.09547 D35 -2.16986 -0.00007 0.00000 0.00142 -0.00236 -2.17222 D36 0.00000 0.00000 0.00000 0.00151 0.00000 0.00000 D37 2.01529 0.00002 0.00000 0.00234 0.00021 2.01550 D38 2.09804 -0.00008 0.00000 0.00063 -0.00257 2.09547 D39 -2.01529 -0.00002 0.00000 0.00071 -0.00021 -2.01550 D40 0.00000 0.00000 0.00000 0.00155 0.00000 0.00000 D41 -1.12669 0.00016 0.00000 -0.00660 -0.00548 -1.13217 D42 1.65073 -0.00013 0.00000 -0.00552 -0.00472 1.64602 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.012977 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-1.005980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277428 -1.992058 -0.114298 2 6 0 -1.118070 -0.835721 -0.853451 3 6 0 -0.522571 0.290350 -0.318472 4 6 0 -1.876360 0.876465 1.228420 5 6 0 -2.875631 -0.074796 1.154806 6 6 0 -2.631217 -1.405943 1.432594 7 1 0 -3.412760 -2.129696 1.303670 8 1 0 -1.911146 -1.652869 2.192343 9 1 0 -3.743161 0.159103 0.562138 10 1 0 -1.110861 0.766899 1.975881 11 1 0 -2.083280 1.890160 0.944070 12 1 0 -0.472069 1.192597 -0.896962 13 1 0 0.275934 0.166495 0.391276 14 1 0 -1.751679 -0.703096 -1.713406 15 1 0 -1.801549 -2.827260 -0.537362 16 1 0 -0.524352 -2.253273 0.607738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381614 0.000000 3 C 2.412651 1.381614 0.000000 4 C 3.223357 2.800137 2.137557 0.000000 5 C 2.800137 2.775090 2.800137 1.381614 0.000000 6 C 2.137557 2.800137 3.223357 2.412651 1.381614 7 H 2.566947 3.404870 4.103798 3.376861 2.129151 8 H 2.416038 3.251701 3.465319 2.707008 2.120620 9 H 3.341391 3.143989 3.341391 2.107957 1.076370 10 H 3.465319 3.251701 2.416038 1.075497 2.120620 11 H 4.103798 3.404870 2.566947 1.072963 2.129151 12 H 3.376861 2.129151 1.072963 2.566947 3.404870 13 H 2.707008 2.120620 1.075497 2.416038 3.251701 14 H 2.107957 1.076370 2.107957 3.341391 3.143989 15 H 1.072963 2.129151 3.376861 4.103798 3.404870 16 H 1.075497 2.120620 2.707008 3.465319 3.251701 6 7 8 9 10 6 C 0.000000 7 H 1.072963 0.000000 8 H 1.075497 1.808853 0.000000 9 H 2.107957 2.428505 3.049113 0.000000 10 H 2.707008 3.760435 2.557849 3.049113 0.000000 11 H 3.376861 4.249244 3.760435 2.428505 1.808853 12 H 4.103798 4.952582 4.439755 3.727884 2.973634 13 H 3.465319 4.439755 3.367084 4.022732 2.189671 14 H 3.341391 3.727884 4.022732 3.144437 4.022732 15 H 2.566947 2.544012 2.973634 3.727884 4.439755 16 H 2.416038 2.973634 2.189671 4.022732 3.367084 11 12 13 14 15 11 H 0.000000 12 H 2.544012 0.000000 13 H 2.973634 1.808853 0.000000 14 H 3.727884 2.428505 3.049113 0.000000 15 H 4.952582 4.249244 3.760435 2.428505 0.000000 16 H 4.439755 3.760435 2.557849 3.049113 1.808853 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 1.206325 1.068778 0.178304 2 6 0 0.000000 1.387545 -0.415013 3 6 0 -1.206325 1.068778 0.178304 4 6 0 -1.206325 -1.068778 0.178304 5 6 0 0.000000 -1.387545 -0.415013 6 6 0 1.206325 -1.068778 0.178304 7 1 0 2.124622 -1.272006 -0.338105 8 1 0 1.278925 -1.094836 1.251031 9 1 0 0.000000 -1.572219 -1.475422 10 1 0 -1.278925 -1.094836 1.251031 11 1 0 -2.124622 -1.272006 -0.338105 12 1 0 -2.124622 1.272006 -0.338105 13 1 0 -1.278925 1.094836 1.251031 14 1 0 0.000000 1.572219 -1.475422 15 1 0 2.124622 1.272006 -0.338105 16 1 0 1.278925 1.094836 1.251031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344386 3.7662711 2.3836889 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9056399991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602776562 A.U. after 9 cycles Convg = 0.2807D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000916042 0.000715187 0.000917947 2 6 0.001259594 -0.000485382 -0.000769075 3 6 0.000361940 -0.000960213 0.001067821 4 6 0.000716905 -0.001113893 0.000662224 5 6 -0.000624443 0.000330301 0.001383699 6 6 0.001271007 0.000561506 0.000512350 7 1 -0.000726345 -0.000230602 0.000084927 8 1 -0.000662786 0.000189509 -0.000634371 9 1 0.000337145 -0.000152748 -0.000461061 10 1 -0.000678801 0.000141083 -0.000630039 11 1 -0.000443134 0.000625723 0.000008324 12 1 0.000137316 0.000374421 -0.000654920 13 1 -0.000662777 0.000134145 -0.000648350 14 1 -0.000409007 0.000170294 0.000391521 15 1 -0.000145895 -0.000481904 -0.000578316 16 1 -0.000646761 0.000182571 -0.000652682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383699 RMS 0.000648103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935391 RMS 0.000306323 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 --- 0.00584 0.01388 0.01401 0.01975 0.02171 Eigenvalues --- 0.04005 0.04072 0.05252 0.05357 0.06191 Eigenvalues --- 0.06273 0.06411 0.06594 0.06733 0.07165 Eigenvalues --- 0.07859 0.07962 0.08186 0.08281 0.08677 Eigenvalues --- 0.09668 0.09816 0.14994 0.15015 0.15640 Eigenvalues --- 0.15896 0.19237 0.27220 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34498 Eigenvalues --- 0.34596 0.34962 0.37302 0.38563 0.40598 Eigenvalues --- 0.42216 0.453451000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01091 0.00941 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00433 -0.00433 -0.00884 0.01091 -0.00941 A10 A11 A12 A13 A14 1 -0.01014 0.01358 0.00120 0.00884 -0.01358 A15 A16 A17 A18 A19 1 0.01014 0.00941 -0.01091 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00433 -0.00433 0.01091 -0.00941 0.00120 A25 A26 A27 A28 A29 1 0.00884 0.01014 -0.01358 -0.00884 -0.01014 A30 D1 D2 D3 D4 1 0.01358 -0.08363 -0.08277 -0.08954 -0.08868 D5 D6 D7 D8 D9 1 -0.09731 -0.08363 -0.08954 -0.09645 -0.08277 D10 D11 D12 D13 D14 1 -0.08868 0.20351 0.21086 0.20777 0.20777 D15 D16 D17 D18 D19 1 0.21512 0.21203 0.21086 0.21820 0.21512 D20 D21 D22 D23 D24 1 -0.09731 -0.09645 -0.08954 -0.08868 -0.08363 D25 D26 D27 D28 D29 1 -0.08277 -0.08363 -0.08954 -0.08277 -0.08868 D30 D31 D32 D33 D34 1 -0.09731 -0.09645 0.20351 0.20777 0.21086 D35 D36 D37 D38 D39 1 0.20777 0.21203 0.21512 0.21086 0.21512 D40 D41 D42 1 0.21820 -0.09731 -0.09645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00302 0.00000 0.00584 2 R2 0.00410 0.00000 0.00037 0.01388 3 R3 0.00303 0.00000 0.00000 0.01401 4 R4 -0.05318 -0.00302 0.00000 0.01975 5 R5 0.00000 0.00000 -0.00013 0.02171 6 R6 0.58279 0.00000 0.00000 0.04005 7 R7 -0.00410 0.00000 0.00000 0.04072 8 R8 -0.00303 0.00000 0.00000 0.05252 9 R9 -0.05318 0.00302 0.00000 0.05357 10 R10 -0.00303 0.00000 0.00043 0.06191 11 R11 -0.00410 0.00000 0.00000 0.06273 12 R12 0.05318 -0.00302 0.00000 0.06411 13 R13 0.00000 0.00000 0.00000 0.06594 14 R14 0.00410 0.00000 0.00000 0.06733 15 R15 0.00303 0.00000 0.00007 0.07165 16 R16 -0.58279 0.00000 0.00000 0.07859 17 A1 -0.04427 -0.01091 0.00014 0.07962 18 A2 -0.01427 0.00941 0.00000 0.08186 19 A3 -0.02085 -0.00120 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.00683 0.00433 0.00006 0.09668 22 A6 0.00683 -0.00433 0.00000 0.09816 23 A7 -0.10987 -0.00884 0.00000 0.14994 24 A8 0.04427 0.01091 0.00000 0.15015 25 A9 0.01427 -0.00941 -0.00111 0.15640 26 A10 -0.04281 -0.01014 0.00000 0.15896 27 A11 -0.00040 0.01358 0.00000 0.19237 28 A12 0.02085 0.00120 0.00040 0.27220 29 A13 -0.10987 0.00884 0.00000 0.34436 30 A14 -0.00040 -0.01358 0.00000 0.34436 31 A15 -0.04281 0.01014 0.00000 0.34436 32 A16 0.01427 0.00941 0.00000 0.34443 33 A17 0.04427 -0.01091 0.00000 0.34443 34 A18 0.02085 -0.00120 0.00000 0.34443 35 A19 0.00000 0.00000 -0.00025 0.34498 36 A20 0.00683 0.00433 0.00000 0.34596 37 A21 -0.00683 -0.00433 -0.00227 0.34962 38 A22 -0.04427 0.01091 -0.00045 0.37302 39 A23 -0.01427 -0.00941 0.00000 0.38563 40 A24 -0.02085 0.00120 0.00000 0.40598 41 A25 0.10987 0.00884 0.00000 0.42216 42 A26 0.04281 0.01014 -0.00104 0.45345 43 A27 0.00040 -0.01358 0.000001000.00000 44 A28 0.10987 -0.00884 0.000001000.00000 45 A29 0.04281 -0.01014 0.000001000.00000 46 A30 0.00040 0.01358 0.000001000.00000 47 D1 0.16535 -0.08363 0.000001000.00000 48 D2 0.16400 -0.08277 0.000001000.00000 49 D3 -0.00560 -0.08954 0.000001000.00000 50 D4 -0.00696 -0.08868 0.000001000.00000 51 D5 0.05554 -0.09731 0.000001000.00000 52 D6 0.16535 -0.08363 0.000001000.00000 53 D7 -0.00560 -0.08954 0.000001000.00000 54 D8 0.05418 -0.09645 0.000001000.00000 55 D9 0.16400 -0.08277 0.000001000.00000 56 D10 -0.00696 -0.08868 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00342 0.21086 0.000001000.00000 59 D13 0.01279 0.20777 0.000001000.00000 60 D14 -0.01279 0.20777 0.000001000.00000 61 D15 -0.01621 0.21512 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00342 0.21086 0.000001000.00000 64 D18 0.00000 0.21820 0.000001000.00000 65 D19 0.01621 0.21512 0.000001000.00000 66 D20 -0.05554 -0.09731 0.000001000.00000 67 D21 -0.05418 -0.09645 0.000001000.00000 68 D22 0.00560 -0.08954 0.000001000.00000 69 D23 0.00696 -0.08868 0.000001000.00000 70 D24 -0.16535 -0.08363 0.000001000.00000 71 D25 -0.16400 -0.08277 0.000001000.00000 72 D26 -0.16535 -0.08363 0.000001000.00000 73 D27 0.00560 -0.08954 0.000001000.00000 74 D28 -0.16400 -0.08277 0.000001000.00000 75 D29 0.00696 -0.08868 0.000001000.00000 76 D30 0.05554 -0.09731 0.000001000.00000 77 D31 0.05418 -0.09645 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 0.01279 0.20777 0.000001000.00000 80 D34 -0.00342 0.21086 0.000001000.00000 81 D35 -0.01279 0.20777 0.000001000.00000 82 D36 0.00000 0.21203 0.000001000.00000 83 D37 -0.01621 0.21512 0.000001000.00000 84 D38 0.00342 0.21086 0.000001000.00000 85 D39 0.01621 0.21512 0.000001000.00000 86 D40 0.00000 0.21820 0.000001000.00000 87 D41 -0.05554 -0.09731 0.000001000.00000 88 D42 -0.05418 -0.09645 0.000001000.00000 RFO step: Lambda0=5.839897673D-03 Lambda=-4.00546500D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260056 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61087 -0.00038 0.00000 -0.00103 -0.00109 2.60978 R2 2.02761 0.00067 0.00000 0.00187 0.00151 2.02912 R3 2.03239 -0.00094 0.00000 -0.00284 -0.00237 2.03002 R4 2.61087 -0.00038 0.00000 -0.00104 -0.00109 2.60978 R5 2.03404 -0.00005 0.00000 0.00051 0.00051 2.03455 R6 4.03940 0.00064 0.00000 0.01214 0.01221 4.05160 R7 2.02761 0.00067 0.00000 0.00187 0.00151 2.02912 R8 2.03239 -0.00094 0.00000 -0.00284 -0.00237 2.03002 R9 2.61087 -0.00038 0.00000 -0.00103 -0.00109 2.60978 R10 2.03239 -0.00094 0.00000 -0.00284 -0.00237 2.03002 R11 2.02761 0.00067 0.00000 0.00187 0.00151 2.02912 R12 2.61087 -0.00038 0.00000 -0.00104 -0.00109 2.60978 R13 2.03404 -0.00005 0.00000 0.00051 0.00051 2.03455 R14 2.02761 0.00067 0.00000 0.00187 0.00151 2.02912 R15 2.03239 -0.00094 0.00000 -0.00284 -0.00237 2.03002 R16 4.03940 0.00064 0.00000 0.01214 0.01221 4.05160 A1 2.09080 -0.00024 0.00000 -0.00123 -0.00084 2.08995 A2 2.07337 0.00006 0.00000 0.00126 0.00097 2.07434 A3 2.00170 0.00004 0.00000 0.00104 0.00095 2.00265 A4 2.12316 -0.00004 0.00000 -0.00155 -0.00138 2.12178 A5 2.05178 -0.00003 0.00000 0.00031 0.00021 2.05199 A6 2.05178 -0.00003 0.00000 0.00030 0.00021 2.05199 A7 1.80361 0.00011 0.00000 -0.00096 -0.00096 1.80265 A8 2.09080 -0.00024 0.00000 -0.00120 -0.00084 2.08995 A9 2.07337 0.00006 0.00000 0.00123 0.00097 2.07434 A10 1.76136 0.00021 0.00000 -0.00017 -0.00009 1.76127 A11 1.59503 -0.00006 0.00000 -0.00077 -0.00092 1.59410 A12 2.00170 0.00004 0.00000 0.00104 0.00095 2.00265 A13 1.80361 0.00011 0.00000 -0.00094 -0.00096 1.80265 A14 1.59503 -0.00006 0.00000 -0.00081 -0.00092 1.59410 A15 1.76136 0.00021 0.00000 -0.00015 -0.00009 1.76127 A16 2.07337 0.00006 0.00000 0.00126 0.00097 2.07434 A17 2.09080 -0.00024 0.00000 -0.00123 -0.00084 2.08995 A18 2.00170 0.00004 0.00000 0.00104 0.00095 2.00265 A19 2.12316 -0.00004 0.00000 -0.00155 -0.00138 2.12178 A20 2.05178 -0.00003 0.00000 0.00031 0.00021 2.05199 A21 2.05178 -0.00003 0.00000 0.00030 0.00021 2.05199 A22 2.09080 -0.00024 0.00000 -0.00120 -0.00084 2.08995 A23 2.07337 0.00006 0.00000 0.00123 0.00097 2.07434 A24 2.00170 0.00004 0.00000 0.00104 0.00095 2.00265 A25 1.80361 0.00011 0.00000 -0.00094 -0.00096 1.80265 A26 1.76136 0.00021 0.00000 -0.00015 -0.00009 1.76127 A27 1.59503 -0.00006 0.00000 -0.00081 -0.00092 1.59410 A28 1.80361 0.00011 0.00000 -0.00096 -0.00096 1.80265 A29 1.76136 0.00021 0.00000 -0.00017 -0.00009 1.76127 A30 1.59503 -0.00006 0.00000 -0.00077 -0.00092 1.59410 D1 3.07132 0.00002 0.00000 0.00129 0.00158 3.07290 D2 0.29313 0.00034 0.00000 0.00414 0.00449 0.29761 D3 -0.59804 -0.00023 0.00000 0.00382 0.00411 -0.59393 D4 2.90695 0.00009 0.00000 0.00667 0.00702 2.91397 D5 -1.13217 0.00021 0.00000 -0.00298 -0.00276 -1.13494 D6 -3.07132 -0.00002 0.00000 -0.00151 -0.00158 -3.07290 D7 0.59804 0.00023 0.00000 -0.00406 -0.00411 0.59393 D8 1.64602 -0.00011 0.00000 -0.00582 -0.00567 1.64035 D9 -0.29313 -0.00034 0.00000 -0.00436 -0.00449 -0.29761 D10 -2.90695 -0.00009 0.00000 -0.00691 -0.00702 -2.91397 D11 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D12 2.09547 0.00007 0.00000 0.00119 0.00059 2.09606 D13 -2.17222 0.00012 0.00000 0.00206 0.00135 -2.17087 D14 2.17222 -0.00012 0.00000 -0.00150 -0.00135 2.17087 D15 -2.01550 -0.00006 0.00000 -0.00058 -0.00076 -2.01626 D16 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 D17 -2.09547 -0.00007 0.00000 -0.00063 -0.00059 -2.09606 D18 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 D19 2.01550 0.00006 0.00000 0.00116 0.00076 2.01626 D20 1.13217 -0.00021 0.00000 0.00272 0.00276 1.13494 D21 -1.64602 0.00011 0.00000 0.00557 0.00567 -1.64035 D22 -0.59804 -0.00023 0.00000 0.00382 0.00411 -0.59393 D23 2.90695 0.00009 0.00000 0.00667 0.00702 2.91397 D24 3.07132 0.00002 0.00000 0.00129 0.00158 3.07290 D25 0.29313 0.00034 0.00000 0.00414 0.00449 0.29761 D26 -3.07132 -0.00002 0.00000 -0.00151 -0.00158 -3.07290 D27 0.59804 0.00023 0.00000 -0.00406 -0.00411 0.59393 D28 -0.29313 -0.00034 0.00000 -0.00436 -0.00449 -0.29761 D29 -2.90695 -0.00009 0.00000 -0.00691 -0.00702 -2.91397 D30 1.13217 -0.00021 0.00000 0.00272 0.00276 1.13494 D31 -1.64602 0.00011 0.00000 0.00557 0.00567 -1.64035 D32 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D33 2.17222 -0.00012 0.00000 -0.00150 -0.00135 2.17087 D34 -2.09547 -0.00007 0.00000 -0.00063 -0.00059 -2.09606 D35 -2.17222 0.00012 0.00000 0.00206 0.00135 -2.17087 D36 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 D37 2.01550 0.00006 0.00000 0.00116 0.00076 2.01626 D38 2.09547 0.00007 0.00000 0.00119 0.00059 2.09606 D39 -2.01550 -0.00006 0.00000 -0.00058 -0.00076 -2.01626 D40 0.00000 0.00000 0.00000 0.00029 0.00000 0.00000 D41 -1.13217 0.00021 0.00000 -0.00298 -0.00276 -1.13494 D42 1.64602 -0.00011 0.00000 -0.00582 -0.00567 1.64035 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.007331 0.001800 NO RMS Displacement 0.002606 0.001200 NO Predicted change in Energy=-1.969160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274378 -1.992198 -0.116038 2 6 0 -1.117208 -0.836147 -0.855027 3 6 0 -0.520127 0.288377 -0.320048 4 6 0 -1.878007 0.876262 1.231518 5 6 0 -2.877053 -0.074233 1.155841 6 6 0 -2.632258 -1.404312 1.435529 7 1 0 -3.414387 -2.128577 1.306367 8 1 0 -1.912129 -1.650573 2.193663 9 1 0 -3.741897 0.158338 0.558259 10 1 0 -1.112941 0.765879 1.977497 11 1 0 -2.085108 1.890672 0.946822 12 1 0 -0.469731 1.191304 -0.898971 13 1 0 0.276650 0.164264 0.389698 14 1 0 -1.755251 -0.701768 -1.711760 15 1 0 -1.799010 -2.827945 -0.539426 16 1 0 -0.522539 -2.252187 0.605863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381036 0.000000 3 C 2.410712 1.381036 0.000000 4 C 3.226196 2.804431 2.144016 0.000000 5 C 2.804431 2.778697 2.804431 1.381036 0.000000 6 C 2.144016 2.804431 3.226196 2.410712 1.381036 7 H 2.573223 3.408671 4.106536 3.375667 2.128783 8 H 2.420362 3.254182 3.466401 2.704031 2.119670 9 H 3.341876 3.142511 3.341876 2.107790 1.076638 10 H 3.466401 3.254182 2.420362 1.074242 2.119670 11 H 4.106536 3.408671 2.573223 1.073764 2.128783 12 H 3.375667 2.128783 1.073764 2.573223 3.408671 13 H 2.704031 2.119670 1.074242 2.420362 3.254182 14 H 2.107790 1.076638 2.107790 3.341876 3.142511 15 H 1.073764 2.128783 3.375667 4.106536 3.408671 16 H 1.074242 2.119670 2.704031 3.466401 3.254182 6 7 8 9 10 6 C 0.000000 7 H 1.073764 0.000000 8 H 1.074242 1.809022 0.000000 9 H 2.107790 2.428356 3.048731 0.000000 10 H 2.704031 3.758317 2.554343 3.048731 0.000000 11 H 3.375667 4.248602 3.758317 2.428356 1.809022 12 H 4.106536 4.955414 4.440851 3.727950 2.978049 13 H 3.466401 4.440851 3.367295 4.022085 2.194085 14 H 3.341876 3.727950 4.022085 3.136803 4.022085 15 H 2.573223 2.550590 2.978049 3.727950 4.440851 16 H 2.420362 2.978049 2.194085 4.022085 3.367295 11 12 13 14 15 11 H 0.000000 12 H 2.550590 0.000000 13 H 2.978049 1.809022 0.000000 14 H 3.727950 2.428356 3.048731 0.000000 15 H 4.955414 4.248602 3.758317 2.428356 0.000000 16 H 4.440851 3.758317 2.554343 3.048731 1.809022 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 1.205356 1.072008 0.178925 2 6 0 0.000000 1.389349 -0.415779 3 6 0 -1.205356 1.072008 0.178925 4 6 0 -1.205356 -1.072008 0.178925 5 6 0 0.000000 -1.389349 -0.415779 6 6 0 1.205356 -1.072008 0.178925 7 1 0 2.124301 -1.275295 -0.337974 8 1 0 1.277172 -1.097043 1.250472 9 1 0 0.000000 -1.568401 -1.477423 10 1 0 -1.277172 -1.097043 1.250472 11 1 0 -2.124301 -1.275295 -0.337974 12 1 0 -2.124301 1.275295 -0.337974 13 1 0 -1.277172 1.097043 1.250472 14 1 0 0.000000 1.568401 -1.477423 15 1 0 2.124301 1.275295 -0.337974 16 1 0 1.277172 1.097043 1.250472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386663 3.7519233 2.3798111 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8075843880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602793127 A.U. after 8 cycles Convg = 0.7280D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000487006 -0.000045615 0.000267195 2 6 0.000556002 -0.000212799 -0.000323215 3 6 -0.000350508 0.000367106 0.000230275 4 6 0.000269264 0.000098780 -0.000477900 5 6 -0.000260223 0.000140581 0.000609435 6 6 0.000132765 -0.000313941 -0.000440980 7 1 -0.000148878 0.000023548 0.000115461 8 1 -0.000064691 -0.000034125 0.000000556 9 1 0.000335282 -0.000113298 -0.000026950 10 1 -0.000031795 0.000065339 -0.000008341 11 1 -0.000127557 0.000088018 0.000109694 12 1 0.000105894 -0.000013053 -0.000157056 13 1 0.000008759 0.000047782 -0.000054680 14 1 0.000002256 0.000030884 0.000353579 15 1 0.000084572 -0.000077523 -0.000151289 16 1 -0.000024136 -0.000051683 -0.000045783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609435 RMS 0.000231747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000528334 RMS 0.000137968 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 --- 0.00583 0.01297 0.01403 0.01977 0.02193 Eigenvalues --- 0.04008 0.04071 0.05252 0.05359 0.06188 Eigenvalues --- 0.06278 0.06411 0.06584 0.06732 0.07182 Eigenvalues --- 0.07857 0.07933 0.08183 0.08278 0.08676 Eigenvalues --- 0.09805 0.09849 0.14977 0.14998 0.15492 Eigenvalues --- 0.15879 0.19219 0.26668 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34501 Eigenvalues --- 0.34596 0.35189 0.37236 0.38581 0.40596 Eigenvalues --- 0.42218 0.451631000.000001000.000001000.00000 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 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01089 0.00939 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00436 -0.00436 -0.00886 0.01089 -0.00939 A10 A11 A12 A13 A14 1 -0.01015 0.01359 0.00120 0.00886 -0.01359 A15 A16 A17 A18 A19 1 0.01015 0.00939 -0.01089 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00436 -0.00436 0.01089 -0.00939 0.00120 A25 A26 A27 A28 A29 1 0.00886 0.01015 -0.01359 -0.00886 -0.01015 A30 D1 D2 D3 D4 1 0.01359 -0.08346 -0.08258 -0.08938 -0.08850 D5 D6 D7 D8 D9 1 -0.09717 -0.08346 -0.08938 -0.09629 -0.08258 D10 D11 D12 D13 D14 1 -0.08850 0.20362 0.21095 0.20787 0.20787 D15 D16 D17 D18 D19 1 0.21520 0.21212 0.21095 0.21829 0.21520 D20 D21 D22 D23 D24 1 -0.09717 -0.09629 -0.08938 -0.08850 -0.08346 D25 D26 D27 D28 D29 1 -0.08258 -0.08346 -0.08938 -0.08258 -0.08850 D30 D31 D32 D33 D34 1 -0.09717 -0.09629 0.20362 0.20787 0.21095 D35 D36 D37 D38 D39 1 0.20787 0.21212 0.21520 0.21095 0.21520 D40 D41 D42 1 0.21829 -0.09717 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00302 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01297 3 R3 0.00303 0.00000 0.00000 0.01403 4 R4 -0.05320 -0.00302 0.00000 0.01977 5 R5 0.00000 0.00000 -0.00014 0.02193 6 R6 0.58270 0.00000 0.00000 0.04008 7 R7 -0.00410 0.00000 0.00000 0.04071 8 R8 -0.00303 0.00000 0.00000 0.05252 9 R9 -0.05320 0.00302 0.00000 0.05359 10 R10 -0.00303 0.00000 0.00005 0.06188 11 R11 -0.00410 0.00000 0.00000 0.06278 12 R12 0.05320 -0.00302 0.00000 0.06411 13 R13 0.00000 0.00000 0.00000 0.06584 14 R14 0.00410 0.00000 0.00000 0.06732 15 R15 0.00303 0.00000 -0.00006 0.07182 16 R16 -0.58270 0.00000 0.00000 0.07857 17 A1 -0.04412 -0.01089 0.00006 0.07933 18 A2 -0.01413 0.00939 0.00000 0.08183 19 A3 -0.02077 -0.00120 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00684 0.00436 0.00000 0.09805 22 A6 0.00684 -0.00436 -0.00035 0.09849 23 A7 -0.10989 -0.00886 0.00000 0.14977 24 A8 0.04412 0.01089 0.00000 0.14998 25 A9 0.01413 -0.00939 -0.00004 0.15492 26 A10 -0.04280 -0.01015 0.00000 0.15879 27 A11 -0.00041 0.01359 0.00000 0.19219 28 A12 0.02077 0.00120 0.00088 0.26668 29 A13 -0.10989 0.00886 0.00000 0.34436 30 A14 -0.00041 -0.01359 0.00000 0.34436 31 A15 -0.04280 0.01015 0.00000 0.34436 32 A16 0.01413 0.00939 0.00000 0.34443 33 A17 0.04412 -0.01089 0.00000 0.34443 34 A18 0.02077 -0.00120 0.00000 0.34443 35 A19 0.00000 0.00000 0.00001 0.34501 36 A20 0.00684 0.00436 0.00000 0.34596 37 A21 -0.00684 -0.00436 -0.00024 0.35189 38 A22 -0.04412 0.01089 -0.00079 0.37236 39 A23 -0.01413 -0.00939 0.00000 0.38581 40 A24 -0.02077 0.00120 0.00000 0.40596 41 A25 0.10989 0.00886 0.00000 0.42218 42 A26 0.04280 0.01015 0.00024 0.45163 43 A27 0.00041 -0.01359 0.000001000.00000 44 A28 0.10989 -0.00886 0.000001000.00000 45 A29 0.04280 -0.01015 0.000001000.00000 46 A30 0.00041 0.01359 0.000001000.00000 47 D1 0.16540 -0.08346 0.000001000.00000 48 D2 0.16403 -0.08258 0.000001000.00000 49 D3 -0.00560 -0.08938 0.000001000.00000 50 D4 -0.00697 -0.08850 0.000001000.00000 51 D5 0.05571 -0.09717 0.000001000.00000 52 D6 0.16540 -0.08346 0.000001000.00000 53 D7 -0.00560 -0.08938 0.000001000.00000 54 D8 0.05434 -0.09629 0.000001000.00000 55 D9 0.16403 -0.08258 0.000001000.00000 56 D10 -0.00697 -0.08850 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00341 0.21095 0.000001000.00000 59 D13 0.01274 0.20787 0.000001000.00000 60 D14 -0.01274 0.20787 0.000001000.00000 61 D15 -0.01616 0.21520 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00341 0.21095 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01616 0.21520 0.000001000.00000 66 D20 -0.05571 -0.09717 0.000001000.00000 67 D21 -0.05434 -0.09629 0.000001000.00000 68 D22 0.00560 -0.08938 0.000001000.00000 69 D23 0.00697 -0.08850 0.000001000.00000 70 D24 -0.16540 -0.08346 0.000001000.00000 71 D25 -0.16403 -0.08258 0.000001000.00000 72 D26 -0.16540 -0.08346 0.000001000.00000 73 D27 0.00560 -0.08938 0.000001000.00000 74 D28 -0.16403 -0.08258 0.000001000.00000 75 D29 0.00697 -0.08850 0.000001000.00000 76 D30 0.05571 -0.09717 0.000001000.00000 77 D31 0.05434 -0.09629 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 0.01274 0.20787 0.000001000.00000 80 D34 -0.00341 0.21095 0.000001000.00000 81 D35 -0.01274 0.20787 0.000001000.00000 82 D36 0.00000 0.21212 0.000001000.00000 83 D37 -0.01616 0.21520 0.000001000.00000 84 D38 0.00341 0.21095 0.000001000.00000 85 D39 0.01616 0.21520 0.000001000.00000 86 D40 0.00000 0.21829 0.000001000.00000 87 D41 -0.05571 -0.09717 0.000001000.00000 88 D42 -0.05434 -0.09629 0.000001000.00000 RFO step: Lambda0=5.828732041D-03 Lambda=-7.22872771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137565 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00021 0.00000 0.00064 0.00067 2.61045 R2 2.02912 0.00008 0.00000 0.00026 0.00045 2.02957 R3 2.03002 -0.00004 0.00000 -0.00012 -0.00037 2.02965 R4 2.60978 0.00021 0.00000 0.00065 0.00067 2.61045 R5 2.03455 -0.00028 0.00000 -0.00051 -0.00051 2.03404 R6 4.05160 -0.00008 0.00000 -0.00315 -0.00318 4.04842 R7 2.02912 0.00008 0.00000 0.00026 0.00045 2.02957 R8 2.03002 -0.00004 0.00000 -0.00012 -0.00037 2.02965 R9 2.60978 0.00021 0.00000 0.00064 0.00067 2.61045 R10 2.03002 -0.00004 0.00000 -0.00012 -0.00037 2.02965 R11 2.02912 0.00008 0.00000 0.00026 0.00045 2.02957 R12 2.60978 0.00021 0.00000 0.00065 0.00067 2.61045 R13 2.03455 -0.00028 0.00000 -0.00051 -0.00051 2.03404 R14 2.02912 0.00008 0.00000 0.00026 0.00045 2.02957 R15 2.03002 -0.00004 0.00000 -0.00012 -0.00037 2.02965 R16 4.05160 -0.00008 0.00000 -0.00315 -0.00318 4.04842 A1 2.08995 -0.00007 0.00000 -0.00072 -0.00093 2.08903 A2 2.07434 0.00004 0.00000 0.00045 0.00061 2.07495 A3 2.00265 -0.00002 0.00000 -0.00013 -0.00008 2.00257 A4 2.12178 0.00053 0.00000 0.00143 0.00134 2.12312 A5 2.05199 -0.00028 0.00000 -0.00104 -0.00099 2.05101 A6 2.05199 -0.00028 0.00000 -0.00103 -0.00099 2.05101 A7 1.80265 -0.00006 0.00000 0.00002 0.00002 1.80267 A8 2.08995 -0.00007 0.00000 -0.00073 -0.00093 2.08903 A9 2.07434 0.00004 0.00000 0.00047 0.00061 2.07495 A10 1.76127 0.00018 0.00000 0.00071 0.00066 1.76193 A11 1.59410 -0.00002 0.00000 0.00013 0.00021 1.59431 A12 2.00265 -0.00002 0.00000 -0.00013 -0.00008 2.00257 A13 1.80265 -0.00006 0.00000 0.00001 0.00002 1.80267 A14 1.59410 -0.00002 0.00000 0.00015 0.00021 1.59431 A15 1.76127 0.00018 0.00000 0.00070 0.00066 1.76193 A16 2.07434 0.00004 0.00000 0.00045 0.00061 2.07495 A17 2.08995 -0.00007 0.00000 -0.00072 -0.00093 2.08903 A18 2.00265 -0.00002 0.00000 -0.00013 -0.00008 2.00257 A19 2.12178 0.00053 0.00000 0.00143 0.00134 2.12312 A20 2.05199 -0.00028 0.00000 -0.00104 -0.00099 2.05101 A21 2.05199 -0.00028 0.00000 -0.00103 -0.00099 2.05101 A22 2.08995 -0.00007 0.00000 -0.00073 -0.00093 2.08903 A23 2.07434 0.00004 0.00000 0.00047 0.00061 2.07495 A24 2.00265 -0.00002 0.00000 -0.00013 -0.00008 2.00257 A25 1.80265 -0.00006 0.00000 0.00001 0.00002 1.80267 A26 1.76127 0.00018 0.00000 0.00070 0.00066 1.76193 A27 1.59410 -0.00002 0.00000 0.00015 0.00021 1.59431 A28 1.80265 -0.00006 0.00000 0.00002 0.00002 1.80267 A29 1.76127 0.00018 0.00000 0.00071 0.00066 1.76193 A30 1.59410 -0.00002 0.00000 0.00013 0.00021 1.59431 D1 3.07290 -0.00001 0.00000 -0.00021 -0.00037 3.07253 D2 0.29761 0.00014 0.00000 0.00199 0.00180 0.29942 D3 -0.59393 -0.00012 0.00000 -0.00107 -0.00123 -0.59516 D4 2.91397 0.00003 0.00000 0.00113 0.00094 2.91492 D5 -1.13494 0.00016 0.00000 0.00089 0.00077 -1.13417 D6 -3.07290 0.00001 0.00000 0.00033 0.00037 -3.07253 D7 0.59393 0.00012 0.00000 0.00120 0.00123 0.59516 D8 1.64035 0.00001 0.00000 -0.00132 -0.00140 1.63895 D9 -0.29761 -0.00014 0.00000 -0.00187 -0.00180 -0.29942 D10 -2.91397 -0.00003 0.00000 -0.00100 -0.00094 -2.91492 D11 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D12 2.09606 0.00003 0.00000 0.00037 0.00069 2.09675 D13 -2.17087 0.00003 0.00000 0.00035 0.00073 -2.17014 D14 2.17087 -0.00003 0.00000 -0.00065 -0.00073 2.17014 D15 -2.01626 0.00000 0.00000 -0.00014 -0.00004 -2.01630 D16 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D17 -2.09606 -0.00003 0.00000 -0.00067 -0.00069 -2.09675 D18 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D19 2.01626 0.00000 0.00000 -0.00018 0.00004 2.01630 D20 1.13494 -0.00016 0.00000 -0.00074 -0.00077 1.13417 D21 -1.64035 -0.00001 0.00000 0.00146 0.00140 -1.63895 D22 -0.59393 -0.00012 0.00000 -0.00107 -0.00123 -0.59516 D23 2.91397 0.00003 0.00000 0.00113 0.00094 2.91492 D24 3.07290 -0.00001 0.00000 -0.00021 -0.00037 3.07253 D25 0.29761 0.00014 0.00000 0.00199 0.00180 0.29942 D26 -3.07290 0.00001 0.00000 0.00033 0.00037 -3.07253 D27 0.59393 0.00012 0.00000 0.00120 0.00123 0.59516 D28 -0.29761 -0.00014 0.00000 -0.00187 -0.00180 -0.29942 D29 -2.91397 -0.00003 0.00000 -0.00100 -0.00094 -2.91492 D30 1.13494 -0.00016 0.00000 -0.00074 -0.00077 1.13417 D31 -1.64035 -0.00001 0.00000 0.00146 0.00140 -1.63895 D32 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D33 2.17087 -0.00003 0.00000 -0.00065 -0.00073 2.17014 D34 -2.09606 -0.00003 0.00000 -0.00067 -0.00069 -2.09675 D35 -2.17087 0.00003 0.00000 0.00035 0.00073 -2.17014 D36 0.00000 0.00000 0.00000 -0.00015 0.00000 0.00000 D37 2.01626 0.00000 0.00000 -0.00018 0.00004 2.01630 D38 2.09606 0.00003 0.00000 0.00037 0.00069 2.09675 D39 -2.01626 0.00000 0.00000 -0.00014 -0.00004 -2.01630 D40 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00000 D41 -1.13494 0.00016 0.00000 0.00089 0.00077 -1.13417 D42 1.64035 0.00001 0.00000 -0.00132 -0.00140 1.63895 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-3.512182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275008 -1.992722 -0.115229 2 6 0 -1.116985 -0.836114 -0.853831 3 6 0 -0.520282 0.289294 -0.319368 4 6 0 -1.877096 0.876718 1.230981 5 6 0 -2.875901 -0.074602 1.155975 6 6 0 -2.631823 -1.405298 1.435120 7 1 0 -3.415218 -2.128458 1.305463 8 1 0 -1.912539 -1.652911 2.193335 9 1 0 -3.739770 0.157550 0.557307 10 1 0 -1.111904 0.767915 1.976778 11 1 0 -2.085895 1.890924 0.945907 12 1 0 -0.470638 1.191609 -0.899749 13 1 0 0.276903 0.166640 0.389874 14 1 0 -1.755976 -0.701322 -1.709452 15 1 0 -1.799961 -2.827773 -0.540192 16 1 0 -0.523732 -2.254186 0.606430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.412236 1.381393 0.000000 4 C 3.226217 2.803212 2.142334 0.000000 5 C 2.803212 2.777229 2.803212 1.381393 0.000000 6 C 2.142334 2.803212 3.226217 2.412236 1.381393 7 H 2.572409 3.408017 4.106855 3.376751 2.128740 8 H 2.418963 3.253503 3.467595 2.706733 2.120198 9 H 3.339315 3.139694 3.339315 2.107272 1.076367 10 H 3.467595 3.253503 2.418963 1.074044 2.120198 11 H 4.106855 3.408017 2.572409 1.074001 2.128740 12 H 3.376751 2.128740 1.074001 2.572409 3.408017 13 H 2.706733 2.120198 1.074044 2.418963 3.253503 14 H 2.107272 1.076367 2.107272 3.339315 3.139694 15 H 1.074001 2.128740 3.376751 4.106855 3.408017 16 H 1.074044 2.120198 2.706733 3.467595 3.253503 6 7 8 9 10 6 C 0.000000 7 H 1.074001 0.000000 8 H 1.074044 1.809006 0.000000 9 H 2.107272 2.427118 3.048463 0.000000 10 H 2.706733 3.760970 2.558967 3.048463 0.000000 11 H 3.376751 4.248742 3.760970 2.427118 1.809006 12 H 4.106855 4.955437 4.442695 3.725522 2.977439 13 H 3.467595 4.442695 3.369999 4.020172 2.192848 14 H 3.339315 3.725522 4.020172 3.132299 4.020172 15 H 2.572409 2.550400 2.977439 3.725522 4.442695 16 H 2.418963 2.977439 2.192848 4.020172 3.369999 11 12 13 14 15 11 H 0.000000 12 H 2.550400 0.000000 13 H 2.977439 1.809006 0.000000 14 H 3.725522 2.427118 3.048463 0.000000 15 H 4.955437 4.248742 3.760970 2.427118 0.000000 16 H 4.442695 3.760970 2.558967 3.048463 1.809006 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 1.206118 1.071167 0.178840 2 6 0 0.000000 1.388615 -0.415091 3 6 0 -1.206118 1.071167 0.178840 4 6 0 -1.206118 -1.071167 0.178840 5 6 0 0.000000 -1.388615 -0.415091 6 6 0 1.206118 -1.071167 0.178840 7 1 0 2.124371 -1.275200 -0.339485 8 1 0 1.279484 -1.096424 1.250078 9 1 0 0.000000 -1.566149 -1.476716 10 1 0 -1.279484 -1.096424 1.250078 11 1 0 -2.124371 -1.275200 -0.339485 12 1 0 -2.124371 1.275200 -0.339485 13 1 0 -1.279484 1.096424 1.250078 14 1 0 0.000000 1.566149 -1.476716 15 1 0 2.124371 1.275200 -0.339485 16 1 0 1.279484 1.096424 1.250078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348356 3.7568123 2.3802926 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8175063623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602797668 A.U. after 8 cycles Convg = 0.4500D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512019 0.000197860 -0.000075389 2 6 0.000734169 -0.000248428 -0.000062803 3 6 -0.000532895 0.000134739 -0.000069743 4 6 -0.000122525 -0.000042928 -0.000538647 5 6 0.000001347 0.000068842 0.000774548 6 6 -0.000101649 0.000020194 -0.000544293 7 1 0.000001717 0.000106251 0.000120896 8 1 0.000011120 -0.000010926 0.000139690 9 1 0.000111295 -0.000043544 -0.000075300 10 1 0.000022807 0.000024414 0.000136528 11 1 -0.000055115 -0.000065586 0.000136267 12 1 0.000091230 -0.000128946 -0.000030952 13 1 0.000138140 -0.000025518 0.000004745 14 1 -0.000062136 0.000031542 0.000122870 15 1 0.000148062 0.000042892 -0.000046324 16 1 0.000126452 -0.000060858 0.000007907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774548 RMS 0.000235402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160535 RMS 0.000084264 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 --- 0.00583 0.00923 0.01403 0.01966 0.01979 Eigenvalues --- 0.04010 0.04069 0.05257 0.05356 0.06058 Eigenvalues --- 0.06276 0.06413 0.06585 0.06735 0.07189 Eigenvalues --- 0.07797 0.07855 0.08181 0.08277 0.08677 Eigenvalues --- 0.09686 0.09805 0.14970 0.14991 0.15154 Eigenvalues --- 0.15880 0.19232 0.23596 0.34436 0.34436 Eigenvalues --- 0.34436 0.34443 0.34443 0.34443 0.34499 Eigenvalues --- 0.34596 0.35475 0.36460 0.38576 0.40599 Eigenvalues --- 0.42219 0.461121000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01090 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00883 0.01090 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01359 0.00119 0.00883 -0.01359 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01090 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 0.01090 -0.00942 0.00119 A25 A26 A27 A28 A29 1 0.00883 0.01015 -0.01359 -0.00883 -0.01015 A30 D1 D2 D3 D4 1 0.01359 -0.08357 -0.08269 -0.08944 -0.08856 D5 D6 D7 D8 D9 1 -0.09724 -0.08357 -0.08944 -0.09635 -0.08268 D10 D11 D12 D13 D14 1 -0.08856 0.20355 0.21090 0.20782 0.20782 D15 D16 D17 D18 D19 1 0.21517 0.21209 0.21090 0.21826 0.21517 D20 D21 D22 D23 D24 1 -0.09724 -0.09636 -0.08944 -0.08856 -0.08357 D25 D26 D27 D28 D29 1 -0.08269 -0.08357 -0.08944 -0.08268 -0.08856 D30 D31 D32 D33 D34 1 -0.09724 -0.09636 0.20355 0.20782 0.21090 D35 D36 D37 D38 D39 1 0.20782 0.21209 0.21517 0.21090 0.21517 D40 D41 D42 1 0.21826 -0.09724 -0.09635 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00301 0.00000 0.00583 2 R2 0.00411 0.00000 -0.00028 0.00923 3 R3 0.00303 0.00000 0.00000 0.01403 4 R4 -0.05318 -0.00301 0.00002 0.01966 5 R5 0.00000 0.00000 0.00000 0.01979 6 R6 0.58280 0.00000 0.00000 0.04010 7 R7 -0.00411 0.00000 0.00000 0.04069 8 R8 -0.00303 0.00000 0.00000 0.05257 9 R9 -0.05318 0.00301 0.00000 0.05356 10 R10 -0.00303 0.00000 0.00000 0.06058 11 R11 -0.00411 0.00000 0.00000 0.06276 12 R12 0.05318 -0.00301 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06585 14 R14 0.00411 0.00000 0.00000 0.06735 15 R15 0.00303 0.00000 -0.00004 0.07189 16 R16 -0.58280 0.00000 0.00007 0.07797 17 A1 -0.04418 -0.01090 0.00000 0.07855 18 A2 -0.01418 0.00942 0.00000 0.08181 19 A3 -0.02081 -0.00119 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.00679 0.00438 -0.00010 0.09686 22 A6 0.00679 -0.00438 0.00000 0.09805 23 A7 -0.10989 -0.00883 0.00000 0.14970 24 A8 0.04418 0.01090 0.00000 0.14991 25 A9 0.01418 -0.00942 0.00033 0.15154 26 A10 -0.04296 -0.01015 0.00000 0.15880 27 A11 -0.00030 0.01359 0.00000 0.19232 28 A12 0.02081 0.00119 0.00040 0.23596 29 A13 -0.10989 0.00883 0.00000 0.34436 30 A14 -0.00030 -0.01359 0.00000 0.34436 31 A15 -0.04296 0.01015 0.00000 0.34436 32 A16 0.01418 0.00942 0.00000 0.34443 33 A17 0.04418 -0.01090 0.00000 0.34443 34 A18 0.02081 -0.00119 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34499 36 A20 0.00679 0.00438 0.00000 0.34596 37 A21 -0.00679 -0.00438 0.00019 0.35475 38 A22 -0.04418 0.01090 -0.00028 0.36460 39 A23 -0.01418 -0.00942 0.00000 0.38576 40 A24 -0.02081 0.00119 0.00000 0.40599 41 A25 0.10989 0.00883 0.00000 0.42219 42 A26 0.04296 0.01015 -0.00038 0.46112 43 A27 0.00030 -0.01359 0.000001000.00000 44 A28 0.10989 -0.00883 0.000001000.00000 45 A29 0.04296 -0.01015 0.000001000.00000 46 A30 0.00030 0.01359 0.000001000.00000 47 D1 0.16532 -0.08357 0.000001000.00000 48 D2 0.16395 -0.08269 0.000001000.00000 49 D3 -0.00565 -0.08944 0.000001000.00000 50 D4 -0.00702 -0.08856 0.000001000.00000 51 D5 0.05560 -0.09724 0.000001000.00000 52 D6 0.16532 -0.08357 0.000001000.00000 53 D7 -0.00565 -0.08944 0.000001000.00000 54 D8 0.05424 -0.09635 0.000001000.00000 55 D9 0.16395 -0.08268 0.000001000.00000 56 D10 -0.00702 -0.08856 0.000001000.00000 57 D11 0.00000 0.20355 0.000001000.00000 58 D12 -0.00338 0.21090 0.000001000.00000 59 D13 0.01280 0.20782 0.000001000.00000 60 D14 -0.01280 0.20782 0.000001000.00000 61 D15 -0.01618 0.21517 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00338 0.21090 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01618 0.21517 0.000001000.00000 66 D20 -0.05560 -0.09724 0.000001000.00000 67 D21 -0.05424 -0.09636 0.000001000.00000 68 D22 0.00565 -0.08944 0.000001000.00000 69 D23 0.00702 -0.08856 0.000001000.00000 70 D24 -0.16532 -0.08357 0.000001000.00000 71 D25 -0.16395 -0.08269 0.000001000.00000 72 D26 -0.16532 -0.08357 0.000001000.00000 73 D27 0.00565 -0.08944 0.000001000.00000 74 D28 -0.16395 -0.08268 0.000001000.00000 75 D29 0.00702 -0.08856 0.000001000.00000 76 D30 0.05560 -0.09724 0.000001000.00000 77 D31 0.05424 -0.09636 0.000001000.00000 78 D32 0.00000 0.20355 0.000001000.00000 79 D33 0.01280 0.20782 0.000001000.00000 80 D34 -0.00338 0.21090 0.000001000.00000 81 D35 -0.01280 0.20782 0.000001000.00000 82 D36 0.00000 0.21209 0.000001000.00000 83 D37 -0.01618 0.21517 0.000001000.00000 84 D38 0.00338 0.21090 0.000001000.00000 85 D39 0.01618 0.21517 0.000001000.00000 86 D40 0.00000 0.21826 0.000001000.00000 87 D41 -0.05560 -0.09724 0.000001000.00000 88 D42 -0.05424 -0.09635 0.000001000.00000 RFO step: Lambda0=5.833778380D-03 Lambda=-1.09482614D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02130222 RMS(Int)= 0.00018471 Iteration 2 RMS(Cart)= 0.00023909 RMS(Int)= 0.00005350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 -0.00016 0.00000 0.00043 -0.00689 2.60357 R2 2.02957 -0.00009 0.00000 -0.00019 -0.04189 1.98768 R3 2.02965 0.00011 0.00000 0.00042 0.05831 2.08796 R4 2.61045 -0.00016 0.00000 -0.00056 -0.00689 2.60357 R5 2.03404 -0.00006 0.00000 0.00044 0.00024 2.03428 R6 4.04842 0.00010 0.00000 -0.00896 -0.00176 4.04667 R7 2.02957 -0.00009 0.00000 -0.00019 -0.04189 1.98768 R8 2.02965 0.00011 0.00000 0.00042 0.05831 2.08796 R9 2.61045 -0.00016 0.00000 0.00043 -0.00689 2.60357 R10 2.02965 0.00011 0.00000 0.00042 0.05831 2.08796 R11 2.02957 -0.00009 0.00000 -0.00019 -0.04189 1.98768 R12 2.61045 -0.00016 0.00000 -0.00056 -0.00689 2.60357 R13 2.03404 -0.00006 0.00000 0.00044 0.00024 2.03428 R14 2.02957 -0.00009 0.00000 -0.00019 -0.04189 1.98768 R15 2.02965 0.00011 0.00000 0.00042 0.05831 2.08796 R16 4.04842 0.00010 0.00000 -0.00896 -0.00176 4.04667 A1 2.08903 -0.00005 0.00000 -0.00377 0.04351 2.13253 A2 2.07495 -0.00002 0.00000 0.00129 -0.03287 2.04208 A3 2.00257 -0.00001 0.00000 -0.00101 -0.01337 1.98919 A4 2.12312 0.00016 0.00000 -0.00121 0.02009 2.14321 A5 2.05101 -0.00010 0.00000 -0.00020 -0.01236 2.03865 A6 2.05101 -0.00010 0.00000 -0.00163 -0.01236 2.03865 A7 1.80267 0.00003 0.00000 0.00085 0.00145 1.80412 A8 2.08903 -0.00005 0.00000 -0.00019 0.04351 2.13253 A9 2.07495 -0.00002 0.00000 -0.00180 -0.03287 2.04208 A10 1.76193 0.00012 0.00000 -0.00005 0.01067 1.77261 A11 1.59431 -0.00001 0.00000 0.00444 -0.01391 1.58041 A12 2.00257 -0.00001 0.00000 -0.00062 -0.01337 1.98919 A13 1.80267 0.00003 0.00000 0.00375 0.00145 1.80412 A14 1.59431 -0.00001 0.00000 -0.00002 -0.01391 1.58041 A15 1.76193 0.00012 0.00000 0.00327 0.01067 1.77261 A16 2.07495 -0.00002 0.00000 0.00129 -0.03287 2.04208 A17 2.08903 -0.00005 0.00000 -0.00377 0.04351 2.13253 A18 2.00257 -0.00001 0.00000 -0.00101 -0.01337 1.98919 A19 2.12312 0.00016 0.00000 -0.00121 0.02009 2.14321 A20 2.05101 -0.00010 0.00000 -0.00020 -0.01236 2.03865 A21 2.05101 -0.00010 0.00000 -0.00163 -0.01236 2.03865 A22 2.08903 -0.00005 0.00000 -0.00019 0.04351 2.13253 A23 2.07495 -0.00002 0.00000 -0.00180 -0.03287 2.04208 A24 2.00257 -0.00001 0.00000 -0.00062 -0.01337 1.98919 A25 1.80267 0.00003 0.00000 0.00375 0.00145 1.80412 A26 1.76193 0.00012 0.00000 0.00327 0.01067 1.77261 A27 1.59431 -0.00001 0.00000 -0.00002 -0.01391 1.58041 A28 1.80267 0.00003 0.00000 0.00085 0.00145 1.80412 A29 1.76193 0.00012 0.00000 -0.00005 0.01067 1.77261 A30 1.59431 -0.00001 0.00000 0.00444 -0.01391 1.58041 D1 3.07253 0.00000 0.00000 -0.01516 0.02197 3.09450 D2 0.29942 0.00013 0.00000 -0.00556 0.03886 0.33828 D3 -0.59516 -0.00015 0.00000 -0.02271 0.01159 -0.58356 D4 2.91492 -0.00002 0.00000 -0.01312 0.02848 2.94340 D5 -1.13417 0.00015 0.00000 -0.01181 0.01436 -1.11981 D6 -3.07253 0.00000 0.00000 -0.01224 -0.02197 -3.09450 D7 0.59516 0.00015 0.00000 -0.00661 -0.01159 0.58356 D8 1.63895 0.00001 0.00000 -0.02111 -0.00253 1.63642 D9 -0.29942 -0.00013 0.00000 -0.02155 -0.03886 -0.33828 D10 -2.91492 0.00002 0.00000 -0.01592 -0.02848 -2.94340 D11 0.00000 0.00000 0.00000 0.03337 0.00000 0.00000 D12 2.09675 -0.00002 0.00000 0.03533 -0.03782 2.05893 D13 -2.17014 -0.00001 0.00000 0.03467 -0.05352 -2.22365 D14 2.17014 0.00001 0.00000 0.03347 0.05352 2.22365 D15 -2.01630 0.00000 0.00000 0.03543 0.01569 -2.00061 D16 0.00000 0.00000 0.00000 0.03477 0.00000 0.00000 D17 -2.09675 0.00002 0.00000 0.03383 0.03782 -2.05893 D18 0.00000 0.00000 0.00000 0.03579 0.00000 0.00000 D19 2.01630 0.00000 0.00000 0.03513 -0.01569 2.00061 D20 1.13417 -0.00015 0.00000 -0.02008 -0.01436 1.11981 D21 -1.63895 -0.00001 0.00000 -0.01048 0.00253 -1.63642 D22 -0.59516 -0.00015 0.00000 -0.02271 0.01159 -0.58356 D23 2.91492 -0.00002 0.00000 -0.01312 0.02848 2.94340 D24 3.07253 0.00000 0.00000 -0.01516 0.02197 3.09450 D25 0.29942 0.00013 0.00000 -0.00556 0.03886 0.33828 D26 -3.07253 0.00000 0.00000 -0.01224 -0.02197 -3.09450 D27 0.59516 0.00015 0.00000 -0.00661 -0.01159 0.58356 D28 -0.29942 -0.00013 0.00000 -0.02155 -0.03886 -0.33828 D29 -2.91492 0.00002 0.00000 -0.01592 -0.02848 -2.94340 D30 1.13417 -0.00015 0.00000 -0.02008 -0.01436 1.11981 D31 -1.63895 -0.00001 0.00000 -0.01048 0.00253 -1.63642 D32 0.00000 0.00000 0.00000 0.03337 0.00000 0.00000 D33 2.17014 0.00001 0.00000 0.03347 0.05352 2.22365 D34 -2.09675 0.00002 0.00000 0.03383 0.03782 -2.05893 D35 -2.17014 -0.00001 0.00000 0.03467 -0.05352 -2.22365 D36 0.00000 0.00000 0.00000 0.03477 0.00000 0.00000 D37 2.01630 0.00000 0.00000 0.03513 -0.01569 2.00061 D38 2.09675 -0.00002 0.00000 0.03533 -0.03782 2.05893 D39 -2.01630 0.00000 0.00000 0.03543 0.01569 -2.00061 D40 0.00000 0.00000 0.00000 0.03579 0.00000 0.00000 D41 -1.13417 0.00015 0.00000 -0.01181 0.01436 -1.11981 D42 1.63895 0.00001 0.00000 -0.02111 -0.00253 1.63642 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.054521 0.001800 NO RMS Displacement 0.020099 0.001200 NO Predicted change in Energy= 5.252689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287362 -1.993233 -0.125205 2 6 0 -1.115927 -0.836448 -0.853661 3 6 0 -0.530442 0.295412 -0.329937 4 6 0 -1.886669 0.882582 1.219739 5 6 0 -2.875653 -0.074586 1.157069 6 6 0 -2.643588 -1.406063 1.424472 7 1 0 -3.396163 -2.135246 1.333467 8 1 0 -1.883753 -1.638533 2.192207 9 1 0 -3.737552 0.156607 0.554972 10 1 0 -1.097324 0.739337 1.979493 11 1 0 -2.065069 1.889491 0.973431 12 1 0 -0.441787 1.186701 -0.881395 13 1 0 0.272350 0.146345 0.414451 14 1 0 -1.758006 -0.700425 -1.706935 15 1 0 -1.772881 -2.838036 -0.521359 16 1 0 -0.514079 -2.231524 0.627165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377747 0.000000 3 C 2.419243 1.377747 0.000000 4 C 3.230844 2.801446 2.141405 0.000000 5 C 2.801446 2.778507 2.801446 1.377747 0.000000 6 C 2.141405 2.801446 3.230844 2.419243 1.377747 7 H 2.568061 3.416121 4.109425 3.376210 2.132690 8 H 2.419069 3.241945 3.454389 2.702170 2.121628 9 H 3.329848 3.137407 3.329848 2.096360 1.076495 10 H 3.454389 3.241945 2.419069 1.104902 2.121628 11 H 4.109425 3.416121 2.568061 1.051837 2.132690 12 H 3.376210 2.132690 1.051837 2.568061 3.416121 13 H 2.702170 2.121628 1.104902 2.419069 3.241945 14 H 2.096360 1.076495 2.096360 3.329848 3.137407 15 H 1.051837 2.132690 3.376210 4.109425 3.416121 16 H 1.104902 2.121628 2.702170 3.454389 3.241945 6 7 8 9 10 6 C 0.000000 7 H 1.051837 0.000000 8 H 1.104902 1.808741 0.000000 9 H 2.096360 2.444421 3.056082 0.000000 10 H 2.702170 3.737009 2.513559 3.056082 0.000000 11 H 3.376210 4.254403 3.737009 2.444421 1.808741 12 H 4.109425 4.966818 4.416813 3.739828 2.968930 13 H 3.454389 4.416813 3.315869 4.012377 2.162638 14 H 3.329848 3.739828 4.012377 3.125593 4.012377 15 H 2.568061 2.563072 2.968930 3.739828 4.416813 16 H 2.419069 2.968930 2.162638 4.012377 3.315869 11 12 13 14 15 11 H 0.000000 12 H 2.563072 0.000000 13 H 2.968930 1.808741 0.000000 14 H 3.739828 2.444421 3.056082 0.000000 15 H 4.966818 4.254403 3.737009 2.444421 0.000000 16 H 4.416813 3.737009 2.513559 3.056082 1.808741 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 1.209622 1.070703 0.166755 2 6 0 0.000000 1.389254 -0.410765 3 6 0 -1.209622 1.070703 0.166755 4 6 0 -1.209622 -1.070703 0.166755 5 6 0 0.000000 -1.389254 -0.410765 6 6 0 1.209622 -1.070703 0.166755 7 1 0 2.127201 -1.281536 -0.302241 8 1 0 1.256780 -1.081319 1.270599 9 1 0 0.000000 -1.562797 -1.473180 10 1 0 -1.256780 -1.081319 1.270599 11 1 0 -2.127201 -1.281536 -0.302241 12 1 0 -2.127201 1.281536 -0.302241 13 1 0 -1.256780 1.081319 1.270599 14 1 0 0.000000 1.562797 -1.473180 15 1 0 2.127201 1.281536 -0.302241 16 1 0 1.256780 1.081319 1.270599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339009 3.7650201 2.3788466 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9195000683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.597779480 A.U. after 9 cycles Convg = 0.8940D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028268031 0.009101150 0.028415480 2 6 -0.007686687 0.001593797 -0.010601965 3 6 0.018850836 -0.019372972 0.030962654 4 6 0.025381662 -0.022200452 0.023500280 5 6 -0.010685009 0.002891902 -0.007175967 6 6 0.034798857 0.006273670 0.020953106 7 1 -0.013973625 -0.009347598 -0.003765532 8 1 -0.014757289 0.003002028 -0.013291012 9 1 -0.001634336 0.000577332 0.000411497 10 1 -0.014349028 0.004236458 -0.013401439 11 1 -0.005903773 0.015052658 -0.005948275 12 1 -0.001392055 0.013099338 -0.011103538 13 1 -0.013650951 0.003934231 -0.014199088 14 1 0.000254489 -0.000240423 -0.001746748 15 1 -0.009461908 -0.011300918 -0.008920794 16 1 -0.014059212 0.002699800 -0.014088661 ------------------------------------------------------------------- Cartesian Forces: Max 0.034798857 RMS 0.014370723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020015313 RMS 0.005798728 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 --- 0.00582 0.01185 0.01399 0.01987 0.01998 Eigenvalues --- 0.03889 0.03963 0.04623 0.05028 0.05471 Eigenvalues --- 0.06362 0.06398 0.06655 0.06681 0.07401 Eigenvalues --- 0.07646 0.07845 0.08182 0.08341 0.08768 Eigenvalues --- 0.09597 0.09913 0.12392 0.14933 0.14962 Eigenvalues --- 0.15884 0.19309 0.21371 0.34122 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35799 0.37265 0.38505 0.40690 Eigenvalues --- 0.42217 0.454711000.000001000.000001000.00000 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 0.00292 0.00000 0.00000 -0.00292 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00292 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00292 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01071 0.00928 -0.00151 0.00000 A5 A6 A7 A8 A9 1 0.00446 -0.00446 -0.00888 0.01071 -0.00928 A10 A11 A12 A13 A14 1 -0.01003 0.01357 0.00151 0.00888 -0.01357 A15 A16 A17 A18 A19 1 0.01003 0.00928 -0.01071 -0.00151 0.00000 A20 A21 A22 A23 A24 1 0.00446 -0.00446 0.01071 -0.00928 0.00151 A25 A26 A27 A28 A29 1 0.00888 0.01003 -0.01357 -0.00888 -0.01003 A30 D1 D2 D3 D4 1 0.01357 -0.08311 -0.08220 -0.08932 -0.08841 D5 D6 D7 D8 D9 1 -0.09742 -0.08311 -0.08932 -0.09650 -0.08220 D10 D11 D12 D13 D14 1 -0.08841 0.20430 0.21142 0.20780 0.20780 D15 D16 D17 D18 D19 1 0.21492 0.21131 0.21142 0.21854 0.21492 D20 D21 D22 D23 D24 1 -0.09741 -0.09650 -0.08932 -0.08841 -0.08311 D25 D26 D27 D28 D29 1 -0.08220 -0.08311 -0.08932 -0.08220 -0.08841 D30 D31 D32 D33 D34 1 -0.09741 -0.09650 0.20430 0.20780 0.21142 D35 D36 D37 D38 D39 1 0.20780 0.21131 0.21492 0.21142 0.21492 D40 D41 D42 1 0.21854 -0.09742 -0.09650 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.00292 0.00000 0.00582 2 R2 0.00411 0.00000 -0.00032 0.01185 3 R3 0.00303 0.00000 0.00000 0.01399 4 R4 -0.05339 -0.00292 0.00000 0.01987 5 R5 0.00000 0.00000 -0.00127 0.01998 6 R6 0.58217 0.00000 0.00000 0.03889 7 R7 -0.00411 0.00000 0.00000 0.03963 8 R8 -0.00303 0.00000 0.00891 0.04623 9 R9 -0.05339 0.00292 0.00000 0.05028 10 R10 -0.00303 0.00000 0.00000 0.05471 11 R11 -0.00411 0.00000 0.00000 0.06362 12 R12 0.05339 -0.00292 0.00000 0.06398 13 R13 0.00000 0.00000 0.00000 0.06655 14 R14 0.00411 0.00000 0.00000 0.06681 15 R15 0.00303 0.00000 0.00175 0.07401 16 R16 -0.58217 0.00000 0.00129 0.07646 17 A1 -0.04665 -0.01071 0.00000 0.07845 18 A2 -0.01279 0.00928 0.00000 0.08182 19 A3 -0.02058 -0.00151 0.00000 0.08341 20 A4 0.00000 0.00000 0.00000 0.08768 21 A5 -0.00678 0.00446 -0.00286 0.09597 22 A6 0.00678 -0.00446 0.00000 0.09913 23 A7 -0.11004 -0.00888 0.00096 0.12392 24 A8 0.04665 0.01071 0.00000 0.14933 25 A9 0.01279 -0.00928 0.00000 0.14962 26 A10 -0.03912 -0.01003 0.00000 0.15884 27 A11 -0.00237 0.01357 0.00000 0.19309 28 A12 0.02058 0.00151 -0.01101 0.21371 29 A13 -0.11004 0.00888 -0.01556 0.34122 30 A14 -0.00237 -0.01357 0.00000 0.34436 31 A15 -0.03912 0.01003 0.00000 0.34436 32 A16 0.01279 0.00928 0.00000 0.34436 33 A17 0.04665 -0.01071 0.00000 0.34443 34 A18 0.02058 -0.00151 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00678 0.00446 0.00000 0.34596 37 A21 -0.00678 -0.00446 0.00420 0.35799 38 A22 -0.04665 0.01071 0.04978 0.37265 39 A23 -0.01279 -0.00928 0.00000 0.38505 40 A24 -0.02058 0.00151 0.00000 0.40690 41 A25 0.11004 0.00888 0.00000 0.42217 42 A26 0.03912 0.01003 0.00214 0.45471 43 A27 0.00237 -0.01357 0.000001000.00000 44 A28 0.11004 -0.00888 0.000001000.00000 45 A29 0.03912 -0.01003 0.000001000.00000 46 A30 0.00237 0.01357 0.000001000.00000 47 D1 0.16650 -0.08311 0.000001000.00000 48 D2 0.16511 -0.08220 0.000001000.00000 49 D3 -0.00488 -0.08932 0.000001000.00000 50 D4 -0.00627 -0.08841 0.000001000.00000 51 D5 0.05400 -0.09742 0.000001000.00000 52 D6 0.16650 -0.08311 0.000001000.00000 53 D7 -0.00488 -0.08932 0.000001000.00000 54 D8 0.05261 -0.09650 0.000001000.00000 55 D9 0.16511 -0.08220 0.000001000.00000 56 D10 -0.00627 -0.08841 0.000001000.00000 57 D11 0.00000 0.20430 0.000001000.00000 58 D12 -0.00248 0.21142 0.000001000.00000 59 D13 0.01401 0.20780 0.000001000.00000 60 D14 -0.01401 0.20780 0.000001000.00000 61 D15 -0.01649 0.21492 0.000001000.00000 62 D16 0.00000 0.21131 0.000001000.00000 63 D17 0.00248 0.21142 0.000001000.00000 64 D18 0.00000 0.21854 0.000001000.00000 65 D19 0.01649 0.21492 0.000001000.00000 66 D20 -0.05400 -0.09741 0.000001000.00000 67 D21 -0.05261 -0.09650 0.000001000.00000 68 D22 0.00488 -0.08932 0.000001000.00000 69 D23 0.00627 -0.08841 0.000001000.00000 70 D24 -0.16650 -0.08311 0.000001000.00000 71 D25 -0.16511 -0.08220 0.000001000.00000 72 D26 -0.16650 -0.08311 0.000001000.00000 73 D27 0.00488 -0.08932 0.000001000.00000 74 D28 -0.16511 -0.08220 0.000001000.00000 75 D29 0.00627 -0.08841 0.000001000.00000 76 D30 0.05400 -0.09741 0.000001000.00000 77 D31 0.05261 -0.09650 0.000001000.00000 78 D32 0.00000 0.20430 0.000001000.00000 79 D33 0.01401 0.20780 0.000001000.00000 80 D34 -0.00248 0.21142 0.000001000.00000 81 D35 -0.01401 0.20780 0.000001000.00000 82 D36 0.00000 0.21131 0.000001000.00000 83 D37 -0.01649 0.21492 0.000001000.00000 84 D38 0.00248 0.21142 0.000001000.00000 85 D39 0.01649 0.21492 0.000001000.00000 86 D40 0.00000 0.21854 0.000001000.00000 87 D41 -0.05400 -0.09742 0.000001000.00000 88 D42 -0.05261 -0.09650 0.000001000.00000 RFO step: Lambda0=5.819609611D-03 Lambda=-9.40591395D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01765432 RMS(Int)= 0.00073410 Iteration 2 RMS(Cart)= 0.00062893 RMS(Int)= 0.00013318 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00013318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60357 0.00205 0.00000 0.00662 0.00382 2.60738 R2 1.98768 0.01680 0.00000 0.04089 0.02469 2.01237 R3 2.08796 -0.02002 0.00000 -0.05596 -0.03374 2.05423 R4 2.60357 0.00205 0.00000 0.00625 0.00382 2.60738 R5 2.03428 0.00120 0.00000 0.00041 0.00038 2.03466 R6 4.04667 0.00089 0.00000 -0.00229 0.00055 4.04721 R7 1.98768 0.01680 0.00000 0.04089 0.02469 2.01237 R8 2.08796 -0.02002 0.00000 -0.05596 -0.03374 2.05423 R9 2.60357 0.00205 0.00000 0.00662 0.00382 2.60738 R10 2.08796 -0.02002 0.00000 -0.05596 -0.03374 2.05423 R11 1.98768 0.01680 0.00000 0.04089 0.02469 2.01237 R12 2.60357 0.00205 0.00000 0.00625 0.00382 2.60738 R13 2.03428 0.00120 0.00000 0.00041 0.00038 2.03466 R14 1.98768 0.01680 0.00000 0.04089 0.02469 2.01237 R15 2.08796 -0.02002 0.00000 -0.05596 -0.03374 2.05423 R16 4.04667 0.00089 0.00000 -0.00229 0.00055 4.04721 A1 2.13253 -0.00299 0.00000 -0.03846 -0.02047 2.11207 A2 2.04208 0.00192 0.00000 0.02823 0.01503 2.05710 A3 1.98919 0.00067 0.00000 0.01035 0.00599 1.99519 A4 2.14321 -0.00513 0.00000 -0.02012 -0.01180 2.13141 A5 2.03865 0.00251 0.00000 0.01130 0.00658 2.04523 A6 2.03865 0.00251 0.00000 0.01074 0.00658 2.04523 A7 1.80412 0.00091 0.00000 0.00045 0.00057 1.80469 A8 2.13253 -0.00299 0.00000 -0.03711 -0.02047 2.11207 A9 2.04208 0.00192 0.00000 0.02706 0.01503 2.05710 A10 1.77261 -0.00017 0.00000 -0.00733 -0.00367 1.76893 A11 1.58041 0.00046 0.00000 0.01279 0.00549 1.58589 A12 1.98919 0.00067 0.00000 0.01054 0.00599 1.99519 A13 1.80412 0.00091 0.00000 0.00157 0.00057 1.80469 A14 1.58041 0.00046 0.00000 0.01108 0.00549 1.58589 A15 1.77261 -0.00017 0.00000 -0.00607 -0.00367 1.76893 A16 2.04208 0.00192 0.00000 0.02823 0.01503 2.05710 A17 2.13253 -0.00299 0.00000 -0.03846 -0.02047 2.11207 A18 1.98919 0.00067 0.00000 0.01035 0.00599 1.99519 A19 2.14321 -0.00513 0.00000 -0.02012 -0.01180 2.13141 A20 2.03865 0.00251 0.00000 0.01130 0.00658 2.04523 A21 2.03865 0.00251 0.00000 0.01074 0.00658 2.04523 A22 2.13253 -0.00299 0.00000 -0.03711 -0.02047 2.11207 A23 2.04208 0.00192 0.00000 0.02706 0.01503 2.05710 A24 1.98919 0.00067 0.00000 0.01054 0.00599 1.99519 A25 1.80412 0.00091 0.00000 0.00157 0.00057 1.80469 A26 1.77261 -0.00017 0.00000 -0.00607 -0.00367 1.76893 A27 1.58041 0.00046 0.00000 0.01108 0.00549 1.58589 A28 1.80412 0.00091 0.00000 0.00045 0.00057 1.80469 A29 1.77261 -0.00017 0.00000 -0.00733 -0.00367 1.76893 A30 1.58041 0.00046 0.00000 0.01279 0.00549 1.58589 D1 3.09450 -0.00009 0.00000 -0.02361 -0.00932 3.08518 D2 0.33828 -0.00045 0.00000 -0.03205 -0.01502 0.32325 D3 -0.58356 -0.00063 0.00000 -0.01915 -0.00593 -0.58949 D4 2.94340 -0.00099 0.00000 -0.02759 -0.01163 2.93177 D5 -1.11981 -0.00099 0.00000 -0.01554 -0.00550 -1.12531 D6 -3.09450 0.00009 0.00000 0.01316 0.00932 -3.08518 D7 0.58356 0.00063 0.00000 0.00792 0.00593 0.58949 D8 1.63642 -0.00064 0.00000 -0.00700 0.00020 1.63662 D9 -0.33828 0.00045 0.00000 0.02171 0.01502 -0.32325 D10 -2.94340 0.00099 0.00000 0.01646 0.01163 -2.93177 D11 0.00000 0.00000 0.00000 0.01285 0.00000 0.00000 D12 2.05893 0.00225 0.00000 0.04538 0.01720 2.07613 D13 -2.22365 0.00302 0.00000 0.05791 0.02421 -2.19944 D14 2.22365 -0.00302 0.00000 -0.03177 -0.02421 2.19944 D15 -2.00061 -0.00078 0.00000 0.00076 -0.00701 -2.00762 D16 0.00000 0.00000 0.00000 0.01329 0.00000 0.00000 D17 -2.05893 -0.00225 0.00000 -0.01878 -0.01720 -2.07613 D18 0.00000 0.00000 0.00000 0.01375 0.00000 0.00000 D19 2.00061 0.00078 0.00000 0.02628 0.00701 2.00762 D20 1.11981 0.00099 0.00000 0.00329 0.00550 1.12531 D21 -1.63642 0.00064 0.00000 -0.00514 -0.00020 -1.63662 D22 -0.58356 -0.00063 0.00000 -0.01915 -0.00593 -0.58949 D23 2.94340 -0.00099 0.00000 -0.02759 -0.01163 2.93177 D24 3.09450 -0.00009 0.00000 -0.02361 -0.00932 3.08518 D25 0.33828 -0.00045 0.00000 -0.03205 -0.01502 0.32325 D26 -3.09450 0.00009 0.00000 0.01316 0.00932 -3.08518 D27 0.58356 0.00063 0.00000 0.00792 0.00593 0.58949 D28 -0.33828 0.00045 0.00000 0.02171 0.01502 -0.32325 D29 -2.94340 0.00099 0.00000 0.01646 0.01163 -2.93177 D30 1.11981 0.00099 0.00000 0.00329 0.00550 1.12531 D31 -1.63642 0.00064 0.00000 -0.00514 -0.00020 -1.63662 D32 0.00000 0.00000 0.00000 0.01285 0.00000 0.00000 D33 2.22365 -0.00302 0.00000 -0.03177 -0.02421 2.19944 D34 -2.05893 -0.00225 0.00000 -0.01878 -0.01720 -2.07613 D35 -2.22365 0.00302 0.00000 0.05791 0.02421 -2.19944 D36 0.00000 0.00000 0.00000 0.01329 0.00000 0.00000 D37 2.00061 0.00078 0.00000 0.02628 0.00701 2.00762 D38 2.05893 0.00225 0.00000 0.04538 0.01720 2.07613 D39 -2.00061 -0.00078 0.00000 0.00076 -0.00701 -2.00762 D40 0.00000 0.00000 0.00000 0.01375 0.00000 0.00000 D41 -1.11981 -0.00099 0.00000 -0.01554 -0.00550 -1.12531 D42 1.63642 -0.00064 0.00000 -0.00700 0.00020 1.63662 Item Value Threshold Converged? Maximum Force 0.020015 0.000450 NO RMS Force 0.005799 0.000300 NO Maximum Displacement 0.022641 0.001800 NO RMS Displacement 0.008855 0.001200 NO Predicted change in Energy=-3.987355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275380 -1.993983 -0.114634 2 6 0 -1.109896 -0.838086 -0.849670 3 6 0 -0.519803 0.290605 -0.319004 4 6 0 -1.876212 0.877854 1.230882 5 6 0 -2.871370 -0.075467 1.163058 6 6 0 -2.631790 -1.406735 1.435251 7 1 0 -3.400698 -2.135655 1.328172 8 1 0 -1.892109 -1.644742 2.195451 9 1 0 -3.734313 0.156189 0.562274 10 1 0 -1.100197 0.749708 1.981253 11 1 0 -2.068755 1.891650 0.967906 12 1 0 -0.446830 1.189448 -0.885368 13 1 0 0.276997 0.153461 0.407619 14 1 0 -1.750817 -0.702553 -1.704145 15 1 0 -1.778774 -2.837857 -0.525102 16 1 0 -0.514915 -2.240990 0.621816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379769 0.000000 3 C 2.414956 1.379769 0.000000 4 C 3.227826 2.803638 2.141694 0.000000 5 C 2.803638 2.781268 2.803638 1.379769 0.000000 6 C 2.141694 2.803638 3.227826 2.414956 1.379769 7 H 2.572690 3.416790 4.110898 3.378574 2.133501 8 H 2.416364 3.245814 3.457062 2.700766 2.118351 9 H 3.335835 3.141613 3.335835 2.102469 1.076697 10 H 3.457062 3.245814 2.416364 1.087050 2.118351 11 H 4.110898 3.416790 2.572690 1.064900 2.133501 12 H 3.378574 2.133501 1.064900 2.572690 3.416790 13 H 2.700766 2.118351 1.087050 2.416364 3.245814 14 H 2.102469 1.076697 2.102469 3.335835 3.141613 15 H 1.064900 2.133501 3.378574 4.110898 3.416790 16 H 1.087050 2.118351 2.700766 3.457062 3.245814 6 7 8 9 10 6 C 0.000000 7 H 1.064900 0.000000 8 H 1.087050 1.808040 0.000000 9 H 2.102469 2.439354 3.050301 0.000000 10 H 2.700766 3.747552 2.531086 3.050301 0.000000 11 H 3.378574 4.257118 3.747552 2.439354 1.808040 12 H 4.110898 4.968038 4.428647 3.737758 2.972840 13 H 3.457062 4.428647 3.336900 4.014291 2.174512 14 H 3.335835 3.737758 4.014291 3.131829 4.014291 15 H 2.572690 2.560928 2.972840 3.737758 4.428647 16 H 2.416364 2.972840 2.174512 4.014291 3.336900 11 12 13 14 15 11 H 0.000000 12 H 2.560928 0.000000 13 H 2.972840 1.808040 0.000000 14 H 3.737758 2.439354 3.050301 0.000000 15 H 4.968038 4.257118 3.747552 2.439354 0.000000 16 H 4.428647 3.747552 2.531086 3.050301 1.808040 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 1.207478 1.070847 0.172930 2 6 0 0.000000 1.390634 -0.413154 3 6 0 -1.207478 1.070847 0.172930 4 6 0 -1.207478 -1.070847 0.172930 5 6 0 0.000000 -1.390634 -0.413154 6 6 0 1.207478 -1.070847 0.172930 7 1 0 2.128559 -1.280464 -0.318681 8 1 0 1.265543 -1.087256 1.258305 9 1 0 0.000000 -1.565915 -1.475488 10 1 0 -1.265543 -1.087256 1.258305 11 1 0 -2.128559 -1.280464 -0.318681 12 1 0 -2.128559 1.280464 -0.318681 13 1 0 -1.265543 1.087256 1.258305 14 1 0 0.000000 1.565915 -1.475488 15 1 0 2.128559 1.280464 -0.318681 16 1 0 1.265543 1.087256 1.258305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361948 3.7580942 2.3784983 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8458259833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.601795229 A.U. after 9 cycles Convg = 0.7281D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012572414 0.003229629 0.012808470 2 6 -0.004233306 0.000930112 -0.005253565 3 6 0.008877409 -0.007942702 0.013807899 4 6 0.011654143 -0.009144872 0.010635096 5 6 -0.005329896 0.001404874 -0.004000559 6 6 0.015349148 0.002027459 0.009635666 7 1 -0.005721951 -0.003159429 -0.001929766 8 1 -0.006539929 0.001242835 -0.005776877 9 1 -0.000673731 0.000262408 0.000442528 10 1 -0.006301171 0.001964752 -0.005841456 11 1 -0.002833610 0.005573850 -0.002711008 12 1 -0.001109570 0.004827438 -0.004680963 13 1 -0.005918409 0.001799038 -0.006278814 14 1 0.000363538 -0.000186671 -0.000742696 15 1 -0.003997911 -0.003905841 -0.003899721 16 1 -0.006157168 0.001077121 -0.006214235 ------------------------------------------------------------------- Cartesian Forces: Max 0.015349148 RMS 0.006326134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008762098 RMS 0.002461062 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 --- 0.00582 0.01399 0.01568 0.01985 0.01987 Eigenvalues --- 0.03941 0.04018 0.04921 0.05133 0.05420 Eigenvalues --- 0.06325 0.06413 0.06622 0.06703 0.07297 Eigenvalues --- 0.07583 0.07842 0.08184 0.08315 0.08732 Eigenvalues --- 0.09498 0.09872 0.12105 0.14934 0.14960 Eigenvalues --- 0.15902 0.19270 0.21355 0.33258 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35792 0.37559 0.38547 0.40644 Eigenvalues --- 0.42213 0.454561000.000001000.000001000.00000 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 0.00297 0.00000 0.00000 -0.00297 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00297 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00297 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01077 0.00932 -0.00136 0.00000 A5 A6 A7 A8 A9 1 0.00446 -0.00446 -0.00885 0.01077 -0.00932 A10 A11 A12 A13 A14 1 -0.01006 0.01357 0.00136 0.00885 -0.01357 A15 A16 A17 A18 A19 1 0.01006 0.00932 -0.01077 -0.00136 0.00000 A20 A21 A22 A23 A24 1 0.00446 -0.00446 0.01077 -0.00932 0.00136 A25 A26 A27 A28 A29 1 0.00885 0.01006 -0.01357 -0.00885 -0.01006 A30 D1 D2 D3 D4 1 0.01357 -0.08331 -0.08239 -0.08933 -0.08841 D5 D6 D7 D8 D9 1 -0.09728 -0.08331 -0.08933 -0.09636 -0.08239 D10 D11 D12 D13 D14 1 -0.08841 0.20404 0.21123 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21504 0.21165 0.21123 0.21842 0.21504 D20 D21 D22 D23 D24 1 -0.09728 -0.09636 -0.08933 -0.08841 -0.08331 D25 D26 D27 D28 D29 1 -0.08239 -0.08331 -0.08933 -0.08239 -0.08841 D30 D31 D32 D33 D34 1 -0.09728 -0.09636 0.20404 0.20785 0.21123 D35 D36 D37 D38 D39 1 0.20785 0.21165 0.21504 0.21123 0.21504 D40 D41 D42 1 0.21842 -0.09728 -0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05329 0.00297 0.00000 0.00582 2 R2 0.00411 0.00000 0.00000 0.01399 3 R3 0.00303 0.00000 -0.00076 0.01568 4 R4 -0.05329 -0.00297 0.00000 0.01985 5 R5 0.00000 0.00000 -0.00109 0.01987 6 R6 0.58244 0.00000 0.00000 0.03941 7 R7 -0.00411 0.00000 0.00000 0.04018 8 R8 -0.00303 0.00000 0.00508 0.04921 9 R9 -0.05329 0.00297 0.00000 0.05133 10 R10 -0.00303 0.00000 0.00000 0.05420 11 R11 -0.00411 0.00000 0.00000 0.06325 12 R12 0.05329 -0.00297 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06622 14 R14 0.00411 0.00000 0.00000 0.06703 15 R15 0.00303 0.00000 0.00117 0.07297 16 R16 -0.58244 0.00000 0.00069 0.07583 17 A1 -0.04569 -0.01077 0.00000 0.07842 18 A2 -0.01345 0.00932 0.00000 0.08184 19 A3 -0.02073 -0.00136 0.00000 0.08315 20 A4 0.00000 0.00000 0.00000 0.08732 21 A5 -0.00678 0.00446 -0.00194 0.09498 22 A6 0.00678 -0.00446 0.00000 0.09872 23 A7 -0.10995 -0.00885 0.00039 0.12105 24 A8 0.04569 0.01077 0.00000 0.14934 25 A9 0.01345 -0.00932 0.00000 0.14960 26 A10 -0.04086 -0.01006 0.00000 0.15902 27 A11 -0.00152 0.01357 0.00000 0.19270 28 A12 0.02073 0.00136 -0.00537 0.21355 29 A13 -0.10995 0.00885 -0.01021 0.33258 30 A14 -0.00152 -0.01357 0.00000 0.34436 31 A15 -0.04086 0.01006 0.00000 0.34436 32 A16 0.01345 0.00932 0.00000 0.34436 33 A17 0.04569 -0.01077 0.00000 0.34443 34 A18 0.02073 -0.00136 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00678 0.00446 0.00000 0.34596 37 A21 -0.00678 -0.00446 0.00129 0.35792 38 A22 -0.04569 0.01077 0.01909 0.37559 39 A23 -0.01345 -0.00932 0.00000 0.38547 40 A24 -0.02073 0.00136 0.00000 0.40644 41 A25 0.10995 0.00885 0.00000 0.42213 42 A26 0.04086 0.01006 0.00068 0.45456 43 A27 0.00152 -0.01357 0.000001000.00000 44 A28 0.10995 -0.00885 0.000001000.00000 45 A29 0.04086 -0.01006 0.000001000.00000 46 A30 0.00152 0.01357 0.000001000.00000 47 D1 0.16593 -0.08331 0.000001000.00000 48 D2 0.16454 -0.08239 0.000001000.00000 49 D3 -0.00519 -0.08933 0.000001000.00000 50 D4 -0.00658 -0.08841 0.000001000.00000 51 D5 0.05486 -0.09728 0.000001000.00000 52 D6 0.16593 -0.08331 0.000001000.00000 53 D7 -0.00519 -0.08933 0.000001000.00000 54 D8 0.05347 -0.09636 0.000001000.00000 55 D9 0.16454 -0.08239 0.000001000.00000 56 D10 -0.00658 -0.08841 0.000001000.00000 57 D11 0.00000 0.20404 0.000001000.00000 58 D12 -0.00284 0.21123 0.000001000.00000 59 D13 0.01357 0.20785 0.000001000.00000 60 D14 -0.01357 0.20785 0.000001000.00000 61 D15 -0.01641 0.21504 0.000001000.00000 62 D16 0.00000 0.21165 0.000001000.00000 63 D17 0.00284 0.21123 0.000001000.00000 64 D18 0.00000 0.21842 0.000001000.00000 65 D19 0.01641 0.21504 0.000001000.00000 66 D20 -0.05486 -0.09728 0.000001000.00000 67 D21 -0.05347 -0.09636 0.000001000.00000 68 D22 0.00519 -0.08933 0.000001000.00000 69 D23 0.00658 -0.08841 0.000001000.00000 70 D24 -0.16593 -0.08331 0.000001000.00000 71 D25 -0.16454 -0.08239 0.000001000.00000 72 D26 -0.16593 -0.08331 0.000001000.00000 73 D27 0.00519 -0.08933 0.000001000.00000 74 D28 -0.16454 -0.08239 0.000001000.00000 75 D29 0.00658 -0.08841 0.000001000.00000 76 D30 0.05486 -0.09728 0.000001000.00000 77 D31 0.05347 -0.09636 0.000001000.00000 78 D32 0.00000 0.20404 0.000001000.00000 79 D33 0.01357 0.20785 0.000001000.00000 80 D34 -0.00284 0.21123 0.000001000.00000 81 D35 -0.01357 0.20785 0.000001000.00000 82 D36 0.00000 0.21165 0.000001000.00000 83 D37 -0.01641 0.21504 0.000001000.00000 84 D38 0.00284 0.21123 0.000001000.00000 85 D39 0.01641 0.21504 0.000001000.00000 86 D40 0.00000 0.21842 0.000001000.00000 87 D41 -0.05486 -0.09728 0.000001000.00000 88 D42 -0.05347 -0.09636 0.000001000.00000 RFO step: Lambda0=5.821676379D-03 Lambda=-2.06929499D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01204811 RMS(Int)= 0.00027678 Iteration 2 RMS(Cart)= 0.00024014 RMS(Int)= 0.00006020 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 0.00088 0.00000 0.00309 0.00198 2.60936 R2 2.01237 0.00649 0.00000 0.01392 0.00736 2.01973 R3 2.05423 -0.00876 0.00000 -0.02706 -0.01825 2.03598 R4 2.60738 0.00088 0.00000 0.00295 0.00198 2.60936 R5 2.03466 0.00035 0.00000 -0.00107 -0.00108 2.03358 R6 4.04721 0.00031 0.00000 -0.00549 -0.00434 4.04288 R7 2.01237 0.00649 0.00000 0.01392 0.00736 2.01973 R8 2.05423 -0.00876 0.00000 -0.02706 -0.01825 2.03598 R9 2.60738 0.00088 0.00000 0.00309 0.00198 2.60936 R10 2.05423 -0.00876 0.00000 -0.02706 -0.01825 2.03598 R11 2.01237 0.00649 0.00000 0.01392 0.00736 2.01973 R12 2.60738 0.00088 0.00000 0.00295 0.00198 2.60936 R13 2.03466 0.00035 0.00000 -0.00107 -0.00108 2.03358 R14 2.01237 0.00649 0.00000 0.01392 0.00736 2.01973 R15 2.05423 -0.00876 0.00000 -0.02706 -0.01825 2.03598 R16 4.04721 0.00031 0.00000 -0.00549 -0.00434 4.04288 A1 2.11207 -0.00163 0.00000 -0.02671 -0.01957 2.09249 A2 2.05710 0.00107 0.00000 0.01885 0.01355 2.07065 A3 1.99519 0.00037 0.00000 0.00682 0.00520 2.00039 A4 2.13141 -0.00229 0.00000 -0.00849 -0.00516 2.12625 A5 2.04523 0.00113 0.00000 0.00532 0.00343 2.04866 A6 2.04523 0.00113 0.00000 0.00510 0.00343 2.04866 A7 1.80469 0.00036 0.00000 0.00012 0.00017 1.80487 A8 2.11207 -0.00163 0.00000 -0.02617 -0.01957 2.09249 A9 2.05710 0.00107 0.00000 0.01839 0.01355 2.07065 A10 1.76893 -0.00004 0.00000 -0.00302 -0.00156 1.76738 A11 1.58589 0.00028 0.00000 0.00884 0.00589 1.59178 A12 1.99519 0.00037 0.00000 0.00689 0.00520 2.00039 A13 1.80469 0.00036 0.00000 0.00056 0.00017 1.80487 A14 1.58589 0.00028 0.00000 0.00816 0.00589 1.59178 A15 1.76893 -0.00004 0.00000 -0.00251 -0.00156 1.76738 A16 2.05710 0.00107 0.00000 0.01885 0.01355 2.07065 A17 2.11207 -0.00163 0.00000 -0.02671 -0.01957 2.09249 A18 1.99519 0.00037 0.00000 0.00682 0.00520 2.00039 A19 2.13141 -0.00229 0.00000 -0.00849 -0.00516 2.12625 A20 2.04523 0.00113 0.00000 0.00532 0.00343 2.04866 A21 2.04523 0.00113 0.00000 0.00510 0.00343 2.04866 A22 2.11207 -0.00163 0.00000 -0.02617 -0.01957 2.09249 A23 2.05710 0.00107 0.00000 0.01839 0.01355 2.07065 A24 1.99519 0.00037 0.00000 0.00689 0.00520 2.00039 A25 1.80469 0.00036 0.00000 0.00056 0.00017 1.80487 A26 1.76893 -0.00004 0.00000 -0.00251 -0.00156 1.76738 A27 1.58589 0.00028 0.00000 0.00816 0.00589 1.59178 A28 1.80469 0.00036 0.00000 0.00012 0.00017 1.80487 A29 1.76893 -0.00004 0.00000 -0.00302 -0.00156 1.76738 A30 1.58589 0.00028 0.00000 0.00884 0.00589 1.59178 D1 3.08518 -0.00008 0.00000 -0.01461 -0.00898 3.07620 D2 0.32325 -0.00029 0.00000 -0.02160 -0.01490 0.30835 D3 -0.58949 -0.00035 0.00000 -0.01426 -0.00889 -0.59838 D4 2.93177 -0.00056 0.00000 -0.02126 -0.01481 2.91696 D5 -1.12531 -0.00053 0.00000 -0.00651 -0.00253 -1.12784 D6 -3.08518 0.00008 0.00000 0.01043 0.00898 -3.07620 D7 0.58949 0.00035 0.00000 0.00978 0.00889 0.59838 D8 1.63662 -0.00032 0.00000 0.00053 0.00339 1.64001 D9 -0.32325 0.00029 0.00000 0.01747 0.01490 -0.30835 D10 -2.93177 0.00056 0.00000 0.01682 0.01481 -2.91696 D11 0.00000 0.00000 0.00000 0.00512 0.00000 0.00000 D12 2.07613 0.00124 0.00000 0.02708 0.01579 2.09192 D13 -2.19944 0.00168 0.00000 0.03567 0.02230 -2.17714 D14 2.19944 -0.00168 0.00000 -0.02524 -0.02230 2.17714 D15 -2.00762 -0.00044 0.00000 -0.00328 -0.00651 -2.01413 D16 0.00000 0.00000 0.00000 0.00531 0.00000 0.00000 D17 -2.07613 -0.00124 0.00000 -0.01648 -0.01579 -2.09192 D18 0.00000 0.00000 0.00000 0.00548 0.00000 0.00000 D19 2.00762 0.00044 0.00000 0.01407 0.00651 2.01413 D20 1.12531 0.00053 0.00000 0.00163 0.00253 1.12784 D21 -1.63662 0.00032 0.00000 -0.00536 -0.00339 -1.64001 D22 -0.58949 -0.00035 0.00000 -0.01426 -0.00889 -0.59838 D23 2.93177 -0.00056 0.00000 -0.02126 -0.01481 2.91696 D24 3.08518 -0.00008 0.00000 -0.01461 -0.00898 3.07620 D25 0.32325 -0.00029 0.00000 -0.02160 -0.01490 0.30835 D26 -3.08518 0.00008 0.00000 0.01043 0.00898 -3.07620 D27 0.58949 0.00035 0.00000 0.00978 0.00889 0.59838 D28 -0.32325 0.00029 0.00000 0.01747 0.01490 -0.30835 D29 -2.93177 0.00056 0.00000 0.01682 0.01481 -2.91696 D30 1.12531 0.00053 0.00000 0.00163 0.00253 1.12784 D31 -1.63662 0.00032 0.00000 -0.00536 -0.00339 -1.64001 D32 0.00000 0.00000 0.00000 0.00512 0.00000 0.00000 D33 2.19944 -0.00168 0.00000 -0.02524 -0.02230 2.17714 D34 -2.07613 -0.00124 0.00000 -0.01648 -0.01579 -2.09192 D35 -2.19944 0.00168 0.00000 0.03567 0.02230 -2.17714 D36 0.00000 0.00000 0.00000 0.00531 0.00000 0.00000 D37 2.00762 0.00044 0.00000 0.01407 0.00651 2.01413 D38 2.07613 0.00124 0.00000 0.02708 0.01579 2.09192 D39 -2.00762 -0.00044 0.00000 -0.00328 -0.00651 -2.01413 D40 0.00000 0.00000 0.00000 0.00548 0.00000 0.00000 D41 -1.12531 -0.00053 0.00000 -0.00651 -0.00253 -1.12784 D42 1.63662 -0.00032 0.00000 0.00053 0.00339 1.64001 Item Value Threshold Converged? Maximum Force 0.008762 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.025354 0.001800 NO RMS Displacement 0.008857 0.001200 NO Predicted change in Energy=-9.259081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268917 -1.994593 -0.107160 2 6 0 -1.106123 -0.838927 -0.845120 3 6 0 -0.513848 0.288458 -0.311392 4 6 0 -1.868803 0.875077 1.236831 5 6 0 -2.866746 -0.076676 1.166635 6 6 0 -2.623872 -1.407974 1.441063 7 1 0 -3.404361 -2.127916 1.319252 8 1 0 -1.899802 -1.655115 2.199631 9 1 0 -3.731229 0.155808 0.569420 10 1 0 -1.100022 0.763125 1.983305 11 1 0 -2.076754 1.886277 0.960159 12 1 0 -0.457380 1.185179 -0.890201 13 1 0 0.283572 0.164106 0.402357 14 1 0 -1.743789 -0.704641 -1.701506 15 1 0 -1.784987 -2.829014 -0.531108 16 1 0 -0.516208 -2.254133 0.618682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380815 0.000000 3 C 2.413330 1.380815 0.000000 4 C 3.225087 2.802501 2.139398 0.000000 5 C 2.802501 2.779924 2.802501 1.380815 0.000000 6 C 2.139398 2.802501 3.225087 2.413330 1.380815 7 H 2.571487 3.409970 4.105232 3.373825 2.126007 8 H 2.415481 3.250630 3.464618 2.707363 2.119794 9 H 3.338408 3.143502 3.338408 2.105093 1.076126 10 H 3.464618 3.250630 2.415481 1.077395 2.119794 11 H 4.105232 3.409970 2.571487 1.068792 2.126007 12 H 3.373825 2.126007 1.068792 2.571487 3.409970 13 H 2.707363 2.119794 1.077395 2.415481 3.250630 14 H 2.105093 1.076126 2.105093 3.338408 3.143502 15 H 1.068792 2.126007 3.373825 4.105232 3.409970 16 H 1.077395 2.119794 2.707363 3.464618 3.250630 6 7 8 9 10 6 C 0.000000 7 H 1.068792 0.000000 8 H 1.077395 1.806185 0.000000 9 H 2.105093 2.425796 3.048139 0.000000 10 H 2.707363 3.756203 2.556233 3.048139 0.000000 11 H 3.373825 4.243258 3.756203 2.425796 1.806185 12 H 4.105232 4.954087 4.437895 3.729368 2.974585 13 H 3.464618 4.437895 3.362571 4.018284 2.184618 14 H 3.338408 3.729368 4.018284 3.138056 4.018284 15 H 2.571487 2.556901 2.974585 3.729368 4.437895 16 H 2.415481 2.974585 2.184618 4.018284 3.362571 11 12 13 14 15 11 H 0.000000 12 H 2.556901 0.000000 13 H 2.974585 1.806185 0.000000 14 H 3.729368 2.425796 3.048139 0.000000 15 H 4.954087 4.243258 3.756203 2.425796 0.000000 16 H 4.437895 3.756203 2.556233 3.048139 1.806185 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 1.206665 1.069699 0.176700 2 6 0 0.000000 1.389962 -0.413251 3 6 0 -1.206665 1.069699 0.176700 4 6 0 -1.206665 -1.069699 0.176700 5 6 0 0.000000 -1.389962 -0.413251 6 6 0 1.206665 -1.069699 0.176700 7 1 0 2.121629 -1.278451 -0.334750 8 1 0 1.278116 -1.092309 1.251486 9 1 0 0.000000 -1.569028 -1.474374 10 1 0 -1.278116 -1.092309 1.251486 11 1 0 -2.121629 -1.278451 -0.334750 12 1 0 -2.121629 1.278451 -0.334750 13 1 0 -1.278116 1.092309 1.251486 14 1 0 0.000000 1.569028 -1.474374 15 1 0 2.121629 1.278451 -0.334750 16 1 0 1.278116 1.092309 1.251486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382508 3.7604977 2.3807785 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9211348549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602681186 A.U. after 9 cycles Convg = 0.4397D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004196544 0.002147712 0.003944516 2 6 -0.000801798 0.000159490 -0.001181448 3 6 0.002312444 -0.003549111 0.004454130 4 6 0.003307566 -0.003979943 0.003317065 5 6 -0.001186161 0.000325897 -0.000742260 6 6 0.005191666 0.001716880 0.002807451 7 1 -0.002914496 -0.002402445 -0.000800387 8 1 -0.001665493 0.000428666 -0.001452048 9 1 -0.000341687 0.000106416 -0.000073670 10 1 -0.001670072 0.000414821 -0.001450810 11 1 -0.000964105 0.003494817 -0.001327931 12 1 -0.000194113 0.003161454 -0.002207753 13 1 -0.001516113 0.000348166 -0.001626729 14 1 -0.000098146 0.000000976 -0.000351949 15 1 -0.002144504 -0.002735808 -0.001680209 16 1 -0.001511534 0.000362011 -0.001627968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005191666 RMS 0.002214618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003837835 RMS 0.000970947 Search for a saddle point. Step number 22 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 22 Eigenvalues --- 0.00583 0.01399 0.01638 0.01982 0.02135 Eigenvalues --- 0.03989 0.04055 0.05127 0.05233 0.05371 Eigenvalues --- 0.06289 0.06424 0.06602 0.06733 0.07281 Eigenvalues --- 0.07720 0.07839 0.08179 0.08290 0.08701 Eigenvalues --- 0.09196 0.09840 0.11304 0.14951 0.14975 Eigenvalues --- 0.15910 0.19267 0.21549 0.33811 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35730 0.36758 0.38571 0.40615 Eigenvalues --- 0.42213 0.455311000.000001000.000001000.00000 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 0.00299 0.00000 0.00000 -0.00299 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00299 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00299 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01082 0.00938 -0.00122 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00874 0.01082 -0.00938 A10 A11 A12 A13 A14 1 -0.01009 0.01357 0.00122 0.00874 -0.01357 A15 A16 A17 A18 A19 1 0.01009 0.00938 -0.01082 -0.00122 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 0.01082 -0.00938 0.00122 A25 A26 A27 A28 A29 1 0.00874 0.01009 -0.01357 -0.00874 -0.01009 A30 D1 D2 D3 D4 1 0.01357 -0.08365 -0.08275 -0.08940 -0.08850 D5 D6 D7 D8 D9 1 -0.09726 -0.08365 -0.08940 -0.09636 -0.08275 D10 D11 D12 D13 D14 1 -0.08850 0.20373 0.21100 0.20781 0.20781 D15 D16 D17 D18 D19 1 0.21508 0.21189 0.21100 0.21827 0.21508 D20 D21 D22 D23 D24 1 -0.09726 -0.09636 -0.08940 -0.08850 -0.08365 D25 D26 D27 D28 D29 1 -0.08275 -0.08365 -0.08940 -0.08275 -0.08850 D30 D31 D32 D33 D34 1 -0.09726 -0.09636 0.20373 0.20781 0.21100 D35 D36 D37 D38 D39 1 0.20781 0.21189 0.21508 0.21100 0.21508 D40 D41 D42 1 0.21827 -0.09726 -0.09636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00299 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01399 3 R3 0.00303 0.00000 -0.00027 0.01638 4 R4 -0.05318 -0.00299 0.00000 0.01982 5 R5 0.00000 0.00000 -0.00002 0.02135 6 R6 0.58286 0.00000 0.00000 0.03989 7 R7 -0.00411 0.00000 0.00000 0.04055 8 R8 -0.00303 0.00000 0.00113 0.05127 9 R9 -0.05318 0.00299 0.00000 0.05233 10 R10 -0.00303 0.00000 0.00000 0.05371 11 R11 -0.00411 0.00000 0.00000 0.06289 12 R12 0.05318 -0.00299 0.00000 0.06424 13 R13 0.00000 0.00000 0.00000 0.06602 14 R14 0.00411 0.00000 0.00000 0.06733 15 R15 0.00303 0.00000 0.00024 0.07281 16 R16 -0.58286 0.00000 0.00011 0.07720 17 A1 -0.04503 -0.01082 0.00000 0.07839 18 A2 -0.01420 0.00938 0.00000 0.08179 19 A3 -0.02097 -0.00122 0.00000 0.08290 20 A4 0.00000 0.00000 0.00000 0.08701 21 A5 -0.00669 0.00443 0.00006 0.09196 22 A6 0.00669 -0.00443 0.00000 0.09840 23 A7 -0.10996 -0.00874 0.00010 0.11304 24 A8 0.04503 0.01082 0.00000 0.14951 25 A9 0.01420 -0.00938 0.00000 0.14975 26 A10 -0.04268 -0.01009 0.00000 0.15910 27 A11 -0.00050 0.01357 0.00000 0.19267 28 A12 0.02097 0.00122 -0.00118 0.21549 29 A13 -0.10996 0.00874 -0.00073 0.33811 30 A14 -0.00050 -0.01357 0.00000 0.34436 31 A15 -0.04268 0.01009 0.00000 0.34436 32 A16 0.01420 0.00938 0.00000 0.34436 33 A17 0.04503 -0.01082 0.00000 0.34443 34 A18 0.02097 -0.00122 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00669 0.00443 0.00000 0.34596 37 A21 -0.00669 -0.00443 -0.00006 0.35730 38 A22 -0.04503 0.01082 0.00889 0.36758 39 A23 -0.01420 -0.00938 0.00000 0.38571 40 A24 -0.02097 0.00122 0.00000 0.40615 41 A25 0.10996 0.00874 0.00000 0.42213 42 A26 0.04268 0.01009 0.00077 0.45531 43 A27 0.00050 -0.01357 0.000001000.00000 44 A28 0.10996 -0.00874 0.000001000.00000 45 A29 0.04268 -0.01009 0.000001000.00000 46 A30 0.00050 0.01357 0.000001000.00000 47 D1 0.16524 -0.08365 0.000001000.00000 48 D2 0.16388 -0.08275 0.000001000.00000 49 D3 -0.00557 -0.08940 0.000001000.00000 50 D4 -0.00693 -0.08850 0.000001000.00000 51 D5 0.05527 -0.09726 0.000001000.00000 52 D6 0.16524 -0.08365 0.000001000.00000 53 D7 -0.00557 -0.08940 0.000001000.00000 54 D8 0.05391 -0.09636 0.000001000.00000 55 D9 0.16388 -0.08275 0.000001000.00000 56 D10 -0.00693 -0.08850 0.000001000.00000 57 D11 0.00000 0.20373 0.000001000.00000 58 D12 -0.00308 0.21100 0.000001000.00000 59 D13 0.01330 0.20781 0.000001000.00000 60 D14 -0.01330 0.20781 0.000001000.00000 61 D15 -0.01638 0.21508 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00308 0.21100 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01638 0.21508 0.000001000.00000 66 D20 -0.05527 -0.09726 0.000001000.00000 67 D21 -0.05391 -0.09636 0.000001000.00000 68 D22 0.00557 -0.08940 0.000001000.00000 69 D23 0.00693 -0.08850 0.000001000.00000 70 D24 -0.16524 -0.08365 0.000001000.00000 71 D25 -0.16388 -0.08275 0.000001000.00000 72 D26 -0.16524 -0.08365 0.000001000.00000 73 D27 0.00557 -0.08940 0.000001000.00000 74 D28 -0.16388 -0.08275 0.000001000.00000 75 D29 0.00693 -0.08850 0.000001000.00000 76 D30 0.05527 -0.09726 0.000001000.00000 77 D31 0.05391 -0.09636 0.000001000.00000 78 D32 0.00000 0.20373 0.000001000.00000 79 D33 0.01330 0.20781 0.000001000.00000 80 D34 -0.00308 0.21100 0.000001000.00000 81 D35 -0.01330 0.20781 0.000001000.00000 82 D36 0.00000 0.21189 0.000001000.00000 83 D37 -0.01638 0.21508 0.000001000.00000 84 D38 0.00308 0.21100 0.000001000.00000 85 D39 0.01638 0.21508 0.000001000.00000 86 D40 0.00000 0.21827 0.000001000.00000 87 D41 -0.05527 -0.09726 0.000001000.00000 88 D42 -0.05391 -0.09636 0.000001000.00000 RFO step: Lambda0=5.830303974D-03 Lambda=-2.54580028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406492 RMS(Int)= 0.00002356 Iteration 2 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60936 0.00051 0.00000 0.00148 0.00240 2.61176 R2 2.01973 0.00384 0.00000 0.01060 0.01607 2.03579 R3 2.03598 -0.00224 0.00000 -0.00591 -0.01316 2.02282 R4 2.60936 0.00051 0.00000 0.00161 0.00240 2.61176 R5 2.03358 0.00034 0.00000 0.00060 0.00059 2.03418 R6 4.04288 0.00019 0.00000 0.00021 -0.00076 4.04212 R7 2.01973 0.00384 0.00000 0.01060 0.01607 2.03579 R8 2.03598 -0.00224 0.00000 -0.00591 -0.01316 2.02282 R9 2.60936 0.00051 0.00000 0.00148 0.00240 2.61176 R10 2.03598 -0.00224 0.00000 -0.00591 -0.01316 2.02282 R11 2.01973 0.00384 0.00000 0.01060 0.01607 2.03579 R12 2.60936 0.00051 0.00000 0.00161 0.00240 2.61176 R13 2.03358 0.00034 0.00000 0.00060 0.00059 2.03418 R14 2.01973 0.00384 0.00000 0.01060 0.01607 2.03579 R15 2.03598 -0.00224 0.00000 -0.00591 -0.01316 2.02282 R16 4.04288 0.00019 0.00000 0.00021 -0.00076 4.04212 A1 2.09249 -0.00025 0.00000 -0.00398 -0.00989 2.08261 A2 2.07065 0.00016 0.00000 0.00279 0.00717 2.07782 A3 2.00039 0.00007 0.00000 0.00152 0.00284 2.00323 A4 2.12625 -0.00058 0.00000 -0.00231 -0.00502 2.12123 A5 2.04866 0.00028 0.00000 0.00131 0.00284 2.05151 A6 2.04866 0.00028 0.00000 0.00149 0.00284 2.05151 A7 1.80487 0.00006 0.00000 0.00009 0.00002 1.80489 A8 2.09249 -0.00025 0.00000 -0.00443 -0.00989 2.08261 A9 2.07065 0.00016 0.00000 0.00318 0.00717 2.07782 A10 1.76738 -0.00016 0.00000 -0.00267 -0.00405 1.76333 A11 1.59178 0.00016 0.00000 0.00288 0.00524 1.59703 A12 2.00039 0.00007 0.00000 0.00147 0.00284 2.00323 A13 1.80487 0.00006 0.00000 -0.00027 0.00002 1.80489 A14 1.59178 0.00016 0.00000 0.00344 0.00524 1.59703 A15 1.76738 -0.00016 0.00000 -0.00309 -0.00405 1.76333 A16 2.07065 0.00016 0.00000 0.00279 0.00717 2.07782 A17 2.09249 -0.00025 0.00000 -0.00398 -0.00989 2.08261 A18 2.00039 0.00007 0.00000 0.00152 0.00284 2.00323 A19 2.12625 -0.00058 0.00000 -0.00231 -0.00502 2.12123 A20 2.04866 0.00028 0.00000 0.00131 0.00284 2.05151 A21 2.04866 0.00028 0.00000 0.00149 0.00284 2.05151 A22 2.09249 -0.00025 0.00000 -0.00443 -0.00989 2.08261 A23 2.07065 0.00016 0.00000 0.00318 0.00717 2.07782 A24 2.00039 0.00007 0.00000 0.00147 0.00284 2.00323 A25 1.80487 0.00006 0.00000 -0.00027 0.00002 1.80489 A26 1.76738 -0.00016 0.00000 -0.00309 -0.00405 1.76333 A27 1.59178 0.00016 0.00000 0.00344 0.00524 1.59703 A28 1.80487 0.00006 0.00000 0.00009 0.00002 1.80489 A29 1.76738 -0.00016 0.00000 -0.00267 -0.00405 1.76333 A30 1.59178 0.00016 0.00000 0.00288 0.00524 1.59703 D1 3.07620 -0.00009 0.00000 -0.00249 -0.00701 3.06919 D2 0.30835 -0.00012 0.00000 -0.00429 -0.00971 0.29865 D3 -0.59838 -0.00009 0.00000 -0.00134 -0.00587 -0.60425 D4 2.91696 -0.00012 0.00000 -0.00314 -0.00856 2.90840 D5 -1.12784 -0.00019 0.00000 0.00053 -0.00275 -1.13059 D6 -3.07620 0.00009 0.00000 0.00596 0.00701 -3.06919 D7 0.59838 0.00009 0.00000 0.00504 0.00587 0.60425 D8 1.64001 -0.00016 0.00000 0.00230 -0.00005 1.63996 D9 -0.30835 0.00012 0.00000 0.00772 0.00971 -0.29865 D10 -2.91696 0.00012 0.00000 0.00680 0.00856 -2.90840 D11 0.00000 0.00000 0.00000 -0.00422 0.00000 0.00000 D12 2.09192 0.00022 0.00000 -0.00037 0.00898 2.10090 D13 -2.17714 0.00031 0.00000 0.00162 0.01262 -2.16452 D14 2.17714 -0.00031 0.00000 -0.01023 -0.01262 2.16452 D15 -2.01413 -0.00009 0.00000 -0.00638 -0.00364 -2.01776 D16 0.00000 0.00000 0.00000 -0.00439 0.00000 0.00000 D17 -2.09192 -0.00022 0.00000 -0.00837 -0.00898 -2.10090 D18 0.00000 0.00000 0.00000 -0.00452 0.00000 0.00000 D19 2.01413 0.00009 0.00000 -0.00253 0.00364 2.01776 D20 1.12784 0.00019 0.00000 0.00350 0.00275 1.13059 D21 -1.64001 0.00016 0.00000 0.00170 0.00005 -1.63996 D22 -0.59838 -0.00009 0.00000 -0.00134 -0.00587 -0.60425 D23 2.91696 -0.00012 0.00000 -0.00314 -0.00856 2.90840 D24 3.07620 -0.00009 0.00000 -0.00249 -0.00701 3.06919 D25 0.30835 -0.00012 0.00000 -0.00429 -0.00971 0.29865 D26 -3.07620 0.00009 0.00000 0.00596 0.00701 -3.06919 D27 0.59838 0.00009 0.00000 0.00504 0.00587 0.60425 D28 -0.30835 0.00012 0.00000 0.00772 0.00971 -0.29865 D29 -2.91696 0.00012 0.00000 0.00680 0.00856 -2.90840 D30 1.12784 0.00019 0.00000 0.00350 0.00275 1.13059 D31 -1.64001 0.00016 0.00000 0.00170 0.00005 -1.63996 D32 0.00000 0.00000 0.00000 -0.00422 0.00000 0.00000 D33 2.17714 -0.00031 0.00000 -0.01023 -0.01262 2.16452 D34 -2.09192 -0.00022 0.00000 -0.00837 -0.00898 -2.10090 D35 -2.17714 0.00031 0.00000 0.00162 0.01262 -2.16452 D36 0.00000 0.00000 0.00000 -0.00439 0.00000 0.00000 D37 2.01413 0.00009 0.00000 -0.00253 0.00364 2.01776 D38 2.09192 0.00022 0.00000 -0.00037 0.00898 2.10090 D39 -2.01413 -0.00009 0.00000 -0.00638 -0.00364 -2.01776 D40 0.00000 0.00000 0.00000 -0.00452 0.00000 0.00000 D41 -1.12784 -0.00019 0.00000 0.00053 -0.00275 -1.13059 D42 1.64001 -0.00016 0.00000 0.00230 -0.00005 1.63996 Item Value Threshold Converged? Maximum Force 0.003838 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.015920 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-4.626745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265227 -1.994876 -0.103545 2 6 0 -1.105222 -0.839161 -0.844408 3 6 0 -0.510521 0.287075 -0.307679 4 6 0 -1.865222 0.873584 1.240254 5 6 0 -2.865995 -0.076845 1.167520 6 6 0 -2.619927 -1.408367 1.444387 7 1 0 -3.409212 -2.129466 1.311695 8 1 0 -1.906558 -1.658462 2.202263 9 1 0 -3.730988 0.155830 0.570550 10 1 0 -1.103334 0.770190 1.985006 11 1 0 -2.080138 1.889164 0.952206 12 1 0 -0.464337 1.189613 -0.894071 13 1 0 0.286930 0.168283 0.396436 14 1 0 -1.742698 -0.704988 -1.701347 15 1 0 -1.793411 -2.829017 -0.534582 16 1 0 -0.516294 -2.260369 0.613693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382083 0.000000 3 C 2.412167 1.382083 0.000000 4 C 3.223949 2.803018 2.138995 0.000000 5 C 2.803018 2.780163 2.803018 1.382083 0.000000 6 C 2.138995 2.803018 3.223949 2.412167 1.382083 7 H 2.572488 3.409111 4.106635 3.377472 2.128174 8 H 2.416864 3.255088 3.468983 2.708953 2.119605 9 H 3.340646 3.144322 3.340646 2.108259 1.076440 10 H 3.468983 3.255088 2.416864 1.070429 2.119605 11 H 4.106635 3.409111 2.572488 1.077294 2.128174 12 H 3.377472 2.128174 1.077294 2.572488 3.409111 13 H 2.708953 2.119605 1.070429 2.416864 3.255088 14 H 2.108259 1.076440 2.108259 3.340646 3.144322 15 H 1.077294 2.128174 3.377472 4.106635 3.409111 16 H 1.070429 2.119605 2.708953 3.468983 3.255088 6 7 8 9 10 6 C 0.000000 7 H 1.077294 0.000000 8 H 1.070429 1.809123 0.000000 9 H 2.108259 2.423925 3.046750 0.000000 10 H 2.708953 3.765425 2.567240 3.046750 0.000000 11 H 3.377472 4.247947 3.765425 2.423925 1.809123 12 H 4.106635 4.955197 4.447338 3.726235 2.978811 13 H 3.468983 4.447338 3.377780 4.021707 2.195149 14 H 3.340646 3.726235 4.021707 3.139398 4.021707 15 H 2.572488 2.551259 2.978811 3.726235 4.447338 16 H 2.416864 2.978811 2.195149 4.021707 3.377780 11 12 13 14 15 11 H 0.000000 12 H 2.551259 0.000000 13 H 2.978811 1.809123 0.000000 14 H 3.726235 2.423925 3.046750 0.000000 15 H 4.955197 4.247947 3.765425 2.423925 0.000000 16 H 4.447338 3.765425 2.567240 3.046750 1.809123 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 1.206083 1.069498 0.179746 2 6 0 0.000000 1.390081 -0.414176 3 6 0 -1.206083 1.069498 0.179746 4 6 0 -1.206083 -1.069498 0.179746 5 6 0 0.000000 -1.390081 -0.414176 6 6 0 1.206083 -1.069498 0.179746 7 1 0 2.123974 -1.275630 -0.345183 8 1 0 1.283620 -1.097574 1.246994 9 1 0 0.000000 -1.569699 -1.475524 10 1 0 -1.283620 -1.097574 1.246994 11 1 0 -2.123974 -1.275630 -0.345183 12 1 0 -2.123974 1.275630 -0.345183 13 1 0 -1.283620 1.097574 1.246994 14 1 0 0.000000 1.569699 -1.475524 15 1 0 2.123974 1.275630 -0.345183 16 1 0 1.283620 1.097574 1.246994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345332 3.7585209 2.3803456 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8124648865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602712851 A.U. after 9 cycles Convg = 0.4765D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003828313 -0.000968297 -0.003932071 2 6 0.000981550 -0.000212787 0.001250220 3 6 -0.002713824 0.002401507 -0.004233519 4 6 -0.003583309 0.002777946 -0.003240012 5 6 0.001266240 -0.000336042 0.000924922 6 6 -0.004697799 -0.000591859 -0.002938563 7 1 0.001964550 0.001301504 0.000591487 8 1 0.001975774 -0.000554725 0.001885925 9 1 0.000302355 -0.000108225 -0.000091974 10 1 0.002017205 -0.000429454 0.001874719 11 1 0.000840800 -0.002096299 0.000895440 12 1 0.000259013 -0.001844418 0.001560212 13 1 0.001968262 -0.000408265 0.001930642 14 1 -0.000062099 0.000049563 0.000324465 15 1 0.001382763 0.001553385 0.001256259 16 1 0.001926832 -0.000533536 0.001941848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697799 RMS 0.001959332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002781582 RMS 0.000807160 Search for a saddle point. Step number 23 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 22 23 Eigenvalues --- 0.00583 0.01399 0.01674 0.01742 0.01981 Eigenvalues --- 0.04017 0.04087 0.04440 0.05288 0.05340 Eigenvalues --- 0.06261 0.06423 0.06594 0.06748 0.07309 Eigenvalues --- 0.07486 0.07851 0.08182 0.08274 0.08673 Eigenvalues --- 0.08873 0.09819 0.10875 0.14953 0.14976 Eigenvalues --- 0.15916 0.19248 0.21539 0.33776 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35609 0.38305 0.38585 0.40595 Eigenvalues --- 0.42212 0.458231000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00938 -0.00115 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00875 0.01087 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01356 0.00115 0.00875 -0.01356 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01087 -0.00115 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 0.01087 -0.00938 0.00115 A25 A26 A27 A28 A29 1 0.00875 0.01012 -0.01356 -0.00875 -0.01012 A30 D1 D2 D3 D4 1 0.01356 -0.08373 -0.08283 -0.08947 -0.08857 D5 D6 D7 D8 D9 1 -0.09722 -0.08373 -0.08947 -0.09632 -0.08283 D10 D11 D12 D13 D14 1 -0.08857 0.20356 0.21087 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21209 0.21087 0.21818 0.21513 D20 D21 D22 D23 D24 1 -0.09722 -0.09632 -0.08947 -0.08857 -0.08373 D25 D26 D27 D28 D29 1 -0.08283 -0.08373 -0.08947 -0.08283 -0.08857 D30 D31 D32 D33 D34 1 -0.09722 -0.09632 0.20356 0.20783 0.21087 D35 D36 D37 D38 D39 1 0.20783 0.21209 0.21513 0.21087 0.21513 D40 D41 D42 1 0.21818 -0.09722 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05313 0.00301 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01399 3 R3 0.00303 0.00000 0.00023 0.01674 4 R4 -0.05313 -0.00301 0.00017 0.01742 5 R5 0.00000 0.00000 0.00000 0.01981 6 R6 0.58301 0.00000 0.00000 0.04017 7 R7 -0.00411 0.00000 0.00000 0.04087 8 R8 -0.00303 0.00000 -0.00098 0.04440 9 R9 -0.05313 0.00301 0.00000 0.05288 10 R10 -0.00303 0.00000 0.00000 0.05340 11 R11 -0.00411 0.00000 0.00000 0.06261 12 R12 0.05313 -0.00301 0.00000 0.06423 13 R13 0.00000 0.00000 0.00000 0.06594 14 R14 0.00411 0.00000 0.00000 0.06748 15 R15 0.00303 0.00000 0.00011 0.07309 16 R16 -0.58301 0.00000 -0.00009 0.07486 17 A1 -0.04439 -0.01087 0.00000 0.07851 18 A2 -0.01469 0.00938 0.00000 0.08182 19 A3 -0.02109 -0.00115 0.00000 0.08274 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00669 0.00443 -0.00045 0.08873 22 A6 0.00669 -0.00443 0.00000 0.09819 23 A7 -0.10989 -0.00875 0.00013 0.10875 24 A8 0.04439 0.01087 0.00000 0.14953 25 A9 0.01469 -0.00938 0.00000 0.14976 26 A10 -0.04357 -0.01012 0.00000 0.15916 27 A11 -0.00003 0.01356 0.00000 0.19248 28 A12 0.02109 0.00115 0.00136 0.21539 29 A13 -0.10989 0.00875 0.00191 0.33776 30 A14 -0.00003 -0.01356 0.00000 0.34436 31 A15 -0.04357 0.01012 0.00000 0.34436 32 A16 0.01469 0.00938 0.00000 0.34436 33 A17 0.04439 -0.01087 0.00000 0.34443 34 A18 0.02109 -0.00115 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00669 0.00443 0.00000 0.34596 37 A21 -0.00669 -0.00443 0.00025 0.35609 38 A22 -0.04439 0.01087 -0.00702 0.38305 39 A23 -0.01469 -0.00938 0.00000 0.38585 40 A24 -0.02109 0.00115 0.00000 0.40595 41 A25 0.10989 0.00875 0.00000 0.42212 42 A26 0.04357 0.01012 -0.00109 0.45823 43 A27 0.00003 -0.01356 0.000001000.00000 44 A28 0.10989 -0.00875 0.000001000.00000 45 A29 0.04357 -0.01012 0.000001000.00000 46 A30 0.00003 0.01356 0.000001000.00000 47 D1 0.16497 -0.08373 0.000001000.00000 48 D2 0.16361 -0.08283 0.000001000.00000 49 D3 -0.00571 -0.08947 0.000001000.00000 50 D4 -0.00707 -0.08857 0.000001000.00000 51 D5 0.05563 -0.09722 0.000001000.00000 52 D6 0.16497 -0.08373 0.000001000.00000 53 D7 -0.00571 -0.08947 0.000001000.00000 54 D8 0.05427 -0.09632 0.000001000.00000 55 D9 0.16361 -0.08283 0.000001000.00000 56 D10 -0.00707 -0.08857 0.000001000.00000 57 D11 0.00000 0.20356 0.000001000.00000 58 D12 -0.00340 0.21087 0.000001000.00000 59 D13 0.01289 0.20783 0.000001000.00000 60 D14 -0.01289 0.20783 0.000001000.00000 61 D15 -0.01629 0.21513 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00340 0.21087 0.000001000.00000 64 D18 0.00000 0.21818 0.000001000.00000 65 D19 0.01629 0.21513 0.000001000.00000 66 D20 -0.05563 -0.09722 0.000001000.00000 67 D21 -0.05427 -0.09632 0.000001000.00000 68 D22 0.00571 -0.08947 0.000001000.00000 69 D23 0.00707 -0.08857 0.000001000.00000 70 D24 -0.16497 -0.08373 0.000001000.00000 71 D25 -0.16361 -0.08283 0.000001000.00000 72 D26 -0.16497 -0.08373 0.000001000.00000 73 D27 0.00571 -0.08947 0.000001000.00000 74 D28 -0.16361 -0.08283 0.000001000.00000 75 D29 0.00707 -0.08857 0.000001000.00000 76 D30 0.05563 -0.09722 0.000001000.00000 77 D31 0.05427 -0.09632 0.000001000.00000 78 D32 0.00000 0.20356 0.000001000.00000 79 D33 0.01289 0.20783 0.000001000.00000 80 D34 -0.00340 0.21087 0.000001000.00000 81 D35 -0.01289 0.20783 0.000001000.00000 82 D36 0.00000 0.21209 0.000001000.00000 83 D37 -0.01629 0.21513 0.000001000.00000 84 D38 0.00340 0.21087 0.000001000.00000 85 D39 0.01629 0.21513 0.000001000.00000 86 D40 0.00000 0.21818 0.000001000.00000 87 D41 -0.05563 -0.09722 0.000001000.00000 88 D42 -0.05427 -0.09632 0.000001000.00000 RFO step: Lambda0=5.834086198D-03 Lambda=-1.79922635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286560 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00001394 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 -0.00039 0.00000 -0.00116 -0.00068 2.61108 R2 2.03579 -0.00238 0.00000 -0.00600 -0.00313 2.03266 R3 2.02282 0.00278 0.00000 0.00756 0.00374 2.02656 R4 2.61176 -0.00039 0.00000 -0.00109 -0.00068 2.61108 R5 2.03418 -0.00022 0.00000 -0.00013 -0.00014 2.03404 R6 4.04212 -0.00007 0.00000 0.00221 0.00170 4.04381 R7 2.03579 -0.00238 0.00000 -0.00600 -0.00313 2.03266 R8 2.02282 0.00278 0.00000 0.00756 0.00374 2.02656 R9 2.61176 -0.00039 0.00000 -0.00116 -0.00068 2.61108 R10 2.02282 0.00278 0.00000 0.00756 0.00374 2.02656 R11 2.03579 -0.00238 0.00000 -0.00600 -0.00313 2.03266 R12 2.61176 -0.00039 0.00000 -0.00109 -0.00068 2.61108 R13 2.03418 -0.00022 0.00000 -0.00013 -0.00014 2.03404 R14 2.03579 -0.00238 0.00000 -0.00600 -0.00313 2.03266 R15 2.02282 0.00278 0.00000 0.00756 0.00374 2.02656 R16 4.04212 -0.00007 0.00000 0.00221 0.00170 4.04381 A1 2.08261 0.00036 0.00000 0.00552 0.00240 2.08501 A2 2.07782 -0.00020 0.00000 -0.00365 -0.00134 2.07648 A3 2.00323 -0.00011 0.00000 -0.00146 -0.00076 2.00247 A4 2.12123 0.00063 0.00000 0.00253 0.00111 2.12234 A5 2.05151 -0.00031 0.00000 -0.00162 -0.00081 2.05070 A6 2.05151 -0.00031 0.00000 -0.00152 -0.00081 2.05070 A7 1.80489 -0.00011 0.00000 -0.00044 -0.00048 1.80441 A8 2.08261 0.00036 0.00000 0.00528 0.00240 2.08501 A9 2.07782 -0.00020 0.00000 -0.00344 -0.00134 2.07648 A10 1.76333 0.00002 0.00000 0.00116 0.00044 1.76376 A11 1.59703 -0.00005 0.00000 -0.00209 -0.00084 1.59618 A12 2.00323 -0.00011 0.00000 -0.00149 -0.00076 2.00247 A13 1.80489 -0.00011 0.00000 -0.00063 -0.00048 1.80441 A14 1.59703 -0.00005 0.00000 -0.00179 -0.00084 1.59618 A15 1.76333 0.00002 0.00000 0.00094 0.00044 1.76376 A16 2.07782 -0.00020 0.00000 -0.00365 -0.00134 2.07648 A17 2.08261 0.00036 0.00000 0.00552 0.00240 2.08501 A18 2.00323 -0.00011 0.00000 -0.00146 -0.00076 2.00247 A19 2.12123 0.00063 0.00000 0.00253 0.00111 2.12234 A20 2.05151 -0.00031 0.00000 -0.00162 -0.00081 2.05070 A21 2.05151 -0.00031 0.00000 -0.00152 -0.00081 2.05070 A22 2.08261 0.00036 0.00000 0.00528 0.00240 2.08501 A23 2.07782 -0.00020 0.00000 -0.00344 -0.00134 2.07648 A24 2.00323 -0.00011 0.00000 -0.00149 -0.00076 2.00247 A25 1.80489 -0.00011 0.00000 -0.00063 -0.00048 1.80441 A26 1.76333 0.00002 0.00000 0.00094 0.00044 1.76376 A27 1.59703 -0.00005 0.00000 -0.00179 -0.00084 1.59618 A28 1.80489 -0.00011 0.00000 -0.00044 -0.00048 1.80441 A29 1.76333 0.00002 0.00000 0.00116 0.00044 1.76376 A30 1.59703 -0.00005 0.00000 -0.00209 -0.00084 1.59618 D1 3.06919 0.00001 0.00000 0.00412 0.00173 3.07092 D2 0.29865 0.00008 0.00000 0.00633 0.00347 0.30212 D3 -0.60425 0.00008 0.00000 0.00452 0.00213 -0.60212 D4 2.90840 0.00015 0.00000 0.00672 0.00387 2.91226 D5 -1.13059 0.00011 0.00000 0.00134 -0.00039 -1.13097 D6 -3.06919 -0.00001 0.00000 -0.00229 -0.00173 -3.07092 D7 0.60425 -0.00008 0.00000 -0.00256 -0.00213 0.60212 D8 1.63996 0.00004 0.00000 -0.00089 -0.00213 1.63783 D9 -0.29865 -0.00008 0.00000 -0.00452 -0.00347 -0.30212 D10 -2.90840 -0.00015 0.00000 -0.00479 -0.00387 -2.91226 D11 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D12 2.10090 -0.00024 0.00000 -0.00665 -0.00172 2.09918 D13 -2.16452 -0.00036 0.00000 -0.00844 -0.00264 -2.16716 D14 2.16452 0.00036 0.00000 0.00391 0.00264 2.16716 D15 -2.01776 0.00012 0.00000 -0.00052 0.00092 -2.01685 D16 0.00000 0.00000 0.00000 -0.00231 0.00000 0.00000 D17 -2.10090 0.00024 0.00000 0.00205 0.00172 -2.09918 D18 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D19 2.01776 -0.00012 0.00000 -0.00418 -0.00092 2.01685 D20 1.13059 -0.00011 0.00000 0.00078 0.00039 1.13097 D21 -1.63996 -0.00004 0.00000 0.00299 0.00213 -1.63783 D22 -0.60425 0.00008 0.00000 0.00452 0.00213 -0.60212 D23 2.90840 0.00015 0.00000 0.00672 0.00387 2.91226 D24 3.06919 0.00001 0.00000 0.00412 0.00173 3.07092 D25 0.29865 0.00008 0.00000 0.00633 0.00347 0.30212 D26 -3.06919 -0.00001 0.00000 -0.00229 -0.00173 -3.07092 D27 0.60425 -0.00008 0.00000 -0.00256 -0.00213 0.60212 D28 -0.29865 -0.00008 0.00000 -0.00452 -0.00347 -0.30212 D29 -2.90840 -0.00015 0.00000 -0.00479 -0.00387 -2.91226 D30 1.13059 -0.00011 0.00000 0.00078 0.00039 1.13097 D31 -1.63996 -0.00004 0.00000 0.00299 0.00213 -1.63783 D32 0.00000 0.00000 0.00000 -0.00222 0.00000 0.00000 D33 2.16452 0.00036 0.00000 0.00391 0.00264 2.16716 D34 -2.10090 0.00024 0.00000 0.00205 0.00172 -2.09918 D35 -2.16452 -0.00036 0.00000 -0.00844 -0.00264 -2.16716 D36 0.00000 0.00000 0.00000 -0.00231 0.00000 0.00000 D37 2.01776 -0.00012 0.00000 -0.00418 -0.00092 2.01685 D38 2.10090 -0.00024 0.00000 -0.00665 -0.00172 2.09918 D39 -2.01776 0.00012 0.00000 -0.00052 0.00092 -2.01685 D40 0.00000 0.00000 0.00000 -0.00238 0.00000 0.00000 D41 -1.13059 0.00011 0.00000 0.00134 -0.00039 -1.13097 D42 1.63996 0.00004 0.00000 -0.00089 -0.00213 1.63783 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.005821 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-6.700197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266343 -1.994719 -0.105203 2 6 0 -1.106380 -0.838845 -0.845156 3 6 0 -0.511600 0.287347 -0.309347 4 6 0 -1.866869 0.874102 1.239236 5 6 0 -2.866801 -0.076682 1.166369 6 6 0 -2.621612 -1.407964 1.443380 7 1 0 -3.408832 -2.129229 1.312759 8 1 0 -1.905818 -1.657451 2.201968 9 1 0 -3.730528 0.155402 0.567470 10 1 0 -1.103353 0.768906 1.984916 11 1 0 -2.079916 1.888921 0.953312 12 1 0 -0.463363 1.189044 -0.893824 13 1 0 0.286398 0.167222 0.396933 14 1 0 -1.745579 -0.703969 -1.700610 15 1 0 -1.792278 -2.829106 -0.534377 16 1 0 -0.516067 -2.259136 0.613984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381725 0.000000 3 C 2.412288 1.381725 0.000000 4 C 3.224636 2.803074 2.139893 0.000000 5 C 2.803074 2.779606 2.803074 1.381725 0.000000 6 C 2.139893 2.803074 3.224636 2.412288 1.381725 7 H 2.572735 3.409248 4.106704 3.376840 2.127951 8 H 2.417791 3.254871 3.468831 2.708714 2.120091 9 H 3.338819 3.141687 3.338819 2.107374 1.076368 10 H 3.468831 3.254871 2.417791 1.072409 2.120091 11 H 4.106704 3.409248 2.572735 1.075639 2.127951 12 H 3.376840 2.127951 1.075639 2.572735 3.409248 13 H 2.708714 2.120091 1.072409 2.417791 3.254871 14 H 2.107374 1.076368 2.107374 3.338819 3.141687 15 H 1.075639 2.127951 3.376840 4.106704 3.409248 16 H 1.072409 2.120091 2.708714 3.468831 3.254871 6 7 8 9 10 6 C 0.000000 7 H 1.075639 0.000000 8 H 1.072409 1.808954 0.000000 9 H 2.107374 2.424558 3.047555 0.000000 10 H 2.708714 3.763803 2.564814 3.047555 0.000000 11 H 3.376840 4.247440 3.763803 2.424558 1.808954 12 H 4.106704 4.955374 4.446026 3.725341 2.978800 13 H 3.468831 4.446026 3.375411 4.020562 2.194340 14 H 3.338819 3.725341 4.020562 3.134123 4.020562 15 H 2.572735 2.552447 2.978800 3.725341 4.446026 16 H 2.417791 2.978800 2.194340 4.020562 3.375411 11 12 13 14 15 11 H 0.000000 12 H 2.552447 0.000000 13 H 2.978800 1.808954 0.000000 14 H 3.725341 2.424558 3.047555 0.000000 15 H 4.955374 4.247440 3.763803 2.424558 0.000000 16 H 4.446026 3.763803 2.564814 3.047555 1.808954 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 1.206144 1.069947 0.179153 2 6 0 0.000000 1.389803 -0.414204 3 6 0 -1.206144 1.069947 0.179153 4 6 0 -1.206144 -1.069947 0.179153 5 6 0 0.000000 -1.389803 -0.414204 6 6 0 1.206144 -1.069947 0.179153 7 1 0 2.123720 -1.276223 -0.342867 8 1 0 1.282407 -1.097170 1.248500 9 1 0 0.000000 -1.567062 -1.475876 10 1 0 -1.282407 -1.097170 1.248500 11 1 0 -2.123720 -1.276223 -0.342867 12 1 0 -2.123720 1.276223 -0.342867 13 1 0 -1.282407 1.097170 1.248500 14 1 0 0.000000 1.567062 -1.475876 15 1 0 2.123720 1.276223 -0.342867 16 1 0 1.282407 1.097170 1.248500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348959 3.7581211 2.3803058 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8191003450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602779656 A.U. after 8 cycles Convg = 0.6105D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001963149 -0.000578820 -0.001973368 2 6 0.000545482 -0.000111899 0.000765821 3 6 -0.001340658 0.001303362 -0.002141740 4 6 -0.001775700 0.001491711 -0.001644643 5 6 0.000771011 -0.000209540 0.000508124 6 6 -0.002398191 -0.000390471 -0.001476271 7 1 0.001024580 0.000631924 0.000288593 8 1 0.000944198 -0.000232319 0.000900187 9 1 0.000106359 -0.000036040 -0.000009659 10 1 0.000944537 -0.000231294 0.000900095 11 1 0.000465190 -0.001059465 0.000439897 12 1 0.000127264 -0.000913162 0.000826025 13 1 0.000931548 -0.000225670 0.000914936 14 1 -0.000000336 0.000010153 0.000112256 15 1 0.000686654 0.000778227 0.000674720 16 1 0.000931209 -0.000226695 0.000915028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398191 RMS 0.000992723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001321028 RMS 0.000398595 Search for a saddle point. Step number 24 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 22 23 24 Eigenvalues --- 0.00583 0.01400 0.01625 0.01707 0.01982 Eigenvalues --- 0.04013 0.04080 0.04539 0.05276 0.05346 Eigenvalues --- 0.06267 0.06422 0.06593 0.06745 0.07298 Eigenvalues --- 0.07729 0.07850 0.08181 0.08276 0.08676 Eigenvalues --- 0.08825 0.09818 0.10502 0.14947 0.14970 Eigenvalues --- 0.15907 0.19249 0.21396 0.34082 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35508 0.38221 0.38582 0.40599 Eigenvalues --- 0.42214 0.460081000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00938 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00876 0.01087 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01356 0.00117 0.00876 -0.01356 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01087 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 0.01087 -0.00938 0.00117 A25 A26 A27 A28 A29 1 0.00876 0.01012 -0.01356 -0.00876 -0.01012 A30 D1 D2 D3 D4 1 0.01356 -0.08369 -0.08278 -0.08945 -0.08855 D5 D6 D7 D8 D9 1 -0.09723 -0.08369 -0.08945 -0.09632 -0.08278 D10 D11 D12 D13 D14 1 -0.08855 0.20359 0.21090 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21514 0.21207 0.21090 0.21821 0.21514 D20 D21 D22 D23 D24 1 -0.09723 -0.09632 -0.08945 -0.08855 -0.08369 D25 D26 D27 D28 D29 1 -0.08278 -0.08369 -0.08945 -0.08278 -0.08855 D30 D31 D32 D33 D34 1 -0.09723 -0.09632 0.20359 0.20783 0.21090 D35 D36 D37 D38 D39 1 0.20783 0.21207 0.21514 0.21090 0.21514 D40 D41 D42 1 0.21821 -0.09723 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00301 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01400 3 R3 0.00303 0.00000 0.00008 0.01625 4 R4 -0.05315 -0.00301 0.00006 0.01707 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58295 0.00000 0.00000 0.04013 7 R7 -0.00411 0.00000 0.00000 0.04080 8 R8 -0.00303 0.00000 -0.00055 0.04539 9 R9 -0.05315 0.00301 0.00000 0.05276 10 R10 -0.00303 0.00000 0.00000 0.05346 11 R11 -0.00411 0.00000 0.00000 0.06267 12 R12 0.05315 -0.00301 0.00000 0.06422 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00411 0.00000 0.00000 0.06745 15 R15 0.00303 0.00000 0.00012 0.07298 16 R16 -0.58295 0.00000 -0.00003 0.07729 17 A1 -0.04446 -0.01087 0.00000 0.07850 18 A2 -0.01456 0.00938 0.00000 0.08181 19 A3 -0.02104 -0.00117 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00669 0.00444 -0.00032 0.08825 22 A6 0.00669 -0.00444 0.00000 0.09818 23 A7 -0.10990 -0.00876 0.00012 0.10502 24 A8 0.04446 0.01087 0.00000 0.14947 25 A9 0.01456 -0.00938 0.00000 0.14970 26 A10 -0.04335 -0.01012 0.00000 0.15907 27 A11 -0.00012 0.01356 0.00000 0.19249 28 A12 0.02104 0.00117 0.00080 0.21396 29 A13 -0.10990 0.00876 0.00070 0.34082 30 A14 -0.00012 -0.01356 0.00000 0.34436 31 A15 -0.04335 0.01012 0.00000 0.34436 32 A16 0.01456 0.00938 0.00000 0.34436 33 A17 0.04446 -0.01087 0.00000 0.34443 34 A18 0.02104 -0.00117 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00669 0.00444 0.00000 0.34596 37 A21 -0.00669 -0.00444 0.00031 0.35508 38 A22 -0.04446 0.01087 -0.00349 0.38221 39 A23 -0.01456 -0.00938 0.00000 0.38582 40 A24 -0.02104 0.00117 0.00000 0.40599 41 A25 0.10990 0.00876 0.00000 0.42214 42 A26 0.04335 0.01012 -0.00039 0.46008 43 A27 0.00012 -0.01356 0.000001000.00000 44 A28 0.10990 -0.00876 0.000001000.00000 45 A29 0.04335 -0.01012 0.000001000.00000 46 A30 0.00012 0.01356 0.000001000.00000 47 D1 0.16506 -0.08369 0.000001000.00000 48 D2 0.16370 -0.08278 0.000001000.00000 49 D3 -0.00569 -0.08945 0.000001000.00000 50 D4 -0.00705 -0.08855 0.000001000.00000 51 D5 0.05558 -0.09723 0.000001000.00000 52 D6 0.16506 -0.08369 0.000001000.00000 53 D7 -0.00569 -0.08945 0.000001000.00000 54 D8 0.05421 -0.09632 0.000001000.00000 55 D9 0.16370 -0.08278 0.000001000.00000 56 D10 -0.00705 -0.08855 0.000001000.00000 57 D11 0.00000 0.20359 0.000001000.00000 58 D12 -0.00336 0.21090 0.000001000.00000 59 D13 0.01293 0.20783 0.000001000.00000 60 D14 -0.01293 0.20783 0.000001000.00000 61 D15 -0.01629 0.21514 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00336 0.21090 0.000001000.00000 64 D18 0.00000 0.21821 0.000001000.00000 65 D19 0.01629 0.21514 0.000001000.00000 66 D20 -0.05558 -0.09723 0.000001000.00000 67 D21 -0.05421 -0.09632 0.000001000.00000 68 D22 0.00569 -0.08945 0.000001000.00000 69 D23 0.00705 -0.08855 0.000001000.00000 70 D24 -0.16506 -0.08369 0.000001000.00000 71 D25 -0.16370 -0.08278 0.000001000.00000 72 D26 -0.16506 -0.08369 0.000001000.00000 73 D27 0.00569 -0.08945 0.000001000.00000 74 D28 -0.16370 -0.08278 0.000001000.00000 75 D29 0.00705 -0.08855 0.000001000.00000 76 D30 0.05558 -0.09723 0.000001000.00000 77 D31 0.05421 -0.09632 0.000001000.00000 78 D32 0.00000 0.20359 0.000001000.00000 79 D33 0.01293 0.20783 0.000001000.00000 80 D34 -0.00336 0.21090 0.000001000.00000 81 D35 -0.01293 0.20783 0.000001000.00000 82 D36 0.00000 0.21207 0.000001000.00000 83 D37 -0.01629 0.21514 0.000001000.00000 84 D38 0.00336 0.21090 0.000001000.00000 85 D39 0.01629 0.21514 0.000001000.00000 86 D40 0.00000 0.21821 0.000001000.00000 87 D41 -0.05558 -0.09723 0.000001000.00000 88 D42 -0.05421 -0.09632 0.000001000.00000 RFO step: Lambda0=5.833175778D-03 Lambda=-4.56923262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139620 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 -0.00016 0.00000 -0.00051 -0.00038 2.61070 R2 2.03266 -0.00121 0.00000 -0.00323 -0.00248 2.03018 R3 2.02656 0.00132 0.00000 0.00336 0.00236 2.02892 R4 2.61108 -0.00016 0.00000 -0.00049 -0.00038 2.61070 R5 2.03404 -0.00009 0.00000 0.00002 0.00002 2.03407 R6 4.04381 -0.00006 0.00000 0.00016 0.00003 4.04384 R7 2.03266 -0.00121 0.00000 -0.00323 -0.00248 2.03018 R8 2.02656 0.00132 0.00000 0.00336 0.00236 2.02892 R9 2.61108 -0.00016 0.00000 -0.00051 -0.00038 2.61070 R10 2.02656 0.00132 0.00000 0.00336 0.00236 2.02892 R11 2.03266 -0.00121 0.00000 -0.00323 -0.00248 2.03018 R12 2.61108 -0.00016 0.00000 -0.00049 -0.00038 2.61070 R13 2.03404 -0.00009 0.00000 0.00002 0.00002 2.03407 R14 2.03266 -0.00121 0.00000 -0.00323 -0.00248 2.03018 R15 2.02656 0.00132 0.00000 0.00336 0.00236 2.02892 R16 4.04381 -0.00006 0.00000 0.00016 0.00003 4.04384 A1 2.08501 0.00022 0.00000 0.00331 0.00250 2.08751 A2 2.07648 -0.00013 0.00000 -0.00226 -0.00166 2.07482 A3 2.00247 -0.00006 0.00000 -0.00088 -0.00069 2.00178 A4 2.12234 0.00037 0.00000 0.00141 0.00104 2.12338 A5 2.05070 -0.00018 0.00000 -0.00079 -0.00058 2.05012 A6 2.05070 -0.00018 0.00000 -0.00076 -0.00058 2.05012 A7 1.80441 -0.00006 0.00000 0.00000 -0.00001 1.80439 A8 2.08501 0.00022 0.00000 0.00325 0.00250 2.08751 A9 2.07648 -0.00013 0.00000 -0.00221 -0.00166 2.07482 A10 1.76376 0.00000 0.00000 0.00045 0.00026 1.76402 A11 1.59618 -0.00002 0.00000 -0.00118 -0.00086 1.59533 A12 2.00247 -0.00006 0.00000 -0.00088 -0.00069 2.00178 A13 1.80441 -0.00006 0.00000 -0.00005 -0.00001 1.80439 A14 1.59618 -0.00002 0.00000 -0.00110 -0.00086 1.59533 A15 1.76376 0.00000 0.00000 0.00039 0.00026 1.76402 A16 2.07648 -0.00013 0.00000 -0.00226 -0.00166 2.07482 A17 2.08501 0.00022 0.00000 0.00331 0.00250 2.08751 A18 2.00247 -0.00006 0.00000 -0.00088 -0.00069 2.00178 A19 2.12234 0.00037 0.00000 0.00141 0.00104 2.12338 A20 2.05070 -0.00018 0.00000 -0.00079 -0.00058 2.05012 A21 2.05070 -0.00018 0.00000 -0.00076 -0.00058 2.05012 A22 2.08501 0.00022 0.00000 0.00325 0.00250 2.08751 A23 2.07648 -0.00013 0.00000 -0.00221 -0.00166 2.07482 A24 2.00247 -0.00006 0.00000 -0.00088 -0.00069 2.00178 A25 1.80441 -0.00006 0.00000 -0.00005 -0.00001 1.80439 A26 1.76376 0.00000 0.00000 0.00039 0.00026 1.76402 A27 1.59618 -0.00002 0.00000 -0.00110 -0.00086 1.59533 A28 1.80441 -0.00006 0.00000 0.00000 -0.00001 1.80439 A29 1.76376 0.00000 0.00000 0.00045 0.00026 1.76402 A30 1.59618 -0.00002 0.00000 -0.00118 -0.00086 1.59533 D1 3.07092 -0.00001 0.00000 0.00157 0.00095 3.07188 D2 0.30212 0.00001 0.00000 0.00219 0.00145 0.30356 D3 -0.60212 0.00004 0.00000 0.00165 0.00103 -0.60108 D4 2.91226 0.00007 0.00000 0.00227 0.00152 2.91379 D5 -1.13097 0.00007 0.00000 0.00100 0.00055 -1.13043 D6 -3.07092 0.00001 0.00000 -0.00110 -0.00095 -3.07188 D7 0.60212 -0.00004 0.00000 -0.00114 -0.00103 0.60108 D8 1.63783 0.00004 0.00000 0.00037 0.00005 1.63789 D9 -0.30212 -0.00001 0.00000 -0.00172 -0.00145 -0.30356 D10 -2.91226 -0.00007 0.00000 -0.00176 -0.00152 -2.91379 D11 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 D12 2.09918 -0.00015 0.00000 -0.00326 -0.00198 2.09719 D13 -2.16716 -0.00021 0.00000 -0.00437 -0.00286 -2.17002 D14 2.16716 0.00021 0.00000 0.00319 0.00286 2.17002 D15 -2.01685 0.00006 0.00000 0.00050 0.00088 -2.01597 D16 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 D17 -2.09918 0.00015 0.00000 0.00207 0.00198 -2.09719 D18 0.00000 0.00000 0.00000 -0.00062 0.00000 0.00000 D19 2.01685 -0.00006 0.00000 -0.00173 -0.00088 2.01597 D20 1.13097 -0.00007 0.00000 -0.00044 -0.00055 1.13043 D21 -1.63783 -0.00004 0.00000 0.00017 -0.00005 -1.63789 D22 -0.60212 0.00004 0.00000 0.00165 0.00103 -0.60108 D23 2.91226 0.00007 0.00000 0.00227 0.00152 2.91379 D24 3.07092 -0.00001 0.00000 0.00157 0.00095 3.07188 D25 0.30212 0.00001 0.00000 0.00219 0.00145 0.30356 D26 -3.07092 0.00001 0.00000 -0.00110 -0.00095 -3.07188 D27 0.60212 -0.00004 0.00000 -0.00114 -0.00103 0.60108 D28 -0.30212 -0.00001 0.00000 -0.00172 -0.00145 -0.30356 D29 -2.91226 -0.00007 0.00000 -0.00176 -0.00152 -2.91379 D30 1.13097 -0.00007 0.00000 -0.00044 -0.00055 1.13043 D31 -1.63783 -0.00004 0.00000 0.00017 -0.00005 -1.63789 D32 0.00000 0.00000 0.00000 -0.00058 0.00000 0.00000 D33 2.16716 0.00021 0.00000 0.00319 0.00286 2.17002 D34 -2.09918 0.00015 0.00000 0.00207 0.00198 -2.09719 D35 -2.16716 -0.00021 0.00000 -0.00437 -0.00286 -2.17002 D36 0.00000 0.00000 0.00000 -0.00060 0.00000 0.00000 D37 2.01685 -0.00006 0.00000 -0.00173 -0.00088 2.01597 D38 2.09918 -0.00015 0.00000 -0.00326 -0.00198 2.09719 D39 -2.01685 0.00006 0.00000 0.00050 0.00088 -2.01597 D40 0.00000 0.00000 0.00000 -0.00062 0.00000 0.00000 D41 -1.13097 0.00007 0.00000 0.00100 0.00055 -1.13043 D42 1.63783 0.00004 0.00000 0.00037 0.00005 1.63789 Item Value Threshold Converged? Maximum Force 0.001321 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-2.127994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267370 -1.994645 -0.106140 2 6 0 -1.106835 -0.838727 -0.845521 3 6 0 -0.512519 0.287746 -0.310314 4 6 0 -1.867798 0.874506 1.238281 5 6 0 -2.867184 -0.076595 1.165922 6 6 0 -2.622649 -1.407886 1.442454 7 1 0 -3.407941 -2.129636 1.313733 8 1 0 -1.904879 -1.656523 2.201223 9 1 0 -3.730888 0.155476 0.566961 10 1 0 -1.103187 0.767497 1.984380 11 1 0 -2.078907 1.888872 0.954254 12 1 0 -0.462317 1.188979 -0.892924 13 1 0 0.285450 0.166295 0.397670 14 1 0 -1.746091 -0.703830 -1.700945 15 1 0 -1.791351 -2.829529 -0.533446 16 1 0 -0.516242 -2.257725 0.614512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412633 1.381522 0.000000 4 C 3.224905 2.802939 2.139910 0.000000 5 C 2.802939 2.779493 2.802939 1.381522 0.000000 6 C 2.139910 2.802939 3.224905 2.412633 1.381522 7 H 2.572219 3.409387 4.106670 3.376774 2.128202 8 H 2.417575 3.253969 3.467948 2.708273 2.119918 9 H 3.338414 3.141528 3.338414 2.106841 1.076381 10 H 3.467948 3.253969 2.417575 1.073660 2.119918 11 H 4.106670 3.409387 2.572219 1.074326 2.128202 12 H 3.376774 2.128202 1.074326 2.572219 3.409387 13 H 2.708273 2.119918 1.073660 2.417575 3.253969 14 H 2.106841 1.076381 2.106841 3.338414 3.141528 15 H 1.074326 2.128202 3.376774 4.106670 3.409387 16 H 1.073660 2.119918 2.708273 3.467948 3.253969 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.073660 1.808500 0.000000 9 H 2.106841 2.425634 3.047698 0.000000 10 H 2.708273 3.762319 2.562344 3.047698 0.000000 11 H 3.376774 4.247819 3.762319 2.425634 1.808500 12 H 4.106670 4.955729 4.444279 3.725983 2.977792 13 H 3.467948 4.444279 3.372389 4.019919 2.192580 14 H 3.338414 3.725983 4.019919 3.133882 4.019919 15 H 2.572219 2.552506 2.977792 3.725983 4.444279 16 H 2.417575 2.977792 2.192580 4.019919 3.372389 11 12 13 14 15 11 H 0.000000 12 H 2.552506 0.000000 13 H 2.977792 1.808500 0.000000 14 H 3.725983 2.425634 3.047698 0.000000 15 H 4.955729 4.247819 3.762319 2.425634 0.000000 16 H 4.444279 3.762319 2.562344 3.047698 1.808500 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 1.206317 1.069955 0.178555 2 6 0 0.000000 1.389747 -0.414012 3 6 0 -1.206317 1.069955 0.178555 4 6 0 -1.206317 -1.069955 0.178555 5 6 0 0.000000 -1.389747 -0.414012 6 6 0 1.206317 -1.069955 0.178555 7 1 0 2.123910 -1.276253 -0.340715 8 1 0 1.281172 -1.096290 1.249278 9 1 0 0.000000 -1.566941 -1.475708 10 1 0 -1.281172 -1.096290 1.249278 11 1 0 -2.123910 -1.276253 -0.340715 12 1 0 -2.123910 1.276253 -0.340715 13 1 0 -1.281172 1.096290 1.249278 14 1 0 0.000000 1.566941 -1.475708 15 1 0 2.123910 1.276253 -0.340715 16 1 0 1.281172 1.096290 1.249278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350148 3.7588064 2.3803139 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8335903223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602800872 A.U. after 7 cycles Convg = 0.5934D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526378 -0.000099400 -0.000533120 2 6 0.000129092 -0.000027954 0.000164780 3 6 -0.000392713 0.000304754 -0.000569274 4 6 -0.000493649 0.000348453 -0.000453941 5 6 0.000166869 -0.000044309 0.000121615 6 6 -0.000627314 -0.000055700 -0.000417787 7 1 0.000229158 0.000156099 0.000054976 8 1 0.000299239 -0.000080671 0.000296775 9 1 0.000029895 -0.000009169 0.000008023 10 1 0.000304125 -0.000065900 0.000295453 11 1 0.000094799 -0.000250154 0.000091318 12 1 0.000015573 -0.000215853 0.000181845 13 1 0.000308088 -0.000067616 0.000290924 14 1 0.000010082 -0.000000592 0.000030662 15 1 0.000149932 0.000190399 0.000145503 16 1 0.000303203 -0.000082387 0.000292246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627314 RMS 0.000267398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428466 RMS 0.000112012 Search for a saddle point. Step number 25 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 22 23 24 25 Eigenvalues --- 0.00583 0.01400 0.01645 0.01758 0.01982 Eigenvalues --- 0.04007 0.04075 0.04930 0.05264 0.05352 Eigenvalues --- 0.06272 0.06421 0.06595 0.06741 0.07247 Eigenvalues --- 0.07816 0.07849 0.08181 0.08279 0.08681 Eigenvalues --- 0.08849 0.09822 0.10370 0.14947 0.14970 Eigenvalues --- 0.15906 0.19252 0.21384 0.33836 0.34436 Eigenvalues --- 0.34436 0.34436 0.34443 0.34443 0.34443 Eigenvalues --- 0.34596 0.35487 0.38214 0.38578 0.40603 Eigenvalues --- 0.42214 0.463321000.000001000.000001000.00000 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 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00938 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01086 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00118 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01086 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 0.01086 -0.00938 0.00118 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01357 -0.00877 -0.01012 A30 D1 D2 D3 D4 1 0.01357 -0.08366 -0.08275 -0.08945 -0.08854 D5 D6 D7 D8 D9 1 -0.09723 -0.08366 -0.08945 -0.09633 -0.08275 D10 D11 D12 D13 D14 1 -0.08854 0.20362 0.21092 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21092 0.21822 0.21513 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08945 -0.08854 -0.08366 D25 D26 D27 D28 D29 1 -0.08275 -0.08366 -0.08945 -0.08275 -0.08854 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20362 0.20783 0.21092 D35 D36 D37 D38 D39 1 0.20783 0.21203 0.21513 0.21092 0.21513 D40 D41 D42 1 0.21822 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00301 0.00000 0.00583 2 R2 0.00411 0.00000 0.00000 0.01400 3 R3 0.00303 0.00000 0.00000 0.01645 4 R4 -0.05316 -0.00301 0.00001 0.01758 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58291 0.00000 0.00000 0.04007 7 R7 -0.00411 0.00000 0.00000 0.04075 8 R8 -0.00303 0.00000 -0.00010 0.04930 9 R9 -0.05316 0.00301 0.00000 0.05264 10 R10 -0.00303 0.00000 0.00000 0.05352 11 R11 -0.00411 0.00000 0.00000 0.06272 12 R12 0.05316 -0.00301 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00411 0.00000 0.00000 0.06741 15 R15 0.00303 0.00000 -0.00003 0.07247 16 R16 -0.58291 0.00000 0.00004 0.07816 17 A1 -0.04454 -0.01086 0.00000 0.07849 18 A2 -0.01446 0.00938 0.00000 0.08181 19 A3 -0.02100 -0.00118 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00670 0.00444 -0.00005 0.08849 22 A6 0.00670 -0.00444 0.00000 0.09822 23 A7 -0.10991 -0.00877 0.00006 0.10370 24 A8 0.04454 0.01086 0.00000 0.14947 25 A9 0.01446 -0.00938 0.00000 0.14970 26 A10 -0.04313 -0.01012 0.00000 0.15906 27 A11 -0.00023 0.01357 0.00000 0.19252 28 A12 0.02100 0.00118 0.00020 0.21384 29 A13 -0.10991 0.00877 0.00048 0.33836 30 A14 -0.00023 -0.01357 0.00000 0.34436 31 A15 -0.04313 0.01012 0.00000 0.34436 32 A16 0.01446 0.00938 0.00000 0.34436 33 A17 0.04454 -0.01086 0.00000 0.34443 34 A18 0.02100 -0.00118 0.00000 0.34443 35 A19 0.00000 0.00000 0.00000 0.34443 36 A20 0.00670 0.00444 0.00000 0.34596 37 A21 -0.00670 -0.00444 0.00007 0.35487 38 A22 -0.04454 0.01086 -0.00089 0.38214 39 A23 -0.01446 -0.00938 0.00000 0.38578 40 A24 -0.02100 0.00118 0.00000 0.40603 41 A25 0.10991 0.00877 0.00000 0.42214 42 A26 0.04313 0.01012 -0.00011 0.46332 43 A27 0.00023 -0.01357 0.000001000.00000 44 A28 0.10991 -0.00877 0.000001000.00000 45 A29 0.04313 -0.01012 0.000001000.00000 46 A30 0.00023 0.01357 0.000001000.00000 47 D1 0.16515 -0.08366 0.000001000.00000 48 D2 0.16378 -0.08275 0.000001000.00000 49 D3 -0.00565 -0.08945 0.000001000.00000 50 D4 -0.00701 -0.08854 0.000001000.00000 51 D5 0.05550 -0.09723 0.000001000.00000 52 D6 0.16515 -0.08366 0.000001000.00000 53 D7 -0.00565 -0.08945 0.000001000.00000 54 D8 0.05413 -0.09633 0.000001000.00000 55 D9 0.16378 -0.08275 0.000001000.00000 56 D10 -0.00701 -0.08854 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00332 0.21092 0.000001000.00000 59 D13 0.01297 0.20783 0.000001000.00000 60 D14 -0.01297 0.20783 0.000001000.00000 61 D15 -0.01630 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00332 0.21092 0.000001000.00000 64 D18 0.00000 0.21822 0.000001000.00000 65 D19 0.01630 0.21513 0.000001000.00000 66 D20 -0.05550 -0.09723 0.000001000.00000 67 D21 -0.05413 -0.09633 0.000001000.00000 68 D22 0.00565 -0.08945 0.000001000.00000 69 D23 0.00701 -0.08854 0.000001000.00000 70 D24 -0.16515 -0.08366 0.000001000.00000 71 D25 -0.16378 -0.08275 0.000001000.00000 72 D26 -0.16515 -0.08366 0.000001000.00000 73 D27 0.00565 -0.08945 0.000001000.00000 74 D28 -0.16378 -0.08275 0.000001000.00000 75 D29 0.00701 -0.08854 0.000001000.00000 76 D30 0.05550 -0.09723 0.000001000.00000 77 D31 0.05413 -0.09633 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 0.01297 0.20783 0.000001000.00000 80 D34 -0.00332 0.21092 0.000001000.00000 81 D35 -0.01297 0.20783 0.000001000.00000 82 D36 0.00000 0.21203 0.000001000.00000 83 D37 -0.01630 0.21513 0.000001000.00000 84 D38 0.00332 0.21092 0.000001000.00000 85 D39 0.01630 0.21513 0.000001000.00000 86 D40 0.00000 0.21822 0.000001000.00000 87 D41 -0.05550 -0.09723 0.000001000.00000 88 D42 -0.05413 -0.09633 0.000001000.00000 RFO step: Lambda0=5.832519989D-03 Lambda=-3.28593470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024539 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00005 0.00000 -0.00014 -0.00017 2.61053 R2 2.03018 -0.00028 0.00000 -0.00071 -0.00090 2.02929 R3 2.02892 0.00043 0.00000 0.00118 0.00144 2.03036 R4 2.61070 -0.00005 0.00000 -0.00014 -0.00017 2.61053 R5 2.03407 -0.00003 0.00000 -0.00002 -0.00002 2.03404 R6 4.04384 0.00000 0.00000 0.00009 0.00013 4.04397 R7 2.03018 -0.00028 0.00000 -0.00071 -0.00090 2.02929 R8 2.02892 0.00043 0.00000 0.00118 0.00144 2.03036 R9 2.61070 -0.00005 0.00000 -0.00014 -0.00017 2.61053 R10 2.02892 0.00043 0.00000 0.00118 0.00144 2.03036 R11 2.03018 -0.00028 0.00000 -0.00071 -0.00090 2.02929 R12 2.61070 -0.00005 0.00000 -0.00014 -0.00017 2.61053 R13 2.03407 -0.00003 0.00000 -0.00002 -0.00002 2.03404 R14 2.03018 -0.00028 0.00000 -0.00071 -0.00090 2.02929 R15 2.02892 0.00043 0.00000 0.00118 0.00144 2.03036 R16 4.04384 0.00000 0.00000 0.00009 0.00013 4.04397 A1 2.08751 0.00004 0.00000 0.00052 0.00072 2.08823 A2 2.07482 -0.00003 0.00000 -0.00039 -0.00054 2.07428 A3 2.00178 -0.00001 0.00000 -0.00012 -0.00017 2.00161 A4 2.12338 0.00009 0.00000 0.00037 0.00047 2.12385 A5 2.05012 -0.00004 0.00000 -0.00021 -0.00026 2.04986 A6 2.05012 -0.00004 0.00000 -0.00021 -0.00026 2.04986 A7 1.80439 -0.00001 0.00000 0.00003 0.00003 1.80442 A8 2.08751 0.00004 0.00000 0.00053 0.00072 2.08823 A9 2.07482 -0.00003 0.00000 -0.00040 -0.00054 2.07428 A10 1.76402 0.00000 0.00000 0.00007 0.00011 1.76414 A11 1.59533 -0.00001 0.00000 -0.00020 -0.00028 1.59505 A12 2.00178 -0.00001 0.00000 -0.00012 -0.00017 2.00161 A13 1.80439 -0.00001 0.00000 0.00004 0.00003 1.80442 A14 1.59533 -0.00001 0.00000 -0.00021 -0.00028 1.59505 A15 1.76402 0.00000 0.00000 0.00008 0.00011 1.76414 A16 2.07482 -0.00003 0.00000 -0.00039 -0.00054 2.07428 A17 2.08751 0.00004 0.00000 0.00052 0.00072 2.08823 A18 2.00178 -0.00001 0.00000 -0.00012 -0.00017 2.00161 A19 2.12338 0.00009 0.00000 0.00037 0.00047 2.12385 A20 2.05012 -0.00004 0.00000 -0.00021 -0.00026 2.04986 A21 2.05012 -0.00004 0.00000 -0.00021 -0.00026 2.04986 A22 2.08751 0.00004 0.00000 0.00053 0.00072 2.08823 A23 2.07482 -0.00003 0.00000 -0.00040 -0.00054 2.07428 A24 2.00178 -0.00001 0.00000 -0.00012 -0.00017 2.00161 A25 1.80439 -0.00001 0.00000 0.00004 0.00003 1.80442 A26 1.76402 0.00000 0.00000 0.00008 0.00011 1.76414 A27 1.59533 -0.00001 0.00000 -0.00021 -0.00028 1.59505 A28 1.80439 -0.00001 0.00000 0.00003 0.00003 1.80442 A29 1.76402 0.00000 0.00000 0.00007 0.00011 1.76414 A30 1.59533 -0.00001 0.00000 -0.00020 -0.00028 1.59505 D1 3.07188 -0.00001 0.00000 0.00003 0.00019 3.07206 D2 0.30356 0.00000 0.00000 0.00023 0.00042 0.30398 D3 -0.60108 0.00000 0.00000 0.00001 0.00017 -0.60092 D4 2.91379 0.00001 0.00000 0.00021 0.00040 2.91419 D5 -1.13043 0.00002 0.00000 0.00021 0.00032 -1.13011 D6 -3.07188 0.00001 0.00000 -0.00015 -0.00019 -3.07206 D7 0.60108 0.00000 0.00000 -0.00014 -0.00017 0.60092 D8 1.63789 0.00001 0.00000 0.00001 0.00009 1.63798 D9 -0.30356 0.00000 0.00000 -0.00035 -0.00042 -0.30398 D10 -2.91379 -0.00001 0.00000 -0.00034 -0.00040 -2.91419 D11 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D12 2.09719 -0.00003 0.00000 -0.00031 -0.00063 2.09656 D13 -2.17002 -0.00004 0.00000 -0.00047 -0.00086 -2.17088 D14 2.17002 0.00004 0.00000 0.00077 0.00086 2.17088 D15 -2.01597 0.00001 0.00000 0.00032 0.00022 -2.01575 D16 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D17 -2.09719 0.00003 0.00000 0.00061 0.00063 -2.09656 D18 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D19 2.01597 -0.00001 0.00000 -0.00001 -0.00022 2.01575 D20 1.13043 -0.00002 0.00000 -0.00035 -0.00032 1.13011 D21 -1.63789 -0.00001 0.00000 -0.00015 -0.00009 -1.63798 D22 -0.60108 0.00000 0.00000 0.00001 0.00017 -0.60092 D23 2.91379 0.00001 0.00000 0.00021 0.00040 2.91419 D24 3.07188 -0.00001 0.00000 0.00003 0.00019 3.07206 D25 0.30356 0.00000 0.00000 0.00023 0.00042 0.30398 D26 -3.07188 0.00001 0.00000 -0.00015 -0.00019 -3.07206 D27 0.60108 0.00000 0.00000 -0.00014 -0.00017 0.60092 D28 -0.30356 0.00000 0.00000 -0.00035 -0.00042 -0.30398 D29 -2.91379 -0.00001 0.00000 -0.00034 -0.00040 -2.91419 D30 1.13043 -0.00002 0.00000 -0.00035 -0.00032 1.13011 D31 -1.63789 -0.00001 0.00000 -0.00015 -0.00009 -1.63798 D32 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D33 2.17002 0.00004 0.00000 0.00077 0.00086 2.17088 D34 -2.09719 0.00003 0.00000 0.00061 0.00063 -2.09656 D35 -2.17002 -0.00004 0.00000 -0.00047 -0.00086 -2.17088 D36 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D37 2.01597 -0.00001 0.00000 -0.00001 -0.00022 2.01575 D38 2.09719 -0.00003 0.00000 -0.00031 -0.00063 2.09656 D39 -2.01597 0.00001 0.00000 0.00032 0.00022 -2.01575 D40 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D41 -1.13043 0.00002 0.00000 0.00021 0.00032 -1.13011 D42 1.63789 0.00001 0.00000 0.00001 0.00009 1.63798 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.543361D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0743 1.0868 1.0997 -DE/DX = -0.0003 ! ! R3 R(1,16) 1.0737 1.0885 1.098 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.548 3.3631 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0743 1.0997 1.0868 -DE/DX = -0.0003 ! ! R8 R(3,13) 1.0737 1.098 1.0885 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0737 1.098 1.0885 -DE/DX = 0.0004 ! ! R11 R(4,11) 1.0743 1.0997 1.0868 -DE/DX = -0.0003 ! ! R12 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0743 1.0868 1.0997 -DE/DX = -0.0003 ! ! R15 R(6,8) 1.0737 1.0885 1.098 -DE/DX = 0.0004 ! ! R16 R(1,6) 2.1399 3.3631 1.548 -DE/DX = 0.0 ! ! A1 A(2,1,15) 119.6054 121.8637 112.9086 -DE/DX = 0.0 ! ! A2 A(2,1,16) 118.8783 121.6474 113.0614 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.6935 116.4884 106.6418 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6605 125.302 125.302 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 117.4631 118.9615 115.7318 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.4631 115.7318 118.9615 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3841 100.0 61.005 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.6054 112.9086 121.8637 -DE/DX = 0.0 ! ! A9 A(2,3,13) 118.8783 113.0614 121.6474 -DE/DX = 0.0 ! ! A10 A(4,3,12) 101.071 111.4201 98.0109 -DE/DX = 0.0 ! ! A11 A(4,3,13) 91.4055 112.9149 112.003 -DE/DX = 0.0 ! ! A12 A(12,3,13) 114.6935 106.6418 116.4884 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3841 100.0 61.005 -DE/DX = 0.0 ! ! A14 A(3,4,10) 91.4055 112.9149 112.003 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.071 111.4201 98.0109 -DE/DX = 0.0 ! ! A16 A(5,4,10) 118.8783 113.0614 121.6474 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.6054 112.9086 121.8637 -DE/DX = 0.0 ! ! A18 A(10,4,11) 114.6935 106.6418 116.4884 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6605 125.302 125.302 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4631 115.7318 118.9615 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4631 118.9615 115.7318 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6054 121.8637 112.9086 -DE/DX = 0.0 ! ! A23 A(5,6,8) 118.8783 121.6474 113.0614 -DE/DX = 0.0 ! ! A24 A(7,6,8) 114.6935 116.4884 106.6418 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3841 61.005 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,15) 101.071 98.0109 111.4201 -DE/DX = 0.0 ! ! A27 A(6,1,16) 91.4055 112.003 112.9149 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3841 61.005 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,7) 101.071 98.0109 111.4201 -DE/DX = 0.0 ! ! A30 A(1,6,8) 91.4055 112.003 112.9149 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 176.0056 179.553 -122.9318 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 17.3929 0.379 57.8705 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -34.4396 -0.7212 -1.745 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 166.9477 -179.8952 179.0572 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7688 -118.5717 -98.5781 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) -176.0056 122.9318 -179.553 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) 34.4396 1.745 0.7212 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 93.8439 60.626 80.5959 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -17.3929 -57.8705 -0.379 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -166.9477 -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) 120.1603 120.4228 115.0279 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -124.3331 -119.5886 -122.107 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) 124.3331 119.5886 122.107 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -115.5066 -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) -120.1603 -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) 115.5066 119.9886 122.8652 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7688 118.5717 98.5781 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8439 -60.626 -80.5959 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -34.4396 -1.745 -0.7212 -DE/DX = 0.0 ! ! D23 D(10,4,5,9) 166.9477 179.0572 -179.8952 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 176.0056 -122.9318 179.553 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 17.3929 57.8705 0.379 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -176.0056 -179.553 122.9318 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) 34.4396 0.7212 1.745 -DE/DX = 0.0 ! ! D28 D(9,5,6,7) -17.3929 -0.379 -57.8705 -DE/DX = 0.0 ! ! D29 D(9,5,6,8) -166.9477 179.8952 -179.0572 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7688 98.5781 118.5717 -DE/DX = 0.0 ! ! D31 D(6,1,2,14) -93.8439 -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) 124.3331 122.107 119.5886 -DE/DX = 0.0 ! ! D34 D(2,1,6,8) -120.1603 -115.0279 -120.4228 -DE/DX = 0.0 ! ! D35 D(15,1,6,5) -124.3331 -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) 115.5066 122.8652 119.9886 -DE/DX = 0.0 ! ! D38 D(16,1,6,5) 120.1603 115.0279 120.4228 -DE/DX = 0.0 ! ! D39 D(16,1,6,7) -115.5066 -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) -64.7688 -98.5781 -118.5717 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8439 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 -1.267370 -1.994645 -0.106140 2 6 0 -1.106835 -0.838727 -0.845521 3 6 0 -0.512519 0.287746 -0.310314 4 6 0 -1.867798 0.874506 1.238281 5 6 0 -2.867184 -0.076595 1.165922 6 6 0 -2.622649 -1.407886 1.442454 7 1 0 -3.407941 -2.129636 1.313733 8 1 0 -1.904879 -1.656523 2.201223 9 1 0 -3.730888 0.155476 0.566961 10 1 0 -1.103187 0.767497 1.984380 11 1 0 -2.078907 1.888872 0.954254 12 1 0 -0.462317 1.188979 -0.892924 13 1 0 0.285450 0.166295 0.397670 14 1 0 -1.746091 -0.703830 -1.700945 15 1 0 -1.791351 -2.829529 -0.533446 16 1 0 -0.516242 -2.257725 0.614512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412633 1.381522 0.000000 4 C 3.224905 2.802939 2.139910 0.000000 5 C 2.802939 2.779493 2.802939 1.381522 0.000000 6 C 2.139910 2.802939 3.224905 2.412633 1.381522 7 H 2.572219 3.409387 4.106670 3.376774 2.128202 8 H 2.417575 3.253969 3.467948 2.708273 2.119918 9 H 3.338414 3.141528 3.338414 2.106841 1.076381 10 H 3.467948 3.253969 2.417575 1.073660 2.119918 11 H 4.106670 3.409387 2.572219 1.074326 2.128202 12 H 3.376774 2.128202 1.074326 2.572219 3.409387 13 H 2.708273 2.119918 1.073660 2.417575 3.253969 14 H 2.106841 1.076381 2.106841 3.338414 3.141528 15 H 1.074326 2.128202 3.376774 4.106670 3.409387 16 H 1.073660 2.119918 2.708273 3.467948 3.253969 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.073660 1.808500 0.000000 9 H 2.106841 2.425634 3.047698 0.000000 10 H 2.708273 3.762319 2.562344 3.047698 0.000000 11 H 3.376774 4.247819 3.762319 2.425634 1.808500 12 H 4.106670 4.955729 4.444279 3.725983 2.977792 13 H 3.467948 4.444279 3.372389 4.019919 2.192580 14 H 3.338414 3.725983 4.019919 3.133882 4.019919 15 H 2.572219 2.552506 2.977792 3.725983 4.444279 16 H 2.417575 2.977792 2.192580 4.019919 3.372389 11 12 13 14 15 11 H 0.000000 12 H 2.552506 0.000000 13 H 2.977792 1.808500 0.000000 14 H 3.725983 2.425634 3.047698 0.000000 15 H 4.955729 4.247819 3.762319 2.425634 0.000000 16 H 4.444279 3.762319 2.562344 3.047698 1.808500 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 1.206317 1.069955 0.178555 2 6 0 0.000000 1.389747 -0.414012 3 6 0 -1.206317 1.069955 0.178555 4 6 0 -1.206317 -1.069955 0.178555 5 6 0 0.000000 -1.389747 -0.414012 6 6 0 1.206317 -1.069955 0.178555 7 1 0 2.123910 -1.276253 -0.340715 8 1 0 1.281172 -1.096290 1.249278 9 1 0 0.000000 -1.566941 -1.475708 10 1 0 -1.281172 -1.096290 1.249278 11 1 0 -2.123910 -1.276253 -0.340715 12 1 0 -2.123910 1.276253 -0.340715 13 1 0 -1.281172 1.096290 1.249278 14 1 0 0.000000 1.566941 -1.475708 15 1 0 2.123910 1.276253 -0.340715 16 1 0 1.281172 1.096290 1.249278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350148 3.7588064 2.3803139 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03908 -0.94467 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72513 -0.66462 -0.62727 -0.61219 Alpha occ. eigenvalues -- -0.56365 -0.54046 -0.52298 -0.50427 -0.48521 Alpha occ. eigenvalues -- -0.47677 -0.31349 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26429 0.28752 0.30586 Alpha virt. eigenvalues -- 0.31828 0.34073 0.35695 0.37642 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42539 0.43034 0.48095 0.53550 Alpha virt. eigenvalues -- 0.59308 0.63294 0.84116 0.87166 0.96814 Alpha virt. eigenvalues -- 0.96913 0.98633 1.00492 1.01001 1.07031 Alpha virt. eigenvalues -- 1.08301 1.09470 1.12985 1.16180 1.18648 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31737 1.32587 1.32654 Alpha virt. eigenvalues -- 1.36834 1.37312 1.37351 1.40809 1.41334 Alpha virt. eigenvalues -- 1.43896 1.46673 1.47412 1.61241 1.78612 Alpha virt. eigenvalues -- 1.84848 1.86664 1.97385 2.11092 2.63447 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342224 0.439230 -0.105901 -0.020016 -0.033007 0.081186 2 C 0.439230 5.281993 0.439230 -0.033007 -0.086065 -0.033007 3 C -0.105901 0.439230 5.342224 0.081186 -0.033007 -0.020016 4 C -0.020016 -0.033007 0.081186 5.342224 0.439230 -0.105901 5 C -0.033007 -0.086065 -0.033007 0.439230 5.281993 0.439230 6 C 0.081186 -0.033007 -0.020016 -0.105901 0.439230 5.342224 7 H -0.009494 0.000417 0.000120 0.003251 -0.044251 0.392424 8 H -0.016272 -0.000076 0.000333 0.000910 -0.054262 0.395215 9 H 0.000474 -0.000294 0.000474 -0.043441 0.407788 -0.043441 10 H 0.000333 -0.000076 -0.016272 0.395215 -0.054262 0.000910 11 H 0.000120 0.000417 -0.009494 0.392424 -0.044251 0.003251 12 H 0.003251 -0.044251 0.392424 -0.009494 0.000417 0.000120 13 H 0.000910 -0.054262 0.395215 -0.016272 -0.000076 0.000333 14 H -0.043441 0.407788 -0.043441 0.000474 -0.000294 0.000474 15 H 0.392424 -0.044251 0.003251 0.000120 0.000417 -0.009494 16 H 0.395215 -0.054262 0.000910 0.000333 -0.000076 -0.016272 7 8 9 10 11 12 1 C -0.009494 -0.016272 0.000474 0.000333 0.000120 0.003251 2 C 0.000417 -0.000076 -0.000294 -0.000076 0.000417 -0.044251 3 C 0.000120 0.000333 0.000474 -0.016272 -0.009494 0.392424 4 C 0.003251 0.000910 -0.043441 0.395215 0.392424 -0.009494 5 C -0.044251 -0.054262 0.407788 -0.054262 -0.044251 0.000417 6 C 0.392424 0.395215 -0.043441 0.000910 0.003251 0.000120 7 H 0.468514 -0.023484 -0.002373 -0.000029 -0.000059 -0.000001 8 H -0.023484 0.477196 0.002371 0.001739 -0.000029 -0.000004 9 H -0.002373 0.002371 0.469644 0.002371 -0.002373 -0.000007 10 H -0.000029 0.001739 0.002371 0.477196 -0.023484 0.000226 11 H -0.000059 -0.000029 -0.002373 -0.023484 0.468514 -0.000082 12 H -0.000001 -0.000004 -0.000007 0.000226 -0.000082 0.468514 13 H -0.000004 -0.000069 -0.000006 -0.001567 0.000226 -0.023484 14 H -0.000007 -0.000006 0.000042 -0.000006 -0.000007 -0.002373 15 H -0.000082 0.000226 -0.000007 -0.000004 -0.000001 -0.000059 16 H 0.000226 -0.001567 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000910 -0.043441 0.392424 0.395215 2 C -0.054262 0.407788 -0.044251 -0.054262 3 C 0.395215 -0.043441 0.003251 0.000910 4 C -0.016272 0.000474 0.000120 0.000333 5 C -0.000076 -0.000294 0.000417 -0.000076 6 C 0.000333 0.000474 -0.009494 -0.016272 7 H -0.000004 -0.000007 -0.000082 0.000226 8 H -0.000069 -0.000006 0.000226 -0.001567 9 H -0.000006 0.000042 -0.000007 -0.000006 10 H -0.001567 -0.000006 -0.000004 -0.000069 11 H 0.000226 -0.000007 -0.000001 -0.000004 12 H -0.023484 -0.002373 -0.000059 -0.000029 13 H 0.477196 0.002371 -0.000029 0.001739 14 H 0.002371 0.469644 -0.002373 0.002371 15 H -0.000029 -0.002373 0.468514 -0.023484 16 H 0.001739 0.002371 -0.023484 0.477196 Mulliken atomic charges: 1 1 C -0.427238 2 C -0.219526 3 C -0.427238 4 C -0.427238 5 C -0.219526 6 C -0.427238 7 H 0.214831 8 H 0.217779 9 H 0.208783 10 H 0.217779 11 H 0.214831 12 H 0.214831 13 H 0.217779 14 H 0.208783 15 H 0.214831 16 H 0.217779 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 C -0.010743 3 C 0.005372 4 C 0.005372 5 C -0.010743 6 C 0.005372 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): = 587.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1594 Tot= 0.1594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7210 YY= -44.8226 ZZ= -36.1382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1729 YY= -5.9287 ZZ= 2.7558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4148 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2433 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8325 YYYY= -435.1674 ZZZZ= -89.1233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4826 XXZZ= -68.2184 YYZZ= -75.9815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288335903223D+02 E-N=-9.960133462899D+02 KE= 2.312141164390D+02 Symmetry A1 KE= 7.439077980129D+01 Symmetry A2 KE= 3.974686759950D+01 Symmetry B1 KE= 4.104623547535D+01 Symmetry B2 KE= 7.603023356290D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|01-Nov-2012|0||# OPT=QST2 FREQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1|C,0.4265970287,- 1.4654338586,-0.5499124207|C,0.5871323054,-0.3095159153,-1.2892932487| C,1.1814483042,0.8169578021,-0.7540855013|C,-0.1738310643,1.4037176098 ,0.7945091077|C,-1.1732172863,0.4526165364,0.7221502594|C,-0.928682339 8,-0.8786740509,0.9986821883|H,-1.713974226,-1.6004248025,0.8699611552 |H,-0.2109116207,-1.1273116113,1.757450612|H,-2.0369209721,0.684687124 3,0.1231885653|H,0.5907802398,1.2967086909,1.5406080337|H,-0.384940189 9,2.4180836101,0.5104824312|H,1.2316504088,1.718190724,-1.336696493|H, 1.9794172256,0.6955069095,-0.0461022785|H,-0.0521242909,-0.1746183044, -2.1447168655|H,-0.0973836274,-2.3003176887,-0.977217769|H,1.177725365 1,-1.7285133927,0.1707402998||Version=IA32W-G03RevC.01|State=1-A1|HF=- 231.6028009|RMSD=5.934e-009|RMSF=2.674e-004|Dipole=0.0443824,-0.010836 6,0.042948|PG=C02V [SGV(C2H2),X(C4H8)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 01 14:31:19 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G 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=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=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,0,0.4265970287,-1.4654338586,-0.5499124207 C,0,0.5871323054,-0.3095159153,-1.2892932487 C,0,1.1814483042,0.8169578021,-0.7540855013 C,0,-0.1738310643,1.4037176098,0.7945091077 C,0,-1.1732172863,0.4526165364,0.7221502594 C,0,-0.9286823398,-0.8786740509,0.9986821883 H,0,-1.713974226,-1.6004248025,0.8699611552 H,0,-0.2109116207,-1.1273116113,1.757450612 H,0,-2.0369209721,0.6846871243,0.1231885653 H,0,0.5907802398,1.2967086909,1.5406080337 H,0,-0.3849401899,2.4180836101,0.5104824312 H,0,1.2316504088,1.718190724,-1.336696493 H,0,1.9794172256,0.6955069095,-0.0461022785 H,0,-0.0521242909,-0.1746183044,-2.1447168655 H,0,-0.0973836274,-2.3003176887,-0.977217769 H,0,1.1777253651,-1.7285133927,0.1707402998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0737 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0737 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0737 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0737 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 119.6054 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 118.8783 calculate D2E/DX2 analytically ! ! A3 A(15,1,16) 114.6935 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6605 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 117.4631 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 117.4631 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3841 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.6054 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 118.8783 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 101.071 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 91.4055 calculate D2E/DX2 analytically ! ! A12 A(12,3,13) 114.6935 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3841 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 91.4055 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 101.071 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 118.8783 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 119.6054 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 114.6935 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6605 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4631 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4631 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.6054 calculate D2E/DX2 analytically ! ! A23 A(5,6,8) 118.8783 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 114.6935 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3841 calculate D2E/DX2 analytically ! ! A26 A(6,1,15) 101.071 calculate D2E/DX2 analytically ! ! A27 A(6,1,16) 91.4055 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3841 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 101.071 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 91.4055 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 176.0056 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 17.3929 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -34.4396 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 166.9477 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7688 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,12) -176.0056 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,13) 34.4396 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,4) 93.8439 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,12) -17.3929 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -166.9477 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,10) 120.1603 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -124.3331 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,5) 124.3331 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,10) -115.5066 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) -120.1603 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(13,3,4,11) 115.5066 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7688 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8439 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -34.4396 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,9) 166.9477 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 176.0056 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,9) 17.3929 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) -176.0056 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,8) 34.4396 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,7) -17.3929 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,8) -166.9477 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7688 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,14) -93.8439 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,7) 124.3331 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,8) -120.1603 calculate D2E/DX2 analytically ! ! D35 D(15,1,6,5) -124.3331 calculate D2E/DX2 analytically ! ! D36 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D37 D(15,1,6,8) 115.5066 calculate D2E/DX2 analytically ! ! D38 D(16,1,6,5) 120.1603 calculate D2E/DX2 analytically ! ! D39 D(16,1,6,7) -115.5066 calculate D2E/DX2 analytically ! ! D40 D(16,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7688 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8439 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 0.426597 -1.465434 -0.549912 2 6 0 0.587132 -0.309516 -1.289293 3 6 0 1.181448 0.816958 -0.754086 4 6 0 -0.173831 1.403718 0.794509 5 6 0 -1.173217 0.452617 0.722150 6 6 0 -0.928682 -0.878674 0.998682 7 1 0 -1.713974 -1.600425 0.869961 8 1 0 -0.210912 -1.127312 1.757451 9 1 0 -2.036921 0.684687 0.123189 10 1 0 0.590780 1.296709 1.540608 11 1 0 -0.384940 2.418084 0.510482 12 1 0 1.231650 1.718191 -1.336696 13 1 0 1.979417 0.695507 -0.046102 14 1 0 -0.052124 -0.174618 -2.144717 15 1 0 -0.097384 -2.300318 -0.977218 16 1 0 1.177725 -1.728513 0.170740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412633 1.381522 0.000000 4 C 3.224905 2.802939 2.139910 0.000000 5 C 2.802939 2.779493 2.802939 1.381522 0.000000 6 C 2.139910 2.802939 3.224905 2.412633 1.381522 7 H 2.572219 3.409387 4.106670 3.376774 2.128202 8 H 2.417575 3.253969 3.467948 2.708273 2.119918 9 H 3.338414 3.141528 3.338414 2.106841 1.076381 10 H 3.467948 3.253969 2.417575 1.073660 2.119918 11 H 4.106670 3.409387 2.572219 1.074326 2.128202 12 H 3.376774 2.128202 1.074326 2.572219 3.409387 13 H 2.708273 2.119918 1.073660 2.417575 3.253969 14 H 2.106841 1.076381 2.106841 3.338414 3.141528 15 H 1.074326 2.128202 3.376774 4.106670 3.409387 16 H 1.073660 2.119918 2.708273 3.467948 3.253969 6 7 8 9 10 6 C 0.000000 7 H 1.074326 0.000000 8 H 1.073660 1.808500 0.000000 9 H 2.106841 2.425634 3.047698 0.000000 10 H 2.708273 3.762319 2.562344 3.047698 0.000000 11 H 3.376774 4.247819 3.762319 2.425634 1.808500 12 H 4.106670 4.955729 4.444279 3.725983 2.977792 13 H 3.467948 4.444279 3.372389 4.019919 2.192580 14 H 3.338414 3.725983 4.019919 3.133882 4.019919 15 H 2.572219 2.552506 2.977792 3.725983 4.444279 16 H 2.417575 2.977792 2.192580 4.019919 3.372389 11 12 13 14 15 11 H 0.000000 12 H 2.552506 0.000000 13 H 2.977792 1.808500 0.000000 14 H 3.725983 2.425634 3.047698 0.000000 15 H 4.955729 4.247819 3.762319 2.425634 0.000000 16 H 4.444279 3.762319 2.562344 3.047698 1.808500 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 1.206317 1.069955 0.178555 2 6 0 0.000000 1.389747 -0.414012 3 6 0 -1.206317 1.069955 0.178555 4 6 0 -1.206317 -1.069955 0.178555 5 6 0 0.000000 -1.389747 -0.414012 6 6 0 1.206317 -1.069955 0.178555 7 1 0 2.123910 -1.276253 -0.340715 8 1 0 1.281172 -1.096290 1.249278 9 1 0 0.000000 -1.566941 -1.475708 10 1 0 -1.281172 -1.096290 1.249278 11 1 0 -2.123910 -1.276253 -0.340715 12 1 0 -2.123910 1.276253 -0.340715 13 1 0 -1.281172 1.096290 1.249278 14 1 0 0.000000 1.566941 -1.475708 15 1 0 2.123910 1.276253 -0.340715 16 1 0 1.281172 1.096290 1.249278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350148 3.7588064 2.3803139 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8335903223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: C:\G03W\Scratch\gxx.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 4495732. SCF Done: E(RHF) = -231.602800872 A.U. after 1 cycles Convg = 0.2085D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252566. 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. 16 vectors were produced by pass 6. 6 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 132 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (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) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16951 -11.16895 -11.16861 -11.16833 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03908 -0.94467 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72513 -0.66462 -0.62727 -0.61219 Alpha occ. eigenvalues -- -0.56365 -0.54046 -0.52298 -0.50427 -0.48521 Alpha occ. eigenvalues -- -0.47677 -0.31349 -0.29211 Alpha virt. eigenvalues -- 0.14561 0.17071 0.26429 0.28752 0.30586 Alpha virt. eigenvalues -- 0.31828 0.34073 0.35695 0.37642 0.38692 Alpha virt. eigenvalues -- 0.38924 0.42539 0.43034 0.48095 0.53550 Alpha virt. eigenvalues -- 0.59308 0.63294 0.84116 0.87166 0.96814 Alpha virt. eigenvalues -- 0.96913 0.98633 1.00492 1.01001 1.07031 Alpha virt. eigenvalues -- 1.08301 1.09470 1.12985 1.16180 1.18648 Alpha virt. eigenvalues -- 1.25692 1.25792 1.31737 1.32587 1.32654 Alpha virt. eigenvalues -- 1.36834 1.37312 1.37351 1.40809 1.41334 Alpha virt. eigenvalues -- 1.43896 1.46673 1.47412 1.61241 1.78612 Alpha virt. eigenvalues -- 1.84848 1.86664 1.97385 2.11092 2.63447 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342224 0.439230 -0.105901 -0.020016 -0.033007 0.081186 2 C 0.439230 5.281993 0.439230 -0.033007 -0.086065 -0.033007 3 C -0.105901 0.439230 5.342224 0.081186 -0.033007 -0.020016 4 C -0.020016 -0.033007 0.081186 5.342224 0.439230 -0.105901 5 C -0.033007 -0.086065 -0.033007 0.439230 5.281993 0.439230 6 C 0.081186 -0.033007 -0.020016 -0.105901 0.439230 5.342224 7 H -0.009494 0.000417 0.000120 0.003251 -0.044251 0.392424 8 H -0.016272 -0.000076 0.000333 0.000910 -0.054262 0.395215 9 H 0.000474 -0.000294 0.000474 -0.043441 0.407788 -0.043441 10 H 0.000333 -0.000076 -0.016272 0.395215 -0.054262 0.000910 11 H 0.000120 0.000417 -0.009494 0.392424 -0.044251 0.003251 12 H 0.003251 -0.044251 0.392424 -0.009494 0.000417 0.000120 13 H 0.000910 -0.054262 0.395215 -0.016272 -0.000076 0.000333 14 H -0.043441 0.407788 -0.043441 0.000474 -0.000294 0.000474 15 H 0.392424 -0.044251 0.003251 0.000120 0.000417 -0.009494 16 H 0.395215 -0.054262 0.000910 0.000333 -0.000076 -0.016272 7 8 9 10 11 12 1 C -0.009494 -0.016272 0.000474 0.000333 0.000120 0.003251 2 C 0.000417 -0.000076 -0.000294 -0.000076 0.000417 -0.044251 3 C 0.000120 0.000333 0.000474 -0.016272 -0.009494 0.392424 4 C 0.003251 0.000910 -0.043441 0.395215 0.392424 -0.009494 5 C -0.044251 -0.054262 0.407788 -0.054262 -0.044251 0.000417 6 C 0.392424 0.395215 -0.043441 0.000910 0.003251 0.000120 7 H 0.468514 -0.023484 -0.002373 -0.000029 -0.000059 -0.000001 8 H -0.023484 0.477196 0.002371 0.001739 -0.000029 -0.000004 9 H -0.002373 0.002371 0.469644 0.002371 -0.002373 -0.000007 10 H -0.000029 0.001739 0.002371 0.477196 -0.023484 0.000226 11 H -0.000059 -0.000029 -0.002373 -0.023484 0.468514 -0.000082 12 H -0.000001 -0.000004 -0.000007 0.000226 -0.000082 0.468514 13 H -0.000004 -0.000069 -0.000006 -0.001567 0.000226 -0.023484 14 H -0.000007 -0.000006 0.000042 -0.000006 -0.000007 -0.002373 15 H -0.000082 0.000226 -0.000007 -0.000004 -0.000001 -0.000059 16 H 0.000226 -0.001567 -0.000006 -0.000069 -0.000004 -0.000029 13 14 15 16 1 C 0.000910 -0.043441 0.392424 0.395215 2 C -0.054262 0.407788 -0.044251 -0.054262 3 C 0.395215 -0.043441 0.003251 0.000910 4 C -0.016272 0.000474 0.000120 0.000333 5 C -0.000076 -0.000294 0.000417 -0.000076 6 C 0.000333 0.000474 -0.009494 -0.016272 7 H -0.000004 -0.000007 -0.000082 0.000226 8 H -0.000069 -0.000006 0.000226 -0.001567 9 H -0.000006 0.000042 -0.000007 -0.000006 10 H -0.001567 -0.000006 -0.000004 -0.000069 11 H 0.000226 -0.000007 -0.000001 -0.000004 12 H -0.023484 -0.002373 -0.000059 -0.000029 13 H 0.477196 0.002371 -0.000029 0.001739 14 H 0.002371 0.469644 -0.002373 0.002371 15 H -0.000029 -0.002373 0.468514 -0.023484 16 H 0.001739 0.002371 -0.023484 0.477196 Mulliken atomic charges: 1 1 C -0.427238 2 C -0.219526 3 C -0.427238 4 C -0.427238 5 C -0.219526 6 C -0.427238 7 H 0.214831 8 H 0.217779 9 H 0.208783 10 H 0.217779 11 H 0.214831 12 H 0.214831 13 H 0.217779 14 H 0.208783 15 H 0.214831 16 H 0.217779 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005371 2 C -0.010743 3 C 0.005371 4 C 0.005371 5 C -0.010743 6 C 0.005371 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 0.064356 2 C -0.168895 3 C 0.064356 4 C 0.064356 5 C -0.168895 6 C 0.064356 7 H 0.004809 8 H 0.003800 9 H 0.022966 10 H 0.003800 11 H 0.004809 12 H 0.004809 13 H 0.003800 14 H 0.022966 15 H 0.004809 16 H 0.003800 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072964 2 C -0.145929 3 C 0.072964 4 C 0.072964 5 C -0.145929 6 C 0.072964 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): = 587.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1594 Tot= 0.1594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7210 YY= -44.8226 ZZ= -36.1382 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1729 YY= -5.9287 ZZ= 2.7558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4148 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2433 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8325 YYYY= -435.1674 ZZZZ= -89.1233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4826 XXZZ= -68.2184 YYZZ= -75.9815 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288335903223D+02 E-N=-9.960133462155D+02 KE= 2.312141164303D+02 Symmetry A1 KE= 7.439077977813D+01 Symmetry A2 KE= 3.974686762083D+01 Symmetry B1 KE= 4.104623550270D+01 Symmetry B2 KE= 7.603023352860D+01 Exact polarizability: 74.250 0.000 63.747 0.000 0.000 50.316 Approx polarizability: 74.160 0.000 59.557 0.000 0.000 47.581 Full mass-weighted force constant matrix: Low frequencies --- -840.7938 -10.4560 -6.9995 -0.0017 -0.0004 0.0029 Low frequencies --- 7.4711 154.8857 381.7710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1573608 6.2505313 0.3259370 Diagonal vibrational hyperpolarizability: 0.0000009 -0.0000952 -0.4769654 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 -- -840.7938 154.8856 381.7710 Red. masses -- 8.4143 2.2239 5.3799 Frc consts -- 3.5047 0.0314 0.4620 IR Inten -- 1.6278 0.0000 0.0610 Raman Activ -- 27.0507 0.1928 42.0431 Depolar (P) -- 0.7500 0.7500 0.1872 Depolar (U) -- 0.8571 0.8571 0.3153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.28 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.28 0.00 7 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 8 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.07 0.00 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.07 0.00 11 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 12 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 13 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.07 0.00 14 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 15 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 16 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.07 0.00 4 5 6 A2 B2 A1 Frequencies -- 395.2634 441.7950 459.1866 Red. masses -- 4.5463 2.1395 2.1529 Frc consts -- 0.4185 0.2460 0.2675 IR Inten -- 0.0000 12.3288 0.0033 Raman Activ -- 21.0841 18.1407 1.7560 Depolar (P) -- 0.7500 0.7500 0.1165 Depolar (U) -- 0.8571 0.8571 0.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 0.08 0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 -0.15 -0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 0.08 0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 0.08 -0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 -0.15 0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 0.08 -0.09 0.05 0.07 -0.05 7 1 -0.16 0.23 -0.04 0.00 0.04 -0.09 -0.02 -0.03 -0.14 8 1 -0.17 0.22 -0.04 0.06 0.24 -0.09 0.21 0.18 -0.06 9 1 -0.17 0.00 0.00 0.00 -0.54 0.07 0.00 -0.47 0.17 10 1 -0.17 -0.22 0.04 -0.06 0.24 -0.09 -0.21 0.18 -0.06 11 1 -0.16 -0.23 0.04 0.00 0.04 -0.09 0.02 -0.03 -0.14 12 1 0.16 -0.23 -0.04 0.00 0.04 0.09 0.02 0.03 -0.14 13 1 0.17 -0.22 -0.04 0.06 0.24 0.09 -0.21 -0.18 -0.06 14 1 0.17 0.00 0.00 0.00 -0.54 -0.07 0.00 0.47 0.17 15 1 0.16 0.23 0.04 0.00 0.04 0.09 -0.02 0.03 -0.14 16 1 0.17 0.22 0.04 -0.06 0.24 0.09 0.21 -0.18 -0.06 7 8 9 B2 A1 A1 Frequencies -- 459.4642 494.1156 858.7764 Red. masses -- 1.7166 1.8139 1.4395 Frc consts -- 0.2135 0.2609 0.6255 IR Inten -- 2.6997 0.0395 0.1207 Raman Activ -- 0.6876 8.2582 5.1802 Depolar (P) -- 0.7500 0.1978 0.7305 Depolar (U) -- 0.8571 0.3303 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 -0.08 -0.05 0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 0.10 -0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 0.08 -0.05 0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 0.08 0.05 0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 -0.10 -0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 -0.08 0.05 0.02 -0.03 0.00 0.01 7 1 0.04 -0.03 0.28 0.03 -0.01 0.25 -0.03 0.38 -0.13 8 1 -0.36 0.09 0.05 -0.32 0.12 0.04 0.08 -0.21 0.00 9 1 0.00 -0.13 -0.10 0.00 -0.32 -0.04 0.00 0.23 -0.07 10 1 0.36 0.09 0.05 0.32 0.12 0.04 -0.08 -0.21 0.00 11 1 -0.04 -0.03 0.28 -0.03 -0.01 0.25 0.03 0.38 -0.13 12 1 0.04 -0.03 -0.28 -0.03 0.01 0.25 0.03 -0.38 -0.13 13 1 -0.36 0.09 -0.05 0.32 -0.12 0.04 -0.08 0.21 0.00 14 1 0.00 -0.13 0.10 0.00 0.32 -0.04 0.00 -0.23 -0.07 15 1 -0.04 -0.03 -0.28 0.03 0.01 0.25 -0.03 -0.38 -0.13 16 1 0.36 0.09 -0.05 -0.32 -0.12 0.04 0.08 0.21 0.00 10 11 12 B1 B2 B1 Frequencies -- 864.4730 872.5672 886.7886 Red. masses -- 1.2633 1.4606 1.0863 Frc consts -- 0.5562 0.6552 0.5033 IR Inten -- 14.6237 71.7301 8.6977 Raman Activ -- 1.0290 6.2405 0.7365 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.03 -0.03 0.02 0.02 -0.01 -0.03 2 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 3 6 0.03 -0.04 -0.04 0.03 -0.03 0.02 0.02 0.01 0.03 4 6 0.03 0.04 -0.04 -0.03 -0.03 -0.02 0.02 -0.01 0.03 5 6 -0.06 0.00 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 6 6 0.03 -0.04 0.04 0.03 -0.03 -0.02 0.02 0.01 -0.03 7 1 -0.07 -0.27 -0.05 -0.01 -0.38 0.04 0.06 -0.38 0.19 8 1 0.13 -0.38 0.03 -0.02 0.12 -0.02 -0.17 0.16 -0.01 9 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 10 1 0.13 0.38 -0.03 0.02 0.12 -0.02 -0.17 -0.16 0.01 11 1 -0.07 0.27 0.05 0.01 -0.38 0.04 0.06 0.38 -0.19 12 1 -0.07 -0.27 0.05 -0.01 -0.38 -0.04 0.06 -0.38 -0.19 13 1 0.13 -0.38 -0.03 -0.02 0.12 0.02 -0.17 0.16 0.01 14 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 15 1 -0.07 0.27 -0.05 0.01 -0.38 -0.04 0.06 0.38 0.19 16 1 0.13 0.38 0.03 0.02 0.12 0.02 -0.17 -0.16 -0.01 13 14 15 A2 A2 A1 Frequencies -- 981.0764 1084.8784 1105.8898 Red. masses -- 1.2297 1.0417 1.8334 Frc consts -- 0.6974 0.7224 1.3211 IR Inten -- 0.0000 0.0000 2.6400 Raman Activ -- 0.7547 3.7376 7.2064 Depolar (P) -- 0.7500 0.7500 0.0476 Depolar (U) -- 0.8571 0.8571 0.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 0.01 0.01 -0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 0.01 -0.01 0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 -0.01 -0.01 -0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 -0.01 0.01 0.02 -0.11 -0.04 0.01 7 1 -0.11 0.27 -0.19 -0.15 -0.24 -0.14 -0.20 0.18 -0.23 8 1 0.20 -0.27 0.04 0.26 0.25 0.01 0.07 0.09 -0.01 9 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 0.27 -0.04 0.26 -0.25 -0.01 -0.07 0.09 -0.01 11 1 -0.11 -0.27 0.19 -0.15 0.24 0.14 0.20 0.18 -0.23 12 1 0.11 -0.27 -0.19 0.15 0.24 -0.14 0.20 -0.18 -0.23 13 1 -0.20 0.27 0.04 -0.26 -0.25 0.01 -0.07 -0.09 -0.01 14 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 0.11 15 1 0.11 0.27 0.19 0.15 -0.24 0.14 -0.20 -0.18 -0.23 16 1 -0.20 -0.27 -0.04 -0.26 0.25 -0.01 0.07 -0.09 -0.01 16 17 18 B1 B2 A1 Frequencies -- 1118.7611 1131.0482 1160.8644 Red. masses -- 1.0766 1.9097 1.2482 Frc consts -- 0.7939 1.4394 0.9910 IR Inten -- 0.1957 26.9171 0.1586 Raman Activ -- 0.0001 0.1200 18.7881 Depolar (P) -- 0.7500 0.7500 0.3237 Depolar (U) -- 0.8571 0.8571 0.4891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 0.06 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 -0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 -0.06 0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 -0.06 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 0.03 -0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 0.06 -0.03 0.00 7 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.26 0.20 0.36 0.10 8 1 0.26 0.25 0.01 0.08 -0.18 -0.01 -0.03 0.25 0.01 9 1 0.26 0.00 0.00 0.00 -0.18 0.08 0.00 -0.11 0.00 10 1 0.26 -0.25 -0.01 -0.08 -0.18 -0.01 0.03 0.25 0.01 11 1 -0.17 0.19 0.15 0.32 -0.05 -0.26 -0.20 0.36 0.10 12 1 -0.17 -0.19 0.15 -0.32 -0.05 0.26 -0.20 -0.36 0.10 13 1 0.26 0.25 -0.01 0.08 -0.18 0.01 0.03 -0.25 0.01 14 1 0.26 0.00 0.00 0.00 -0.18 -0.08 0.00 0.11 0.00 15 1 -0.17 0.19 -0.15 0.32 -0.05 0.26 0.20 -0.36 0.10 16 1 0.26 -0.25 0.01 -0.08 -0.18 0.01 -0.03 -0.25 0.01 19 20 21 B2 A1 A2 Frequencies -- 1163.1931 1187.1230 1197.7152 Red. masses -- 1.2187 1.2262 1.2374 Frc consts -- 0.9715 1.0181 1.0459 IR Inten -- 31.6392 0.0005 0.0000 Raman Activ -- 3.0507 5.7856 7.0941 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2619 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.05 0.02 -0.02 0.01 -0.07 0.00 2 6 0.00 0.06 0.04 0.00 0.03 0.05 0.01 0.00 0.00 3 6 0.02 -0.03 -0.03 0.05 0.02 -0.02 0.01 0.07 0.00 4 6 -0.02 -0.03 0.03 0.05 -0.02 -0.02 -0.01 0.07 0.00 5 6 0.00 0.06 -0.04 0.00 -0.03 0.05 -0.01 0.00 0.00 6 6 0.02 -0.03 0.03 -0.05 -0.02 -0.02 -0.01 -0.07 0.00 7 1 0.07 0.35 -0.02 -0.06 -0.04 -0.02 0.05 0.33 -0.04 8 1 0.02 -0.09 0.03 -0.02 0.37 -0.03 0.02 0.36 0.00 9 1 0.00 -0.46 0.05 0.00 0.45 -0.03 -0.02 0.00 0.00 10 1 -0.02 -0.09 0.03 0.02 0.37 -0.03 0.02 -0.36 0.00 11 1 -0.07 0.35 -0.02 0.06 -0.04 -0.02 0.05 -0.33 0.04 12 1 0.07 0.35 0.02 0.06 0.04 -0.02 -0.05 -0.33 -0.04 13 1 0.02 -0.09 -0.03 0.02 -0.37 -0.03 -0.02 -0.36 0.00 14 1 0.00 -0.46 -0.05 0.00 -0.45 -0.03 0.02 0.00 0.00 15 1 -0.07 0.35 0.02 -0.06 0.04 -0.02 -0.05 0.33 0.04 16 1 -0.02 -0.09 -0.03 -0.02 -0.37 -0.03 -0.02 0.36 0.00 22 23 24 B2 B1 B2 Frequencies -- 1217.1306 1396.0840 1402.7931 Red. masses -- 1.2748 1.4493 2.0895 Frc consts -- 1.1126 1.6642 2.4226 IR Inten -- 19.8331 3.5367 2.1027 Raman Activ -- 3.1164 7.0389 2.6094 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 -0.01 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.01 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 0.05 -0.14 0.10 -0.08 -0.11 -0.06 0.07 0.15 0.04 8 1 -0.06 -0.45 0.01 -0.19 -0.23 -0.05 -0.41 -0.06 -0.07 9 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 0.06 -0.45 0.01 -0.19 0.23 0.05 0.41 -0.06 -0.07 11 1 -0.05 -0.14 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 12 1 0.05 -0.14 -0.10 -0.08 -0.11 0.06 0.07 0.15 -0.04 13 1 -0.06 -0.45 -0.01 -0.19 -0.23 0.05 -0.41 -0.06 0.07 14 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 15 1 -0.05 -0.14 -0.10 -0.08 0.11 -0.06 -0.07 0.15 -0.04 16 1 0.06 -0.45 -0.01 -0.19 0.23 -0.05 0.41 -0.06 0.07 25 26 27 A1 A2 B1 Frequencies -- 1417.2037 1423.3296 1583.1639 Red. masses -- 1.8758 1.3467 1.3360 Frc consts -- 2.2198 1.6075 1.9729 IR Inten -- 0.1093 0.0000 10.4154 Raman Activ -- 9.9764 8.8703 0.0153 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.04 -0.02 0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 0.04 0.02 -0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 -0.04 0.02 0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 -0.04 -0.02 -0.06 -0.01 0.02 0.03 7 1 0.08 0.10 0.06 -0.05 0.01 -0.06 -0.19 -0.08 -0.24 8 1 -0.39 -0.20 -0.06 -0.19 -0.02 -0.05 -0.15 0.01 0.03 9 1 0.00 0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 10 1 0.39 -0.20 -0.06 -0.19 0.02 0.05 -0.15 -0.01 -0.03 11 1 -0.08 0.10 0.06 -0.05 -0.01 0.06 -0.19 0.08 0.24 12 1 -0.08 -0.10 0.06 0.05 -0.01 -0.06 -0.19 -0.08 0.24 13 1 0.39 0.20 -0.06 0.19 0.02 -0.05 -0.15 0.01 -0.03 14 1 0.00 -0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 15 1 0.08 -0.10 0.06 0.05 0.01 0.06 -0.19 0.08 -0.24 16 1 -0.39 0.20 -0.06 0.19 -0.02 0.05 -0.15 -0.01 0.03 28 29 30 A2 B2 B1 Frequencies -- 1599.8824 1671.3720 1686.6722 Red. masses -- 1.1981 1.2695 1.5059 Frc consts -- 1.8068 2.0894 2.5240 IR Inten -- 0.0000 0.5849 0.0553 Raman Activ -- 9.3081 3.5476 23.3495 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 8 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 11 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 12 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 13 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 14 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 15 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 16 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 31 32 33 A1 A2 B2 Frequencies -- 1687.0609 1747.1145 3301.5912 Red. masses -- 1.2404 2.8557 1.0730 Frc consts -- 2.0801 5.1359 6.8909 IR Inten -- 8.5054 0.0000 0.8667 Raman Activ -- 10.5854 22.2059 19.5970 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 0.12 -0.02 0.03 0.02 0.00 0.00 2 6 0.00 0.02 -0.03 -0.22 0.00 0.00 0.00 -0.01 0.05 3 6 -0.06 -0.01 0.04 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 -0.06 0.01 0.04 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 0.00 -0.02 -0.03 0.22 0.00 0.00 0.00 -0.01 -0.05 6 6 0.06 0.01 0.04 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 8 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 0.01 0.00 0.16 9 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 0.10 0.56 10 1 0.32 0.07 0.06 0.30 0.01 0.08 -0.01 0.00 0.16 11 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 12 1 0.16 0.01 -0.33 0.00 0.01 0.20 0.22 -0.05 0.13 13 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 0.01 0.00 -0.16 14 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 0.10 -0.56 15 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 16 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.16 34 35 36 A2 A1 B2 Frequencies -- 3304.6760 3306.8048 3311.0996 Red. masses -- 1.0584 1.0810 1.0731 Frc consts -- 6.8099 6.9643 6.9315 IR Inten -- 0.0000 26.5422 31.1609 Raman Activ -- 30.2293 77.6338 2.2841 Depolar (P) -- 0.7500 0.7244 0.7500 Depolar (U) -- 0.8571 0.8402 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.03 3 6 -0.03 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.03 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.03 6 6 0.03 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.28 0.06 0.17 0.16 -0.03 -0.10 0.20 -0.04 -0.12 8 1 -0.02 0.00 -0.37 0.00 0.00 0.06 0.02 0.00 0.34 9 1 0.00 0.00 0.00 0.00 0.11 0.63 0.00 -0.07 -0.38 10 1 -0.02 0.00 0.37 0.00 0.00 0.06 -0.02 0.00 0.34 11 1 -0.28 -0.06 -0.17 -0.16 -0.03 -0.10 -0.20 -0.04 -0.12 12 1 0.28 -0.06 0.17 -0.16 0.03 -0.10 0.20 -0.04 0.12 13 1 0.02 0.00 -0.37 0.00 0.00 0.06 0.02 0.00 -0.34 14 1 0.00 0.00 0.00 0.00 -0.11 0.63 0.00 -0.07 0.38 15 1 0.28 0.06 -0.17 0.16 0.03 -0.10 -0.20 -0.04 0.12 16 1 0.02 0.00 0.37 0.00 0.00 0.06 -0.02 0.00 -0.34 37 38 39 B1 A1 A2 Frequencies -- 3318.4268 3325.8531 3379.9261 Red. masses -- 1.0557 1.0653 1.1157 Frc consts -- 6.8496 6.9428 7.5095 IR Inten -- 33.3945 0.2903 0.0000 Raman Activ -- 1.2560 368.3148 20.3246 Depolar (P) -- 0.7500 0.0760 0.7500 Depolar (U) -- 0.8571 0.1412 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 -0.03 0.01 0.01 0.03 0.00 -0.02 -0.02 0.01 -0.04 4 6 -0.03 -0.01 0.01 0.03 0.00 -0.02 0.02 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 6 6 -0.03 0.01 -0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 7 1 0.31 -0.07 -0.18 0.27 -0.06 -0.16 -0.32 0.07 0.18 8 1 0.02 0.00 0.34 0.02 0.00 0.34 0.03 0.00 0.33 9 1 0.00 0.00 0.00 0.00 -0.04 -0.24 0.00 0.00 0.00 10 1 0.02 0.00 -0.34 -0.02 0.00 0.34 0.03 0.00 -0.33 11 1 0.31 0.07 0.18 -0.27 -0.06 -0.16 -0.32 -0.07 -0.18 12 1 0.31 -0.07 0.18 -0.27 0.06 -0.16 0.32 -0.07 0.18 13 1 0.02 0.00 -0.34 -0.02 0.00 0.34 -0.03 0.00 0.33 14 1 0.00 0.00 0.00 0.00 0.04 -0.24 0.00 0.00 0.00 15 1 0.31 0.07 -0.18 0.27 0.06 -0.16 0.32 0.07 -0.18 16 1 0.02 0.00 0.34 0.02 0.00 0.34 -0.03 0.00 -0.33 40 41 42 B2 B1 A1 Frequencies -- 3384.0855 3397.7991 3404.7744 Red. masses -- 1.1151 1.1139 1.1135 Frc consts -- 7.5242 7.5771 7.6056 IR Inten -- 0.9991 10.3563 41.4916 Raman Activ -- 36.9483 91.1922 91.2079 Depolar (P) -- 0.7500 0.7500 0.6663 Depolar (U) -- 0.8571 0.8571 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 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 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 0.04 4 6 -0.02 0.00 -0.04 -0.02 0.00 -0.04 0.02 0.00 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 0.00 -0.04 -0.02 0.00 0.04 -0.02 0.00 0.04 7 1 -0.31 0.06 0.17 0.29 -0.06 -0.16 0.28 -0.06 -0.16 8 1 0.03 0.00 0.32 -0.03 0.00 -0.36 -0.03 0.00 -0.36 9 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.12 10 1 -0.03 0.00 0.32 -0.03 0.00 0.36 0.03 0.00 -0.36 11 1 0.31 0.06 0.17 0.29 0.06 0.16 -0.28 -0.06 -0.16 12 1 -0.31 0.06 -0.17 0.29 -0.06 0.16 -0.28 0.06 -0.16 13 1 0.03 0.00 -0.32 -0.03 0.00 0.36 0.03 0.00 -0.36 14 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.12 15 1 0.31 0.06 -0.17 0.29 0.06 -0.16 0.28 0.06 -0.16 16 1 -0.03 0.00 -0.32 -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 -- 397.95707 480.13678 758.19463 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) 0.21765 0.18039 0.11424 Rotational constants (GHZ): 4.53501 3.75881 2.38031 1 imaginary frequencies ignored. Zero-point vibrational energy 398754.1 (Joules/Mol) 95.30452 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.85 549.28 568.70 635.64 660.67 (Kelvin) 661.07 710.92 1235.59 1243.78 1255.43 1275.89 1411.55 1560.90 1591.13 1609.65 1627.32 1670.22 1673.57 1708.00 1723.24 1751.18 2008.65 2018.30 2039.04 2047.85 2277.82 2301.87 2404.73 2426.74 2427.30 2513.70 4750.25 4754.69 4757.75 4763.93 4774.47 4785.16 4862.95 4868.94 4888.67 4898.71 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157508 Thermal correction to Enthalpy= 0.158452 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450923 Sum of electronic and thermal Energies= -231.445293 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.565 73.175 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.060 15.603 8.949 Vibration 1 0.620 1.897 2.611 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.817 1.340 0.768 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128595D-56 -56.890777 -130.995854 Total V=0 0.928622D+13 12.967839 29.859552 Vib (Bot) 0.645831D-69 -69.189881 -159.315589 Vib (Bot) 1 0.130728D+01 0.116368 0.267948 Vib (Bot) 2 0.473010D+00 -0.325130 -0.748639 Vib (Bot) 3 0.452488D+00 -0.344393 -0.792993 Vib (Bot) 4 0.390733D+00 -0.408120 -0.939731 Vib (Bot) 5 0.370661D+00 -0.431023 -0.992468 Vib (Bot) 6 0.370352D+00 -0.431385 -0.993302 Vib (Bot) 7 0.334354D+00 -0.475794 -1.095555 Vib (V=0) 0.466374D+01 0.668734 1.539817 Vib (V=0) 1 0.189964D+01 0.278670 0.641662 Vib (V=0) 2 0.118829D+01 0.074921 0.172512 Vib (V=0) 3 0.117435D+01 0.069797 0.160713 Vib (V=0) 4 0.113456D+01 0.054829 0.126249 Vib (V=0) 5 0.112241D+01 0.050150 0.115475 Vib (V=0) 6 0.112222D+01 0.050079 0.115311 Vib (V=0) 7 0.110149D+01 0.041981 0.096666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681251D+05 4.833307 11.129101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526378 -0.000099382 -0.000533130 2 6 0.000129084 -0.000027953 0.000164766 3 6 -0.000392724 0.000304738 -0.000569281 4 6 -0.000493663 0.000348439 -0.000453944 5 6 0.000166855 -0.000044305 0.000121608 6 6 -0.000627317 -0.000055681 -0.000417793 7 1 0.000229155 0.000156093 0.000054978 8 1 0.000299246 -0.000080677 0.000296780 9 1 0.000029907 -0.000009172 0.000008035 10 1 0.000304133 -0.000065899 0.000295458 11 1 0.000094800 -0.000250147 0.000091318 12 1 0.000015576 -0.000215847 0.000181843 13 1 0.000308095 -0.000067614 0.000290931 14 1 0.000010095 -0.000000595 0.000030674 15 1 0.000149931 0.000190393 0.000145503 16 1 0.000303207 -0.000082392 0.000292253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627317 RMS 0.000267400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428475 RMS 0.000112013 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 --- -0.07806 0.00295 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03081 0.03118 0.03764 0.03996 Eigenvalues --- 0.04920 0.04999 0.05484 0.05883 0.06444 Eigenvalues --- 0.06455 0.06622 0.06644 0.06913 0.07537 Eigenvalues --- 0.08523 0.08738 0.10151 0.13077 0.13194 Eigenvalues --- 0.14241 0.16302 0.22105 0.38550 0.38611 Eigenvalues --- 0.38962 0.39161 0.39354 0.39618 0.39741 Eigenvalues --- 0.39768 0.39839 0.40272 0.40294 0.48007 Eigenvalues --- 0.48482 0.577591000.000001000.000001000.00000 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 0.15004 0.00161 0.00366 -0.15004 0.00000 R6 R7 R8 R9 R10 1 0.55519 -0.00161 -0.00366 -0.15004 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.15004 0.00000 0.00161 0.00366 R16 A1 A2 A3 A4 1 -0.55519 -0.04021 -0.04820 -0.01237 0.00000 A5 A6 A7 A8 A9 1 -0.01821 0.01821 -0.09562 0.04021 0.04820 A10 A11 A12 A13 A14 1 -0.00083 -0.10165 0.01237 -0.09562 -0.10165 A15 A16 A17 A18 A19 1 -0.00083 0.04820 0.04021 0.01237 0.00000 A20 A21 A22 A23 A24 1 0.01821 -0.01821 -0.04021 -0.04820 -0.01237 A25 A26 A27 A28 A29 1 0.09562 0.00083 0.10165 0.09562 0.00083 A30 D1 D2 D3 D4 1 0.10165 0.09731 0.09360 -0.11375 -0.11746 D5 D6 D7 D8 D9 1 0.04828 0.09731 -0.11375 0.04458 0.09360 D10 D11 D12 D13 D14 1 -0.11746 0.00000 0.00484 -0.00579 0.00579 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00484 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04828 -0.04458 0.11375 0.11746 -0.09731 D25 D26 D27 D28 D29 1 -0.09360 -0.09731 0.11375 -0.09360 0.11746 D30 D31 D32 D33 D34 1 0.04828 0.04458 0.00000 -0.00579 0.00484 D35 D36 D37 D38 D39 1 0.00579 0.00000 0.01063 -0.00484 -0.01063 D40 D41 D42 1 0.00000 -0.04828 -0.04458 Angle between quadratic step and forces= 34.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022587 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00005 0.00000 -0.00015 -0.00015 2.61055 R2 2.03018 -0.00028 0.00000 -0.00074 -0.00074 2.02944 R3 2.02892 0.00043 0.00000 0.00111 0.00111 2.03003 R4 2.61070 -0.00005 0.00000 -0.00015 -0.00015 2.61055 R5 2.03407 -0.00003 0.00000 -0.00002 -0.00002 2.03404 R6 4.04384 0.00000 0.00000 0.00014 0.00014 4.04398 R7 2.03018 -0.00028 0.00000 -0.00074 -0.00074 2.02944 R8 2.02892 0.00043 0.00000 0.00111 0.00111 2.03003 R9 2.61070 -0.00005 0.00000 -0.00015 -0.00015 2.61055 R10 2.02892 0.00043 0.00000 0.00111 0.00111 2.03003 R11 2.03018 -0.00028 0.00000 -0.00074 -0.00074 2.02944 R12 2.61070 -0.00005 0.00000 -0.00015 -0.00015 2.61055 R13 2.03407 -0.00003 0.00000 -0.00002 -0.00002 2.03404 R14 2.03018 -0.00028 0.00000 -0.00074 -0.00074 2.02944 R15 2.02892 0.00043 0.00000 0.00111 0.00111 2.03003 R16 4.04384 0.00000 0.00000 0.00014 0.00014 4.04398 A1 2.08751 0.00004 0.00000 0.00059 0.00059 2.08810 A2 2.07482 -0.00003 0.00000 -0.00043 -0.00043 2.07439 A3 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A4 2.12338 0.00009 0.00000 0.00041 0.00041 2.12379 A5 2.05012 -0.00004 0.00000 -0.00022 -0.00022 2.04989 A6 2.05012 -0.00004 0.00000 -0.00022 -0.00022 2.04989 A7 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80442 A8 2.08751 0.00004 0.00000 0.00059 0.00059 2.08810 A9 2.07482 -0.00003 0.00000 -0.00043 -0.00043 2.07439 A10 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A11 1.59533 -0.00001 0.00000 -0.00020 -0.00020 1.59512 A12 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A13 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80442 A14 1.59533 -0.00001 0.00000 -0.00020 -0.00020 1.59512 A15 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A16 2.07482 -0.00003 0.00000 -0.00043 -0.00043 2.07439 A17 2.08751 0.00004 0.00000 0.00059 0.00059 2.08810 A18 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A19 2.12338 0.00009 0.00000 0.00041 0.00041 2.12379 A20 2.05012 -0.00004 0.00000 -0.00022 -0.00022 2.04989 A21 2.05012 -0.00004 0.00000 -0.00022 -0.00022 2.04989 A22 2.08751 0.00004 0.00000 0.00059 0.00059 2.08810 A23 2.07482 -0.00003 0.00000 -0.00043 -0.00043 2.07439 A24 2.00178 -0.00001 0.00000 -0.00013 -0.00013 2.00165 A25 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80442 A26 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A27 1.59533 -0.00001 0.00000 -0.00020 -0.00020 1.59512 A28 1.80439 -0.00001 0.00000 0.00002 0.00002 1.80442 A29 1.76402 0.00000 0.00000 0.00004 0.00004 1.76406 A30 1.59533 -0.00001 0.00000 -0.00020 -0.00020 1.59512 D1 3.07188 -0.00001 0.00000 0.00007 0.00007 3.07194 D2 0.30356 0.00000 0.00000 0.00023 0.00023 0.30379 D3 -0.60108 0.00000 0.00000 0.00009 0.00009 -0.60100 D4 2.91379 0.00001 0.00000 0.00025 0.00025 2.91404 D5 -1.13043 0.00002 0.00000 0.00028 0.00028 -1.13015 D6 -3.07188 0.00001 0.00000 -0.00007 -0.00007 -3.07194 D7 0.60108 0.00000 0.00000 -0.00009 -0.00009 0.60100 D8 1.63789 0.00001 0.00000 0.00012 0.00012 1.63801 D9 -0.30356 0.00000 0.00000 -0.00023 -0.00023 -0.30379 D10 -2.91379 -0.00001 0.00000 -0.00025 -0.00025 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09719 -0.00003 0.00000 -0.00050 -0.00050 2.09669 D13 -2.17002 -0.00004 0.00000 -0.00068 -0.00068 -2.17070 D14 2.17002 0.00004 0.00000 0.00068 0.00068 2.17070 D15 -2.01597 0.00001 0.00000 0.00017 0.00017 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09719 0.00003 0.00000 0.00050 0.00050 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01597 -0.00001 0.00000 -0.00017 -0.00017 2.01580 D20 1.13043 -0.00002 0.00000 -0.00028 -0.00028 1.13015 D21 -1.63789 -0.00001 0.00000 -0.00012 -0.00012 -1.63801 D22 -0.60108 0.00000 0.00000 0.00009 0.00009 -0.60100 D23 2.91379 0.00001 0.00000 0.00025 0.00025 2.91404 D24 3.07188 -0.00001 0.00000 0.00007 0.00007 3.07194 D25 0.30356 0.00000 0.00000 0.00023 0.00023 0.30379 D26 -3.07188 0.00001 0.00000 -0.00007 -0.00007 -3.07194 D27 0.60108 0.00000 0.00000 -0.00009 -0.00009 0.60100 D28 -0.30356 0.00000 0.00000 -0.00023 -0.00023 -0.30379 D29 -2.91379 -0.00001 0.00000 -0.00025 -0.00025 -2.91404 D30 1.13043 -0.00002 0.00000 -0.00028 -0.00028 1.13015 D31 -1.63789 -0.00001 0.00000 -0.00012 -0.00012 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17002 0.00004 0.00000 0.00068 0.00068 2.17070 D34 -2.09719 0.00003 0.00000 0.00050 0.00050 -2.09669 D35 -2.17002 -0.00004 0.00000 -0.00068 -0.00068 -2.17070 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 2.01597 -0.00001 0.00000 -0.00017 -0.00017 2.01580 D38 2.09719 -0.00003 0.00000 -0.00050 -0.00050 2.09669 D39 -2.01597 0.00001 0.00000 0.00017 0.00017 -2.01580 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -1.13043 0.00002 0.00000 0.00028 0.00028 -1.13015 D42 1.63789 0.00001 0.00000 0.00012 0.00012 1.63801 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.617130D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0743 -DE/DX = -0.0003 ! ! R3 R(1,16) 1.0737 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,14) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0743 -DE/DX = -0.0003 ! ! R8 R(3,13) 1.0737 -DE/DX = 0.0004 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0737 -DE/DX = 0.0004 ! ! R11 R(4,11) 1.0743 -DE/DX = -0.0003 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0743 -DE/DX = -0.0003 ! ! R15 R(6,8) 1.0737 -DE/DX = 0.0004 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,15) 119.6054 -DE/DX = 0.0 ! ! A2 A(2,1,16) 118.8783 -DE/DX = 0.0 ! ! A3 A(15,1,16) 114.6935 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6605 -DE/DX = 0.0001 ! ! A5 A(1,2,14) 117.4631 -DE/DX = 0.0 ! ! A6 A(3,2,14) 117.4631 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3841 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.6054 -DE/DX = 0.0 ! ! A9 A(2,3,13) 118.8783 -DE/DX = 0.0 ! ! A10 A(4,3,12) 101.071 -DE/DX = 0.0 ! ! A11 A(4,3,13) 91.4055 -DE/DX = 0.0 ! ! A12 A(12,3,13) 114.6935 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3841 -DE/DX = 0.0 ! ! A14 A(3,4,10) 91.4055 -DE/DX = 0.0 ! ! A15 A(3,4,11) 101.071 -DE/DX = 0.0 ! ! A16 A(5,4,10) 118.8783 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.6054 -DE/DX = 0.0 ! ! A18 A(10,4,11) 114.6935 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6605 -DE/DX = 0.0001 ! ! A20 A(4,5,9) 117.4631 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4631 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.6054 -DE/DX = 0.0 ! ! A23 A(5,6,8) 118.8783 -DE/DX = 0.0 ! ! A24 A(7,6,8) 114.6935 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3841 -DE/DX = 0.0 ! ! A26 A(6,1,15) 101.071 -DE/DX = 0.0 ! ! A27 A(6,1,16) 91.4055 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3841 -DE/DX = 0.0 ! ! A29 A(1,6,7) 101.071 -DE/DX = 0.0 ! ! A30 A(1,6,8) 91.4055 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 176.0056 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 17.3929 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -34.4396 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 166.9477 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7688 -DE/DX = 0.0 ! ! D6 D(1,2,3,12) -176.0056 -DE/DX = 0.0 ! ! D7 D(1,2,3,13) 34.4396 -DE/DX = 0.0 ! ! D8 D(14,2,3,4) 93.8439 -DE/DX = 0.0 ! ! D9 D(14,2,3,12) -17.3929 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -166.9477 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 120.1603 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -124.3331 -DE/DX = 0.0 ! ! D14 D(12,3,4,5) 124.3331 -DE/DX = 0.0 ! ! D15 D(12,3,4,10) -115.5066 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -120.1603 -DE/DX = 0.0 ! ! D18 D(13,3,4,10) 0.0 -DE/DX = 0.0 ! ! D19 D(13,3,4,11) 115.5066 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7688 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8439 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -34.4396 -DE/DX = 0.0 ! ! D23 D(10,4,5,9) 166.9477 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 176.0056 -DE/DX = 0.0 ! ! D25 D(11,4,5,9) 17.3929 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) -176.0056 -DE/DX = 0.0 ! ! D27 D(4,5,6,8) 34.4396 -DE/DX = 0.0 ! ! D28 D(9,5,6,7) -17.3929 -DE/DX = 0.0 ! ! D29 D(9,5,6,8) -166.9477 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7688 -DE/DX = 0.0 ! ! D31 D(6,1,2,14) -93.8439 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,7) 124.3331 -DE/DX = 0.0 ! ! D34 D(2,1,6,8) -120.1603 -DE/DX = 0.0 ! ! D35 D(15,1,6,5) -124.3331 -DE/DX = 0.0 ! ! D36 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D37 D(15,1,6,8) 115.5066 -DE/DX = 0.0 ! ! D38 D(16,1,6,5) 120.1603 -DE/DX = 0.0 ! ! D39 D(16,1,6,7) -115.5066 -DE/DX = 0.0 ! ! D40 D(16,1,6,8) 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7688 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|01-Nov-2012|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,0.4265970287,-1.4654338586,-0.5499124207|C,0.5871323054,-0.309515 9153,-1.2892932487|C,1.1814483042,0.8169578021,-0.7540855013|C,-0.1738 310643,1.4037176098,0.7945091077|C,-1.1732172863,0.4526165364,0.722150 2594|C,-0.9286823398,-0.8786740509,0.9986821883|H,-1.713974226,-1.6004 248025,0.8699611552|H,-0.2109116207,-1.1273116113,1.757450612|H,-2.036 9209721,0.6846871243,0.1231885653|H,0.5907802398,1.2967086909,1.540608 0337|H,-0.3849401899,2.4180836101,0.5104824312|H,1.2316504088,1.718190 724,-1.336696493|H,1.9794172256,0.6955069095,-0.0461022785|H,-0.052124 2909,-0.1746183044,-2.1447168655|H,-0.0973836274,-2.3003176887,-0.9772 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 01 14:31:26 2012.