Entering Link 1 = C:\G09W\l1.exe PID= 1516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Boat\lkr_boa t_ts1_opt2.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,11=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ------------------- Boat Optimisation 2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.30079 -2.00264 -1.85864 C -0.36848 -1.09093 -1.57965 C -0.52626 0.04267 -0.60361 C 0.59252 -0.31367 0.40541 C 1.12781 -1.56751 -0.23015 C 1.12878 -2.77648 0.33257 H -1.12427 -2.80463 -2.5706 H 0.60144 -1.15685 -2.07673 H 1.531 -1.45292 -1.23836 H 0.73612 -2.9405 1.33445 H 1.52478 -3.64838 -0.18144 H -2.28167 -1.97931 -1.38727 H -0.35564 1.02818 -1.06083 H -1.52226 0.07761 -0.14286 H 0.21441 -0.47554 1.42342 H 1.34349 0.48699 0.4716 ----------------- Boat optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.08564 -0.16784 1.10812 C 0.92787 0.96576 2.08416 C 1.86018 1.87747 2.36315 C -0.56939 2.65131 0.17194 C -0.56842 1.44234 0.73466 C -0.03313 0.18851 0.0991 H 0.91503 -1.15334 1.56534 H -0.04205 1.03168 2.58124 H -0.97161 1.32776 1.74287 H 0.34498 0.35037 -0.91892 H -0.7841 -0.61215 0.03291 H 2.08165 -0.20277 0.64736 H 1.68366 2.67946 3.0751 H 2.84106 1.85414 1.89177 H -0.17673 2.81534 -0.82994 H -0.96539 3.52321 0.68595 Iteration 1 RMS(Cart)= 0.09336649 RMS(Int)= 0.24251113 Iteration 2 RMS(Cart)= 0.05380057 RMS(Int)= 0.17970085 Iteration 3 RMS(Cart)= 0.05562974 RMS(Int)= 0.12664214 Iteration 4 RMS(Cart)= 0.06142505 RMS(Int)= 0.08204390 Iteration 5 RMS(Cart)= 0.05324940 RMS(Int)= 0.04467196 Iteration 6 RMS(Cart)= 0.04580828 RMS(Int)= 0.01928496 Iteration 7 RMS(Cart)= 0.00973832 RMS(Int)= 0.01787387 Iteration 8 RMS(Cart)= 0.00007198 RMS(Int)= 0.01787377 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8686 121.8701 112.9111 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3394 121.6516 113.0433 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.24 125.2868 125.2868 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7103 100.0 61.0381 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8686 112.9111 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3394 113.0433 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7808 111.4154 98.0318 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0407 112.915 111.9557 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7103 100.0 61.0381 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0407 112.915 111.9557 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7808 111.4154 98.0318 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3394 113.0433 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8686 112.9111 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0755 106.6601 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.24 125.2868 125.2868 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3779 115.7271 118.9815 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3779 118.9815 115.7271 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3394 121.6516 113.0433 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8686 121.8701 112.9111 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0755 116.4778 106.6601 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7103 61.0381 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7808 98.0318 111.4154 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0407 111.9557 112.915 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7103 61.0381 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0407 111.9557 112.915 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7808 98.0318 111.4154 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 151.0193 -179.5641 122.9799 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -29.7603 -0.3842 -57.8164 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 1.7259 0.7138 1.7807 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.0536 179.8937 -179.0156 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 108.4109 118.5279 98.5415 estimate D2E/DX2 ! ! D6 D(1,2,3,13) -151.0193 -122.9799 179.5641 estimate D2E/DX2 ! ! D7 D(1,2,3,14) -1.7259 -1.7807 -0.7138 estimate D2E/DX2 ! ! D8 D(8,2,3,4) -70.8096 -60.6758 -80.6384 estimate D2E/DX2 ! ! D9 D(8,2,3,13) 29.7603 57.8164 0.3842 estimate D2E/DX2 ! ! D10 D(8,2,3,14) 179.0536 179.0156 -179.8937 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) -117.9964 -120.4015 -115.0589 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 119.6816 119.5895 122.0966 estimate D2E/DX2 ! ! D14 D(13,3,4,5) -119.6816 -119.5895 -122.0966 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 122.3219 120.0089 122.8445 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 117.9964 120.4015 115.0589 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) -122.3219 -120.0089 -122.8445 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -108.4109 -118.5279 -98.5415 estimate D2E/DX2 ! ! D21 D(3,4,5,9) 70.8096 60.6758 80.6384 estimate D2E/DX2 ! ! D22 D(15,4,5,6) 1.7259 1.7807 0.7138 estimate D2E/DX2 ! ! D23 D(15,4,5,9) -179.0536 -179.0156 179.8937 estimate D2E/DX2 ! ! D24 D(16,4,5,6) 151.0193 122.9799 -179.5641 estimate D2E/DX2 ! ! D25 D(16,4,5,9) -29.7603 -57.8164 -0.3842 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -1.7259 -0.7138 -1.7807 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -151.0193 179.5641 -122.9799 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.0536 -179.8937 179.0156 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 29.7603 0.3842 57.8164 estimate D2E/DX2 ! ! D30 D(6,1,2,3) -108.4109 -98.5415 -118.5279 estimate D2E/DX2 ! ! D31 D(6,1,2,8) 70.8096 80.6384 60.6758 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) 117.9964 115.0589 120.4015 estimate D2E/DX2 ! ! D34 D(2,1,6,11) -119.6816 -122.0966 -119.5895 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 119.6816 122.0966 119.5895 estimate D2E/DX2 ! ! D36 D(7,1,6,10) -122.3219 -122.8445 -120.0089 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) -117.9964 -115.0589 -120.4015 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) 122.3219 122.8445 120.0089 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 108.4109 98.5415 118.5279 estimate D2E/DX2 ! ! D42 D(9,5,6,1) -70.8096 -80.6384 -60.6758 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 -1.037098 -2.241240 -1.539532 2 6 0 -0.341452 -1.004738 -1.522753 3 6 0 -0.814569 0.192760 -0.926681 4 6 0 0.959606 -0.372332 0.673431 5 6 0 1.101690 -1.464393 -0.221197 6 6 0 0.737077 -2.806332 0.060580 7 1 0 -0.890883 -2.956106 -2.353691 8 1 0 0.642085 -0.975497 -1.996012 9 1 0 1.513491 -1.253049 -1.210099 10 1 0 0.336021 -3.056755 1.046283 11 1 0 1.259692 -3.641086 -0.414108 12 1 0 -2.031099 -2.302803 -1.088601 13 1 0 -0.513698 1.169500 -1.314916 14 1 0 -1.801933 0.203791 -0.457472 15 1 0 0.565187 -0.550161 1.677412 16 1 0 1.636877 0.484520 0.624668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418853 0.000000 3 C 2.519813 1.418853 0.000000 4 C 3.518074 2.629812 2.455073 0.000000 5 C 2.629812 1.996995 2.629812 1.418853 0.000000 6 C 2.455073 2.629812 3.518074 2.519813 1.418853 7 H 1.093284 2.190930 3.457968 4.389039 3.277665 8 H 2.151774 1.091867 2.151774 2.755096 1.897426 9 H 2.755096 1.897426 2.755096 2.151774 1.091867 10 H 3.039236 3.357036 3.971875 2.781007 2.174482 11 H 2.915715 3.277665 4.389039 3.457968 2.190930 12 H 1.093237 2.174482 2.781007 3.971875 3.357036 13 H 3.457968 2.190930 1.093284 2.915715 3.277665 14 H 2.781007 2.174482 1.093237 3.039236 3.357036 15 H 3.971875 3.357036 3.039236 1.093237 2.174482 16 H 4.389039 3.277665 2.915715 1.093284 2.190930 6 7 8 9 10 6 C 0.000000 7 H 2.915715 0.000000 8 H 2.755096 2.529968 0.000000 9 H 2.151774 3.160573 1.205837 0.000000 10 H 1.093237 3.615971 3.698766 3.119463 0.000000 11 H 1.093284 2.975929 3.160573 2.529968 1.824103 12 H 3.039236 1.824103 3.119463 3.698766 3.275581 13 H 4.389039 4.271059 2.529968 3.160573 4.915131 14 H 3.971875 3.796131 3.119463 3.698766 4.178910 15 H 2.781007 4.915130 3.698766 3.119463 2.594967 16 H 3.457968 5.205584 3.160573 2.529968 3.796131 11 12 13 14 15 11 H 0.000000 12 H 3.615971 0.000000 13 H 5.205584 3.796131 0.000000 14 H 4.915130 2.594967 1.824103 0.000000 15 H 3.796131 4.178910 3.615971 3.275581 0.000000 16 H 4.271059 4.915131 2.975929 3.615971 1.824103 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 -1.259907 1.227536 0.194374 2 6 0 0.000000 0.998497 -0.416624 3 6 0 1.259907 1.227536 0.194374 4 6 0 1.259907 -1.227536 0.194374 5 6 0 0.000000 -0.998497 -0.416624 6 6 0 -1.259907 -1.227536 0.194374 7 1 0 -2.135530 1.487965 -0.406234 8 1 0 0.000000 0.602919 -1.434313 9 1 0 0.000000 -0.602919 -1.434313 10 1 0 -1.297484 -1.637790 1.207018 11 1 0 -2.135530 -1.487965 -0.406234 12 1 0 -1.297484 1.637790 1.207018 13 1 0 2.135530 1.487965 -0.406234 14 1 0 1.297484 1.637790 1.207018 15 1 0 1.297484 -1.637790 1.207018 16 1 0 2.135530 -1.487965 -0.406234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2818617 3.7886983 2.3172655 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 226.4814980204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A1) (B2) (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) (A2) (B1) (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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.415176758 A.U. after 11 cycles Convg = 0.4702D-08 -V/T = 2.0026 ********************************************************************** 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) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17901 -11.17799 -11.17688 -11.17650 -11.17599 Alpha occ. eigenvalues -- -11.17572 -1.10848 -1.01517 -0.92285 -0.87822 Alpha occ. eigenvalues -- -0.82513 -0.70974 -0.66416 -0.60745 -0.60204 Alpha occ. eigenvalues -- -0.56706 -0.53991 -0.53475 -0.51162 -0.48766 Alpha occ. eigenvalues -- -0.44075 -0.26339 -0.25370 Alpha virt. eigenvalues -- 0.09405 0.11095 0.23671 0.29292 0.30374 Alpha virt. eigenvalues -- 0.31647 0.34691 0.34776 0.35831 0.35949 Alpha virt. eigenvalues -- 0.36747 0.39200 0.49027 0.50450 0.54145 Alpha virt. eigenvalues -- 0.58116 0.62194 0.83044 0.86463 0.94837 Alpha virt. eigenvalues -- 0.97396 0.97796 1.02917 1.04007 1.04065 Alpha virt. eigenvalues -- 1.04513 1.04793 1.10764 1.14823 1.21633 Alpha virt. eigenvalues -- 1.24729 1.24827 1.25178 1.30232 1.30922 Alpha virt. eigenvalues -- 1.34837 1.34970 1.35674 1.35686 1.36931 Alpha virt. eigenvalues -- 1.43311 1.45561 1.59683 1.61466 1.76076 Alpha virt. eigenvalues -- 1.76563 1.76832 2.05922 2.11149 2.31836 Alpha virt. eigenvalues -- 2.95083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257880 0.466088 -0.071110 -0.003853 -0.054687 0.034703 2 C 0.466088 5.854958 0.466088 -0.054687 -0.509058 -0.054687 3 C -0.071110 0.466088 5.257880 0.034703 -0.054687 -0.003853 4 C -0.003853 -0.054687 0.034703 5.257880 0.466088 -0.071110 5 C -0.054687 -0.509058 -0.054687 0.466088 5.854958 0.466088 6 C 0.034703 -0.054687 -0.003853 -0.071110 0.466088 5.257880 7 H 0.389082 -0.047373 0.001847 -0.000017 0.000635 -0.001287 8 H -0.045215 0.424360 -0.045215 0.002263 -0.053638 0.002263 9 H 0.002263 -0.053638 0.002263 -0.045215 0.424360 -0.045215 10 H -0.000576 0.001057 0.000114 0.000242 -0.052106 0.392782 11 H -0.001287 0.000635 -0.000017 0.001847 -0.047373 0.389082 12 H 0.392782 -0.052106 0.000242 0.000114 0.001057 -0.000576 13 H 0.001847 -0.047373 0.389082 -0.001287 0.000635 -0.000017 14 H 0.000242 -0.052106 0.392782 -0.000576 0.001057 0.000114 15 H 0.000114 0.001057 -0.000576 0.392782 -0.052106 0.000242 16 H -0.000017 0.000635 -0.001287 0.389082 -0.047373 0.001847 7 8 9 10 11 12 1 C 0.389082 -0.045215 0.002263 -0.000576 -0.001287 0.392782 2 C -0.047373 0.424360 -0.053638 0.001057 0.000635 -0.052106 3 C 0.001847 -0.045215 0.002263 0.000114 -0.000017 0.000242 4 C -0.000017 0.002263 -0.045215 0.000242 0.001847 0.000114 5 C 0.000635 -0.053638 0.424360 -0.052106 -0.047373 0.001057 6 C -0.001287 0.002263 -0.045215 0.392782 0.389082 -0.000576 7 H 0.470728 -0.001332 0.000146 0.000008 -0.000105 -0.026041 8 H -0.001332 0.504933 -0.030765 -0.000106 0.000146 0.002069 9 H 0.000146 -0.030765 0.504933 0.002069 -0.001332 -0.000106 10 H 0.000008 -0.000106 0.002069 0.474416 -0.026041 -0.000151 11 H -0.000105 0.000146 -0.001332 -0.026041 0.470728 0.000008 12 H -0.026041 0.002069 -0.000106 -0.000151 0.000008 0.474416 13 H -0.000048 -0.001332 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002069 -0.000106 -0.000015 0.000001 0.001593 15 H 0.000001 -0.000106 0.002069 0.001593 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001332 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000242 0.000114 -0.000017 2 C -0.047373 -0.052106 0.001057 0.000635 3 C 0.389082 0.392782 -0.000576 -0.001287 4 C -0.001287 -0.000576 0.392782 0.389082 5 C 0.000635 0.001057 -0.052106 -0.047373 6 C -0.000017 0.000114 0.000242 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001332 0.002069 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002069 -0.001332 10 H 0.000001 -0.000015 0.001593 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001593 -0.000015 0.000001 13 H 0.470728 -0.026041 0.000008 -0.000105 14 H -0.026041 0.474416 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474416 -0.026041 16 H -0.000105 0.000008 -0.026041 0.470728 Mulliken atomic charges: 1 1 C -0.368256 2 C -0.343852 3 C -0.368256 4 C -0.368256 5 C -0.343852 6 C -0.368256 7 H 0.213748 8 H 0.239461 9 H 0.239461 10 H 0.206704 11 H 0.213748 12 H 0.206704 13 H 0.213748 14 H 0.206704 15 H 0.206704 16 H 0.213748 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052195 2 C -0.104390 3 C 0.052195 4 C 0.052195 5 C -0.104390 6 C 0.052195 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3787 Tot= 0.3787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0270 YY= -42.8051 ZZ= -36.9790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9100 YY= -3.8681 ZZ= 1.9580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2390 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4519 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7360 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5331 YYYY= -427.5746 ZZZZ= -91.5366 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0179 XXZZ= -72.5121 YYZZ= -76.9887 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264814980204D+02 E-N=-9.906238678076D+02 KE= 2.308188763071D+02 Symmetry A1 KE= 7.409941666973D+01 Symmetry A2 KE= 3.948632523455D+01 Symmetry B1 KE= 4.080012725140D+01 Symmetry B2 KE= 7.643300715140D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004290406 0.041441057 -0.006363655 2 6 -0.133265309 0.035461824 -0.092451002 3 6 -0.002573350 -0.033633940 -0.025266594 4 6 0.012726299 -0.038507032 -0.011467984 5 6 0.104811100 -0.040367905 0.122267890 6 6 0.019590055 0.036567965 0.007434956 7 1 0.012186422 0.005092101 0.017194279 8 1 -0.066756068 0.015652664 -0.037926709 9 1 0.043902253 -0.019593124 0.061874998 10 1 -0.001081666 0.007233922 -0.013338181 11 1 -0.015044769 0.013765509 -0.007365277 12 1 0.015019104 0.002105665 0.001182954 13 1 0.010388966 -0.014568263 0.012244047 14 1 0.014374776 -0.004941921 -0.000591539 15 1 -0.001725994 0.000186337 -0.015112674 16 1 -0.016842224 -0.005894856 -0.012315509 ------------------------------------------------------------------- Cartesian Forces: Max 0.133265309 RMS 0.040135028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101247980 RMS 0.036727390 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01780 0.01839 0.01840 0.03200 Eigenvalues --- 0.03253 0.03711 0.03861 0.04987 0.04988 Eigenvalues --- 0.05026 0.05066 0.05114 0.06021 0.07400 Eigenvalues --- 0.07570 0.07668 0.08139 0.08356 0.08820 Eigenvalues --- 0.08820 0.10057 0.10187 0.12547 0.15994 Eigenvalues --- 0.15999 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41935 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: D39 D18 D36 D15 D40 1 0.22592 0.22592 0.22143 0.22143 0.22143 D19 D37 D16 D33 D12 1 0.22143 0.21694 0.21694 0.19866 0.19866 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.05457 0.00000 0.05066 2 R2 0.00409 0.00409 0.00000 0.01780 3 R3 0.00301 0.00301 0.03454 0.01839 4 R4 -0.05457 -0.05457 0.00000 0.01840 5 R5 0.00000 0.00000 0.07025 0.03200 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00409 -0.00409 0.00000 0.03711 8 R8 -0.00301 -0.00301 0.07159 0.03861 9 R9 -0.05457 -0.05457 0.00000 0.04987 10 R10 -0.00301 -0.00301 -0.00834 0.04988 11 R11 -0.00409 -0.00409 0.00000 0.05026 12 R12 0.05457 0.05457 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05114 14 R14 0.00301 0.00301 0.00000 0.06021 15 R15 0.00409 0.00409 0.00000 0.07400 16 R16 -0.57845 -0.57845 -0.00398 0.07570 17 A1 -0.02574 -0.02574 0.00000 0.07668 18 A2 -0.02439 -0.02439 0.00000 0.08139 19 A3 -0.02790 -0.02790 -0.00665 0.08356 20 A4 0.00000 0.00000 0.00000 0.08820 21 A5 -0.00952 -0.00952 0.00000 0.08820 22 A6 0.00952 0.00952 0.00000 0.10057 23 A7 -0.11263 -0.11263 -0.08475 0.10187 24 A8 0.02574 0.02574 0.00000 0.12547 25 A9 0.02439 0.02439 0.00000 0.15994 26 A10 -0.04003 -0.04003 0.00000 0.15999 27 A11 0.00000 0.00000 0.00000 0.17461 28 A12 0.02790 0.02790 0.06531 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00000 0.00000 -0.00558 0.34436 31 A15 -0.04003 -0.04003 -0.01096 0.34436 32 A16 0.02439 0.02439 -0.00768 0.34436 33 A17 0.02574 0.02574 0.00000 0.34440 34 A18 0.02790 0.02790 -0.00965 0.34441 35 A19 0.00000 0.00000 -0.00449 0.34441 36 A20 0.00952 0.00952 -0.00795 0.34441 37 A21 -0.00952 -0.00952 -0.01250 0.34598 38 A22 -0.02439 -0.02439 -0.02793 0.34598 39 A23 -0.02574 -0.02574 0.00000 0.38202 40 A24 -0.02790 -0.02790 0.00000 0.40613 41 A25 0.11263 0.11263 0.00000 0.41935 42 A26 0.04003 0.04003 -0.07432 0.42634 43 A27 0.00000 0.00000 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00000 0.00000 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 -0.16849 -0.16849 0.000001000.00000 48 D2 -0.16842 -0.16842 0.000001000.00000 49 D3 0.00455 0.00455 0.000001000.00000 50 D4 0.00462 0.00462 0.000001000.00000 51 D5 -0.05535 -0.05535 0.000001000.00000 52 D6 -0.16849 -0.16849 0.000001000.00000 53 D7 0.00455 0.00455 0.000001000.00000 54 D8 -0.05528 -0.05528 0.000001000.00000 55 D9 -0.16842 -0.16842 0.000001000.00000 56 D10 0.00462 0.00462 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01552 0.01552 0.000001000.00000 59 D13 0.00718 0.00718 0.000001000.00000 60 D14 -0.00718 -0.00718 0.000001000.00000 61 D15 0.00835 0.00835 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01552 -0.01552 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00835 -0.00835 0.000001000.00000 66 D20 0.05535 0.05535 0.000001000.00000 67 D21 0.05528 0.05528 0.000001000.00000 68 D22 -0.00455 -0.00455 0.000001000.00000 69 D23 -0.00462 -0.00462 0.000001000.00000 70 D24 0.16849 0.16849 0.000001000.00000 71 D25 0.16842 0.16842 0.000001000.00000 72 D26 -0.00455 -0.00455 0.000001000.00000 73 D27 0.16849 0.16849 0.000001000.00000 74 D28 -0.00462 -0.00462 0.000001000.00000 75 D29 0.16842 0.16842 0.000001000.00000 76 D30 -0.05535 -0.05535 0.000001000.00000 77 D31 -0.05528 -0.05528 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01552 0.01552 0.000001000.00000 80 D34 0.00718 0.00718 0.000001000.00000 81 D35 -0.00718 -0.00718 0.000001000.00000 82 D36 0.00835 0.00835 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01552 -0.01552 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00835 -0.00835 0.000001000.00000 87 D41 0.05535 0.05535 0.000001000.00000 88 D42 0.05528 0.05528 0.000001000.00000 RFO step: Lambda0=5.065910434D-02 Lambda=-1.27209379D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.07386216 RMS(Int)= 0.00248959 Iteration 2 RMS(Cart)= 0.00322526 RMS(Int)= 0.00052439 Iteration 3 RMS(Cart)= 0.00000918 RMS(Int)= 0.00052434 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052434 ClnCor: largest displacement from symmetrization is 4.16D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.07432 0.00000 -0.03466 -0.03502 2.64623 R2 2.06601 -0.01450 0.00000 -0.00800 -0.00800 2.05801 R3 2.06592 -0.01329 0.00000 -0.00733 -0.00733 2.05859 R4 2.68124 -0.07432 0.00000 -0.03542 -0.03502 2.64623 R5 2.06333 -0.04327 0.00000 -0.02387 -0.02387 2.03946 R6 4.63942 0.10125 0.00000 0.16342 0.15531 4.79472 R7 2.06601 -0.01450 0.00000 -0.00806 -0.00800 2.05801 R8 2.06592 -0.01329 0.00000 -0.00737 -0.00733 2.05859 R9 2.68124 -0.07432 0.00000 -0.03542 -0.03502 2.64623 R10 2.06592 -0.01329 0.00000 -0.00737 -0.00733 2.05859 R11 2.06601 -0.01450 0.00000 -0.00806 -0.00800 2.05801 R12 2.68124 -0.07432 0.00000 -0.03466 -0.03502 2.64623 R13 2.06333 -0.04327 0.00000 -0.02387 -0.02387 2.03946 R14 2.06592 -0.01329 0.00000 -0.00733 -0.00733 2.05859 R15 2.06601 -0.01450 0.00000 -0.00800 -0.00800 2.05801 R16 4.63942 0.10125 0.00000 0.15532 0.15531 4.79472 A1 2.10956 -0.00611 0.00000 -0.00651 -0.00740 2.10216 A2 2.08286 -0.00966 0.00000 -0.00932 -0.00804 2.07483 A3 1.97354 0.01238 0.00000 0.00913 0.00883 1.98237 A4 2.18585 0.06012 0.00000 0.03825 0.03865 2.22450 A5 2.04863 -0.03020 0.00000 -0.01938 -0.01977 2.02886 A6 2.04863 -0.03020 0.00000 -0.01924 -0.01977 2.02886 A7 1.40866 0.04590 0.00000 0.05374 0.05428 1.46294 A8 2.10956 -0.00611 0.00000 -0.00615 -0.00740 2.10216 A9 2.08286 -0.00966 0.00000 -0.00898 -0.00804 2.07483 A10 1.81132 0.01331 0.00000 0.01409 0.01527 1.82659 A11 1.95548 -0.05513 0.00000 -0.05877 -0.05866 1.89682 A12 1.97354 0.01238 0.00000 0.00952 0.00883 1.98237 A13 1.40866 0.04590 0.00000 0.05374 0.05428 1.46294 A14 1.95548 -0.05513 0.00000 -0.05877 -0.05866 1.89682 A15 1.81132 0.01331 0.00000 0.01409 0.01527 1.82659 A16 2.08286 -0.00966 0.00000 -0.00898 -0.00804 2.07483 A17 2.10956 -0.00611 0.00000 -0.00615 -0.00740 2.10216 A18 1.97354 0.01238 0.00000 0.00952 0.00883 1.98237 A19 2.18585 0.06012 0.00000 0.03825 0.03865 2.22450 A20 2.04863 -0.03020 0.00000 -0.01924 -0.01977 2.02886 A21 2.04863 -0.03020 0.00000 -0.01938 -0.01977 2.02886 A22 2.08286 -0.00966 0.00000 -0.00932 -0.00804 2.07483 A23 2.10956 -0.00611 0.00000 -0.00651 -0.00740 2.10216 A24 1.97354 0.01238 0.00000 0.00913 0.00883 1.98237 A25 1.40866 0.04590 0.00000 0.05532 0.05428 1.46294 A26 1.81132 0.01331 0.00000 0.01465 0.01527 1.82659 A27 1.95548 -0.05513 0.00000 -0.05877 -0.05866 1.89682 A28 1.40866 0.04590 0.00000 0.05532 0.05428 1.46294 A29 1.95548 -0.05513 0.00000 -0.05877 -0.05866 1.89682 A30 1.81132 0.01331 0.00000 0.01465 0.01527 1.82659 D1 2.63578 0.02903 0.00000 0.04858 0.05099 2.68677 D2 -0.51941 0.00471 0.00000 0.01504 0.01526 -0.50415 D3 0.03012 0.03254 0.00000 0.06003 0.06202 0.09214 D4 -3.12507 0.00822 0.00000 0.02649 0.02629 -3.09878 D5 1.89213 -0.07139 0.00000 -0.09874 -0.10019 1.79194 D6 -2.63578 -0.02903 0.00000 -0.05094 -0.05099 -2.68677 D7 -0.03012 -0.03254 0.00000 -0.05997 -0.06202 -0.09214 D8 -1.23586 -0.04708 0.00000 -0.06520 -0.06446 -1.30032 D9 0.51941 -0.00471 0.00000 -0.01740 -0.01526 0.50415 D10 3.12507 -0.00822 0.00000 -0.02643 -0.02629 3.09878 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.05943 -0.00498 0.00000 -0.00852 -0.00768 -2.06711 D13 2.08884 0.00173 0.00000 0.00314 0.00382 2.09266 D14 -2.08884 -0.00173 0.00000 -0.00314 -0.00382 -2.09266 D15 2.13492 -0.00671 0.00000 -0.01166 -0.01150 2.12342 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.05943 0.00498 0.00000 0.00852 0.00768 2.06711 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13492 0.00671 0.00000 0.01166 0.01150 -2.12342 D20 -1.89213 0.07139 0.00000 0.09874 0.10019 -1.79194 D21 1.23586 0.04708 0.00000 0.06520 0.06446 1.30032 D22 0.03012 0.03254 0.00000 0.05997 0.06202 0.09214 D23 -3.12507 0.00822 0.00000 0.02643 0.02629 -3.09878 D24 2.63578 0.02903 0.00000 0.05094 0.05099 2.68677 D25 -0.51941 0.00471 0.00000 0.01740 0.01526 -0.50415 D26 -0.03012 -0.03254 0.00000 -0.06003 -0.06202 -0.09214 D27 -2.63578 -0.02903 0.00000 -0.04858 -0.05099 -2.68677 D28 3.12507 -0.00822 0.00000 -0.02649 -0.02629 3.09878 D29 0.51941 -0.00471 0.00000 -0.01504 -0.01526 0.50415 D30 -1.89213 0.07139 0.00000 0.09797 0.10019 -1.79194 D31 1.23586 0.04708 0.00000 0.06443 0.06446 1.30032 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05943 0.00498 0.00000 0.00874 0.00768 2.06711 D34 -2.08884 -0.00173 0.00000 -0.00304 -0.00382 -2.09266 D35 2.08884 0.00173 0.00000 0.00304 0.00382 2.09266 D36 -2.13492 0.00671 0.00000 0.01178 0.01150 -2.12342 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.05943 -0.00498 0.00000 -0.00874 -0.00768 -2.06711 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.13492 -0.00671 0.00000 -0.01178 -0.01150 2.12342 D41 1.89213 -0.07139 0.00000 -0.09797 -0.10019 1.79194 D42 -1.23586 -0.04708 0.00000 -0.06443 -0.06446 -1.30032 Item Value Threshold Converged? Maximum Force 0.101248 0.000450 NO RMS Force 0.036727 0.000300 NO Maximum Displacement 0.298083 0.001800 NO RMS Displacement 0.074527 0.001200 NO Predicted change in Energy=-1.265787D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062508 -2.227010 -1.569381 2 6 0 -0.430509 -0.977737 -1.597651 3 6 0 -0.840728 0.198796 -0.958593 4 6 0 0.992838 -0.385213 0.695083 5 6 0 1.185186 -1.492352 -0.140471 6 6 0 0.771058 -2.811019 0.084296 7 1 0 -0.929046 -2.931629 -2.388972 8 1 0 0.501423 -0.926503 -2.139522 9 1 0 1.671230 -1.299098 -1.084484 10 1 0 0.312076 -3.062732 1.039636 11 1 0 1.302766 -3.642484 -0.376122 12 1 0 -2.025762 -2.318107 -1.068838 13 1 0 -0.553926 1.171388 -1.355884 14 1 0 -1.794917 0.206850 -0.433086 15 1 0 0.542921 -0.537775 1.675389 16 1 0 1.677886 0.460533 0.656966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400323 0.000000 3 C 2.511331 1.400323 0.000000 4 C 3.569939 2.762903 2.537258 0.000000 5 C 2.762903 2.235771 2.762903 1.400323 0.000000 6 C 2.537258 2.762903 3.569939 2.511331 1.400323 7 H 1.089050 2.166200 3.442869 4.437260 3.405474 8 H 2.112407 1.079235 2.112407 2.927366 2.187218 9 H 2.927366 2.187218 2.927366 2.112407 1.079235 10 H 3.065107 3.442953 3.994927 2.784109 2.149666 11 H 3.003657 3.405474 4.437260 3.442869 2.166200 12 H 1.089357 2.149666 2.784109 3.994927 3.442953 13 H 3.442869 2.166200 1.089050 3.003657 3.405474 14 H 2.784109 2.149666 1.089357 3.065107 3.442953 15 H 3.994927 3.442953 3.065107 1.089357 2.149666 16 H 4.437260 3.405474 3.003657 1.089050 2.166200 6 7 8 9 10 6 C 0.000000 7 H 3.003657 0.000000 8 H 2.927366 2.475681 0.000000 9 H 2.112407 3.335908 1.618759 0.000000 10 H 1.089357 3.648689 3.834889 3.077270 0.000000 11 H 1.089050 3.088344 3.335908 2.475681 1.822622 12 H 3.065107 1.822622 3.077270 3.834889 3.235061 13 H 4.437260 4.247674 2.475681 3.335908 4.941281 14 H 3.994927 3.798062 3.077270 3.834889 4.159146 15 H 2.784109 4.941281 3.834889 3.077270 2.613977 16 H 3.442869 5.251724 3.335908 2.475681 3.798062 11 12 13 14 15 11 H 0.000000 12 H 3.648689 0.000000 13 H 5.251724 3.798062 0.000000 14 H 4.941281 2.613977 1.822622 0.000000 15 H 3.798062 4.159146 3.648689 3.235061 0.000000 16 H 4.247674 4.941281 3.088344 3.648689 1.822622 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 -1.255666 1.268629 0.190236 2 6 0 0.000000 1.117886 -0.411001 3 6 0 1.255666 1.268629 0.190236 4 6 0 1.255666 -1.268629 0.190236 5 6 0 0.000000 -1.117886 -0.411001 6 6 0 -1.255666 -1.268629 0.190236 7 1 0 -2.123837 1.544172 -0.406744 8 1 0 0.000000 0.809379 -1.445201 9 1 0 0.000000 -0.809379 -1.445201 10 1 0 -1.306989 -1.617530 1.220931 11 1 0 -2.123837 -1.544172 -0.406744 12 1 0 -1.306989 1.617530 1.220931 13 1 0 2.123837 1.544172 -0.406744 14 1 0 1.306989 1.617530 1.220931 15 1 0 1.306989 -1.617530 1.220931 16 1 0 2.123837 -1.544172 -0.406744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3037542 3.4757738 2.2023146 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 223.2528356369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.503528836 A.U. after 11 cycles Convg = 0.8008D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001215461 0.029068613 0.001954717 2 6 -0.068616018 0.018048026 -0.046764784 3 6 -0.003846821 -0.026302058 -0.011986921 4 6 0.002712676 -0.028391323 -0.006070973 5 6 0.053107237 -0.020722054 0.063016284 6 6 0.007774957 0.026979348 0.007870666 7 1 0.011711150 0.002941778 0.015171174 8 1 -0.022033648 0.005539764 -0.014001218 9 1 0.016011716 -0.006578067 0.020311541 10 1 -0.001241926 0.004241322 -0.010940188 11 1 -0.013833237 0.011077922 -0.007867070 12 1 0.011771780 0.000096326 0.000796752 13 1 0.010374878 -0.011674213 0.011491051 14 1 0.011537505 -0.002466156 0.000151551 15 1 -0.001476201 0.001678840 -0.011585389 16 1 -0.015169509 -0.003538069 -0.011547193 ------------------------------------------------------------------- Cartesian Forces: Max 0.068616018 RMS 0.021079197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042995155 RMS 0.016143395 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00671 0.01808 0.01847 0.02016 0.03163 Eigenvalues --- 0.03337 0.04138 0.05089 0.05294 0.05340 Eigenvalues --- 0.05353 0.05446 0.06036 0.07096 0.07309 Eigenvalues --- 0.07799 0.07833 0.07925 0.08338 0.08373 Eigenvalues --- 0.08514 0.10192 0.12213 0.15979 0.15982 Eigenvalues --- 0.16722 0.17727 0.32676 0.34425 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38500 0.40251 0.40757 Eigenvalues --- 0.42064 0.586751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D15 1 0.22481 0.22481 0.22075 0.22075 0.22075 D40 D37 D16 D33 D17 1 0.22075 0.21670 0.21670 0.20329 0.20329 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.05459 0.00000 0.05089 2 R2 0.00409 0.00409 0.00000 0.01808 3 R3 0.00301 0.00301 0.00000 0.01847 4 R4 -0.05459 -0.05459 -0.00161 0.02016 5 R5 0.00000 0.00000 0.00000 0.03163 6 R6 0.57975 0.57975 -0.01422 0.03337 7 R7 -0.00409 -0.00409 0.00000 0.04138 8 R8 -0.00301 -0.00301 0.00000 0.00671 9 R9 -0.05459 -0.05459 -0.01410 0.05294 10 R10 -0.00301 -0.00301 0.00000 0.05340 11 R11 -0.00409 -0.00409 0.00000 0.05353 12 R12 0.05459 0.05459 0.00000 0.05446 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00301 0.00301 0.00438 0.07096 15 R15 0.00409 0.00409 0.00000 0.07309 16 R16 -0.57975 -0.57975 0.00422 0.07799 17 A1 -0.03041 -0.03041 0.00000 0.07833 18 A2 -0.02254 -0.02254 0.00000 0.07925 19 A3 -0.02780 -0.02780 0.01030 0.08338 20 A4 0.00000 0.00000 0.00000 0.08373 21 A5 -0.00936 -0.00936 0.00000 0.08514 22 A6 0.00936 0.00936 0.00000 0.10192 23 A7 -0.11242 -0.11242 0.00000 0.12213 24 A8 0.03041 0.03041 0.00000 0.15979 25 A9 0.02254 0.02254 0.00000 0.15982 26 A10 -0.04244 -0.04244 -0.02285 0.16722 27 A11 0.00068 0.00068 0.00000 0.17727 28 A12 0.02780 0.02780 0.00463 0.32676 29 A13 -0.11242 -0.11242 -0.01494 0.34425 30 A14 0.00068 0.00068 0.00000 0.34433 31 A15 -0.04244 -0.04244 0.00000 0.34436 32 A16 0.02254 0.02254 0.00000 0.34436 33 A17 0.03041 0.03041 -0.00283 0.34440 34 A18 0.02780 0.02780 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00936 0.00936 0.00000 0.34441 37 A21 -0.00936 -0.00936 0.00000 0.34598 38 A22 -0.02254 -0.02254 0.00000 0.38500 39 A23 -0.03041 -0.03041 -0.01629 0.40251 40 A24 -0.02780 -0.02780 0.00000 0.40757 41 A25 0.11242 0.11242 0.00000 0.42064 42 A26 0.04244 0.04244 0.06439 0.58675 43 A27 -0.00068 -0.00068 0.000001000.00000 44 A28 0.11242 0.11242 0.000001000.00000 45 A29 -0.00068 -0.00068 0.000001000.00000 46 A30 0.04244 0.04244 0.000001000.00000 47 D1 -0.16753 -0.16753 0.000001000.00000 48 D2 -0.16731 -0.16731 0.000001000.00000 49 D3 0.00485 0.00485 0.000001000.00000 50 D4 0.00508 0.00508 0.000001000.00000 51 D5 -0.05414 -0.05414 0.000001000.00000 52 D6 -0.16753 -0.16753 0.000001000.00000 53 D7 0.00485 0.00485 0.000001000.00000 54 D8 -0.05391 -0.05391 0.000001000.00000 55 D9 -0.16731 -0.16731 0.000001000.00000 56 D10 0.00508 0.00508 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01276 0.01276 0.000001000.00000 59 D13 0.00344 0.00344 0.000001000.00000 60 D14 -0.00344 -0.00344 0.000001000.00000 61 D15 0.00931 0.00931 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01276 -0.01276 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00931 -0.00931 0.000001000.00000 66 D20 0.05414 0.05414 0.000001000.00000 67 D21 0.05391 0.05391 0.000001000.00000 68 D22 -0.00485 -0.00485 0.000001000.00000 69 D23 -0.00508 -0.00508 0.000001000.00000 70 D24 0.16753 0.16753 0.000001000.00000 71 D25 0.16731 0.16731 0.000001000.00000 72 D26 -0.00485 -0.00485 0.000001000.00000 73 D27 0.16753 0.16753 0.000001000.00000 74 D28 -0.00508 -0.00508 0.000001000.00000 75 D29 0.16731 0.16731 0.000001000.00000 76 D30 -0.05414 -0.05414 0.000001000.00000 77 D31 -0.05391 -0.05391 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01276 0.01276 0.000001000.00000 80 D34 0.00344 0.00344 0.000001000.00000 81 D35 -0.00344 -0.00344 0.000001000.00000 82 D36 0.00931 0.00931 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01276 -0.01276 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00931 -0.00931 0.000001000.00000 87 D41 0.05414 0.05414 0.000001000.00000 88 D42 0.05391 0.05391 0.000001000.00000 RFO step: Lambda0=5.089354097D-02 Lambda=-1.90879556D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05042787 RMS(Int)= 0.00210843 Iteration 2 RMS(Cart)= 0.00219845 RMS(Int)= 0.00086161 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00086159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086159 ClnCor: largest displacement from symmetrization is 4.59D-03 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64623 -0.04300 0.00000 -0.03673 -0.03707 2.60916 R2 2.05801 -0.01189 0.00000 -0.01666 -0.01666 2.04134 R3 2.05859 -0.01005 0.00000 -0.01337 -0.01337 2.04521 R4 2.64623 -0.04300 0.00000 -0.03759 -0.03707 2.60916 R5 2.03946 -0.01173 0.00000 0.00389 0.00389 2.04335 R6 4.79472 0.03313 0.00000 -0.02915 -0.03825 4.75647 R7 2.05801 -0.01189 0.00000 -0.01673 -0.01666 2.04134 R8 2.05859 -0.01005 0.00000 -0.01342 -0.01337 2.04521 R9 2.64623 -0.04300 0.00000 -0.03759 -0.03707 2.60916 R10 2.05859 -0.01005 0.00000 -0.01342 -0.01337 2.04521 R11 2.05801 -0.01189 0.00000 -0.01673 -0.01666 2.04134 R12 2.64623 -0.04300 0.00000 -0.03673 -0.03707 2.60916 R13 2.03946 -0.01173 0.00000 0.00389 0.00389 2.04335 R14 2.05859 -0.01005 0.00000 -0.01337 -0.01337 2.04521 R15 2.05801 -0.01189 0.00000 -0.01666 -0.01666 2.04134 R16 4.79472 0.03313 0.00000 -0.03827 -0.03825 4.75647 A1 2.10216 -0.00259 0.00000 0.00242 0.00245 2.10461 A2 2.07483 -0.00204 0.00000 0.00685 0.00702 2.08185 A3 1.98237 0.00686 0.00000 0.01702 0.01534 1.99771 A4 2.22450 0.00991 0.00000 -0.04229 -0.04354 2.18096 A5 2.02886 -0.00524 0.00000 0.01935 0.01833 2.04719 A6 2.02886 -0.00524 0.00000 0.01949 0.01833 2.04719 A7 1.46294 0.01679 0.00000 0.03734 0.04147 1.50441 A8 2.10216 -0.00259 0.00000 0.00290 0.00245 2.10461 A9 2.07483 -0.00204 0.00000 0.00721 0.00702 2.08185 A10 1.82659 0.00208 0.00000 -0.04409 -0.04495 1.78164 A11 1.89682 -0.02419 0.00000 -0.04601 -0.04691 1.84992 A12 1.98237 0.00686 0.00000 0.01746 0.01534 1.99771 A13 1.46294 0.01679 0.00000 0.03734 0.04147 1.50441 A14 1.89682 -0.02419 0.00000 -0.04601 -0.04691 1.84992 A15 1.82659 0.00208 0.00000 -0.04409 -0.04495 1.78164 A16 2.07483 -0.00204 0.00000 0.00721 0.00702 2.08185 A17 2.10216 -0.00259 0.00000 0.00290 0.00245 2.10461 A18 1.98237 0.00686 0.00000 0.01746 0.01534 1.99771 A19 2.22450 0.00991 0.00000 -0.04229 -0.04354 2.18096 A20 2.02886 -0.00524 0.00000 0.01949 0.01833 2.04719 A21 2.02886 -0.00524 0.00000 0.01935 0.01833 2.04719 A22 2.07483 -0.00204 0.00000 0.00685 0.00702 2.08185 A23 2.10216 -0.00259 0.00000 0.00242 0.00245 2.10461 A24 1.98237 0.00686 0.00000 0.01702 0.01534 1.99771 A25 1.46294 0.01679 0.00000 0.03911 0.04147 1.50441 A26 1.82659 0.00208 0.00000 -0.04343 -0.04495 1.78164 A27 1.89682 -0.02419 0.00000 -0.04602 -0.04691 1.84992 A28 1.46294 0.01679 0.00000 0.03911 0.04147 1.50441 A29 1.89682 -0.02419 0.00000 -0.04602 -0.04691 1.84992 A30 1.82659 0.00208 0.00000 -0.04343 -0.04495 1.78164 D1 2.68677 0.02042 0.00000 0.11955 0.12107 2.80784 D2 -0.50415 0.00553 0.00000 0.03224 0.03216 -0.47199 D3 0.09214 0.01381 0.00000 0.06096 0.06295 0.15509 D4 -3.09878 -0.00108 0.00000 -0.02635 -0.02596 -3.12474 D5 1.79194 -0.03247 0.00000 -0.09270 -0.09319 1.69875 D6 -2.68677 -0.02042 0.00000 -0.12218 -0.12107 -2.80784 D7 -0.09214 -0.01381 0.00000 -0.06088 -0.06295 -0.15509 D8 -1.30032 -0.01758 0.00000 -0.00539 -0.00428 -1.30460 D9 0.50415 -0.00553 0.00000 -0.03487 -0.03216 0.47199 D10 3.09878 0.00108 0.00000 0.02643 0.02596 3.12474 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.06711 -0.00187 0.00000 -0.01703 -0.01676 -2.08387 D13 2.09266 0.00140 0.00000 0.01082 0.01015 2.10281 D14 -2.09266 -0.00140 0.00000 -0.01082 -0.01015 -2.10281 D15 2.12342 -0.00326 0.00000 -0.02785 -0.02691 2.09651 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.06711 0.00187 0.00000 0.01703 0.01676 2.08387 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12342 0.00326 0.00000 0.02785 0.02691 -2.09651 D20 -1.79194 0.03247 0.00000 0.09270 0.09319 -1.69875 D21 1.30032 0.01758 0.00000 0.00539 0.00428 1.30460 D22 0.09214 0.01381 0.00000 0.06088 0.06295 0.15509 D23 -3.09878 -0.00108 0.00000 -0.02643 -0.02596 -3.12474 D24 2.68677 0.02042 0.00000 0.12218 0.12107 2.80784 D25 -0.50415 0.00553 0.00000 0.03487 0.03216 -0.47199 D26 -0.09214 -0.01381 0.00000 -0.06096 -0.06295 -0.15509 D27 -2.68677 -0.02042 0.00000 -0.11955 -0.12107 -2.80784 D28 3.09878 0.00108 0.00000 0.02635 0.02596 3.12474 D29 0.50415 -0.00553 0.00000 -0.03224 -0.03216 0.47199 D30 -1.79194 0.03247 0.00000 0.09185 0.09319 -1.69875 D31 1.30032 0.01758 0.00000 0.00454 0.00428 1.30460 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.06711 0.00187 0.00000 0.01723 0.01676 2.08387 D34 -2.09266 -0.00140 0.00000 -0.01076 -0.01015 -2.10281 D35 2.09266 0.00140 0.00000 0.01076 0.01015 2.10281 D36 -2.12342 0.00326 0.00000 0.02799 0.02691 -2.09651 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.06711 -0.00187 0.00000 -0.01723 -0.01676 -2.08387 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.12342 -0.00326 0.00000 -0.02799 -0.02691 2.09651 D41 1.79194 -0.03247 0.00000 -0.09185 -0.09319 1.69875 D42 -1.30032 -0.01758 0.00000 -0.00454 -0.00428 -1.30460 Item Value Threshold Converged? Maximum Force 0.042995 0.000450 NO RMS Force 0.016143 0.000300 NO Maximum Displacement 0.151793 0.001800 NO RMS Displacement 0.051784 0.001200 NO Predicted change in Energy=-3.005641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051151 -2.198992 -1.556551 2 6 0 -0.444002 -0.962669 -1.652597 3 6 0 -0.834879 0.166564 -0.960934 4 6 0 0.984061 -0.412786 0.679551 5 6 0 1.242557 -1.499855 -0.131505 6 6 0 0.767789 -2.778343 0.083933 7 1 0 -0.907097 -2.943351 -2.326020 8 1 0 0.477076 -0.905008 -2.216053 9 1 0 1.751556 -1.310942 -1.066612 10 1 0 0.267124 -3.007055 1.015789 11 1 0 1.238590 -3.626774 -0.390845 12 1 0 -1.982776 -2.290439 -1.013375 13 1 0 -0.533024 1.148217 -1.295815 14 1 0 -1.759705 0.149493 -0.399031 15 1 0 0.490195 -0.567123 1.630133 16 1 0 1.612663 0.464794 0.639360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380706 0.000000 3 C 2.448957 1.380706 0.000000 4 C 3.511804 2.789380 2.517017 0.000000 5 C 2.789380 2.333831 2.789380 1.380706 0.000000 6 C 2.517017 2.789380 3.511804 2.448957 1.380706 7 H 1.080233 2.142675 3.397094 4.360469 3.394199 8 H 2.108274 1.081292 2.108274 2.980576 2.298944 9 H 2.980576 2.298944 2.980576 2.108274 1.081292 10 H 3.001291 3.435912 3.897910 2.712432 2.130588 11 H 2.939446 3.394199 4.360469 3.397094 2.142675 12 H 1.082280 2.130588 2.712432 3.897910 3.435912 13 H 3.397094 2.142675 1.080233 2.939446 3.394199 14 H 2.712432 2.130588 1.082280 3.001291 3.435912 15 H 3.897910 3.435912 3.001291 1.082280 2.130588 16 H 4.360469 3.394199 2.939446 1.080233 2.142675 6 7 8 9 10 6 C 0.000000 7 H 2.939446 0.000000 8 H 2.980576 2.466348 0.000000 9 H 2.108274 3.364416 1.763603 0.000000 10 H 1.082280 3.542674 3.861021 3.068669 0.000000 11 H 1.080233 2.969165 3.364416 2.466348 1.818355 12 H 3.001291 1.818355 3.068669 3.861021 3.113374 13 H 4.360469 4.235821 2.466348 3.364416 4.821828 14 H 3.897910 3.742447 3.068669 3.861021 4.009182 15 H 2.712432 4.821828 3.861021 3.068669 2.525955 16 H 3.397094 5.172825 3.364416 2.466348 3.742447 11 12 13 14 15 11 H 0.000000 12 H 3.542674 0.000000 13 H 5.172825 3.742447 0.000000 14 H 4.821828 2.525955 1.818355 0.000000 15 H 3.742447 4.009182 3.542674 3.113374 0.000000 16 H 4.235821 4.821828 2.969165 3.542674 1.818355 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 -1.224479 1.258509 0.196097 2 6 0 0.000000 1.166915 -0.435260 3 6 0 1.224479 1.258509 0.196097 4 6 0 1.224479 -1.258509 0.196097 5 6 0 0.000000 -1.166915 -0.435260 6 6 0 -1.224479 -1.258509 0.196097 7 1 0 -2.117910 1.484583 -0.367439 8 1 0 0.000000 0.881801 -1.478286 9 1 0 0.000000 -0.881801 -1.478286 10 1 0 -1.262977 -1.556687 1.235779 11 1 0 -2.117910 -1.484583 -0.367439 12 1 0 -1.262977 1.556687 1.235779 13 1 0 2.117910 1.484583 -0.367439 14 1 0 1.262977 1.556687 1.235779 15 1 0 1.262977 -1.556687 1.235779 16 1 0 2.117910 -1.484583 -0.367439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4340582 3.4515410 2.2420637 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 224.7230798536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.536486349 A.U. after 10 cycles Convg = 0.7234D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003537502 0.010506895 0.001674710 2 6 -0.045173302 0.012142848 -0.031823924 3 6 0.001617817 -0.010490401 -0.003612145 4 6 -0.000159190 -0.009924406 -0.005214811 5 6 0.036026166 -0.013719999 0.041409119 6 6 0.001760495 0.011072890 0.000072044 7 1 0.009012664 0.000014187 0.009557993 8 1 -0.018033429 0.004134777 -0.009873666 9 1 0.011478318 -0.005265011 0.016742703 10 1 -0.001606492 0.002573236 -0.006605712 11 1 -0.009399598 0.005878678 -0.007047854 12 1 0.007150016 -0.000215800 0.001291701 13 1 0.008459080 -0.006040842 0.008033413 14 1 0.007019820 -0.001639869 0.000933138 15 1 -0.001736688 0.001149167 -0.006964275 16 1 -0.009953181 -0.000176352 -0.008572434 ------------------------------------------------------------------- Cartesian Forces: Max 0.045173302 RMS 0.013451917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024595111 RMS 0.010390504 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00641 0.00878 0.01808 0.01899 0.02265 Eigenvalues --- 0.03289 0.04256 0.05038 0.05139 0.05557 Eigenvalues --- 0.05619 0.05690 0.06089 0.07365 0.07378 Eigenvalues --- 0.07808 0.07833 0.08001 0.08134 0.08177 Eigenvalues --- 0.08324 0.10131 0.12281 0.15842 0.15851 Eigenvalues --- 0.15983 0.17553 0.32581 0.34433 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34486 0.34598 0.38579 0.40611 0.40623 Eigenvalues --- 0.42131 0.570661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D36 1 0.22413 0.22413 0.22101 0.22101 0.22101 D19 D16 D37 D12 D38 1 0.22101 0.21789 0.21789 0.20558 0.20558 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05432 0.05432 0.00000 0.05038 2 R2 0.00409 0.00409 -0.02037 0.00878 3 R3 0.00301 0.00301 0.00000 0.01808 4 R4 -0.05432 -0.05432 0.00000 0.01899 5 R5 0.00000 0.00000 -0.00623 0.02265 6 R6 0.57772 0.57772 0.00000 0.03289 7 R7 -0.00409 -0.00409 0.00000 0.04256 8 R8 -0.00301 -0.00301 0.00000 0.00641 9 R9 -0.05432 -0.05432 -0.00930 0.05139 10 R10 -0.00301 -0.00301 0.00000 0.05557 11 R11 -0.00409 -0.00409 0.00000 0.05619 12 R12 0.05432 0.05432 0.00000 0.05690 13 R13 0.00000 0.00000 0.00000 0.06089 14 R14 0.00301 0.00301 0.00000 0.07365 15 R15 0.00409 0.00409 0.00247 0.07378 16 R16 -0.57772 -0.57772 0.00578 0.07808 17 A1 -0.02797 -0.02797 0.00000 0.07833 18 A2 -0.01952 -0.01952 0.00000 0.08001 19 A3 -0.02487 -0.02487 -0.00247 0.08134 20 A4 0.00000 0.00000 0.00000 0.08177 21 A5 -0.00932 -0.00932 0.00000 0.08324 22 A6 0.00932 0.00932 0.00000 0.10131 23 A7 -0.11234 -0.11234 0.00000 0.12281 24 A8 0.02797 0.02797 0.00000 0.15842 25 A9 0.01952 0.01952 0.00000 0.15851 26 A10 -0.04000 -0.04000 -0.01497 0.15983 27 A11 -0.00086 -0.00086 0.00000 0.17553 28 A12 0.02487 0.02487 0.00440 0.32581 29 A13 -0.11234 -0.11234 -0.00284 0.34433 30 A14 -0.00086 -0.00086 0.00000 0.34433 31 A15 -0.04000 -0.04000 0.00000 0.34436 32 A16 0.01952 0.01952 0.00000 0.34436 33 A17 0.02797 0.02797 0.00000 0.34440 34 A18 0.02487 0.02487 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00932 0.00932 -0.00700 0.34486 37 A21 -0.00932 -0.00932 0.00000 0.34598 38 A22 -0.01952 -0.01952 0.00000 0.38579 39 A23 -0.02797 -0.02797 -0.00149 0.40611 40 A24 -0.02487 -0.02487 0.00000 0.40623 41 A25 0.11234 0.11234 0.00000 0.42131 42 A26 0.04000 0.04000 -0.03855 0.57066 43 A27 0.00086 0.00086 0.000001000.00000 44 A28 0.11234 0.11234 0.000001000.00000 45 A29 0.00086 0.00086 0.000001000.00000 46 A30 0.04000 0.04000 0.000001000.00000 47 D1 -0.16929 -0.16929 0.000001000.00000 48 D2 -0.16862 -0.16862 0.000001000.00000 49 D3 0.00453 0.00453 0.000001000.00000 50 D4 0.00520 0.00520 0.000001000.00000 51 D5 -0.05805 -0.05805 0.000001000.00000 52 D6 -0.16929 -0.16929 0.000001000.00000 53 D7 0.00453 0.00453 0.000001000.00000 54 D8 -0.05738 -0.05738 0.000001000.00000 55 D9 -0.16862 -0.16862 0.000001000.00000 56 D10 0.00520 0.00520 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01245 0.01245 0.000001000.00000 59 D13 0.00318 0.00318 0.000001000.00000 60 D14 -0.00318 -0.00318 0.000001000.00000 61 D15 0.00927 0.00927 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01245 -0.01245 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00927 -0.00927 0.000001000.00000 66 D20 0.05805 0.05805 0.000001000.00000 67 D21 0.05738 0.05738 0.000001000.00000 68 D22 -0.00453 -0.00453 0.000001000.00000 69 D23 -0.00520 -0.00520 0.000001000.00000 70 D24 0.16929 0.16929 0.000001000.00000 71 D25 0.16862 0.16862 0.000001000.00000 72 D26 -0.00453 -0.00453 0.000001000.00000 73 D27 0.16929 0.16929 0.000001000.00000 74 D28 -0.00520 -0.00520 0.000001000.00000 75 D29 0.16862 0.16862 0.000001000.00000 76 D30 -0.05805 -0.05805 0.000001000.00000 77 D31 -0.05738 -0.05738 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01245 0.01245 0.000001000.00000 80 D34 0.00318 0.00318 0.000001000.00000 81 D35 -0.00318 -0.00318 0.000001000.00000 82 D36 0.00927 0.00927 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01245 -0.01245 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00927 -0.00927 0.000001000.00000 87 D41 0.05805 0.05805 0.000001000.00000 88 D42 0.05738 0.05738 0.000001000.00000 RFO step: Lambda0=5.038105004D-02 Lambda=-2.06410877D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.07326533 RMS(Int)= 0.00363434 Iteration 2 RMS(Cart)= 0.00417473 RMS(Int)= 0.00122867 Iteration 3 RMS(Cart)= 0.00002556 RMS(Int)= 0.00122854 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122854 ClnCor: largest displacement from symmetrization is 5.04D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60916 -0.01823 0.00000 0.00658 0.00630 2.61545 R2 2.04134 -0.00562 0.00000 -0.00416 -0.00416 2.03719 R3 2.04521 -0.00549 0.00000 -0.00614 -0.00614 2.03907 R4 2.60916 -0.01823 0.00000 0.00564 0.00630 2.61545 R5 2.04335 -0.01000 0.00000 -0.00515 -0.00515 2.03820 R6 4.75647 0.01827 0.00000 -0.14057 -0.15060 4.60587 R7 2.04134 -0.00562 0.00000 -0.00423 -0.00416 2.03719 R8 2.04521 -0.00549 0.00000 -0.00619 -0.00614 2.03907 R9 2.60916 -0.01823 0.00000 0.00564 0.00630 2.61545 R10 2.04521 -0.00549 0.00000 -0.00619 -0.00614 2.03907 R11 2.04134 -0.00562 0.00000 -0.00423 -0.00416 2.03719 R12 2.60916 -0.01823 0.00000 0.00658 0.00630 2.61545 R13 2.04335 -0.01000 0.00000 -0.00515 -0.00515 2.03820 R14 2.04521 -0.00549 0.00000 -0.00614 -0.00614 2.03907 R15 2.04134 -0.00562 0.00000 -0.00416 -0.00416 2.03719 R16 4.75647 0.01827 0.00000 -0.15061 -0.15060 4.60587 A1 2.10461 -0.00120 0.00000 0.01073 0.01100 2.11561 A2 2.08185 -0.00137 0.00000 0.00087 0.00169 2.08354 A3 1.99771 0.00440 0.00000 0.01183 0.00919 2.00690 A4 2.18096 0.00722 0.00000 -0.03792 -0.03904 2.14192 A5 2.04719 -0.00422 0.00000 0.01403 0.01292 2.06012 A6 2.04719 -0.00422 0.00000 0.01419 0.01292 2.06012 A7 1.50441 0.01324 0.00000 0.05920 0.06408 1.56849 A8 2.10461 -0.00120 0.00000 0.01121 0.01100 2.11561 A9 2.08185 -0.00137 0.00000 0.00121 0.00169 2.08354 A10 1.78164 0.00101 0.00000 -0.04438 -0.04596 1.73568 A11 1.84992 -0.01884 0.00000 -0.06760 -0.06871 1.78121 A12 1.99771 0.00440 0.00000 0.01226 0.00919 2.00690 A13 1.50441 0.01324 0.00000 0.05920 0.06408 1.56849 A14 1.84992 -0.01884 0.00000 -0.06760 -0.06871 1.78121 A15 1.78164 0.00101 0.00000 -0.04438 -0.04596 1.73568 A16 2.08185 -0.00137 0.00000 0.00121 0.00169 2.08354 A17 2.10461 -0.00120 0.00000 0.01121 0.01100 2.11561 A18 1.99771 0.00440 0.00000 0.01226 0.00919 2.00690 A19 2.18096 0.00722 0.00000 -0.03792 -0.03904 2.14192 A20 2.04719 -0.00422 0.00000 0.01419 0.01292 2.06012 A21 2.04719 -0.00422 0.00000 0.01403 0.01292 2.06012 A22 2.08185 -0.00137 0.00000 0.00087 0.00169 2.08354 A23 2.10461 -0.00120 0.00000 0.01073 0.01100 2.11561 A24 1.99771 0.00440 0.00000 0.01183 0.00919 2.00690 A25 1.50441 0.01324 0.00000 0.06115 0.06408 1.56849 A26 1.78164 0.00101 0.00000 -0.04369 -0.04596 1.73568 A27 1.84992 -0.01884 0.00000 -0.06759 -0.06871 1.78121 A28 1.50441 0.01324 0.00000 0.06115 0.06408 1.56849 A29 1.84992 -0.01884 0.00000 -0.06759 -0.06871 1.78121 A30 1.78164 0.00101 0.00000 -0.04369 -0.04596 1.73568 D1 2.80784 0.01568 0.00000 0.13655 0.13783 2.94567 D2 -0.47199 0.00450 0.00000 0.05288 0.05263 -0.41936 D3 0.15509 0.01026 0.00000 0.07927 0.08139 0.23648 D4 -3.12474 -0.00091 0.00000 -0.00439 -0.00381 -3.12855 D5 1.69875 -0.02460 0.00000 -0.12342 -0.12373 1.57502 D6 -2.80784 -0.01568 0.00000 -0.13949 -0.13783 -2.94567 D7 -0.15509 -0.01026 0.00000 -0.07919 -0.08139 -0.23648 D8 -1.30460 -0.01342 0.00000 -0.03974 -0.03853 -1.34313 D9 0.47199 -0.00450 0.00000 -0.05581 -0.05263 0.41936 D10 3.12474 0.00091 0.00000 0.00448 0.00381 3.12855 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.08387 -0.00082 0.00000 -0.01276 -0.01184 -2.09571 D13 2.10281 0.00159 0.00000 0.02170 0.02071 2.12351 D14 -2.10281 -0.00159 0.00000 -0.02170 -0.02071 -2.12351 D15 2.09651 -0.00242 0.00000 -0.03446 -0.03255 2.06396 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.08387 0.00082 0.00000 0.01276 0.01184 2.09571 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.09651 0.00242 0.00000 0.03446 0.03255 -2.06396 D20 -1.69875 0.02460 0.00000 0.12342 0.12373 -1.57502 D21 1.30460 0.01342 0.00000 0.03974 0.03853 1.34313 D22 0.15509 0.01026 0.00000 0.07919 0.08139 0.23648 D23 -3.12474 -0.00091 0.00000 -0.00448 -0.00381 -3.12855 D24 2.80784 0.01568 0.00000 0.13949 0.13783 2.94567 D25 -0.47199 0.00450 0.00000 0.05581 0.05263 -0.41936 D26 -0.15509 -0.01026 0.00000 -0.07927 -0.08139 -0.23648 D27 -2.80784 -0.01568 0.00000 -0.13655 -0.13783 -2.94567 D28 3.12474 0.00091 0.00000 0.00439 0.00381 3.12855 D29 0.47199 -0.00450 0.00000 -0.05288 -0.05263 0.41936 D30 -1.69875 0.02460 0.00000 0.12241 0.12373 -1.57502 D31 1.30460 0.01342 0.00000 0.03875 0.03853 1.34313 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08387 0.00082 0.00000 0.01298 0.01184 2.09571 D34 -2.10281 -0.00159 0.00000 -0.02164 -0.02071 -2.12351 D35 2.10281 0.00159 0.00000 0.02164 0.02071 2.12351 D36 -2.09651 0.00242 0.00000 0.03462 0.03255 -2.06396 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.08387 -0.00082 0.00000 -0.01298 -0.01184 -2.09571 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.09651 -0.00242 0.00000 -0.03462 -0.03255 2.06396 D41 1.69875 -0.02460 0.00000 -0.12241 -0.12373 1.57502 D42 -1.30460 -0.01342 0.00000 -0.03875 -0.03853 -1.34313 Item Value Threshold Converged? Maximum Force 0.024595 0.000450 NO RMS Force 0.010391 0.000300 NO Maximum Displacement 0.223952 0.001800 NO RMS Displacement 0.074704 0.001200 NO Predicted change in Energy=-2.729461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019292 -2.198356 -1.530511 2 6 0 -0.454965 -0.947334 -1.709520 3 6 0 -0.804745 0.148342 -0.939642 4 6 0 0.956602 -0.412664 0.648900 5 6 0 1.301767 -1.506871 -0.125140 6 6 0 0.742055 -2.759362 0.058031 7 1 0 -0.867620 -2.987678 -2.248927 8 1 0 0.425575 -0.872156 -2.327828 9 1 0 1.870066 -1.332240 -1.025056 10 1 0 0.179405 -2.961491 0.956295 11 1 0 1.149468 -3.630140 -0.429735 12 1 0 -1.907675 -2.296735 -0.926023 13 1 0 -0.489912 1.143650 -1.208711 14 1 0 -1.688453 0.101090 -0.322281 15 1 0 0.398627 -0.563666 1.560037 16 1 0 1.527176 0.501187 0.610482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384039 0.000000 3 C 2.429434 1.384039 0.000000 4 C 3.441320 2.800096 2.437322 0.000000 5 C 2.800096 2.430935 2.800096 1.384039 0.000000 6 C 2.437322 2.800096 3.441320 2.429434 1.384039 7 H 1.078033 2.150406 3.398941 4.284377 3.377795 8 H 2.117112 1.078567 2.117112 3.058436 2.454060 9 H 3.058436 2.454060 3.058436 2.117112 1.078567 10 H 2.864168 3.400856 3.772823 2.682358 2.131928 11 H 2.822275 3.377795 4.284377 3.398941 2.150406 12 H 1.079032 2.131928 2.682358 3.772823 3.400856 13 H 3.398941 2.150406 1.078033 2.822275 3.377795 14 H 2.682358 2.131928 1.079032 2.864168 3.400856 15 H 3.772823 3.400856 2.864168 1.079032 2.131928 16 H 4.284377 3.377795 2.822275 1.078033 2.150406 6 7 8 9 10 6 C 0.000000 7 H 2.822275 0.000000 8 H 3.058436 2.480728 0.000000 9 H 2.117112 3.425384 1.998861 0.000000 10 H 1.079032 3.372002 3.900178 3.072221 0.000000 11 H 1.078033 2.791212 3.425384 2.480728 1.819118 12 H 2.864168 1.819118 3.072221 3.900178 2.888066 13 H 4.284377 4.276983 2.480728 3.425384 4.689074 14 H 3.772823 3.731784 3.072221 3.900178 3.808287 15 H 2.682358 4.689074 3.900178 3.072221 2.482363 16 H 3.398941 5.107195 3.425384 2.480728 3.731784 11 12 13 14 15 11 H 0.000000 12 H 3.372002 0.000000 13 H 5.107195 3.731784 0.000000 14 H 4.689074 2.482363 1.819118 0.000000 15 H 3.731784 3.808287 3.372002 2.888066 0.000000 16 H 4.276983 4.689074 2.791212 3.372002 1.819118 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 1.214717 1.218661 -0.201905 2 6 0 0.000000 1.215468 0.461433 3 6 0 -1.214717 1.218661 -0.201905 4 6 0 -1.214717 -1.218661 -0.201905 5 6 0 0.000000 -1.215468 0.461433 6 6 0 1.214717 -1.218661 -0.201905 7 1 0 2.138491 1.395606 0.324864 8 1 0 0.000000 0.999431 1.518143 9 1 0 0.000000 -0.999431 1.518143 10 1 0 1.241181 -1.444033 -1.256806 11 1 0 2.138491 -1.395606 0.324864 12 1 0 1.241181 1.444033 -1.256806 13 1 0 -2.138491 1.395606 0.324864 14 1 0 -1.241181 1.444033 -1.256806 15 1 0 -1.241181 -1.444033 -1.256806 16 1 0 -2.138491 -1.395606 0.324864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342516 3.5214533 2.2921101 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 225.4478856568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A2) (A1) (B2) (A1) (A2) (B1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.562612163 A.U. after 12 cycles Convg = 0.2728D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010442029 0.008644670 0.000981798 2 6 -0.041077352 0.007024086 -0.012981490 3 6 0.008762125 -0.009729932 -0.003644696 4 6 -0.000193213 -0.006877567 -0.011721432 5 6 0.016391717 -0.011280390 0.038849326 6 6 0.001486691 0.011497036 -0.007094938 7 1 0.006024446 0.001700318 0.005720445 8 1 -0.011266394 0.002605692 -0.006257893 9 1 0.007262700 -0.003296010 0.010453324 10 1 -0.000820838 0.001879932 -0.004323986 11 1 -0.005090852 0.005240652 -0.004304338 12 1 0.004735067 0.000110321 0.000686833 13 1 0.005394654 -0.005188270 0.003985986 14 1 0.004612884 -0.001226107 0.000350338 15 1 -0.000943021 0.000543505 -0.004660481 16 1 -0.005720643 -0.001647936 -0.006038797 ------------------------------------------------------------------- Cartesian Forces: Max 0.041077352 RMS 0.010482476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018151973 RMS 0.007709306 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00625 0.01322 0.01773 0.01940 0.02241 Eigenvalues --- 0.03500 0.04443 0.04969 0.05690 0.05695 Eigenvalues --- 0.05735 0.05921 0.06405 0.07377 0.07516 Eigenvalues --- 0.07737 0.07800 0.07853 0.07994 0.08301 Eigenvalues --- 0.08518 0.09753 0.12813 0.15571 0.15596 Eigenvalues --- 0.16103 0.17648 0.32526 0.34433 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34441 0.34441 Eigenvalues --- 0.34483 0.34598 0.38546 0.40491 0.40920 Eigenvalues --- 0.42185 0.570041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D15 1 0.22244 0.22244 0.22004 0.22004 0.22004 D40 D16 D37 D33 D17 1 0.22004 0.21763 0.21763 0.20677 0.20677 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 0.04969 2 R2 0.00409 0.00409 -0.01590 0.01322 3 R3 0.00301 0.00301 0.00000 0.01773 4 R4 -0.05425 -0.05425 0.00000 0.01940 5 R5 0.00000 0.00000 -0.00290 0.02241 6 R6 0.57735 0.57735 0.00000 0.03500 7 R7 -0.00409 -0.00409 0.00000 0.04443 8 R8 -0.00301 -0.00301 0.00000 0.00625 9 R9 -0.05425 -0.05425 0.00000 0.05690 10 R10 -0.00301 -0.00301 -0.00818 0.05695 11 R11 -0.00409 -0.00409 0.00000 0.05735 12 R12 0.05425 0.05425 0.00000 0.05921 13 R13 0.00000 0.00000 0.00000 0.06405 14 R14 0.00301 0.00301 0.00310 0.07377 15 R15 0.00409 0.00409 0.00000 0.07516 16 R16 -0.57735 -0.57735 0.00000 0.07737 17 A1 -0.02659 -0.02659 0.00289 0.07800 18 A2 -0.01555 -0.01555 0.00000 0.07853 19 A3 -0.02158 -0.02158 0.00000 0.07994 20 A4 0.00000 0.00000 0.00000 0.08301 21 A5 -0.00945 -0.00945 0.00111 0.08518 22 A6 0.00945 0.00945 0.00000 0.09753 23 A7 -0.11042 -0.11042 0.00000 0.12813 24 A8 0.02659 0.02659 0.00000 0.15571 25 A9 0.01555 0.01555 0.00000 0.15596 26 A10 -0.03846 -0.03846 -0.01035 0.16103 27 A11 -0.00232 -0.00232 0.00000 0.17648 28 A12 0.02158 0.02158 0.00320 0.32526 29 A13 -0.11042 -0.11042 0.00000 0.34433 30 A14 -0.00232 -0.00232 0.00000 0.34436 31 A15 -0.03846 -0.03846 0.00000 0.34436 32 A16 0.01555 0.01555 -0.00154 0.34437 33 A17 0.02659 0.02659 0.00000 0.34440 34 A18 0.02158 0.02158 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00945 0.00945 -0.00486 0.34483 37 A21 -0.00945 -0.00945 0.00000 0.34598 38 A22 -0.01555 -0.01555 0.00000 0.38546 39 A23 -0.02659 -0.02659 0.00000 0.40491 40 A24 -0.02158 -0.02158 -0.00407 0.40920 41 A25 0.11042 0.11042 0.00000 0.42185 42 A26 0.03846 0.03846 -0.02829 0.57004 43 A27 0.00232 0.00232 0.000001000.00000 44 A28 0.11042 0.11042 0.000001000.00000 45 A29 0.00232 0.00232 0.000001000.00000 46 A30 0.03846 0.03846 0.000001000.00000 47 D1 -0.17053 -0.17053 0.000001000.00000 48 D2 -0.16939 -0.16939 0.000001000.00000 49 D3 0.00422 0.00422 0.000001000.00000 50 D4 0.00536 0.00536 0.000001000.00000 51 D5 -0.06030 -0.06030 0.000001000.00000 52 D6 -0.17053 -0.17053 0.000001000.00000 53 D7 0.00422 0.00422 0.000001000.00000 54 D8 -0.05916 -0.05916 0.000001000.00000 55 D9 -0.16939 -0.16939 0.000001000.00000 56 D10 0.00536 0.00536 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01137 0.01137 0.000001000.00000 59 D13 0.00182 0.00182 0.000001000.00000 60 D14 -0.00182 -0.00182 0.000001000.00000 61 D15 0.00956 0.00956 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01137 -0.01137 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.00956 -0.00956 0.000001000.00000 66 D20 0.06030 0.06030 0.000001000.00000 67 D21 0.05916 0.05916 0.000001000.00000 68 D22 -0.00422 -0.00422 0.000001000.00000 69 D23 -0.00536 -0.00536 0.000001000.00000 70 D24 0.17053 0.17053 0.000001000.00000 71 D25 0.16939 0.16939 0.000001000.00000 72 D26 -0.00422 -0.00422 0.000001000.00000 73 D27 0.17053 0.17053 0.000001000.00000 74 D28 -0.00536 -0.00536 0.000001000.00000 75 D29 0.16939 0.16939 0.000001000.00000 76 D30 -0.06030 -0.06030 0.000001000.00000 77 D31 -0.05916 -0.05916 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01137 0.01137 0.000001000.00000 80 D34 0.00182 0.00182 0.000001000.00000 81 D35 -0.00182 -0.00182 0.000001000.00000 82 D36 0.00956 0.00956 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01137 -0.01137 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.00956 -0.00956 0.000001000.00000 87 D41 0.06030 0.06030 0.000001000.00000 88 D42 0.05916 0.05916 0.000001000.00000 RFO step: Lambda0=4.968504760D-02 Lambda=-1.31312538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.06341714 RMS(Int)= 0.00230304 Iteration 2 RMS(Cart)= 0.00304435 RMS(Int)= 0.00064783 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00064777 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064777 ClnCor: largest displacement from symmetrization is 3.95D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61545 -0.01716 0.00000 -0.00743 -0.00759 2.60787 R2 2.03719 -0.00421 0.00000 -0.00430 -0.00430 2.03289 R3 2.03907 -0.00352 0.00000 -0.00397 -0.00397 2.03510 R4 2.61545 -0.01716 0.00000 -0.00818 -0.00759 2.60787 R5 2.03820 -0.00543 0.00000 -0.00052 -0.00052 2.03768 R6 4.60587 0.00856 0.00000 -0.16511 -0.17300 4.43287 R7 2.03719 -0.00421 0.00000 -0.00436 -0.00430 2.03289 R8 2.03907 -0.00352 0.00000 -0.00401 -0.00397 2.03510 R9 2.61545 -0.01716 0.00000 -0.00818 -0.00759 2.60787 R10 2.03907 -0.00352 0.00000 -0.00401 -0.00397 2.03510 R11 2.03719 -0.00421 0.00000 -0.00436 -0.00430 2.03289 R12 2.61545 -0.01716 0.00000 -0.00743 -0.00759 2.60787 R13 2.03820 -0.00543 0.00000 -0.00052 -0.00052 2.03768 R14 2.03907 -0.00352 0.00000 -0.00397 -0.00397 2.03510 R15 2.03719 -0.00421 0.00000 -0.00430 -0.00430 2.03289 R16 4.60587 0.00856 0.00000 -0.17300 -0.17300 4.43287 A1 2.11561 -0.00137 0.00000 -0.00052 -0.00057 2.11504 A2 2.08354 -0.00058 0.00000 -0.00187 -0.00095 2.08258 A3 2.00690 0.00278 0.00000 0.00899 0.00790 2.01481 A4 2.14192 0.00522 0.00000 -0.02579 -0.02677 2.11515 A5 2.06012 -0.00337 0.00000 0.00524 0.00415 2.06426 A6 2.06012 -0.00337 0.00000 0.00537 0.00415 2.06426 A7 1.56849 0.00993 0.00000 0.05886 0.06178 1.63027 A8 2.11561 -0.00137 0.00000 -0.00016 -0.00057 2.11504 A9 2.08354 -0.00058 0.00000 -0.00166 -0.00095 2.08258 A10 1.73568 0.00127 0.00000 -0.02142 -0.02190 1.71378 A11 1.78121 -0.01386 0.00000 -0.05805 -0.05848 1.72274 A12 2.00690 0.00278 0.00000 0.00928 0.00790 2.01481 A13 1.56849 0.00993 0.00000 0.05886 0.06178 1.63027 A14 1.78121 -0.01386 0.00000 -0.05805 -0.05848 1.72274 A15 1.73568 0.00127 0.00000 -0.02142 -0.02190 1.71378 A16 2.08354 -0.00058 0.00000 -0.00166 -0.00095 2.08258 A17 2.11561 -0.00137 0.00000 -0.00016 -0.00057 2.11504 A18 2.00690 0.00278 0.00000 0.00928 0.00790 2.01481 A19 2.14192 0.00522 0.00000 -0.02579 -0.02677 2.11515 A20 2.06012 -0.00337 0.00000 0.00537 0.00415 2.06426 A21 2.06012 -0.00337 0.00000 0.00524 0.00415 2.06426 A22 2.08354 -0.00058 0.00000 -0.00187 -0.00095 2.08258 A23 2.11561 -0.00137 0.00000 -0.00052 -0.00057 2.11504 A24 2.00690 0.00278 0.00000 0.00899 0.00790 2.01481 A25 1.56849 0.00993 0.00000 0.06037 0.06178 1.63027 A26 1.73568 0.00127 0.00000 -0.02090 -0.02190 1.71378 A27 1.78121 -0.01386 0.00000 -0.05801 -0.05848 1.72274 A28 1.56849 0.00993 0.00000 0.06037 0.06178 1.63027 A29 1.78121 -0.01386 0.00000 -0.05801 -0.05848 1.72274 A30 1.73568 0.00127 0.00000 -0.02090 -0.02190 1.71378 D1 2.94567 0.01069 0.00000 0.09626 0.09747 3.04314 D2 -0.41936 0.00219 0.00000 0.01758 0.01748 -0.40188 D3 0.23648 0.00781 0.00000 0.07655 0.07824 0.31472 D4 -3.12855 -0.00069 0.00000 -0.00213 -0.00174 -3.13029 D5 1.57502 -0.01815 0.00000 -0.10971 -0.11008 1.46494 D6 -2.94567 -0.01069 0.00000 -0.09859 -0.09747 -3.04314 D7 -0.23648 -0.00781 0.00000 -0.07649 -0.07824 -0.31472 D8 -1.34313 -0.00965 0.00000 -0.03102 -0.03009 -1.37323 D9 0.41936 -0.00219 0.00000 -0.01990 -0.01748 0.40188 D10 3.12855 0.00069 0.00000 0.00220 0.00174 3.13029 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09571 -0.00017 0.00000 -0.00571 -0.00498 -2.10069 D13 2.12351 0.00066 0.00000 0.00912 0.00896 2.13248 D14 -2.12351 -0.00066 0.00000 -0.00912 -0.00896 -2.13248 D15 2.06396 -0.00082 0.00000 -0.01484 -0.01394 2.05002 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09571 0.00017 0.00000 0.00571 0.00498 2.10069 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.06396 0.00082 0.00000 0.01484 0.01394 -2.05002 D20 -1.57502 0.01815 0.00000 0.10971 0.11008 -1.46494 D21 1.34313 0.00965 0.00000 0.03102 0.03009 1.37323 D22 0.23648 0.00781 0.00000 0.07649 0.07824 0.31472 D23 -3.12855 -0.00069 0.00000 -0.00220 -0.00174 -3.13029 D24 2.94567 0.01069 0.00000 0.09859 0.09747 3.04314 D25 -0.41936 0.00219 0.00000 0.01990 0.01748 -0.40188 D26 -0.23648 -0.00781 0.00000 -0.07655 -0.07824 -0.31472 D27 -2.94567 -0.01069 0.00000 -0.09626 -0.09747 -3.04314 D28 3.12855 0.00069 0.00000 0.00213 0.00174 3.13029 D29 0.41936 -0.00219 0.00000 -0.01758 -0.01748 0.40188 D30 -1.57502 0.01815 0.00000 0.10889 0.11008 -1.46494 D31 1.34313 0.00965 0.00000 0.03021 0.03009 1.37323 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09571 0.00017 0.00000 0.00587 0.00498 2.10069 D34 -2.12351 -0.00066 0.00000 -0.00910 -0.00896 -2.13248 D35 2.12351 0.00066 0.00000 0.00910 0.00896 2.13248 D36 -2.06396 0.00082 0.00000 0.01497 0.01394 -2.05002 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09571 -0.00017 0.00000 -0.00587 -0.00498 -2.10069 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.06396 -0.00082 0.00000 -0.01497 -0.01394 2.05002 D41 1.57502 -0.01815 0.00000 -0.10889 -0.11008 1.46494 D42 -1.34313 -0.00965 0.00000 -0.03021 -0.03009 -1.37323 Item Value Threshold Converged? Maximum Force 0.018152 0.000450 NO RMS Force 0.007709 0.000300 NO Maximum Displacement 0.165450 0.001800 NO RMS Displacement 0.064241 0.001200 NO Predicted change in Energy=-1.696760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983054 -2.196476 -1.499798 2 6 0 -0.475075 -0.936805 -1.744035 3 6 0 -0.770711 0.126101 -0.915002 4 6 0 0.924479 -0.413834 0.613874 5 6 0 1.338677 -1.514503 -0.108229 6 6 0 0.712136 -2.736411 0.029078 7 1 0 -0.827045 -3.004039 -2.193164 8 1 0 0.368919 -0.846526 -2.409046 9 1 0 1.957618 -1.352543 -0.976213 10 1 0 0.098433 -2.920111 0.894759 11 1 0 1.089692 -3.614539 -0.464477 12 1 0 -1.832342 -2.305140 -0.846589 13 1 0 -0.449574 1.124697 -1.153601 14 1 0 -1.616274 0.058194 -0.251531 15 1 0 0.314501 -0.556778 1.489816 16 1 0 1.467163 0.514197 0.575087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380024 0.000000 3 C 2.404463 1.380024 0.000000 4 C 3.359182 2.791412 2.345775 0.000000 5 C 2.791412 2.509838 2.791412 1.380024 0.000000 6 C 2.345775 2.791412 3.359182 2.404463 1.380024 7 H 1.075757 2.144541 3.381516 4.201959 3.355000 8 H 2.115875 1.078292 2.115875 3.103855 2.584643 9 H 3.103855 2.584643 3.103855 2.115875 1.078292 10 H 2.725282 3.350469 3.648294 2.653804 2.126011 11 H 2.716444 3.355000 4.201959 3.381516 2.144541 12 H 1.076931 2.126011 2.653804 3.648294 3.350469 13 H 3.381516 2.144541 1.075757 2.716444 3.355000 14 H 2.653804 2.126011 1.076931 2.725282 3.350469 15 H 3.648294 3.350469 2.725282 1.076931 2.126011 16 H 4.201959 3.355000 2.716444 1.075757 2.144541 6 7 8 9 10 6 C 0.000000 7 H 2.716444 0.000000 8 H 3.103855 2.476246 0.000000 9 H 2.115875 3.458722 2.198415 0.000000 10 H 1.076931 3.224720 3.909992 3.068285 0.000000 11 H 1.075757 2.652349 3.458722 2.476246 1.819985 12 H 2.725282 1.819985 3.068285 3.909992 2.671773 13 H 4.201959 4.274300 2.476246 3.458722 4.566898 14 H 3.648294 3.710807 3.068285 3.909992 3.622775 15 H 2.653804 4.566898 3.909992 3.068285 2.446656 16 H 3.381516 5.030367 3.458722 2.476246 3.710807 11 12 13 14 15 11 H 0.000000 12 H 3.224720 0.000000 13 H 5.030367 3.710807 0.000000 14 H 4.566898 2.446656 1.819985 0.000000 15 H 3.710807 3.622775 3.224720 2.671773 0.000000 16 H 4.274300 4.566898 2.652349 3.224720 1.819985 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 1.202231 1.172887 -0.202855 2 6 0 0.000000 1.254919 0.469734 3 6 0 -1.202231 1.172887 -0.202855 4 6 0 -1.202231 -1.172887 -0.202855 5 6 0 0.000000 -1.254919 0.469734 6 6 0 1.202231 -1.172887 -0.202855 7 1 0 2.137150 1.326174 0.306736 8 1 0 0.000000 1.099208 1.536724 9 1 0 0.000000 -1.099208 1.536724 10 1 0 1.223328 -1.335887 -1.267170 11 1 0 2.137150 -1.326174 0.306736 12 1 0 1.223328 1.335887 -1.267170 13 1 0 -2.137150 1.326174 0.306736 14 1 0 -1.223328 1.335887 -1.267170 15 1 0 -1.223328 -1.335887 -1.267170 16 1 0 -2.137150 -1.326174 0.306736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4843241 3.6247766 2.3575062 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 227.1981609093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.579312523 A.U. after 10 cycles Convg = 0.9927D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011065899 0.002268264 0.000241606 2 6 -0.030353199 0.003944790 -0.004645741 3 6 0.010495930 -0.003965996 -0.001328102 4 6 -0.000535020 -0.000452527 -0.011276813 5 6 0.007038245 -0.007964761 0.029077254 6 6 0.000034950 0.005781733 -0.009707104 7 1 0.003248536 0.001326332 0.002967212 8 1 -0.008996047 0.002039028 -0.004831702 9 1 0.005629772 -0.002619442 0.008359188 10 1 -0.000213285 0.000747994 -0.002582032 11 1 -0.002498307 0.003156759 -0.002215812 12 1 0.002690578 -0.000176915 0.000036935 13 1 0.002844119 -0.003097134 0.001853439 14 1 0.002677207 -0.000323164 0.000000111 15 1 -0.000226655 0.000601745 -0.002618856 16 1 -0.002902724 -0.001266707 -0.003329585 ------------------------------------------------------------------- Cartesian Forces: Max 0.030353199 RMS 0.007580085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013687567 RMS 0.005359550 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00613 0.01156 0.01699 0.01976 0.02348 Eigenvalues --- 0.03734 0.04266 0.04688 0.05659 0.05823 Eigenvalues --- 0.05935 0.06123 0.06756 0.07258 0.07488 Eigenvalues --- 0.07699 0.07748 0.07840 0.07869 0.08588 Eigenvalues --- 0.08875 0.09303 0.13548 0.15226 0.15257 Eigenvalues --- 0.16216 0.17894 0.32472 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34490 0.34598 0.38496 0.40396 0.41107 Eigenvalues --- 0.42603 0.568161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D19 1 0.22110 0.22110 0.21890 0.21890 0.21890 D36 D37 D16 D33 D17 1 0.21890 0.21669 0.21669 0.20784 0.20784 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9318 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.00029 0.00000 0.04266 2 R2 0.00409 0.00000 -0.02367 0.01156 3 R3 0.00301 0.00000 0.00000 0.01699 4 R4 -0.05423 -0.00029 0.00000 0.01976 5 R5 0.00000 0.00000 -0.00622 0.02348 6 R6 0.57742 0.46435 0.00000 0.03734 7 R7 -0.00409 0.00000 0.00000 0.00613 8 R8 -0.00301 0.00000 0.00000 0.04688 9 R9 -0.05423 -0.00029 0.00000 0.05659 10 R10 -0.00301 0.00000 0.00000 0.05823 11 R11 -0.00409 0.00000 -0.01147 0.05935 12 R12 0.05423 0.00029 0.00000 0.06123 13 R13 0.00000 0.00000 0.00000 0.06756 14 R14 0.00301 0.00000 0.00561 0.07258 15 R15 0.00409 0.00000 0.00000 0.07488 16 R16 -0.57742 -0.46435 0.00000 0.07699 17 A1 -0.02794 0.00684 0.00000 0.07748 18 A2 -0.01338 -0.03854 0.00126 0.07840 19 A3 -0.01983 -0.03207 0.00000 0.07869 20 A4 0.00000 0.00000 0.00000 0.08588 21 A5 -0.00945 0.01156 0.00214 0.08875 22 A6 0.00945 -0.01156 0.00000 0.09303 23 A7 -0.10967 -0.08918 0.00000 0.13548 24 A8 0.02794 -0.00684 0.00000 0.15226 25 A9 0.01338 0.03854 0.00000 0.15257 26 A10 -0.03831 -0.10402 -0.01365 0.16216 27 A11 -0.00304 0.03518 0.00000 0.17894 28 A12 0.01983 0.03207 0.00722 0.32472 29 A13 -0.10967 -0.08918 0.00000 0.34436 30 A14 -0.00304 0.03518 0.00000 0.34436 31 A15 -0.03831 -0.10402 0.00000 0.34436 32 A16 0.01338 0.03854 -0.00160 0.34438 33 A17 0.02794 -0.00684 0.00000 0.34441 34 A18 0.01983 0.03207 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00945 -0.01156 -0.00596 0.34490 37 A21 -0.00945 0.01156 0.00000 0.34598 38 A22 -0.01338 -0.03854 0.00000 0.38496 39 A23 -0.02794 0.00684 0.00000 0.40396 40 A24 -0.01983 -0.03207 0.00105 0.41107 41 A25 0.10967 0.08918 0.00000 0.42603 42 A26 0.03831 0.10402 -0.03850 0.56816 43 A27 0.00304 -0.03518 0.000001000.00000 44 A28 0.10967 0.08918 0.000001000.00000 45 A29 0.00304 -0.03518 0.000001000.00000 46 A30 0.03831 0.10402 0.000001000.00000 47 D1 -0.17074 -0.23060 0.000001000.00000 48 D2 -0.16914 -0.23255 0.000001000.00000 49 D3 0.00401 -0.04542 0.000001000.00000 50 D4 0.00560 -0.04737 0.000001000.00000 51 D5 -0.06146 -0.04998 0.000001000.00000 52 D6 -0.17074 -0.23060 0.000001000.00000 53 D7 0.00401 -0.04542 0.000001000.00000 54 D8 -0.05987 -0.05193 0.000001000.00000 55 D9 -0.16914 -0.23255 0.000001000.00000 56 D10 0.00560 -0.04737 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.01007 -0.02612 0.000001000.00000 59 D13 -0.00035 -0.04225 0.000001000.00000 60 D14 0.00035 0.04225 0.000001000.00000 61 D15 0.01041 0.01613 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.01007 0.02612 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01041 -0.01613 0.000001000.00000 66 D20 0.06146 0.04998 0.000001000.00000 67 D21 0.05987 0.05193 0.000001000.00000 68 D22 -0.00401 0.04542 0.000001000.00000 69 D23 -0.00560 0.04737 0.000001000.00000 70 D24 0.17074 0.23060 0.000001000.00000 71 D25 0.16914 0.23255 0.000001000.00000 72 D26 -0.00401 0.04542 0.000001000.00000 73 D27 0.17074 0.23060 0.000001000.00000 74 D28 -0.00560 0.04737 0.000001000.00000 75 D29 0.16914 0.23255 0.000001000.00000 76 D30 -0.06146 -0.04998 0.000001000.00000 77 D31 -0.05987 -0.05193 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01007 -0.02612 0.000001000.00000 80 D34 -0.00035 -0.04225 0.000001000.00000 81 D35 0.00035 0.04225 0.000001000.00000 82 D36 0.01041 0.01613 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.01007 0.02612 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01041 -0.01613 0.000001000.00000 87 D41 0.06146 0.04998 0.000001000.00000 88 D42 0.05987 0.05193 0.000001000.00000 RFO step: Lambda0=4.266266223D-02 Lambda=-2.28641617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06180421 RMS(Int)= 0.00198315 Iteration 2 RMS(Cart)= 0.00290350 RMS(Int)= 0.00041518 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00041514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041514 ClnCor: largest displacement from symmetrization is 1.48D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60787 -0.00854 0.00000 0.00050 0.00050 2.60836 R2 2.03289 -0.00244 0.00000 -0.00353 -0.00353 2.02936 R3 2.03510 -0.00208 0.00000 -0.00329 -0.00329 2.03181 R4 2.60787 -0.00854 0.00000 0.00050 0.00050 2.60836 R5 2.03768 -0.00389 0.00000 0.00003 0.00003 2.03771 R6 4.43287 0.00438 0.00000 -0.17354 -0.17354 4.25934 R7 2.03289 -0.00244 0.00000 -0.00353 -0.00353 2.02936 R8 2.03510 -0.00208 0.00000 -0.00329 -0.00329 2.03181 R9 2.60787 -0.00854 0.00000 0.00050 0.00050 2.60836 R10 2.03510 -0.00208 0.00000 -0.00329 -0.00329 2.03181 R11 2.03289 -0.00244 0.00000 -0.00353 -0.00353 2.02936 R12 2.60787 -0.00854 0.00000 0.00050 0.00050 2.60836 R13 2.03768 -0.00389 0.00000 0.00003 0.00003 2.03771 R14 2.03510 -0.00208 0.00000 -0.00329 -0.00329 2.03181 R15 2.03289 -0.00244 0.00000 -0.00353 -0.00353 2.02936 R16 4.43287 0.00438 0.00000 -0.17354 -0.17354 4.25934 A1 2.11504 -0.00108 0.00000 -0.00096 -0.00132 2.11372 A2 2.08258 -0.00012 0.00000 -0.00152 -0.00050 2.08208 A3 2.01481 0.00141 0.00000 0.00355 0.00290 2.01770 A4 2.11515 0.00594 0.00000 -0.01218 -0.01269 2.10246 A5 2.06426 -0.00366 0.00000 -0.00190 -0.00249 2.06177 A6 2.06426 -0.00366 0.00000 -0.00190 -0.00249 2.06177 A7 1.63027 0.00723 0.00000 0.05959 0.05972 1.68999 A8 2.11504 -0.00108 0.00000 -0.00096 -0.00132 2.11372 A9 2.08258 -0.00012 0.00000 -0.00152 -0.00050 2.08208 A10 1.71378 0.00202 0.00000 -0.00613 -0.00649 1.70729 A11 1.72274 -0.01024 0.00000 -0.05910 -0.05918 1.66355 A12 2.01481 0.00141 0.00000 0.00355 0.00290 2.01770 A13 1.63027 0.00723 0.00000 0.05959 0.05972 1.68999 A14 1.72274 -0.01024 0.00000 -0.05910 -0.05918 1.66355 A15 1.71378 0.00202 0.00000 -0.00613 -0.00649 1.70729 A16 2.08258 -0.00012 0.00000 -0.00152 -0.00050 2.08208 A17 2.11504 -0.00108 0.00000 -0.00096 -0.00132 2.11372 A18 2.01481 0.00141 0.00000 0.00355 0.00290 2.01770 A19 2.11515 0.00594 0.00000 -0.01218 -0.01269 2.10246 A20 2.06426 -0.00366 0.00000 -0.00190 -0.00249 2.06177 A21 2.06426 -0.00366 0.00000 -0.00190 -0.00249 2.06177 A22 2.08258 -0.00012 0.00000 -0.00152 -0.00050 2.08208 A23 2.11504 -0.00108 0.00000 -0.00096 -0.00132 2.11372 A24 2.01481 0.00141 0.00000 0.00355 0.00290 2.01770 A25 1.63027 0.00723 0.00000 0.05959 0.05972 1.68999 A26 1.71378 0.00202 0.00000 -0.00613 -0.00649 1.70729 A27 1.72274 -0.01024 0.00000 -0.05910 -0.05918 1.66355 A28 1.63027 0.00723 0.00000 0.05959 0.05972 1.68999 A29 1.72274 -0.01024 0.00000 -0.05910 -0.05918 1.66355 A30 1.71378 0.00202 0.00000 -0.00613 -0.00649 1.70729 D1 3.04314 0.00693 0.00000 0.07506 0.07494 3.11807 D2 -0.40188 0.00113 0.00000 0.01503 0.01501 -0.38687 D3 0.31472 0.00602 0.00000 0.07126 0.07127 0.38600 D4 -3.13029 0.00022 0.00000 0.01123 0.01134 -3.11895 D5 1.46494 -0.01369 0.00000 -0.10519 -0.10509 1.35985 D6 -3.04314 -0.00693 0.00000 -0.07506 -0.07494 -3.11807 D7 -0.31472 -0.00602 0.00000 -0.07126 -0.07127 -0.38600 D8 -1.37323 -0.00789 0.00000 -0.04516 -0.04516 -1.41839 D9 0.40188 -0.00113 0.00000 -0.01503 -0.01501 0.38687 D10 3.13029 -0.00022 0.00000 -0.01123 -0.01134 3.11895 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10069 0.00021 0.00000 -0.00172 -0.00072 -2.10141 D13 2.13248 0.00072 0.00000 0.01040 0.01074 2.14321 D14 -2.13248 -0.00072 0.00000 -0.01040 -0.01074 -2.14321 D15 2.05002 -0.00051 0.00000 -0.01212 -0.01146 2.03856 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10069 -0.00021 0.00000 0.00172 0.00072 2.10141 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.05002 0.00051 0.00000 0.01212 0.01146 -2.03856 D20 -1.46494 0.01369 0.00000 0.10519 0.10509 -1.35985 D21 1.37323 0.00789 0.00000 0.04516 0.04516 1.41839 D22 0.31472 0.00602 0.00000 0.07126 0.07127 0.38600 D23 -3.13029 0.00022 0.00000 0.01123 0.01134 -3.11895 D24 3.04314 0.00693 0.00000 0.07506 0.07494 3.11807 D25 -0.40188 0.00113 0.00000 0.01503 0.01501 -0.38687 D26 -0.31472 -0.00602 0.00000 -0.07126 -0.07127 -0.38600 D27 -3.04314 -0.00693 0.00000 -0.07506 -0.07494 -3.11807 D28 3.13029 -0.00022 0.00000 -0.01123 -0.01134 3.11895 D29 0.40188 -0.00113 0.00000 -0.01503 -0.01501 0.38687 D30 -1.46494 0.01369 0.00000 0.10519 0.10509 -1.35985 D31 1.37323 0.00789 0.00000 0.04516 0.04516 1.41839 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10069 -0.00021 0.00000 0.00172 0.00072 2.10141 D34 -2.13248 -0.00072 0.00000 -0.01040 -0.01074 -2.14321 D35 2.13248 0.00072 0.00000 0.01040 0.01074 2.14321 D36 -2.05002 0.00051 0.00000 0.01212 0.01146 -2.03856 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10069 0.00021 0.00000 -0.00172 -0.00072 -2.10141 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.05002 -0.00051 0.00000 -0.01212 -0.01146 2.03856 D41 1.46494 -0.01369 0.00000 -0.10519 -0.10509 1.35985 D42 -1.37323 -0.00789 0.00000 -0.04516 -0.04516 -1.41839 Item Value Threshold Converged? Maximum Force 0.013688 0.000450 NO RMS Force 0.005360 0.000300 NO Maximum Displacement 0.155442 0.001800 NO RMS Displacement 0.061818 0.001200 NO Predicted change in Energy=-1.171183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946658 -2.202597 -1.471865 2 6 0 -0.503323 -0.928836 -1.765426 3 6 0 -0.735039 0.112068 -0.889061 4 6 0 0.893788 -0.406730 0.579963 5 6 0 1.362734 -1.523195 -0.082446 6 6 0 0.682169 -2.721394 -0.002840 7 1 0 -0.790909 -3.015669 -2.155895 8 1 0 0.293614 -0.820834 -2.483739 9 1 0 2.039874 -1.377036 -0.908803 10 1 0 0.018186 -2.895307 0.824755 11 1 0 1.049109 -3.601733 -0.496400 12 1 0 -1.754580 -2.330664 -0.774086 13 1 0 -0.413618 1.111094 -1.116828 14 1 0 -1.538484 0.032966 -0.178953 15 1 0 0.234282 -0.531677 1.419887 16 1 0 1.426399 0.525030 0.542667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380286 0.000000 3 C 2.396271 1.380286 0.000000 4 C 3.289738 2.779454 2.253944 0.000000 5 C 2.779454 2.582219 2.779454 1.380286 0.000000 6 C 2.253944 2.779454 3.289738 2.396271 1.380286 7 H 1.073891 2.142438 3.375015 4.138802 3.341384 8 H 2.114576 1.078307 2.114576 3.149280 2.720760 9 H 3.149280 2.720760 3.149280 2.114576 1.078307 10 H 2.585582 3.293633 3.542431 2.649456 2.124504 11 H 2.625300 3.341384 4.138802 3.375015 2.142438 12 H 1.075190 2.124504 2.649456 3.542431 3.293633 13 H 3.375015 2.142438 1.073891 2.625300 3.341384 14 H 2.649456 2.124504 1.075190 2.585582 3.293633 15 H 3.542431 3.293633 2.585582 1.075190 2.124504 16 H 4.138802 3.341384 2.625300 1.073891 2.142438 6 7 8 9 10 6 C 0.000000 7 H 2.625300 0.000000 8 H 3.149280 2.470014 0.000000 9 H 2.114576 3.500526 2.416445 0.000000 10 H 1.075190 3.090857 3.914771 3.065550 0.000000 11 H 1.073891 2.546185 3.500526 2.470014 1.818596 12 H 2.585582 1.818596 3.065550 3.914771 2.453123 13 H 4.138802 4.272257 2.470014 3.500526 4.472968 14 H 3.542431 3.709628 3.065550 3.914771 3.464887 15 H 2.649456 4.472968 3.914771 3.065550 2.446963 16 H 3.375015 4.973453 3.500526 2.470014 3.709628 11 12 13 14 15 11 H 0.000000 12 H 3.090857 0.000000 13 H 4.973453 3.709628 0.000000 14 H 4.472968 2.446963 1.818596 0.000000 15 H 3.709628 3.464887 3.090857 2.453123 0.000000 16 H 4.272257 4.472968 2.546185 3.090857 1.818596 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 1.198135 1.126972 -0.199839 2 6 0 0.000000 1.291109 0.465533 3 6 0 -1.198135 1.126972 -0.199839 4 6 0 -1.198135 -1.126972 -0.199839 5 6 0 0.000000 -1.291109 0.465533 6 6 0 1.198135 -1.126972 -0.199839 7 1 0 2.136128 1.273092 0.302217 8 1 0 0.000000 1.208223 1.540650 9 1 0 0.000000 -1.208223 1.540650 10 1 0 1.223481 -1.226561 -1.270107 11 1 0 2.136128 -1.273092 0.302217 12 1 0 1.223481 1.226561 -1.270107 13 1 0 -2.136128 1.273092 0.302217 14 1 0 -1.223481 1.226561 -1.270107 15 1 0 -1.223481 -1.226561 -1.270107 16 1 0 -2.136128 -1.273092 0.302217 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5082352 3.7358590 2.4083300 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 228.6592703698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.590757597 A.U. after 10 cycles Convg = 0.8911D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010665408 0.001049455 0.000107786 2 6 -0.021737964 0.001890581 0.000384527 3 6 0.010315374 -0.002779185 -0.000856217 4 6 -0.000576684 0.000690045 -0.010679662 5 6 0.001233307 -0.005425999 0.021102103 6 6 -0.000226649 0.004518685 -0.009715659 7 1 0.001079137 0.000948290 0.000593816 8 1 -0.007554775 0.001608539 -0.003645301 9 1 0.004304892 -0.002168884 0.007050822 10 1 0.000822150 -0.000162442 -0.000465991 11 1 -0.000291885 0.001384974 -0.000642696 12 1 0.000348363 -0.000011536 -0.000893295 13 1 0.000875010 -0.001284432 0.000031645 14 1 0.000383271 0.000370281 -0.000797158 15 1 0.000857057 0.000219375 -0.000369854 16 1 -0.000496012 -0.000847748 -0.001204867 ------------------------------------------------------------------- Cartesian Forces: Max 0.021737964 RMS 0.005721346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009749784 RMS 0.003751626 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00605 0.01581 0.01609 0.02007 0.02459 Eigenvalues --- 0.03916 0.04199 0.04946 0.05547 0.05854 Eigenvalues --- 0.06221 0.06261 0.06812 0.07000 0.07131 Eigenvalues --- 0.07873 0.07910 0.07914 0.07964 0.08875 Eigenvalues --- 0.08905 0.09171 0.14337 0.14939 0.14948 Eigenvalues --- 0.16215 0.18265 0.32351 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34494 0.34598 0.38450 0.40362 0.41035 Eigenvalues --- 0.42514 0.564961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21984 0.21984 0.21756 0.21756 0.21756 D36 D16 D37 D17 D33 1 0.21756 0.21528 0.21528 0.20863 0.20863 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9031 Tangent TS vect // Eig F Eigenval 1 R1 0.05411 0.00046 0.00000 0.04199 2 R2 0.00410 0.00000 -0.01653 0.01581 3 R3 0.00301 0.00000 0.00000 0.01609 4 R4 -0.05411 -0.00046 0.00000 0.02007 5 R5 0.00000 0.00000 -0.00681 0.02459 6 R6 0.57839 0.43757 0.00000 0.03916 7 R7 -0.00410 0.00000 0.00000 0.00605 8 R8 -0.00301 0.00000 0.00000 0.04946 9 R9 -0.05411 -0.00046 0.00000 0.05547 10 R10 -0.00301 0.00000 0.00000 0.05854 11 R11 -0.00410 0.00000 0.00000 0.06221 12 R12 0.05411 0.00046 -0.00616 0.06261 13 R13 0.00000 0.00000 0.00000 0.06812 14 R14 0.00301 0.00000 0.00419 0.07000 15 R15 0.00410 0.00000 0.00000 0.07131 16 R16 -0.57839 -0.43757 0.00000 0.07873 17 A1 -0.03072 0.02130 0.00000 0.07910 18 A2 -0.01154 -0.04572 0.00000 0.07914 19 A3 -0.01849 -0.03634 -0.00079 0.07964 20 A4 0.00000 0.00000 0.00000 0.08875 21 A5 -0.00902 0.01411 0.00000 0.08905 22 A6 0.00902 -0.01411 0.00138 0.09171 23 A7 -0.10918 -0.08446 0.00000 0.14337 24 A8 0.03072 -0.02130 0.00000 0.14939 25 A9 0.01154 0.04572 0.00000 0.14948 26 A10 -0.03882 -0.10628 -0.00887 0.16215 27 A11 -0.00289 0.04168 0.00000 0.18265 28 A12 0.01849 0.03634 0.00588 0.32351 29 A13 -0.10918 -0.08446 0.00000 0.34436 30 A14 -0.00289 0.04168 0.00000 0.34436 31 A15 -0.03882 -0.10628 0.00000 0.34436 32 A16 0.01154 0.04572 -0.00059 0.34438 33 A17 0.03072 -0.02130 0.00000 0.34441 34 A18 0.01849 0.03634 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00902 -0.01411 -0.00244 0.34494 37 A21 -0.00902 0.01411 0.00000 0.34598 38 A22 -0.01154 -0.04572 0.00000 0.38450 39 A23 -0.03072 0.02130 0.00000 0.40362 40 A24 -0.01849 -0.03634 0.00308 0.41035 41 A25 0.10918 0.08446 0.00000 0.42514 42 A26 0.03882 0.10628 0.02705 0.56496 43 A27 0.00289 -0.04168 0.000001000.00000 44 A28 0.10918 0.08446 0.000001000.00000 45 A29 0.00289 -0.04168 0.000001000.00000 46 A30 0.03882 0.10628 0.000001000.00000 47 D1 -0.17023 -0.23507 0.000001000.00000 48 D2 -0.16839 -0.23794 0.000001000.00000 49 D3 0.00428 -0.05609 0.000001000.00000 50 D4 0.00611 -0.05896 0.000001000.00000 51 D5 -0.06107 -0.04724 0.000001000.00000 52 D6 -0.17023 -0.23507 0.000001000.00000 53 D7 0.00428 -0.05609 0.000001000.00000 54 D8 -0.05923 -0.05011 0.000001000.00000 55 D9 -0.16839 -0.23794 0.000001000.00000 56 D10 0.00611 -0.05896 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00820 -0.03977 0.000001000.00000 59 D13 -0.00342 -0.06692 0.000001000.00000 60 D14 0.00342 0.06692 0.000001000.00000 61 D15 0.01162 0.02714 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00820 0.03977 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01162 -0.02714 0.000001000.00000 66 D20 0.06107 0.04724 0.000001000.00000 67 D21 0.05923 0.05011 0.000001000.00000 68 D22 -0.00428 0.05609 0.000001000.00000 69 D23 -0.00611 0.05896 0.000001000.00000 70 D24 0.17023 0.23507 0.000001000.00000 71 D25 0.16839 0.23794 0.000001000.00000 72 D26 -0.00428 0.05609 0.000001000.00000 73 D27 0.17023 0.23507 0.000001000.00000 74 D28 -0.00611 0.05896 0.000001000.00000 75 D29 0.16839 0.23794 0.000001000.00000 76 D30 -0.06107 -0.04724 0.000001000.00000 77 D31 -0.05923 -0.05011 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00820 -0.03977 0.000001000.00000 80 D34 -0.00342 -0.06692 0.000001000.00000 81 D35 0.00342 0.06692 0.000001000.00000 82 D36 0.01162 0.02714 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00820 0.03977 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01162 -0.02714 0.000001000.00000 87 D41 0.06107 0.04724 0.000001000.00000 88 D42 0.05923 0.05011 0.000001000.00000 RFO step: Lambda0=4.199067734D-02 Lambda=-1.32280001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.05995262 RMS(Int)= 0.00217496 Iteration 2 RMS(Cart)= 0.00325090 RMS(Int)= 0.00043808 Iteration 3 RMS(Cart)= 0.00000932 RMS(Int)= 0.00043804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043804 ClnCor: largest displacement from symmetrization is 2.79D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60836 -0.00529 0.00000 0.00063 0.00063 2.60899 R2 2.02936 -0.00094 0.00000 -0.00145 -0.00145 2.02791 R3 2.03181 -0.00084 0.00000 -0.00149 -0.00149 2.03033 R4 2.60836 -0.00529 0.00000 0.00063 0.00063 2.60899 R5 2.03771 -0.00299 0.00000 0.00073 0.00073 2.03843 R6 4.25934 0.00389 0.00000 -0.17762 -0.17762 4.08172 R7 2.02936 -0.00094 0.00000 -0.00145 -0.00145 2.02791 R8 2.03181 -0.00084 0.00000 -0.00149 -0.00149 2.03033 R9 2.60836 -0.00529 0.00000 0.00063 0.00063 2.60899 R10 2.03181 -0.00084 0.00000 -0.00149 -0.00149 2.03033 R11 2.02936 -0.00094 0.00000 -0.00145 -0.00145 2.02791 R12 2.60836 -0.00529 0.00000 0.00063 0.00063 2.60899 R13 2.03771 -0.00299 0.00000 0.00073 0.00073 2.03843 R14 2.03181 -0.00084 0.00000 -0.00149 -0.00149 2.03033 R15 2.02936 -0.00094 0.00000 -0.00145 -0.00145 2.02791 R16 4.25934 0.00389 0.00000 -0.17762 -0.17762 4.08172 A1 2.11372 -0.00107 0.00000 -0.00569 -0.00681 2.10691 A2 2.08208 -0.00006 0.00000 -0.00430 -0.00355 2.07853 A3 2.01770 0.00063 0.00000 -0.00202 -0.00215 2.01555 A4 2.10246 0.00494 0.00000 -0.01136 -0.01190 2.09056 A5 2.06177 -0.00295 0.00000 -0.00229 -0.00264 2.05913 A6 2.06177 -0.00295 0.00000 -0.00229 -0.00264 2.05913 A7 1.68999 0.00470 0.00000 0.06280 0.06233 1.75233 A8 2.11372 -0.00107 0.00000 -0.00569 -0.00681 2.10691 A9 2.08208 -0.00006 0.00000 -0.00430 -0.00355 2.07853 A10 1.70729 0.00268 0.00000 0.01146 0.01144 1.71873 A11 1.66355 -0.00639 0.00000 -0.04710 -0.04685 1.61671 A12 2.01770 0.00063 0.00000 -0.00202 -0.00215 2.01555 A13 1.68999 0.00470 0.00000 0.06280 0.06233 1.75233 A14 1.66355 -0.00639 0.00000 -0.04710 -0.04685 1.61671 A15 1.70729 0.00268 0.00000 0.01146 0.01144 1.71873 A16 2.08208 -0.00006 0.00000 -0.00430 -0.00355 2.07853 A17 2.11372 -0.00107 0.00000 -0.00569 -0.00681 2.10691 A18 2.01770 0.00063 0.00000 -0.00202 -0.00215 2.01555 A19 2.10246 0.00494 0.00000 -0.01136 -0.01190 2.09056 A20 2.06177 -0.00295 0.00000 -0.00229 -0.00264 2.05913 A21 2.06177 -0.00295 0.00000 -0.00229 -0.00264 2.05913 A22 2.08208 -0.00006 0.00000 -0.00430 -0.00355 2.07853 A23 2.11372 -0.00107 0.00000 -0.00569 -0.00681 2.10691 A24 2.01770 0.00063 0.00000 -0.00202 -0.00215 2.01555 A25 1.68999 0.00470 0.00000 0.06280 0.06233 1.75233 A26 1.70729 0.00268 0.00000 0.01146 0.01144 1.71873 A27 1.66355 -0.00639 0.00000 -0.04710 -0.04685 1.61671 A28 1.68999 0.00470 0.00000 0.06280 0.06233 1.75233 A29 1.66355 -0.00639 0.00000 -0.04710 -0.04685 1.61671 A30 1.70729 0.00268 0.00000 0.01146 0.01144 1.71873 D1 3.11807 0.00378 0.00000 0.05810 0.05827 -3.10684 D2 -0.38687 0.00017 0.00000 0.00894 0.00907 -0.37780 D3 0.38600 0.00505 0.00000 0.09223 0.09221 0.47821 D4 -3.11895 0.00145 0.00000 0.04308 0.04301 -3.07594 D5 1.35985 -0.00975 0.00000 -0.11107 -0.11111 1.24874 D6 -3.11807 -0.00378 0.00000 -0.05810 -0.05827 3.10684 D7 -0.38600 -0.00505 0.00000 -0.09223 -0.09221 -0.47821 D8 -1.41839 -0.00615 0.00000 -0.06191 -0.06191 -1.48030 D9 0.38687 -0.00017 0.00000 -0.00894 -0.00907 0.37780 D10 3.11895 -0.00145 0.00000 -0.04308 -0.04301 3.07594 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.10141 0.00046 0.00000 0.00232 0.00323 -2.09818 D13 2.14321 0.00064 0.00000 0.01187 0.01284 2.15605 D14 -2.14321 -0.00064 0.00000 -0.01187 -0.01284 -2.15605 D15 2.03856 -0.00018 0.00000 -0.00954 -0.00961 2.02895 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.10141 -0.00046 0.00000 -0.00232 -0.00323 2.09818 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.03856 0.00018 0.00000 0.00954 0.00961 -2.02895 D20 -1.35985 0.00975 0.00000 0.11107 0.11111 -1.24874 D21 1.41839 0.00615 0.00000 0.06191 0.06191 1.48030 D22 0.38600 0.00505 0.00000 0.09223 0.09221 0.47821 D23 -3.11895 0.00145 0.00000 0.04308 0.04301 -3.07594 D24 3.11807 0.00378 0.00000 0.05810 0.05827 -3.10684 D25 -0.38687 0.00017 0.00000 0.00894 0.00907 -0.37780 D26 -0.38600 -0.00505 0.00000 -0.09223 -0.09221 -0.47821 D27 -3.11807 -0.00378 0.00000 -0.05810 -0.05827 3.10684 D28 3.11895 -0.00145 0.00000 -0.04308 -0.04301 3.07594 D29 0.38687 -0.00017 0.00000 -0.00894 -0.00907 0.37780 D30 -1.35985 0.00975 0.00000 0.11107 0.11111 -1.24874 D31 1.41839 0.00615 0.00000 0.06191 0.06191 1.48030 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10141 -0.00046 0.00000 -0.00232 -0.00323 2.09818 D34 -2.14321 -0.00064 0.00000 -0.01187 -0.01284 -2.15605 D35 2.14321 0.00064 0.00000 0.01187 0.01284 2.15605 D36 -2.03856 0.00018 0.00000 0.00954 0.00961 -2.02895 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.10141 0.00046 0.00000 0.00232 0.00323 -2.09818 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.03856 -0.00018 0.00000 -0.00954 -0.00961 2.02895 D41 1.35985 -0.00975 0.00000 -0.11107 -0.11111 1.24874 D42 -1.41839 -0.00615 0.00000 -0.06191 -0.06191 -1.48030 Item Value Threshold Converged? Maximum Force 0.009750 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.187236 0.001800 NO RMS Displacement 0.059791 0.001200 NO Predicted change in Energy=-7.599273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908454 -2.209060 -1.444401 2 6 0 -0.540109 -0.921656 -1.780586 3 6 0 -0.697508 0.098243 -0.863451 4 6 0 0.863395 -0.398920 0.544313 5 6 0 1.381039 -1.533561 -0.047920 6 6 0 0.652449 -2.706223 -0.036637 7 1 0 -0.763297 -3.018471 -2.133877 8 1 0 0.194533 -0.792616 -2.559833 9 1 0 2.125347 -1.407600 -0.818450 10 1 0 -0.050307 -2.876955 0.757924 11 1 0 1.026208 -3.588446 -0.519938 12 1 0 -1.682474 -2.357093 -0.714113 13 1 0 -0.386905 1.098464 -1.097284 14 1 0 -1.465571 0.015376 -0.116755 15 1 0 0.166597 -0.504486 1.355282 16 1 0 1.402600 0.528489 0.516654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380618 0.000000 3 C 2.388650 1.380618 0.000000 4 C 3.220410 2.765544 2.159951 0.000000 5 C 2.765544 2.658452 2.765544 1.380618 0.000000 6 C 2.159951 2.765544 3.220410 2.388650 1.380618 7 H 1.073123 2.138050 3.366336 4.084223 3.339813 8 H 2.113547 1.078692 2.113547 3.199703 2.875153 9 H 3.199703 2.875153 3.199703 2.113547 1.078692 10 H 2.456163 3.241471 3.449570 2.649743 2.121990 11 H 2.549559 3.339813 4.084223 3.366336 2.138050 12 H 1.074403 2.121990 2.649743 3.449570 3.241471 13 H 3.366336 2.138050 1.073123 2.549559 3.339813 14 H 2.649743 2.121990 1.074403 2.456163 3.241471 15 H 3.449570 3.241471 2.456163 1.074403 2.121990 16 H 4.084223 3.339813 2.549559 1.073123 2.138050 6 7 8 9 10 6 C 0.000000 7 H 2.549559 0.000000 8 H 3.199703 2.460347 0.000000 9 H 2.113547 3.559427 2.671828 0.000000 10 H 1.074403 2.981760 3.925802 3.062258 0.000000 11 H 1.073123 2.476287 3.559427 2.460347 1.816050 12 H 2.456163 1.816050 3.062258 3.925802 2.258566 13 H 4.084223 4.262083 2.460347 3.559427 4.399892 14 H 3.449570 3.710283 3.062258 3.925802 3.336707 15 H 2.649743 4.399892 3.925802 3.062258 2.456114 16 H 3.366336 4.929234 3.559427 2.460347 3.710283 11 12 13 14 15 11 H 0.000000 12 H 2.981760 0.000000 13 H 4.929234 3.710283 0.000000 14 H 4.399892 2.456114 1.816050 0.000000 15 H 3.710283 3.336707 2.981760 2.258566 0.000000 16 H 4.262083 4.399892 2.476287 2.981760 1.816050 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 1.194325 1.079976 -0.193688 2 6 0 0.000000 1.329226 0.452507 3 6 0 -1.194325 1.079976 -0.193688 4 6 0 -1.194325 -1.079976 -0.193688 5 6 0 0.000000 -1.329226 0.452507 6 6 0 1.194325 -1.079976 -0.193688 7 1 0 2.131041 1.238144 0.305450 8 1 0 0.000000 1.335914 1.531178 9 1 0 0.000000 -1.335914 1.531178 10 1 0 1.228057 -1.129283 -1.266429 11 1 0 2.131041 -1.238144 0.305450 12 1 0 1.228057 1.129283 -1.266429 13 1 0 -2.131041 1.238144 0.305450 14 1 0 -1.228057 1.129283 -1.266429 15 1 0 -1.228057 -1.129283 -1.266429 16 1 0 -2.131041 -1.238144 0.305450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476342 3.8407837 2.4513665 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 230.1369724957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.598055387 A.U. after 10 cycles Convg = 0.9173D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006817725 -0.000626794 -0.001601079 2 6 -0.011870323 0.000395320 0.002740122 3 6 0.006887096 0.000131985 -0.001410028 4 6 0.001065908 0.001986092 -0.006660103 5 6 -0.001921848 -0.002773369 0.011712559 6 6 0.000996537 0.001227313 -0.006851154 7 1 -0.000598639 0.000457599 -0.000673444 8 1 -0.006260547 0.001086559 -0.002042147 9 1 0.002563535 -0.001723999 0.005916210 10 1 0.002125992 -0.000930927 0.001178999 11 1 0.000813229 0.000007904 0.000599907 12 1 -0.001514836 0.000228713 -0.002104630 13 1 -0.000638443 0.000022232 -0.000783064 14 1 -0.001439820 0.001049237 -0.001898032 15 1 0.002201008 -0.000110403 0.001385597 16 1 0.000773426 -0.000427462 0.000490287 ------------------------------------------------------------------- Cartesian Forces: Max 0.011870323 RMS 0.003579953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005962573 RMS 0.002419984 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00598 0.01502 0.01693 0.02036 0.02581 Eigenvalues --- 0.04084 0.04103 0.05156 0.05435 0.06012 Eigenvalues --- 0.06305 0.06428 0.06734 0.06746 0.06952 Eigenvalues --- 0.07992 0.08080 0.08121 0.08159 0.08570 Eigenvalues --- 0.09331 0.09528 0.14663 0.14683 0.15218 Eigenvalues --- 0.16287 0.18691 0.32195 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34598 0.38435 0.40369 0.41009 Eigenvalues --- 0.42361 0.560391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21875 0.21875 0.21616 0.21616 0.21616 D36 D16 D37 D17 D33 1 0.21616 0.21357 0.21357 0.20950 0.20950 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8492 Tangent TS vect // Eig F Eigenval 1 R1 0.05386 0.00045 0.00000 0.04103 2 R2 0.00410 0.00000 0.00000 0.01502 3 R3 0.00301 0.00000 -0.00867 0.01693 4 R4 -0.05386 -0.00045 0.00000 0.02036 5 R5 0.00000 0.00000 -0.00412 0.02581 6 R6 0.57969 0.39243 0.00000 0.04084 7 R7 -0.00410 0.00000 0.00000 0.00598 8 R8 -0.00301 0.00000 0.00000 0.05156 9 R9 -0.05386 -0.00045 0.00000 0.05435 10 R10 -0.00301 0.00000 0.00000 0.06012 11 R11 -0.00410 0.00000 0.00000 0.06305 12 R12 0.05386 0.00045 -0.00059 0.06428 13 R13 0.00000 0.00000 0.00000 0.06734 14 R14 0.00301 0.00000 0.00000 0.06746 15 R15 0.00410 0.00000 0.00058 0.06952 16 R16 -0.57969 -0.39243 0.00000 0.07992 17 A1 -0.03598 0.03756 0.00000 0.08080 18 A2 -0.01164 -0.05638 0.00000 0.08121 19 A3 -0.01858 -0.04131 0.00010 0.08159 20 A4 0.00000 0.00000 0.00000 0.08570 21 A5 -0.00825 0.01625 0.00000 0.09331 22 A6 0.00825 -0.01625 0.00184 0.09528 23 A7 -0.10916 -0.07643 0.00000 0.14663 24 A8 0.03598 -0.03756 0.00000 0.14683 25 A9 0.01164 0.05638 0.00000 0.15218 26 A10 -0.03974 -0.10795 -0.00418 0.16287 27 A11 -0.00268 0.05329 0.00000 0.18691 28 A12 0.01858 0.04131 0.00565 0.32195 29 A13 -0.10916 -0.07643 0.00000 0.34436 30 A14 -0.00268 0.05329 0.00000 0.34436 31 A15 -0.03974 -0.10795 0.00000 0.34436 32 A16 0.01164 0.05638 -0.00058 0.34439 33 A17 0.03598 -0.03756 0.00000 0.34441 34 A18 0.01858 0.04131 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00825 -0.01625 -0.00059 0.34495 37 A21 -0.00825 0.01625 0.00000 0.34598 38 A22 -0.01164 -0.05638 0.00000 0.38435 39 A23 -0.03598 0.03756 0.00000 0.40369 40 A24 -0.01858 -0.04131 0.00757 0.41009 41 A25 0.10916 0.07643 0.00000 0.42361 42 A26 0.03974 0.10795 0.01765 0.56039 43 A27 0.00268 -0.05329 0.000001000.00000 44 A28 0.10916 0.07643 0.000001000.00000 45 A29 0.00268 -0.05329 0.000001000.00000 46 A30 0.03974 0.10795 0.000001000.00000 47 D1 -0.16887 -0.23900 0.000001000.00000 48 D2 -0.16695 -0.24278 0.000001000.00000 49 D3 0.00456 -0.07490 0.000001000.00000 50 D4 0.00648 -0.07868 0.000001000.00000 51 D5 -0.06005 -0.04204 0.000001000.00000 52 D6 -0.16887 -0.23900 0.000001000.00000 53 D7 0.00456 -0.07490 0.000001000.00000 54 D8 -0.05813 -0.04582 0.000001000.00000 55 D9 -0.16695 -0.24278 0.000001000.00000 56 D10 0.00648 -0.07868 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 0.00614 -0.05854 0.000001000.00000 59 D13 -0.00733 -0.09722 0.000001000.00000 60 D14 0.00733 0.09722 0.000001000.00000 61 D15 0.01346 0.03868 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 -0.00614 0.05854 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 -0.01346 -0.03868 0.000001000.00000 66 D20 0.06005 0.04204 0.000001000.00000 67 D21 0.05813 0.04582 0.000001000.00000 68 D22 -0.00456 0.07490 0.000001000.00000 69 D23 -0.00648 0.07868 0.000001000.00000 70 D24 0.16887 0.23900 0.000001000.00000 71 D25 0.16695 0.24278 0.000001000.00000 72 D26 -0.00456 0.07490 0.000001000.00000 73 D27 0.16887 0.23900 0.000001000.00000 74 D28 -0.00648 0.07868 0.000001000.00000 75 D29 0.16695 0.24278 0.000001000.00000 76 D30 -0.06005 -0.04204 0.000001000.00000 77 D31 -0.05813 -0.04582 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00614 -0.05854 0.000001000.00000 80 D34 -0.00733 -0.09722 0.000001000.00000 81 D35 0.00733 0.09722 0.000001000.00000 82 D36 0.01346 0.03868 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 -0.00614 0.05854 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 -0.01346 -0.03868 0.000001000.00000 87 D41 0.06005 0.04204 0.000001000.00000 88 D42 0.05813 0.04582 0.000001000.00000 RFO step: Lambda0=4.103415207D-02 Lambda=-4.92775651D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04117602 RMS(Int)= 0.00150907 Iteration 2 RMS(Cart)= 0.00211777 RMS(Int)= 0.00051017 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00051017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051017 ClnCor: largest displacement from symmetrization is 3.69D-07 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60899 -0.00130 0.00000 0.00730 0.00730 2.61629 R2 2.02791 0.00001 0.00000 0.00068 0.00068 2.02859 R3 2.03033 -0.00037 0.00000 -0.00114 -0.00114 2.02919 R4 2.60899 -0.00130 0.00000 0.00730 0.00730 2.61629 R5 2.03843 -0.00266 0.00000 0.00048 0.00048 2.03892 R6 4.08172 0.00596 0.00000 -0.12531 -0.12531 3.95641 R7 2.02791 0.00001 0.00000 0.00068 0.00068 2.02859 R8 2.03033 -0.00037 0.00000 -0.00114 -0.00114 2.02919 R9 2.60899 -0.00130 0.00000 0.00730 0.00730 2.61629 R10 2.03033 -0.00037 0.00000 -0.00114 -0.00114 2.02919 R11 2.02791 0.00001 0.00000 0.00068 0.00068 2.02859 R12 2.60899 -0.00130 0.00000 0.00730 0.00730 2.61629 R13 2.03843 -0.00266 0.00000 0.00048 0.00048 2.03892 R14 2.03033 -0.00037 0.00000 -0.00114 -0.00114 2.02919 R15 2.02791 0.00001 0.00000 0.00068 0.00068 2.02859 R16 4.08172 0.00596 0.00000 -0.12531 -0.12531 3.95641 A1 2.10691 -0.00079 0.00000 -0.00931 -0.01081 2.09609 A2 2.07853 -0.00032 0.00000 -0.00986 -0.01049 2.06804 A3 2.01555 0.00001 0.00000 -0.01149 -0.01211 2.00344 A4 2.09056 0.00514 0.00000 -0.00168 -0.00216 2.08841 A5 2.05913 -0.00272 0.00000 -0.00311 -0.00303 2.05610 A6 2.05913 -0.00272 0.00000 -0.00311 -0.00303 2.05610 A7 1.75233 0.00184 0.00000 0.04722 0.04637 1.79870 A8 2.10691 -0.00079 0.00000 -0.00931 -0.01081 2.09609 A9 2.07853 -0.00032 0.00000 -0.00986 -0.01049 2.06804 A10 1.71873 0.00272 0.00000 0.02491 0.02528 1.74400 A11 1.61671 -0.00210 0.00000 -0.00253 -0.00210 1.61460 A12 2.01555 0.00001 0.00000 -0.01149 -0.01211 2.00344 A13 1.75233 0.00184 0.00000 0.04722 0.04637 1.79870 A14 1.61671 -0.00210 0.00000 -0.00253 -0.00210 1.61460 A15 1.71873 0.00272 0.00000 0.02491 0.02528 1.74400 A16 2.07853 -0.00032 0.00000 -0.00986 -0.01049 2.06804 A17 2.10691 -0.00079 0.00000 -0.00931 -0.01081 2.09609 A18 2.01555 0.00001 0.00000 -0.01149 -0.01211 2.00344 A19 2.09056 0.00514 0.00000 -0.00168 -0.00216 2.08841 A20 2.05913 -0.00272 0.00000 -0.00311 -0.00303 2.05610 A21 2.05913 -0.00272 0.00000 -0.00311 -0.00303 2.05610 A22 2.07853 -0.00032 0.00000 -0.00986 -0.01049 2.06804 A23 2.10691 -0.00079 0.00000 -0.00931 -0.01081 2.09609 A24 2.01555 0.00001 0.00000 -0.01149 -0.01211 2.00344 A25 1.75233 0.00184 0.00000 0.04722 0.04637 1.79870 A26 1.71873 0.00272 0.00000 0.02491 0.02528 1.74400 A27 1.61671 -0.00210 0.00000 -0.00253 -0.00210 1.61460 A28 1.75233 0.00184 0.00000 0.04722 0.04637 1.79870 A29 1.61671 -0.00210 0.00000 -0.00253 -0.00210 1.61460 A30 1.71873 0.00272 0.00000 0.02491 0.02528 1.74400 D1 -3.10684 0.00117 0.00000 0.02930 0.02986 -3.07698 D2 -0.37780 -0.00031 0.00000 0.00770 0.00807 -0.36973 D3 0.47821 0.00397 0.00000 0.11037 0.11013 0.58834 D4 -3.07594 0.00248 0.00000 0.08878 0.08834 -2.98759 D5 1.24874 -0.00543 0.00000 -0.08808 -0.08832 1.16042 D6 3.10684 -0.00117 0.00000 -0.02930 -0.02986 3.07698 D7 -0.47821 -0.00397 0.00000 -0.11037 -0.11013 -0.58834 D8 -1.48030 -0.00395 0.00000 -0.06649 -0.06654 -1.54684 D9 0.37780 0.00031 0.00000 -0.00770 -0.00807 0.36973 D10 3.07594 -0.00248 0.00000 -0.08878 -0.08834 2.98759 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09818 0.00054 0.00000 0.00319 0.00344 -2.09474 D13 2.15605 0.00058 0.00000 0.01227 0.01297 2.16902 D14 -2.15605 -0.00058 0.00000 -0.01227 -0.01297 -2.16902 D15 2.02895 -0.00004 0.00000 -0.00907 -0.00953 2.01942 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09818 -0.00054 0.00000 -0.00319 -0.00344 2.09474 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.02895 0.00004 0.00000 0.00907 0.00953 -2.01942 D20 -1.24874 0.00543 0.00000 0.08808 0.08832 -1.16042 D21 1.48030 0.00395 0.00000 0.06649 0.06654 1.54684 D22 0.47821 0.00397 0.00000 0.11037 0.11013 0.58834 D23 -3.07594 0.00248 0.00000 0.08878 0.08834 -2.98759 D24 -3.10684 0.00117 0.00000 0.02930 0.02986 -3.07698 D25 -0.37780 -0.00031 0.00000 0.00770 0.00807 -0.36973 D26 -0.47821 -0.00397 0.00000 -0.11037 -0.11013 -0.58834 D27 3.10684 -0.00117 0.00000 -0.02930 -0.02986 3.07698 D28 3.07594 -0.00248 0.00000 -0.08878 -0.08834 2.98759 D29 0.37780 0.00031 0.00000 -0.00770 -0.00807 0.36973 D30 -1.24874 0.00543 0.00000 0.08808 0.08832 -1.16042 D31 1.48030 0.00395 0.00000 0.06649 0.06654 1.54684 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09818 -0.00054 0.00000 -0.00319 -0.00344 2.09474 D34 -2.15605 -0.00058 0.00000 -0.01227 -0.01297 -2.16902 D35 2.15605 0.00058 0.00000 0.01227 0.01297 2.16902 D36 -2.02895 0.00004 0.00000 0.00907 0.00953 -2.01942 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09818 0.00054 0.00000 0.00319 0.00344 -2.09474 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.02895 -0.00004 0.00000 -0.00907 -0.00953 2.01942 D41 1.24874 -0.00543 0.00000 -0.08808 -0.08832 1.16042 D42 -1.48030 -0.00395 0.00000 -0.06649 -0.06654 -1.54684 Item Value Threshold Converged? Maximum Force 0.005963 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.186232 0.001800 NO RMS Displacement 0.041015 0.001200 NO Predicted change in Energy=-2.894465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880693 -2.218501 -1.427646 2 6 0 -0.574940 -0.916877 -1.786921 3 6 0 -0.669289 0.093812 -0.845435 4 6 0 0.843695 -0.388089 0.519112 5 6 0 1.390146 -1.542776 -0.014628 6 6 0 0.632291 -2.700402 -0.063100 7 1 0 -0.753163 -3.016182 -2.134615 8 1 0 0.095983 -0.768755 -2.618816 9 1 0 2.193229 -1.436749 -0.727330 10 1 0 -0.072672 -2.884497 0.725684 11 1 0 1.027215 -3.583250 -0.528910 12 1 0 -1.653619 -2.380949 -0.700157 13 1 0 -0.377287 1.095100 -1.099446 14 1 0 -1.433695 0.024558 -0.094481 15 1 0 0.147252 -0.478990 1.331361 16 1 0 1.403090 0.528032 0.506259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384482 0.000000 3 C 2.393837 1.384482 0.000000 4 C 3.180218 2.758610 2.093642 0.000000 5 C 2.758610 2.719252 2.758610 1.384482 0.000000 6 C 2.093642 2.758610 3.180218 2.393837 1.384482 7 H 1.073482 2.135354 3.367653 4.061908 3.355449 8 H 2.115312 1.078947 2.115312 3.248164 3.009279 9 H 3.248164 3.009279 3.248164 2.115312 1.078947 10 H 2.394427 3.230633 3.419750 2.667293 2.118516 11 H 2.512046 3.355449 4.061908 3.367653 2.135354 12 H 1.073799 2.118516 2.667293 3.419750 3.230633 13 H 3.367653 2.135354 1.073482 2.512046 3.355449 14 H 2.667293 2.118516 1.073799 2.394427 3.230633 15 H 3.419750 3.230633 2.394427 1.073799 2.118516 16 H 4.061908 3.355449 2.512046 1.073482 2.135354 6 7 8 9 10 6 C 0.000000 7 H 2.512046 0.000000 8 H 3.248164 2.450801 0.000000 9 H 2.115312 3.627159 2.902133 0.000000 10 H 1.073799 2.943080 3.961122 3.056391 0.000000 11 H 1.073482 2.463656 3.627159 2.450801 1.808871 12 H 2.394427 1.808871 3.056391 3.961122 2.187688 13 H 4.061908 4.256230 2.450801 3.627159 4.388745 14 H 3.419750 3.724429 3.056391 3.961122 3.314763 15 H 2.667293 4.388745 3.961122 3.056391 2.490316 16 H 3.367653 4.917834 3.627159 2.450801 3.724429 11 12 13 14 15 11 H 0.000000 12 H 2.943080 0.000000 13 H 4.917834 3.724429 0.000000 14 H 4.388745 2.490316 1.808871 0.000000 15 H 3.724429 3.314763 2.943080 2.187688 0.000000 16 H 4.256230 4.388745 2.463656 2.943080 1.808871 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 -1.196918 1.046821 0.186287 2 6 0 0.000000 1.359626 -0.435267 3 6 0 1.196918 1.046821 0.186287 4 6 0 1.196918 -1.046821 0.186287 5 6 0 0.000000 -1.359626 -0.435267 6 6 0 -1.196918 -1.046821 0.186287 7 1 0 -2.128115 1.231828 -0.314722 8 1 0 0.000000 1.451066 -1.510333 9 1 0 0.000000 -1.451066 -1.510333 10 1 0 -1.245158 -1.093844 1.257970 11 1 0 -2.128115 -1.231828 -0.314722 12 1 0 -1.245158 1.093844 1.257970 13 1 0 2.128115 1.231828 -0.314722 14 1 0 1.245158 1.093844 1.257970 15 1 0 1.245158 -1.093844 1.257970 16 1 0 2.128115 -1.231828 -0.314722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588980 3.8955223 2.4601800 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 230.6413222405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601173642 A.U. after 12 cycles Convg = 0.2575D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001184023 0.001202880 -0.004371934 2 6 -0.004141569 -0.000500295 0.003490798 3 6 0.001148139 0.000810381 -0.004470761 4 6 0.004429967 -0.000234915 -0.001510911 5 6 -0.003270588 -0.000777711 0.004276329 6 6 0.004465851 0.000157585 -0.001412084 7 1 -0.000572857 0.000256878 -0.000902236 8 1 -0.004046407 0.000398901 -0.000115006 9 1 0.000420963 -0.001024001 0.003914073 10 1 0.000880516 -0.000737797 0.001213347 11 1 0.000960829 -0.000231616 0.000480981 12 1 -0.001427562 -0.000002651 -0.000868287 13 1 -0.000568990 0.000299177 -0.000891585 14 1 -0.001367544 0.000653824 -0.000702995 15 1 0.000940534 -0.000081322 0.001378639 16 1 0.000964696 -0.000189317 0.000491632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004470761 RMS 0.002021341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006775533 RMS 0.001655322 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00594 0.01415 0.01729 0.02045 0.02682 Eigenvalues --- 0.04010 0.04211 0.05281 0.05356 0.06119 Eigenvalues --- 0.06177 0.06421 0.06596 0.06745 0.07012 Eigenvalues --- 0.07932 0.08186 0.08234 0.08255 0.08565 Eigenvalues --- 0.09742 0.09827 0.14541 0.14582 0.15889 Eigenvalues --- 0.16366 0.19052 0.31977 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34441 0.34441 0.34441 Eigenvalues --- 0.34498 0.34598 0.38441 0.40434 0.40781 Eigenvalues --- 0.42217 0.552181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21790 0.21790 0.21501 0.21501 0.21501 D36 D16 D37 D17 D33 1 0.21501 0.21211 0.21211 0.21004 0.21004 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05346 -0.00326 0.00000 0.00594 2 R2 0.00410 0.00000 0.00000 0.01415 3 R3 0.00301 0.00000 0.00297 0.01729 4 R4 -0.05346 0.00326 0.00000 0.02045 5 R5 0.00000 0.00000 -0.00099 0.02682 6 R6 0.58132 0.00000 0.00000 0.04010 7 R7 -0.00410 0.00000 0.00000 0.04211 8 R8 -0.00301 0.00000 0.00000 0.05281 9 R9 -0.05346 -0.00326 0.00000 0.05356 10 R10 -0.00301 0.00000 -0.00153 0.06119 11 R11 -0.00410 0.00000 0.00000 0.06177 12 R12 0.05346 0.00326 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00301 0.00000 0.00000 0.06745 15 R15 0.00410 0.00000 -0.00173 0.07012 16 R16 -0.58132 0.00000 0.00000 0.07932 17 A1 -0.04253 0.01155 0.00000 0.08186 18 A2 -0.01522 -0.00963 0.00000 0.08234 19 A3 -0.02107 0.00129 0.00109 0.08255 20 A4 0.00000 0.00000 0.00000 0.08565 21 A5 -0.00730 -0.00534 0.00000 0.09742 22 A6 0.00730 0.00534 0.00163 0.09827 23 A7 -0.10930 0.00970 0.00000 0.14541 24 A8 0.04253 -0.01155 0.00000 0.14582 25 A9 0.01522 0.00963 0.00000 0.15889 26 A10 -0.04125 0.01013 -0.00189 0.16366 27 A11 -0.00251 -0.01355 0.00000 0.19052 28 A12 0.02107 -0.00129 0.00398 0.31977 29 A13 -0.10930 -0.00970 0.00000 0.34436 30 A14 -0.00251 0.01355 0.00000 0.34436 31 A15 -0.04125 -0.01013 0.00000 0.34436 32 A16 0.01522 -0.00963 0.00054 0.34440 33 A17 0.04253 0.01155 0.00000 0.34441 34 A18 0.02107 0.00129 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00730 -0.00534 0.00077 0.34498 37 A21 -0.00730 0.00534 0.00000 0.34598 38 A22 -0.01522 0.00963 0.00000 0.38441 39 A23 -0.04253 -0.01155 0.00000 0.40434 40 A24 -0.02107 -0.00129 0.00585 0.40781 41 A25 0.10930 -0.00970 0.00000 0.42217 42 A26 0.04125 -0.01013 0.01295 0.55218 43 A27 0.00251 0.01355 0.000001000.00000 44 A28 0.10930 0.00970 0.000001000.00000 45 A29 0.00251 -0.01355 0.000001000.00000 46 A30 0.04125 0.01013 0.000001000.00000 47 D1 -0.16662 -0.08419 0.000001000.00000 48 D2 -0.16484 -0.08288 0.000001000.00000 49 D3 0.00447 -0.09119 0.000001000.00000 50 D4 0.00625 -0.08989 0.000001000.00000 51 D5 -0.05827 -0.09830 0.000001000.00000 52 D6 -0.16662 -0.08419 0.000001000.00000 53 D7 0.00447 -0.09119 0.000001000.00000 54 D8 -0.05648 -0.09699 0.000001000.00000 55 D9 -0.16484 -0.08288 0.000001000.00000 56 D10 0.00625 -0.08989 0.000001000.00000 57 D11 0.00000 0.20218 0.000001000.00000 58 D12 0.00504 0.21004 0.000001000.00000 59 D13 -0.01051 0.20715 0.000001000.00000 60 D14 0.01051 0.20715 0.000001000.00000 61 D15 0.01555 0.21501 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 -0.00504 0.21004 0.000001000.00000 64 D18 0.00000 0.21790 0.000001000.00000 65 D19 -0.01555 0.21501 0.000001000.00000 66 D20 0.05827 -0.09830 0.000001000.00000 67 D21 0.05648 -0.09699 0.000001000.00000 68 D22 -0.00447 -0.09119 0.000001000.00000 69 D23 -0.00625 -0.08989 0.000001000.00000 70 D24 0.16662 -0.08419 0.000001000.00000 71 D25 0.16484 -0.08288 0.000001000.00000 72 D26 -0.00447 -0.09119 0.000001000.00000 73 D27 0.16662 -0.08419 0.000001000.00000 74 D28 -0.00625 -0.08989 0.000001000.00000 75 D29 0.16484 -0.08288 0.000001000.00000 76 D30 -0.05827 -0.09830 0.000001000.00000 77 D31 -0.05648 -0.09699 0.000001000.00000 78 D32 0.00000 0.20218 0.000001000.00000 79 D33 0.00504 0.21004 0.000001000.00000 80 D34 -0.01051 0.20715 0.000001000.00000 81 D35 0.01051 0.20715 0.000001000.00000 82 D36 0.01555 0.21501 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 -0.00504 0.21004 0.000001000.00000 85 D39 0.00000 0.21790 0.000001000.00000 86 D40 -0.01555 0.21501 0.000001000.00000 87 D41 0.05827 -0.09830 0.000001000.00000 88 D42 0.05648 -0.09699 0.000001000.00000 RFO step: Lambda0=5.935123634D-03 Lambda=-1.09433308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661880 RMS(Int)= 0.00022460 Iteration 2 RMS(Cart)= 0.00024703 RMS(Int)= 0.00011215 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011215 ClnCor: largest displacement from symmetrization is 6.65D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61629 -0.00125 0.00000 0.00180 0.00141 2.61770 R2 2.02859 0.00034 0.00000 0.00133 0.00133 2.02992 R3 2.02919 0.00044 0.00000 0.00178 0.00460 2.03378 R4 2.61629 -0.00125 0.00000 0.00174 0.00141 2.61770 R5 2.03892 -0.00237 0.00000 -0.00131 -0.00131 2.03760 R6 3.95641 0.00678 0.00000 -0.01479 -0.01437 3.94204 R7 2.02859 0.00034 0.00000 0.00133 0.00133 2.02992 R8 2.02919 0.00044 0.00000 0.00178 0.00460 2.03378 R9 2.61629 -0.00125 0.00000 0.00180 0.00141 2.61770 R10 2.02919 0.00044 0.00000 0.00178 0.00460 2.03378 R11 2.02859 0.00034 0.00000 0.00133 0.00133 2.02992 R12 2.61629 -0.00125 0.00000 0.00174 0.00141 2.61770 R13 2.03892 -0.00237 0.00000 -0.00131 -0.00131 2.03760 R14 2.02919 0.00044 0.00000 0.00178 0.00460 2.03378 R15 2.02859 0.00034 0.00000 0.00133 0.00133 2.02992 R16 3.95641 0.00678 0.00000 -0.01479 -0.01437 3.94204 A1 2.09609 -0.00061 0.00000 -0.00832 -0.00862 2.08747 A2 2.06804 -0.00012 0.00000 -0.00397 -0.00586 2.06218 A3 2.00344 -0.00005 0.00000 -0.00686 -0.00460 1.99884 A4 2.08841 0.00413 0.00000 0.00412 0.00509 2.09349 A5 2.05610 -0.00202 0.00000 -0.00084 -0.00142 2.05468 A6 2.05610 -0.00202 0.00000 -0.00093 -0.00142 2.05468 A7 1.79870 0.00016 0.00000 0.01153 0.01145 1.81015 A8 2.09609 -0.00061 0.00000 -0.00813 -0.00862 2.08747 A9 2.06804 -0.00012 0.00000 -0.00413 -0.00586 2.06218 A10 1.74400 0.00190 0.00000 0.01232 0.01208 1.75609 A11 1.61460 -0.00051 0.00000 0.01420 0.01323 1.62783 A12 2.00344 -0.00005 0.00000 -0.00684 -0.00460 1.99884 A13 1.79870 0.00016 0.00000 0.01169 0.01145 1.81015 A14 1.61460 -0.00051 0.00000 0.01397 0.01323 1.62783 A15 1.74400 0.00190 0.00000 0.01248 0.01208 1.75609 A16 2.06804 -0.00012 0.00000 -0.00397 -0.00586 2.06218 A17 2.09609 -0.00061 0.00000 -0.00832 -0.00862 2.08747 A18 2.00344 -0.00005 0.00000 -0.00686 -0.00460 1.99884 A19 2.08841 0.00413 0.00000 0.00412 0.00509 2.09349 A20 2.05610 -0.00202 0.00000 -0.00084 -0.00142 2.05468 A21 2.05610 -0.00202 0.00000 -0.00093 -0.00142 2.05468 A22 2.06804 -0.00012 0.00000 -0.00413 -0.00586 2.06218 A23 2.09609 -0.00061 0.00000 -0.00813 -0.00862 2.08747 A24 2.00344 -0.00005 0.00000 -0.00684 -0.00460 1.99884 A25 1.79870 0.00016 0.00000 0.01169 0.01145 1.81015 A26 1.74400 0.00190 0.00000 0.01248 0.01208 1.75609 A27 1.61460 -0.00051 0.00000 0.01397 0.01323 1.62783 A28 1.79870 0.00016 0.00000 0.01153 0.01145 1.81015 A29 1.61460 -0.00051 0.00000 0.01420 0.01323 1.62783 A30 1.74400 0.00190 0.00000 0.01232 0.01208 1.75609 D1 -3.07698 0.00019 0.00000 0.00593 0.00650 -3.07048 D2 -0.36973 -0.00014 0.00000 0.01153 0.01177 -0.35796 D3 0.58834 0.00184 0.00000 0.04801 0.04600 0.63434 D4 -2.98759 0.00151 0.00000 0.05361 0.05127 -2.93632 D5 1.16042 -0.00239 0.00000 -0.02421 -0.02552 1.13489 D6 3.07698 -0.00019 0.00000 -0.00454 -0.00650 3.07048 D7 -0.58834 -0.00184 0.00000 -0.04651 -0.04600 -0.63434 D8 -1.54684 -0.00206 0.00000 -0.02983 -0.03079 -1.57762 D9 0.36973 0.00014 0.00000 -0.01016 -0.01177 0.35796 D10 2.98759 -0.00151 0.00000 -0.05213 -0.05127 2.93632 D11 0.00000 0.00000 0.00000 -0.00166 0.00000 0.00000 D12 -2.09474 0.00025 0.00000 -0.00378 -0.00013 -2.09487 D13 2.16902 0.00015 0.00000 -0.00142 -0.00012 2.16891 D14 -2.16902 -0.00015 0.00000 -0.00199 0.00012 -2.16891 D15 2.01942 0.00010 0.00000 -0.00410 -0.00001 2.01940 D16 0.00000 0.00000 0.00000 -0.00175 0.00000 0.00000 D17 2.09474 -0.00025 0.00000 0.00032 0.00013 2.09487 D18 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D19 -2.01942 -0.00010 0.00000 0.00056 0.00001 -2.01940 D20 -1.16042 0.00239 0.00000 0.02583 0.02552 -1.13489 D21 1.54684 0.00206 0.00000 0.03143 0.03079 1.57762 D22 0.58834 0.00184 0.00000 0.04801 0.04600 0.63434 D23 -2.98759 0.00151 0.00000 0.05361 0.05127 -2.93632 D24 -3.07698 0.00019 0.00000 0.00593 0.00650 -3.07048 D25 -0.36973 -0.00014 0.00000 0.01153 0.01177 -0.35796 D26 -0.58834 -0.00184 0.00000 -0.04651 -0.04600 -0.63434 D27 3.07698 -0.00019 0.00000 -0.00454 -0.00650 3.07048 D28 2.98759 -0.00151 0.00000 -0.05213 -0.05127 2.93632 D29 0.36973 0.00014 0.00000 -0.01016 -0.01177 0.35796 D30 -1.16042 0.00239 0.00000 0.02583 0.02552 -1.13489 D31 1.54684 0.00206 0.00000 0.03143 0.03079 1.57762 D32 0.00000 0.00000 0.00000 -0.00166 0.00000 0.00000 D33 2.09474 -0.00025 0.00000 0.00032 0.00013 2.09487 D34 -2.16902 -0.00015 0.00000 -0.00199 0.00012 -2.16891 D35 2.16902 0.00015 0.00000 -0.00142 -0.00012 2.16891 D36 -2.01942 -0.00010 0.00000 0.00056 0.00001 -2.01940 D37 0.00000 0.00000 0.00000 -0.00175 0.00000 0.00000 D38 -2.09474 0.00025 0.00000 -0.00378 -0.00013 -2.09487 D39 0.00000 0.00000 0.00000 -0.00179 0.00000 0.00000 D40 2.01942 0.00010 0.00000 -0.00410 -0.00001 2.01940 D41 1.16042 -0.00239 0.00000 -0.02421 -0.02552 1.13489 D42 -1.54684 -0.00206 0.00000 -0.02983 -0.03079 -1.57762 Item Value Threshold Converged? Maximum Force 0.006776 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.079053 0.001800 NO RMS Displacement 0.016497 0.001200 NO Predicted change in Energy=-5.526812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876588 -2.221436 -1.427400 2 6 0 -0.589519 -0.915208 -1.788255 3 6 0 -0.664758 0.095537 -0.844015 4 6 0 0.842730 -0.384613 0.515574 5 6 0 1.392606 -1.546535 -0.000595 6 6 0 0.630900 -2.701586 -0.067810 7 1 0 -0.753140 -3.009920 -2.146377 8 1 0 0.054150 -0.759790 -2.639234 9 1 0 2.217305 -1.448776 -0.688305 10 1 0 -0.065378 -2.897800 0.729040 11 1 0 1.040376 -3.581173 -0.528822 12 1 0 -1.661530 -2.389409 -0.710515 13 1 0 -0.377828 1.095199 -1.112760 14 1 0 -1.439594 0.038101 -0.099298 15 1 0 0.156558 -0.470289 1.340257 16 1 0 1.415688 0.523946 0.504796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385228 0.000000 3 C 2.398660 1.385228 0.000000 4 C 3.178855 2.764146 2.086036 0.000000 5 C 2.764146 2.742831 2.764146 1.385228 0.000000 6 C 2.086036 2.764146 3.178855 2.398660 1.385228 7 H 1.074187 2.131395 3.368654 4.065099 3.368992 8 H 2.114527 1.078253 2.114527 3.273444 3.061511 9 H 3.273444 3.061511 3.273444 2.114527 1.078253 10 H 2.401200 3.246871 3.434214 2.680734 2.117546 11 H 2.516164 3.368992 4.065099 3.368654 2.131395 12 H 1.076231 2.117546 2.680734 3.434214 3.246871 13 H 3.368654 2.131395 1.074187 2.516164 3.368992 14 H 2.680734 2.117546 1.076231 2.401200 3.246871 15 H 3.434214 3.246871 2.401200 1.076231 2.117546 16 H 4.065099 3.368992 2.516164 1.074187 2.131395 6 7 8 9 10 6 C 0.000000 7 H 2.516164 0.000000 8 H 3.273444 2.440843 0.000000 9 H 2.114527 3.658783 2.993338 0.000000 10 H 1.076231 2.958651 3.991322 3.052733 0.000000 11 H 1.074187 2.481837 3.658783 2.440843 1.808842 12 H 2.401200 1.808842 3.052733 3.991322 2.208729 13 H 4.065099 4.249851 2.440843 3.658783 4.408389 14 H 3.434214 3.735263 3.052733 3.991322 3.345763 15 H 2.680734 4.408389 3.991322 3.052733 2.513096 16 H 3.368654 4.921458 3.658783 2.440843 3.735263 11 12 13 14 15 11 H 0.000000 12 H 2.958651 0.000000 13 H 4.921458 3.735263 0.000000 14 H 4.408389 2.513096 1.808842 0.000000 15 H 3.735263 3.345763 2.958651 2.208729 0.000000 16 H 4.249851 4.408389 2.481837 2.958651 1.808842 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 -1.199330 1.043018 0.183211 2 6 0 0.000000 1.371415 -0.427213 3 6 0 1.199330 1.043018 0.183211 4 6 0 1.199330 -1.043018 0.183211 5 6 0 0.000000 -1.371415 -0.427213 6 6 0 -1.199330 -1.043018 0.183211 7 1 0 -2.124925 1.240919 -0.324712 8 1 0 0.000000 1.496669 -1.498167 9 1 0 0.000000 -1.496669 -1.498167 10 1 0 -1.256548 -1.104364 1.256168 11 1 0 -2.124925 -1.240919 -0.324712 12 1 0 -1.256548 1.104364 1.256168 13 1 0 2.124925 1.240919 -0.324712 14 1 0 1.256548 1.104364 1.256168 15 1 0 1.256548 -1.104364 1.256168 16 1 0 2.124925 -1.240919 -0.324712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568238 3.8788112 2.4460854 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 230.3213399253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A2) (B2) (B2) (B1) (A1) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601890171 A.U. after 10 cycles Convg = 0.1590D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002237894 0.001182814 -0.004076404 2 6 -0.001310312 -0.000674045 0.003152821 3 6 -0.002229676 0.001272710 -0.004053769 4 6 0.004341163 -0.000820168 0.001872409 5 6 -0.003135910 -0.000092574 0.001506331 6 6 0.004332944 -0.000910064 0.001849774 7 1 -0.000328252 0.000082795 -0.000262881 8 1 -0.002326132 0.000126834 0.000340896 9 1 -0.000175496 -0.000558165 0.002280535 10 1 0.000303612 -0.000089188 -0.001153284 11 1 0.000289771 -0.000114052 0.000294509 12 1 0.001043216 -0.000324759 -0.000486243 13 1 -0.000325965 0.000107811 -0.000256582 14 1 0.001103238 0.000331757 -0.000320940 15 1 0.000363634 0.000567329 -0.000987982 16 1 0.000292058 -0.000089036 0.000300808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341163 RMS 0.001669969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004574633 RMS 0.001169365 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 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01391 0.01660 0.02035 0.02956 Eigenvalues --- 0.03992 0.04247 0.05335 0.05350 0.06040 Eigenvalues --- 0.06146 0.06479 0.06681 0.06799 0.07111 Eigenvalues --- 0.07919 0.08189 0.08234 0.08368 0.08569 Eigenvalues --- 0.09868 0.09922 0.14585 0.14628 0.16046 Eigenvalues --- 0.16366 0.19162 0.31709 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34445 Eigenvalues --- 0.34501 0.34598 0.38465 0.40420 0.40483 Eigenvalues --- 0.42181 0.538561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21772 0.21772 0.21476 0.21476 0.21476 D36 D16 D37 D17 D33 1 0.21476 0.21181 0.21181 0.21025 0.21025 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 -0.00317 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01391 3 R3 0.00301 0.00000 0.00177 0.01660 4 R4 -0.05327 0.00317 0.00000 0.02035 5 R5 0.00000 0.00000 0.00041 0.02956 6 R6 0.58209 0.00000 0.00000 0.03992 7 R7 -0.00410 0.00000 0.00000 0.04247 8 R8 -0.00301 0.00000 0.00000 0.05335 9 R9 -0.05327 -0.00317 0.00000 0.05350 10 R10 -0.00301 0.00000 -0.00011 0.06040 11 R11 -0.00410 0.00000 0.00000 0.06146 12 R12 0.05327 0.00317 0.00000 0.06479 13 R13 0.00000 0.00000 0.00000 0.06681 14 R14 0.00301 0.00000 0.00000 0.06799 15 R15 0.00410 0.00000 -0.00022 0.07111 16 R16 -0.58209 0.00000 0.00000 0.07919 17 A1 -0.04502 0.01126 0.00000 0.08189 18 A2 -0.01755 -0.00927 0.00000 0.08234 19 A3 -0.02273 0.00129 -0.00092 0.08368 20 A4 0.00000 0.00000 0.00000 0.08569 21 A5 -0.00694 -0.00525 0.00000 0.09868 22 A6 0.00694 0.00525 0.00005 0.09922 23 A7 -0.10948 0.00939 0.00000 0.14585 24 A8 0.04502 -0.01126 0.00000 0.14628 25 A9 0.01755 0.00927 0.00000 0.16046 26 A10 -0.04238 0.00991 -0.00095 0.16366 27 A11 -0.00233 -0.01336 0.00000 0.19162 28 A12 0.02273 -0.00129 0.00343 0.31709 29 A13 -0.10948 -0.00939 0.00000 0.34436 30 A14 -0.00233 0.01336 0.00000 0.34436 31 A15 -0.04238 -0.00991 0.00000 0.34436 32 A16 0.01755 -0.00927 0.00000 0.34441 33 A17 0.04502 0.01126 0.00000 0.34441 34 A18 0.02273 0.00129 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00176 0.34445 36 A20 0.00694 -0.00525 -0.00102 0.34501 37 A21 -0.00694 0.00525 0.00000 0.34598 38 A22 -0.01755 0.00927 0.00000 0.38465 39 A23 -0.04502 -0.01126 0.00475 0.40420 40 A24 -0.02273 -0.00129 0.00000 0.40483 41 A25 0.10948 -0.00939 0.00000 0.42181 42 A26 0.04238 -0.00991 -0.00876 0.53856 43 A27 0.00233 0.01336 0.000001000.00000 44 A28 0.10948 0.00939 0.000001000.00000 45 A29 0.00233 -0.01336 0.000001000.00000 46 A30 0.04238 0.00991 0.000001000.00000 47 D1 -0.16540 -0.08449 0.000001000.00000 48 D2 -0.16374 -0.08323 0.000001000.00000 49 D3 0.00429 -0.09105 0.000001000.00000 50 D4 0.00596 -0.08978 0.000001000.00000 51 D5 -0.05736 -0.09804 0.000001000.00000 52 D6 -0.16540 -0.08449 0.000001000.00000 53 D7 0.00429 -0.09105 0.000001000.00000 54 D8 -0.05569 -0.09678 0.000001000.00000 55 D9 -0.16374 -0.08323 0.000001000.00000 56 D10 0.00596 -0.08978 0.000001000.00000 57 D11 0.00000 0.20277 0.000001000.00000 58 D12 0.00497 0.21025 0.000001000.00000 59 D13 -0.01135 0.20729 0.000001000.00000 60 D14 0.01135 0.20729 0.000001000.00000 61 D15 0.01633 0.21476 0.000001000.00000 62 D16 0.00000 0.21181 0.000001000.00000 63 D17 -0.00497 0.21025 0.000001000.00000 64 D18 0.00000 0.21772 0.000001000.00000 65 D19 -0.01633 0.21476 0.000001000.00000 66 D20 0.05736 -0.09804 0.000001000.00000 67 D21 0.05569 -0.09678 0.000001000.00000 68 D22 -0.00429 -0.09105 0.000001000.00000 69 D23 -0.00596 -0.08978 0.000001000.00000 70 D24 0.16540 -0.08449 0.000001000.00000 71 D25 0.16374 -0.08323 0.000001000.00000 72 D26 -0.00429 -0.09105 0.000001000.00000 73 D27 0.16540 -0.08449 0.000001000.00000 74 D28 -0.00596 -0.08978 0.000001000.00000 75 D29 0.16374 -0.08323 0.000001000.00000 76 D30 -0.05736 -0.09804 0.000001000.00000 77 D31 -0.05569 -0.09678 0.000001000.00000 78 D32 0.00000 0.20277 0.000001000.00000 79 D33 0.00497 0.21025 0.000001000.00000 80 D34 -0.01135 0.20729 0.000001000.00000 81 D35 0.01135 0.20729 0.000001000.00000 82 D36 0.01633 0.21476 0.000001000.00000 83 D37 0.00000 0.21181 0.000001000.00000 84 D38 -0.00497 0.21025 0.000001000.00000 85 D39 0.00000 0.21772 0.000001000.00000 86 D40 -0.01633 0.21476 0.000001000.00000 87 D41 0.05736 -0.09804 0.000001000.00000 88 D42 0.05569 -0.09678 0.000001000.00000 RFO step: Lambda0=5.911567910D-03 Lambda=-4.53613139D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01397641 RMS(Int)= 0.00014754 Iteration 2 RMS(Cart)= 0.00014464 RMS(Int)= 0.00002815 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002815 ClnCor: largest displacement from symmetrization is 1.32D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61770 -0.00074 0.00000 0.00115 0.00190 2.61960 R2 2.02992 0.00008 0.00000 0.00048 0.00048 2.03040 R3 2.03378 -0.00103 0.00000 -0.00273 -0.00831 2.02547 R4 2.61770 -0.00074 0.00000 0.00125 0.00190 2.61960 R5 2.03760 -0.00164 0.00000 -0.00165 -0.00165 2.03595 R6 3.94204 0.00457 0.00000 -0.00491 -0.00572 3.93632 R7 2.02992 0.00008 0.00000 0.00048 0.00048 2.03040 R8 2.03378 -0.00103 0.00000 -0.00273 -0.00831 2.02547 R9 2.61770 -0.00074 0.00000 0.00115 0.00190 2.61960 R10 2.03378 -0.00103 0.00000 -0.00273 -0.00831 2.02547 R11 2.02992 0.00008 0.00000 0.00048 0.00048 2.03040 R12 2.61770 -0.00074 0.00000 0.00125 0.00190 2.61960 R13 2.03760 -0.00164 0.00000 -0.00165 -0.00165 2.03595 R14 2.03378 -0.00103 0.00000 -0.00273 -0.00831 2.02547 R15 2.02992 0.00008 0.00000 0.00048 0.00048 2.03040 R16 3.94204 0.00457 0.00000 -0.00491 -0.00572 3.93632 A1 2.08747 -0.00026 0.00000 -0.00263 -0.00249 2.08498 A2 2.06218 0.00039 0.00000 0.00258 0.00585 2.06803 A3 1.99884 -0.00010 0.00000 -0.00400 -0.00909 1.98976 A4 2.09349 0.00335 0.00000 0.00992 0.00776 2.10126 A5 2.05468 -0.00161 0.00000 -0.00193 -0.00076 2.05392 A6 2.05468 -0.00161 0.00000 -0.00175 -0.00076 2.05392 A7 1.81015 -0.00009 0.00000 0.00524 0.00509 1.81524 A8 2.08747 -0.00026 0.00000 -0.00300 -0.00249 2.08498 A9 2.06218 0.00039 0.00000 0.00288 0.00585 2.06803 A10 1.75609 0.00123 0.00000 0.00682 0.00758 1.76366 A11 1.62783 -0.00123 0.00000 -0.00479 -0.00280 1.62503 A12 1.99884 -0.00010 0.00000 -0.00404 -0.00909 1.98976 A13 1.81015 -0.00009 0.00000 0.00493 0.00509 1.81524 A14 1.62783 -0.00123 0.00000 -0.00436 -0.00280 1.62503 A15 1.75609 0.00123 0.00000 0.00650 0.00758 1.76366 A16 2.06218 0.00039 0.00000 0.00258 0.00585 2.06803 A17 2.08747 -0.00026 0.00000 -0.00263 -0.00249 2.08498 A18 1.99884 -0.00010 0.00000 -0.00400 -0.00909 1.98976 A19 2.09349 0.00335 0.00000 0.00992 0.00776 2.10126 A20 2.05468 -0.00161 0.00000 -0.00193 -0.00076 2.05392 A21 2.05468 -0.00161 0.00000 -0.00175 -0.00076 2.05392 A22 2.06218 0.00039 0.00000 0.00288 0.00585 2.06803 A23 2.08747 -0.00026 0.00000 -0.00300 -0.00249 2.08498 A24 1.99884 -0.00010 0.00000 -0.00404 -0.00909 1.98976 A25 1.81015 -0.00009 0.00000 0.00493 0.00509 1.81524 A26 1.75609 0.00123 0.00000 0.00650 0.00758 1.76366 A27 1.62783 -0.00123 0.00000 -0.00436 -0.00280 1.62503 A28 1.81015 -0.00009 0.00000 0.00524 0.00509 1.81524 A29 1.62783 -0.00123 0.00000 -0.00479 -0.00280 1.62503 A30 1.75609 0.00123 0.00000 0.00682 0.00758 1.76366 D1 -3.07048 0.00027 0.00000 0.00372 0.00283 -3.06765 D2 -0.35796 0.00019 0.00000 0.01900 0.01875 -0.33921 D3 0.63434 0.00023 0.00000 0.01268 0.01648 0.65083 D4 -2.93632 0.00015 0.00000 0.02797 0.03240 -2.90392 D5 1.13489 -0.00161 0.00000 -0.01721 -0.01466 1.12024 D6 3.07048 -0.00027 0.00000 -0.00648 -0.00283 3.06765 D7 -0.63434 -0.00023 0.00000 -0.01566 -0.01648 -0.65083 D8 -1.57762 -0.00153 0.00000 -0.03246 -0.03058 -1.60820 D9 0.35796 -0.00019 0.00000 -0.02172 -0.01875 0.33921 D10 2.93632 -0.00015 0.00000 -0.03090 -0.03240 2.90392 D11 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D12 -2.09487 0.00000 0.00000 0.00096 -0.00632 -2.10119 D13 2.16891 0.00020 0.00000 0.00510 0.00254 2.17145 D14 -2.16891 -0.00020 0.00000 0.00167 -0.00254 -2.17145 D15 2.01940 -0.00020 0.00000 -0.00068 -0.00886 2.01054 D16 0.00000 0.00000 0.00000 0.00346 0.00000 0.00000 D17 2.09487 0.00000 0.00000 0.00591 0.00632 2.10119 D18 0.00000 0.00000 0.00000 0.00356 0.00000 0.00000 D19 -2.01940 0.00020 0.00000 0.00770 0.00886 -2.01054 D20 -1.13489 0.00161 0.00000 0.01401 0.01466 -1.12024 D21 1.57762 0.00153 0.00000 0.02929 0.03058 1.60820 D22 0.63434 0.00023 0.00000 0.01268 0.01648 0.65083 D23 -2.93632 0.00015 0.00000 0.02797 0.03240 -2.90392 D24 -3.07048 0.00027 0.00000 0.00372 0.00283 -3.06765 D25 -0.35796 0.00019 0.00000 0.01900 0.01875 -0.33921 D26 -0.63434 -0.00023 0.00000 -0.01566 -0.01648 -0.65083 D27 3.07048 -0.00027 0.00000 -0.00648 -0.00283 3.06765 D28 2.93632 -0.00015 0.00000 -0.03090 -0.03240 2.90392 D29 0.35796 -0.00019 0.00000 -0.02172 -0.01875 0.33921 D30 -1.13489 0.00161 0.00000 0.01401 0.01466 -1.12024 D31 1.57762 0.00153 0.00000 0.02929 0.03058 1.60820 D32 0.00000 0.00000 0.00000 0.00331 0.00000 0.00000 D33 2.09487 0.00000 0.00000 0.00591 0.00632 2.10119 D34 -2.16891 -0.00020 0.00000 0.00167 -0.00254 -2.17145 D35 2.16891 0.00020 0.00000 0.00510 0.00254 2.17145 D36 -2.01940 0.00020 0.00000 0.00770 0.00886 -2.01054 D37 0.00000 0.00000 0.00000 0.00346 0.00000 0.00000 D38 -2.09487 0.00000 0.00000 0.00096 -0.00632 -2.10119 D39 0.00000 0.00000 0.00000 0.00356 0.00000 0.00000 D40 2.01940 -0.00020 0.00000 -0.00068 -0.00886 2.01054 D41 1.13489 -0.00161 0.00000 -0.01721 -0.01466 1.12024 D42 -1.57762 -0.00153 0.00000 -0.03246 -0.03058 -1.60820 Item Value Threshold Converged? Maximum Force 0.004575 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.066968 0.001800 NO RMS Displacement 0.014062 0.001200 NO Predicted change in Energy=-1.891133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875913 -2.225234 -1.427167 2 6 0 -0.599570 -0.914963 -1.785580 3 6 0 -0.663455 0.098602 -0.842054 4 6 0 0.841845 -0.380851 0.515562 5 6 0 1.390614 -1.548856 0.009348 6 6 0 0.629387 -2.704687 -0.069551 7 1 0 -0.755635 -3.008229 -2.153029 8 1 0 0.018712 -0.753104 -2.652919 9 1 0 2.233996 -1.458694 -0.654975 10 1 0 -0.066994 -2.912997 0.718161 11 1 0 1.047316 -3.582487 -0.526965 12 1 0 -1.656266 -2.406798 -0.715188 13 1 0 -0.380287 1.097285 -1.119312 14 1 0 -1.431245 0.054460 -0.095474 15 1 0 0.158027 -0.451739 1.337875 16 1 0 1.422664 0.523027 0.506752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386231 0.000000 3 C 2.405766 1.386231 0.000000 4 C 3.182237 2.767347 2.083009 0.000000 5 C 2.767347 2.753983 2.767347 1.386231 0.000000 6 C 2.083009 2.767347 3.182237 2.405766 1.386231 7 H 1.074441 2.130995 3.373359 4.071417 3.378170 8 H 2.114235 1.077380 2.114235 3.294753 3.098872 9 H 3.294753 3.098872 3.294753 2.114235 1.077380 10 H 2.393700 3.247229 3.443801 2.697925 2.118471 11 H 2.520180 3.378170 4.071417 3.373359 2.130995 12 H 1.071835 2.118471 2.697925 3.443801 3.247229 13 H 3.373359 2.130995 1.074441 2.520180 3.378170 14 H 2.697925 2.118471 1.071835 2.393700 3.247229 15 H 3.443801 3.247229 2.393700 1.071835 2.118471 16 H 4.071417 3.378170 2.520180 1.074441 2.130995 6 7 8 9 10 6 C 0.000000 7 H 2.520180 0.000000 8 H 3.294753 2.436204 0.000000 9 H 2.114235 3.685528 3.065473 0.000000 10 H 1.071835 2.954154 4.004581 3.048780 0.000000 11 H 1.074441 2.494893 3.685528 2.436204 1.800067 12 H 2.393700 1.800067 3.048780 4.004581 2.199207 13 H 4.071417 4.250259 2.436204 3.685528 4.422310 14 H 3.443801 3.751005 3.048780 4.004581 3.365856 15 H 2.697925 4.422310 4.004581 3.048780 2.548033 16 H 3.373359 4.928407 3.685528 2.436204 3.751005 11 12 13 14 15 11 H 0.000000 12 H 2.954154 0.000000 13 H 4.928407 3.751005 0.000000 14 H 4.422310 2.548033 1.800067 0.000000 15 H 3.751005 3.365856 2.954154 2.199207 0.000000 16 H 4.250259 4.422310 2.494893 2.954154 1.800067 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 -1.202883 1.041504 0.181110 2 6 0 0.000000 1.376992 -0.420685 3 6 0 1.202883 1.041504 0.181110 4 6 0 1.202883 -1.041504 0.181110 5 6 0 0.000000 -1.376992 -0.420685 6 6 0 -1.202883 -1.041504 0.181110 7 1 0 -2.125130 1.247446 -0.330234 8 1 0 0.000000 1.532736 -1.486749 9 1 0 0.000000 -1.532736 -1.486749 10 1 0 -1.274017 -1.099603 1.249003 11 1 0 -2.125130 -1.247446 -0.330234 12 1 0 -1.274017 1.099603 1.249003 13 1 0 2.125130 1.247446 -0.330234 14 1 0 1.274017 1.099603 1.249003 15 1 0 1.274017 -1.099603 1.249003 16 1 0 2.125130 -1.247446 -0.330234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447038 3.8739301 2.4337040 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 230.1224644474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A2) (B2) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602119813 A.U. after 9 cycles Convg = 0.7673D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738758 0.001996851 -0.006142534 2 6 -0.001928036 -0.000577507 0.002993708 3 6 -0.000804049 0.001282702 -0.006322348 4 6 0.006418082 -0.001017620 0.000191226 5 6 -0.002926444 -0.000259504 0.002093253 6 6 0.006483374 -0.000303471 0.000371039 7 1 0.000225056 0.000315636 -0.000477455 8 1 -0.000862887 -0.000070600 0.000593716 9 1 -0.000544395 -0.000172043 0.000880961 10 1 -0.002151979 0.000339667 0.001333803 11 1 0.000544756 0.000213809 -0.000189121 12 1 -0.001047747 -0.000012042 0.002329699 13 1 0.000188206 -0.000087431 -0.000578943 14 1 -0.001129427 -0.000905448 0.002104750 15 1 -0.002233659 -0.000553739 0.001108854 16 1 0.000507906 -0.000189259 -0.000290608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006483374 RMS 0.002164585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004218907 RMS 0.001079934 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 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00591 0.01379 0.01619 0.02018 0.03116 Eigenvalues --- 0.03978 0.04219 0.05313 0.05339 0.05962 Eigenvalues --- 0.06139 0.06475 0.06711 0.06799 0.07051 Eigenvalues --- 0.07890 0.08206 0.08261 0.08359 0.08609 Eigenvalues --- 0.09927 0.09962 0.14692 0.14731 0.16113 Eigenvalues --- 0.16378 0.19240 0.31560 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34472 Eigenvalues --- 0.34598 0.34643 0.38466 0.40278 0.40515 Eigenvalues --- 0.42168 0.531411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21757 0.21757 0.21456 0.21456 0.21456 D40 D16 D37 D17 D33 1 0.21456 0.21155 0.21155 0.21029 0.21029 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.00311 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01379 3 R3 0.00301 0.00000 -0.00111 0.01619 4 R4 -0.05316 0.00311 0.00000 0.02018 5 R5 0.00000 0.00000 0.00008 0.03116 6 R6 0.58266 0.00000 0.00000 0.03978 7 R7 -0.00410 0.00000 0.00000 0.04219 8 R8 -0.00301 0.00000 0.00000 0.05313 9 R9 -0.05316 -0.00311 0.00000 0.05339 10 R10 -0.00301 0.00000 0.00020 0.05962 11 R11 -0.00410 0.00000 0.00000 0.06139 12 R12 0.05316 0.00311 0.00000 0.06475 13 R13 0.00000 0.00000 0.00000 0.06711 14 R14 0.00301 0.00000 0.00000 0.06799 15 R15 0.00410 0.00000 0.00088 0.07051 16 R16 -0.58266 0.00000 0.00000 0.07890 17 A1 -0.04612 0.01106 0.00000 0.08206 18 A2 -0.01795 -0.00920 0.00000 0.08261 19 A3 -0.02289 0.00125 -0.00008 0.08359 20 A4 0.00000 0.00000 0.00000 0.08609 21 A5 -0.00669 -0.00504 0.00000 0.09927 22 A6 0.00669 0.00504 0.00067 0.09962 23 A7 -0.10956 0.00905 0.00000 0.14692 24 A8 0.04612 -0.01106 0.00000 0.14731 25 A9 0.01795 0.00920 0.00000 0.16113 26 A10 -0.04292 0.00987 -0.00188 0.16378 27 A11 -0.00133 -0.01335 0.00000 0.19240 28 A12 0.02289 -0.00125 0.00239 0.31560 29 A13 -0.10956 -0.00905 0.00000 0.34436 30 A14 -0.00133 0.01335 0.00000 0.34436 31 A15 -0.04292 -0.00987 0.00000 0.34436 32 A16 0.01795 -0.00920 0.00000 0.34441 33 A17 0.04612 0.01106 0.00000 0.34441 34 A18 0.02289 0.00125 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00112 0.34472 36 A20 0.00669 -0.00504 0.00000 0.34598 37 A21 -0.00669 0.00504 0.00444 0.34643 38 A22 -0.01795 0.00920 0.00000 0.38466 39 A23 -0.04612 -0.01106 -0.00157 0.40278 40 A24 -0.02289 -0.00125 0.00000 0.40515 41 A25 0.10956 -0.00905 0.00000 0.42168 42 A26 0.04292 -0.00987 -0.00821 0.53141 43 A27 0.00133 0.01335 0.000001000.00000 44 A28 0.10956 0.00905 0.000001000.00000 45 A29 0.00133 -0.01335 0.000001000.00000 46 A30 0.04292 0.00987 0.000001000.00000 47 D1 -0.16480 -0.08478 0.000001000.00000 48 D2 -0.16326 -0.08362 0.000001000.00000 49 D3 0.00478 -0.09093 0.000001000.00000 50 D4 0.00631 -0.08977 0.000001000.00000 51 D5 -0.05649 -0.09806 0.000001000.00000 52 D6 -0.16480 -0.08478 0.000001000.00000 53 D7 0.00478 -0.09093 0.000001000.00000 54 D8 -0.05495 -0.09690 0.000001000.00000 55 D9 -0.16326 -0.08362 0.000001000.00000 56 D10 0.00631 -0.08977 0.000001000.00000 57 D11 0.00000 0.20301 0.000001000.00000 58 D12 0.00447 0.21029 0.000001000.00000 59 D13 -0.01226 0.20728 0.000001000.00000 60 D14 0.01226 0.20728 0.000001000.00000 61 D15 0.01674 0.21456 0.000001000.00000 62 D16 0.00000 0.21155 0.000001000.00000 63 D17 -0.00447 0.21029 0.000001000.00000 64 D18 0.00000 0.21757 0.000001000.00000 65 D19 -0.01674 0.21456 0.000001000.00000 66 D20 0.05649 -0.09806 0.000001000.00000 67 D21 0.05495 -0.09690 0.000001000.00000 68 D22 -0.00478 -0.09093 0.000001000.00000 69 D23 -0.00631 -0.08977 0.000001000.00000 70 D24 0.16480 -0.08478 0.000001000.00000 71 D25 0.16326 -0.08362 0.000001000.00000 72 D26 -0.00478 -0.09093 0.000001000.00000 73 D27 0.16480 -0.08478 0.000001000.00000 74 D28 -0.00631 -0.08977 0.000001000.00000 75 D29 0.16326 -0.08362 0.000001000.00000 76 D30 -0.05649 -0.09806 0.000001000.00000 77 D31 -0.05495 -0.09690 0.000001000.00000 78 D32 0.00000 0.20301 0.000001000.00000 79 D33 0.00447 0.21029 0.000001000.00000 80 D34 -0.01226 0.20728 0.000001000.00000 81 D35 0.01226 0.20728 0.000001000.00000 82 D36 0.01674 0.21456 0.000001000.00000 83 D37 0.00000 0.21155 0.000001000.00000 84 D38 -0.00447 0.21029 0.000001000.00000 85 D39 0.00000 0.21757 0.000001000.00000 86 D40 -0.01674 0.21456 0.000001000.00000 87 D41 0.05649 -0.09806 0.000001000.00000 88 D42 0.05495 -0.09690 0.000001000.00000 RFO step: Lambda0=5.906555471D-03 Lambda=-3.24610036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00944643 RMS(Int)= 0.00006433 Iteration 2 RMS(Cart)= 0.00006050 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 ClnCor: largest displacement from symmetrization is 4.86D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61960 -0.00195 0.00000 -0.00326 -0.00299 2.61660 R2 2.03040 0.00012 0.00000 0.00061 0.00061 2.03101 R3 2.02547 0.00231 0.00000 0.00729 0.00524 2.03072 R4 2.61960 -0.00195 0.00000 -0.00322 -0.00299 2.61660 R5 2.03595 -0.00098 0.00000 0.00000 0.00000 2.03595 R6 3.93632 0.00422 0.00000 0.01132 0.01103 3.94734 R7 2.03040 0.00012 0.00000 0.00061 0.00061 2.03101 R8 2.02547 0.00231 0.00000 0.00729 0.00524 2.03072 R9 2.61960 -0.00195 0.00000 -0.00326 -0.00299 2.61660 R10 2.02547 0.00231 0.00000 0.00729 0.00524 2.03072 R11 2.03040 0.00012 0.00000 0.00061 0.00061 2.03101 R12 2.61960 -0.00195 0.00000 -0.00322 -0.00299 2.61660 R13 2.03595 -0.00098 0.00000 0.00000 0.00000 2.03595 R14 2.02547 0.00231 0.00000 0.00729 0.00524 2.03072 R15 2.03040 0.00012 0.00000 0.00061 0.00061 2.03101 R16 3.93632 0.00422 0.00000 0.01132 0.01103 3.94734 A1 2.08498 -0.00029 0.00000 -0.00303 -0.00297 2.08201 A2 2.06803 0.00001 0.00000 0.00035 0.00156 2.06959 A3 1.98976 0.00045 0.00000 0.00287 0.00100 1.99076 A4 2.10126 0.00183 0.00000 0.00223 0.00144 2.10270 A5 2.05392 -0.00092 0.00000 0.00118 0.00160 2.05552 A6 2.05392 -0.00092 0.00000 0.00124 0.00160 2.05552 A7 1.81524 0.00005 0.00000 0.00348 0.00344 1.81868 A8 2.08498 -0.00029 0.00000 -0.00316 -0.00297 2.08201 A9 2.06803 0.00001 0.00000 0.00046 0.00156 2.06959 A10 1.76366 0.00074 0.00000 0.00179 0.00206 1.76572 A11 1.62503 -0.00110 0.00000 -0.00555 -0.00483 1.62020 A12 1.98976 0.00045 0.00000 0.00286 0.00100 1.99076 A13 1.81524 0.00005 0.00000 0.00337 0.00344 1.81868 A14 1.62503 -0.00110 0.00000 -0.00539 -0.00483 1.62020 A15 1.76366 0.00074 0.00000 0.00167 0.00206 1.76572 A16 2.06803 0.00001 0.00000 0.00035 0.00156 2.06959 A17 2.08498 -0.00029 0.00000 -0.00303 -0.00297 2.08201 A18 1.98976 0.00045 0.00000 0.00287 0.00100 1.99076 A19 2.10126 0.00183 0.00000 0.00223 0.00144 2.10270 A20 2.05392 -0.00092 0.00000 0.00118 0.00160 2.05552 A21 2.05392 -0.00092 0.00000 0.00124 0.00160 2.05552 A22 2.06803 0.00001 0.00000 0.00046 0.00156 2.06959 A23 2.08498 -0.00029 0.00000 -0.00316 -0.00297 2.08201 A24 1.98976 0.00045 0.00000 0.00286 0.00100 1.99076 A25 1.81524 0.00005 0.00000 0.00337 0.00344 1.81868 A26 1.76366 0.00074 0.00000 0.00167 0.00206 1.76572 A27 1.62503 -0.00110 0.00000 -0.00539 -0.00483 1.62020 A28 1.81524 0.00005 0.00000 0.00348 0.00344 1.81868 A29 1.62503 -0.00110 0.00000 -0.00555 -0.00483 1.62020 A30 1.76366 0.00074 0.00000 0.00179 0.00206 1.76572 D1 -3.06765 0.00031 0.00000 0.00474 0.00440 -3.06325 D2 -0.33921 0.00004 0.00000 0.01737 0.01728 -0.32194 D3 0.65083 -0.00014 0.00000 0.00344 0.00483 0.65565 D4 -2.90392 -0.00041 0.00000 0.01607 0.01771 -2.88621 D5 1.12024 -0.00114 0.00000 -0.00889 -0.00794 1.11230 D6 3.06765 -0.00031 0.00000 -0.00576 -0.00440 3.06325 D7 -0.65083 0.00014 0.00000 -0.00453 -0.00483 -0.65565 D8 -1.60820 -0.00087 0.00000 -0.02151 -0.02082 -1.62902 D9 0.33921 -0.00004 0.00000 -0.01837 -0.01728 0.32194 D10 2.90392 0.00041 0.00000 -0.01715 -0.01771 2.88621 D11 0.00000 0.00000 0.00000 0.00122 0.00000 0.00000 D12 -2.10119 0.00033 0.00000 0.00188 -0.00081 -2.10200 D13 2.17145 0.00003 0.00000 -0.00003 -0.00098 2.17047 D14 -2.17145 -0.00003 0.00000 0.00253 0.00098 -2.17047 D15 2.01054 0.00031 0.00000 0.00319 0.00017 2.01071 D16 0.00000 0.00000 0.00000 0.00127 0.00000 0.00000 D17 2.10119 -0.00033 0.00000 0.00065 0.00081 2.10200 D18 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D19 -2.01054 -0.00031 0.00000 -0.00061 -0.00017 -2.01071 D20 -1.12024 0.00114 0.00000 0.00772 0.00794 -1.11230 D21 1.60820 0.00087 0.00000 0.02034 0.02082 1.62902 D22 0.65083 -0.00014 0.00000 0.00344 0.00483 0.65565 D23 -2.90392 -0.00041 0.00000 0.01607 0.01771 -2.88621 D24 -3.06765 0.00031 0.00000 0.00474 0.00440 -3.06325 D25 -0.33921 0.00004 0.00000 0.01737 0.01728 -0.32194 D26 -0.65083 0.00014 0.00000 -0.00453 -0.00483 -0.65565 D27 3.06765 -0.00031 0.00000 -0.00576 -0.00440 3.06325 D28 2.90392 0.00041 0.00000 -0.01715 -0.01771 2.88621 D29 0.33921 -0.00004 0.00000 -0.01837 -0.01728 0.32194 D30 -1.12024 0.00114 0.00000 0.00772 0.00794 -1.11230 D31 1.60820 0.00087 0.00000 0.02034 0.02082 1.62902 D32 0.00000 0.00000 0.00000 0.00122 0.00000 0.00000 D33 2.10119 -0.00033 0.00000 0.00065 0.00081 2.10200 D34 -2.17145 -0.00003 0.00000 0.00253 0.00098 -2.17047 D35 2.17145 0.00003 0.00000 -0.00003 -0.00098 2.17047 D36 -2.01054 -0.00031 0.00000 -0.00061 -0.00017 -2.01071 D37 0.00000 0.00000 0.00000 0.00127 0.00000 0.00000 D38 -2.10119 0.00033 0.00000 0.00188 -0.00081 -2.10200 D39 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D40 2.01054 0.00031 0.00000 0.00319 0.00017 2.01071 D41 1.12024 -0.00114 0.00000 -0.00889 -0.00794 1.11230 D42 -1.60820 -0.00087 0.00000 -0.02151 -0.02082 -1.62902 Item Value Threshold Converged? Maximum Force 0.004219 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.047171 0.001800 NO RMS Displacement 0.009305 0.001200 NO Predicted change in Energy=-1.573444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877199 -2.223585 -1.429634 2 6 0 -0.606937 -0.913693 -1.787949 3 6 0 -0.664896 0.098553 -0.844949 4 6 0 0.844620 -0.382243 0.516469 5 6 0 1.393596 -1.550882 0.016313 6 6 0 0.632318 -2.704381 -0.068216 7 1 0 -0.756168 -3.003837 -2.158793 8 1 0 -0.006250 -0.747346 -2.666726 9 1 0 2.250027 -1.465993 -0.631810 10 1 0 -0.069944 -2.915542 0.717294 11 1 0 1.054230 -3.580468 -0.526012 12 1 0 -1.656165 -2.410315 -0.713304 13 1 0 -0.381313 1.096281 -1.126435 14 1 0 -1.430626 0.056603 -0.092165 15 1 0 0.155595 -0.448624 1.338433 16 1 0 1.429085 0.519651 0.506346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384647 0.000000 3 C 2.404008 1.384647 0.000000 4 C 3.184732 2.774851 2.088843 0.000000 5 C 2.774851 2.768303 2.774851 1.384647 0.000000 6 C 2.088843 2.774851 3.184732 2.404008 1.384647 7 H 1.074763 2.128028 3.370362 4.073366 3.385801 8 H 2.113819 1.077379 2.113819 3.315118 3.131124 9 H 3.315118 3.131124 3.315118 2.113819 1.077379 10 H 2.395781 3.251462 3.446642 2.700808 2.120287 11 H 2.527465 3.385801 4.073366 3.370362 2.128028 12 H 1.074609 2.120287 2.700808 3.446642 3.251462 13 H 3.370362 2.128028 1.074763 2.527465 3.385801 14 H 2.700808 2.120287 1.074609 2.395781 3.251462 15 H 3.446642 3.251462 2.395781 1.074609 2.120287 16 H 4.073366 3.385801 2.527465 1.074763 2.128028 6 7 8 9 10 6 C 0.000000 7 H 2.527465 0.000000 8 H 3.315118 2.431487 0.000000 9 H 2.113819 3.705921 3.122198 0.000000 10 H 1.074609 2.958137 4.019542 3.050171 0.000000 11 H 1.074763 2.505198 3.705921 2.431487 1.803248 12 H 2.395781 1.803248 3.050171 4.019542 2.194985 13 H 4.073366 4.244673 2.431487 3.705921 4.426174 14 H 3.446642 3.753950 3.050171 4.019542 3.367540 15 H 2.700808 4.426174 4.019542 3.050171 2.553892 16 H 3.370362 4.928820 3.705921 2.431487 3.753950 11 12 13 14 15 11 H 0.000000 12 H 2.958137 0.000000 13 H 4.928820 3.753950 0.000000 14 H 4.426174 2.553892 1.803248 0.000000 15 H 3.753950 3.367540 2.958137 2.194985 0.000000 16 H 4.244673 4.426174 2.505198 2.958137 1.803248 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 -1.202004 1.044421 0.179699 2 6 0 0.000000 1.384152 -0.417811 3 6 0 1.202004 1.044421 0.179699 4 6 0 1.202004 -1.044421 0.179699 5 6 0 0.000000 -1.384152 -0.417811 6 6 0 -1.202004 -1.044421 0.179699 7 1 0 -2.122337 1.252599 -0.334854 8 1 0 0.000000 1.561099 -1.480561 9 1 0 0.000000 -1.561099 -1.480561 10 1 0 -1.276946 -1.097493 1.250377 11 1 0 -2.122337 -1.252599 -0.334854 12 1 0 -1.276946 1.097493 1.250377 13 1 0 2.122337 1.252599 -0.334854 14 1 0 1.276946 1.097493 1.250377 15 1 0 1.276946 -1.097493 1.250377 16 1 0 2.122337 -1.252599 -0.334854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533935 3.8478672 2.4236957 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 229.9003289641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (B1) (A2) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602303417 A.U. after 9 cycles Convg = 0.4733D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002272879 -0.000119862 -0.004718229 2 6 -0.001057991 -0.000489593 0.002328634 3 6 -0.002014296 0.002708491 -0.004006085 4 6 0.004764313 0.000549436 0.002107479 5 6 -0.002309388 -0.000091011 0.001200010 6 6 0.004505730 -0.002278918 0.001395335 7 1 -0.000040759 0.000194917 -0.000096561 8 1 -0.000156589 -0.000252920 0.001061355 9 1 -0.001076966 0.000040230 0.000231275 10 1 -0.000805971 0.000796681 -0.000354428 11 1 0.000157616 0.000131733 0.000082351 12 1 0.000634741 0.000337800 0.000944936 13 1 -0.000069230 -0.000116493 -0.000174970 14 1 0.000526617 -0.000844847 0.000647160 15 1 -0.000914094 -0.000385966 -0.000652204 16 1 0.000129145 -0.000179677 0.000003942 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764313 RMS 0.001655777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003079184 RMS 0.000757313 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.01177 0.01373 0.02006 0.03699 Eigenvalues --- 0.03973 0.04209 0.05309 0.05329 0.06073 Eigenvalues --- 0.06146 0.06470 0.06726 0.06792 0.07055 Eigenvalues --- 0.07881 0.08223 0.08283 0.08303 0.08640 Eigenvalues --- 0.09956 0.09964 0.14763 0.14798 0.16155 Eigenvalues --- 0.16378 0.19267 0.31272 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34473 Eigenvalues --- 0.34598 0.34990 0.38504 0.40223 0.40536 Eigenvalues --- 0.42156 0.515591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21763 0.21763 0.21461 0.21461 0.21461 D40 D16 D37 D17 D33 1 0.21461 0.21159 0.21159 0.21054 0.21054 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.00307 0.00000 0.00588 2 R2 0.00410 0.00000 0.00134 0.01177 3 R3 0.00301 0.00000 0.00000 0.01373 4 R4 -0.05312 0.00307 0.00000 0.02006 5 R5 0.00000 0.00000 0.00009 0.03699 6 R6 0.58282 0.00000 0.00000 0.03973 7 R7 -0.00410 0.00000 0.00000 0.04209 8 R8 -0.00301 0.00000 0.00000 0.05309 9 R9 -0.05312 -0.00307 0.00000 0.05329 10 R10 -0.00301 0.00000 0.00024 0.06073 11 R11 -0.00410 0.00000 0.00000 0.06146 12 R12 0.05312 0.00307 0.00000 0.06470 13 R13 0.00000 0.00000 0.00000 0.06726 14 R14 0.00301 0.00000 0.00000 0.06792 15 R15 0.00410 0.00000 0.00068 0.07055 16 R16 -0.58282 0.00000 0.00000 0.07881 17 A1 -0.04645 0.01088 0.00000 0.08223 18 A2 -0.01784 -0.00909 0.00000 0.08283 19 A3 -0.02283 0.00122 -0.00024 0.08303 20 A4 0.00000 0.00000 0.00000 0.08640 21 A5 -0.00666 -0.00488 0.00000 0.09956 22 A6 0.00666 0.00488 0.00047 0.09964 23 A7 -0.10974 0.00889 0.00000 0.14763 24 A8 0.04645 -0.01088 0.00000 0.14798 25 A9 0.01784 0.00909 0.00000 0.16155 26 A10 -0.04318 0.00986 -0.00005 0.16378 27 A11 -0.00106 -0.01334 0.00000 0.19267 28 A12 0.02283 -0.00122 0.00303 0.31272 29 A13 -0.10974 -0.00889 0.00000 0.34436 30 A14 -0.00106 0.01334 0.00000 0.34436 31 A15 -0.04318 -0.00986 0.00000 0.34436 32 A16 0.01784 -0.00909 0.00000 0.34441 33 A17 0.04645 0.01088 0.00000 0.34441 34 A18 0.02283 0.00122 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00029 0.34473 36 A20 0.00666 -0.00488 0.00000 0.34598 37 A21 -0.00666 0.00488 0.00028 0.34990 38 A22 -0.01784 0.00909 0.00000 0.38504 39 A23 -0.04645 -0.01088 -0.00372 0.40223 40 A24 -0.02283 -0.00122 0.00000 0.40536 41 A25 0.10974 -0.00889 0.00000 0.42156 42 A26 0.04318 -0.00986 -0.00497 0.51559 43 A27 0.00106 0.01334 0.000001000.00000 44 A28 0.10974 0.00889 0.000001000.00000 45 A29 0.00106 -0.01334 0.000001000.00000 46 A30 0.04318 0.00986 0.000001000.00000 47 D1 -0.16454 -0.08455 0.000001000.00000 48 D2 -0.16306 -0.08347 0.000001000.00000 49 D3 0.00496 -0.09051 0.000001000.00000 50 D4 0.00644 -0.08942 0.000001000.00000 51 D5 -0.05627 -0.09774 0.000001000.00000 52 D6 -0.16454 -0.08455 0.000001000.00000 53 D7 0.00496 -0.09051 0.000001000.00000 54 D8 -0.05479 -0.09665 0.000001000.00000 55 D9 -0.16306 -0.08347 0.000001000.00000 56 D10 0.00644 -0.08942 0.000001000.00000 57 D11 0.00000 0.20345 0.000001000.00000 58 D12 0.00418 0.21054 0.000001000.00000 59 D13 -0.01270 0.20752 0.000001000.00000 60 D14 0.01270 0.20752 0.000001000.00000 61 D15 0.01688 0.21461 0.000001000.00000 62 D16 0.00000 0.21159 0.000001000.00000 63 D17 -0.00418 0.21054 0.000001000.00000 64 D18 0.00000 0.21763 0.000001000.00000 65 D19 -0.01688 0.21461 0.000001000.00000 66 D20 0.05627 -0.09774 0.000001000.00000 67 D21 0.05479 -0.09665 0.000001000.00000 68 D22 -0.00496 -0.09051 0.000001000.00000 69 D23 -0.00644 -0.08942 0.000001000.00000 70 D24 0.16454 -0.08455 0.000001000.00000 71 D25 0.16306 -0.08347 0.000001000.00000 72 D26 -0.00496 -0.09051 0.000001000.00000 73 D27 0.16454 -0.08455 0.000001000.00000 74 D28 -0.00644 -0.08942 0.000001000.00000 75 D29 0.16306 -0.08347 0.000001000.00000 76 D30 -0.05627 -0.09774 0.000001000.00000 77 D31 -0.05479 -0.09665 0.000001000.00000 78 D32 0.00000 0.20345 0.000001000.00000 79 D33 0.00418 0.21054 0.000001000.00000 80 D34 -0.01270 0.20752 0.000001000.00000 81 D35 0.01270 0.20752 0.000001000.00000 82 D36 0.01688 0.21461 0.000001000.00000 83 D37 0.00000 0.21159 0.000001000.00000 84 D38 -0.00418 0.21054 0.000001000.00000 85 D39 0.00000 0.21763 0.000001000.00000 86 D40 -0.01688 0.21461 0.000001000.00000 87 D41 0.05627 -0.09774 0.000001000.00000 88 D42 0.05479 -0.09665 0.000001000.00000 RFO step: Lambda0=5.877651748D-03 Lambda=-2.71748560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01073578 RMS(Int)= 0.00012636 Iteration 2 RMS(Cart)= 0.00012182 RMS(Int)= 0.00005323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005323 ClnCor: largest displacement from symmetrization is 1.74D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61660 -0.00031 0.00000 -0.00004 0.00091 2.61752 R2 2.03101 -0.00008 0.00000 -0.00040 -0.00040 2.03060 R3 2.03072 0.00011 0.00000 -0.00090 -0.00828 2.02244 R4 2.61660 -0.00031 0.00000 0.00010 0.00091 2.61752 R5 2.03595 -0.00099 0.00000 -0.00119 -0.00119 2.03476 R6 3.94734 0.00308 0.00000 0.01990 0.01889 3.96623 R7 2.03101 -0.00008 0.00000 -0.00040 -0.00040 2.03060 R8 2.03072 0.00011 0.00000 -0.00090 -0.00828 2.02244 R9 2.61660 -0.00031 0.00000 -0.00004 0.00091 2.61752 R10 2.03072 0.00011 0.00000 -0.00090 -0.00828 2.02244 R11 2.03101 -0.00008 0.00000 -0.00040 -0.00040 2.03060 R12 2.61660 -0.00031 0.00000 0.00010 0.00091 2.61752 R13 2.03595 -0.00099 0.00000 -0.00119 -0.00119 2.03476 R14 2.03072 0.00011 0.00000 -0.00090 -0.00828 2.02244 R15 2.03101 -0.00008 0.00000 -0.00040 -0.00040 2.03060 R16 3.94734 0.00308 0.00000 0.01990 0.01889 3.96623 A1 2.08201 0.00009 0.00000 0.00270 0.00289 2.08490 A2 2.06959 -0.00005 0.00000 0.00036 0.00472 2.07431 A3 1.99076 0.00027 0.00000 0.00348 -0.00324 1.98751 A4 2.10270 0.00253 0.00000 0.01456 0.01166 2.11436 A5 2.05552 -0.00124 0.00000 -0.00135 0.00002 2.05554 A6 2.05552 -0.00124 0.00000 -0.00114 0.00002 2.05554 A7 1.81868 -0.00041 0.00000 -0.00395 -0.00398 1.81471 A8 2.08201 0.00009 0.00000 0.00224 0.00289 2.08490 A9 2.06959 -0.00005 0.00000 0.00075 0.00472 2.07431 A10 1.76572 0.00055 0.00000 0.00046 0.00139 1.76712 A11 1.62020 -0.00071 0.00000 -0.00822 -0.00571 1.61449 A12 1.99076 0.00027 0.00000 0.00343 -0.00324 1.98751 A13 1.81868 -0.00041 0.00000 -0.00433 -0.00398 1.81471 A14 1.62020 -0.00071 0.00000 -0.00765 -0.00571 1.61449 A15 1.76572 0.00055 0.00000 0.00004 0.00139 1.76712 A16 2.06959 -0.00005 0.00000 0.00036 0.00472 2.07431 A17 2.08201 0.00009 0.00000 0.00270 0.00289 2.08490 A18 1.99076 0.00027 0.00000 0.00348 -0.00324 1.98751 A19 2.10270 0.00253 0.00000 0.01456 0.01166 2.11436 A20 2.05552 -0.00124 0.00000 -0.00135 0.00002 2.05554 A21 2.05552 -0.00124 0.00000 -0.00114 0.00002 2.05554 A22 2.06959 -0.00005 0.00000 0.00075 0.00472 2.07431 A23 2.08201 0.00009 0.00000 0.00224 0.00289 2.08490 A24 1.99076 0.00027 0.00000 0.00343 -0.00324 1.98751 A25 1.81868 -0.00041 0.00000 -0.00433 -0.00398 1.81471 A26 1.76572 0.00055 0.00000 0.00004 0.00139 1.76712 A27 1.62020 -0.00071 0.00000 -0.00765 -0.00571 1.61449 A28 1.81868 -0.00041 0.00000 -0.00395 -0.00398 1.81471 A29 1.62020 -0.00071 0.00000 -0.00822 -0.00571 1.61449 A30 1.76572 0.00055 0.00000 0.00046 0.00139 1.76712 D1 -3.06325 0.00016 0.00000 -0.00068 -0.00197 -3.06523 D2 -0.32194 0.00000 0.00000 0.03211 0.03181 -0.29012 D3 0.65565 -0.00051 0.00000 -0.01399 -0.00915 0.64650 D4 -2.88621 -0.00067 0.00000 0.01881 0.02464 -2.86158 D5 1.11230 -0.00060 0.00000 -0.00185 0.00161 1.11391 D6 3.06325 -0.00016 0.00000 -0.00295 0.00197 3.06523 D7 -0.65565 0.00051 0.00000 0.01010 0.00915 -0.64650 D8 -1.62902 -0.00044 0.00000 -0.03460 -0.03218 -1.66120 D9 0.32194 0.00000 0.00000 -0.03570 -0.03181 0.29012 D10 2.88621 0.00067 0.00000 -0.02265 -0.02464 2.86158 D11 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 D12 -2.10200 0.00036 0.00000 0.00735 -0.00233 -2.10433 D13 2.17047 0.00017 0.00000 0.00561 0.00218 2.17265 D14 -2.17047 -0.00017 0.00000 0.00331 -0.00218 -2.17265 D15 2.01071 0.00019 0.00000 0.00629 -0.00451 2.00620 D16 0.00000 0.00000 0.00000 0.00455 0.00000 0.00000 D17 2.10200 -0.00036 0.00000 0.00170 0.00233 2.10433 D18 0.00000 0.00000 0.00000 0.00468 0.00000 0.00000 D19 -2.01071 -0.00019 0.00000 0.00293 0.00451 -2.00620 D20 -1.11230 0.00060 0.00000 -0.00235 -0.00161 -1.11391 D21 1.62902 0.00044 0.00000 0.03045 0.03218 1.66120 D22 0.65565 -0.00051 0.00000 -0.01399 -0.00915 0.64650 D23 -2.88621 -0.00067 0.00000 0.01881 0.02464 -2.86158 D24 -3.06325 0.00016 0.00000 -0.00068 -0.00197 -3.06523 D25 -0.32194 0.00000 0.00000 0.03211 0.03181 -0.29012 D26 -0.65565 0.00051 0.00000 0.01010 0.00915 -0.64650 D27 3.06325 -0.00016 0.00000 -0.00295 0.00197 3.06523 D28 2.88621 0.00067 0.00000 -0.02265 -0.02464 2.86158 D29 0.32194 0.00000 0.00000 -0.03570 -0.03181 0.29012 D30 -1.11230 0.00060 0.00000 -0.00235 -0.00161 -1.11391 D31 1.62902 0.00044 0.00000 0.03045 0.03218 1.66120 D32 0.00000 0.00000 0.00000 0.00437 0.00000 0.00000 D33 2.10200 -0.00036 0.00000 0.00170 0.00233 2.10433 D34 -2.17047 -0.00017 0.00000 0.00331 -0.00218 -2.17265 D35 2.17047 0.00017 0.00000 0.00561 0.00218 2.17265 D36 -2.01071 -0.00019 0.00000 0.00293 0.00451 -2.00620 D37 0.00000 0.00000 0.00000 0.00455 0.00000 0.00000 D38 -2.10200 0.00036 0.00000 0.00735 -0.00233 -2.10433 D39 0.00000 0.00000 0.00000 0.00468 0.00000 0.00000 D40 2.01071 0.00019 0.00000 0.00629 -0.00451 2.00620 D41 1.11230 -0.00060 0.00000 -0.00185 0.00161 1.11391 D42 -1.62902 -0.00044 0.00000 -0.03460 -0.03218 -1.66120 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.052098 0.001800 NO RMS Displacement 0.010677 0.001200 NO Predicted change in Energy=-6.244468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881756 -2.226787 -1.433379 2 6 0 -0.610645 -0.914413 -1.783743 3 6 0 -0.668676 0.103863 -0.846550 4 6 0 0.848063 -0.379233 0.521382 5 6 0 1.389559 -1.551498 0.020223 6 6 0 0.634982 -2.709884 -0.065446 7 1 0 -0.760198 -3.004802 -2.164524 8 1 0 -0.033819 -0.742359 -2.676522 9 1 0 2.262140 -1.473645 -0.605818 10 1 0 -0.069311 -2.925988 0.710866 11 1 0 1.059487 -3.584390 -0.523367 12 1 0 -1.653613 -2.421372 -0.718001 13 1 0 -0.384870 1.100496 -1.130861 14 1 0 -1.426026 0.067951 -0.091221 15 1 0 0.158276 -0.436666 1.337646 16 1 0 1.434815 0.520908 0.510295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385129 0.000000 3 C 2.412820 1.385129 0.000000 4 C 3.197940 2.779901 2.098837 0.000000 5 C 2.779901 2.767849 2.779901 1.385129 0.000000 6 C 2.098837 2.779901 3.197940 2.412820 1.385129 7 H 1.074549 2.130044 3.377755 4.085854 3.392148 8 H 2.113748 1.076748 2.113748 3.337090 3.154860 9 H 3.337090 3.154860 3.337090 2.113748 1.076748 10 H 2.397235 3.250008 3.459015 2.713566 2.120027 11 H 2.537643 3.392148 4.085854 3.377755 2.130044 12 H 1.070230 2.120027 2.713566 3.459015 3.250008 13 H 3.377755 2.130044 1.074549 2.537643 3.392148 14 H 2.713566 2.120027 1.070230 2.397235 3.250008 15 H 3.459015 3.250008 2.397235 1.070230 2.120027 16 H 4.085854 3.392148 2.537643 1.074549 2.130044 6 7 8 9 10 6 C 0.000000 7 H 2.537643 0.000000 8 H 3.337090 2.430724 0.000000 9 H 2.113748 3.729415 3.177109 0.000000 10 H 1.070230 2.958277 4.030372 3.046083 0.000000 11 H 1.074549 2.518049 3.729415 2.430724 1.797501 12 H 2.397235 1.797501 3.046083 4.030372 2.192331 13 H 4.085854 4.250035 2.430724 3.729415 4.438932 14 H 3.459015 3.766128 3.046083 4.030372 3.383443 15 H 2.713566 4.438932 4.030372 3.046083 2.577086 16 H 3.377755 4.939977 3.729415 2.430724 3.766128 11 12 13 14 15 11 H 0.000000 12 H 2.958277 0.000000 13 H 4.939977 3.766128 0.000000 14 H 4.438932 2.577086 1.797501 0.000000 15 H 3.766128 3.383443 2.958277 2.192331 0.000000 16 H 4.250035 4.438932 2.518049 2.958277 1.797501 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 -1.206410 1.049419 0.178564 2 6 0 0.000000 1.383924 -0.414111 3 6 0 1.206410 1.049419 0.178564 4 6 0 1.206410 -1.049419 0.178564 5 6 0 0.000000 -1.383924 -0.414111 6 6 0 -1.206410 -1.049419 0.178564 7 1 0 -2.125018 1.259024 -0.338042 8 1 0 0.000000 1.588555 -1.471236 9 1 0 0.000000 -1.588555 -1.471236 10 1 0 -1.288543 -1.096165 1.244613 11 1 0 -2.125018 -1.259024 -0.338042 12 1 0 -1.288543 1.096165 1.244613 13 1 0 2.125018 1.259024 -0.338042 14 1 0 1.288543 1.096165 1.244613 15 1 0 1.288543 -1.096165 1.244613 16 1 0 2.125018 -1.259024 -0.338042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338952 3.8327845 2.4076459 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 229.5517415829 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602292387 A.U. after 9 cycles Convg = 0.6712D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540798 0.001792150 -0.005348306 2 6 -0.003723944 0.000185961 0.000613620 3 6 0.000456355 0.000868513 -0.005580866 4 6 0.005525779 -0.000746149 -0.001008800 5 6 -0.000350576 -0.000888491 0.003656029 6 6 0.005610222 0.000177488 -0.000776240 7 1 0.000223854 0.000552134 -0.000588129 8 1 0.001436867 -0.000504984 0.001483864 9 1 -0.001629676 0.000471740 -0.001281822 10 1 -0.003123028 0.000680192 0.002017224 11 1 0.000727739 0.000391641 -0.000133679 12 1 -0.001535065 0.000174410 0.003449394 13 1 0.000151428 -0.000240055 -0.000787592 14 1 -0.001689052 -0.001509893 0.003025307 15 1 -0.003277016 -0.001004110 0.001593138 16 1 0.000655313 -0.000400548 -0.000333142 ------------------------------------------------------------------- Cartesian Forces: Max 0.005610222 RMS 0.002169770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003381080 RMS 0.001062303 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00588 0.01376 0.01405 0.01976 0.03247 Eigenvalues --- 0.03982 0.04151 0.05308 0.05309 0.06048 Eigenvalues --- 0.06174 0.06450 0.06700 0.06780 0.06994 Eigenvalues --- 0.07864 0.08171 0.08210 0.08284 0.08653 Eigenvalues --- 0.09933 0.09934 0.14961 0.14987 0.16086 Eigenvalues --- 0.16600 0.19283 0.30843 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34476 Eigenvalues --- 0.34598 0.35243 0.38495 0.39843 0.40563 Eigenvalues --- 0.42175 0.505721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21765 0.21765 0.21460 0.21460 0.21460 D15 D37 D16 D33 D17 1 0.21460 0.21155 0.21155 0.21048 0.21048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 -0.00303 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01376 3 R3 0.00301 0.00000 -0.00007 0.01405 4 R4 -0.05309 0.00303 0.00000 0.01976 5 R5 0.00000 0.00000 -0.00051 0.03247 6 R6 0.58310 0.00000 0.00000 0.03982 7 R7 -0.00410 0.00000 0.00000 0.04151 8 R8 -0.00301 0.00000 0.00000 0.05308 9 R9 -0.05309 -0.00303 0.00000 0.05309 10 R10 -0.00301 0.00000 -0.00010 0.06048 11 R11 -0.00410 0.00000 0.00000 0.06174 12 R12 0.05309 0.00303 0.00000 0.06450 13 R13 0.00000 0.00000 0.00000 0.06700 14 R14 0.00301 0.00000 0.00000 0.06780 15 R15 0.00410 0.00000 0.00161 0.06994 16 R16 -0.58310 0.00000 0.00000 0.07864 17 A1 -0.04617 0.01089 -0.00018 0.08171 18 A2 -0.01714 -0.00921 0.00000 0.08210 19 A3 -0.02231 0.00120 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08653 21 A5 -0.00675 -0.00443 0.00000 0.09933 22 A6 0.00675 0.00443 0.00063 0.09934 23 A7 -0.10973 0.00876 0.00000 0.14961 24 A8 0.04617 -0.01089 0.00000 0.14987 25 A9 0.01714 0.00921 0.00000 0.16086 26 A10 -0.04330 0.00994 -0.00266 0.16600 27 A11 -0.00032 -0.01342 0.00000 0.19283 28 A12 0.02231 -0.00120 0.00157 0.30843 29 A13 -0.10973 -0.00876 0.00000 0.34436 30 A14 -0.00032 0.01342 0.00000 0.34436 31 A15 -0.04330 -0.00994 0.00000 0.34436 32 A16 0.01714 -0.00921 0.00000 0.34441 33 A17 0.04617 0.01089 0.00000 0.34441 34 A18 0.02231 0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00090 0.34476 36 A20 0.00675 -0.00443 0.00000 0.34598 37 A21 -0.00675 0.00443 0.00659 0.35243 38 A22 -0.01714 0.00921 0.00000 0.38495 39 A23 -0.04617 -0.01089 0.00061 0.39843 40 A24 -0.02231 -0.00120 0.00000 0.40563 41 A25 0.10973 -0.00876 0.00000 0.42175 42 A26 0.04330 -0.00994 -0.00647 0.50572 43 A27 0.00032 0.01342 0.000001000.00000 44 A28 0.10973 0.00876 0.000001000.00000 45 A29 0.00032 -0.01342 0.000001000.00000 46 A30 0.04330 0.00994 0.000001000.00000 47 D1 -0.16455 -0.08457 0.000001000.00000 48 D2 -0.16318 -0.08367 0.000001000.00000 49 D3 0.00547 -0.09039 0.000001000.00000 50 D4 0.00683 -0.08949 0.000001000.00000 51 D5 -0.05555 -0.09781 0.000001000.00000 52 D6 -0.16455 -0.08457 0.000001000.00000 53 D7 0.00547 -0.09039 0.000001000.00000 54 D8 -0.05419 -0.09692 0.000001000.00000 55 D9 -0.16318 -0.08367 0.000001000.00000 56 D10 0.00683 -0.08949 0.000001000.00000 57 D11 0.00000 0.20331 0.000001000.00000 58 D12 0.00381 0.21048 0.000001000.00000 59 D13 -0.01298 0.20743 0.000001000.00000 60 D14 0.01298 0.20743 0.000001000.00000 61 D15 0.01680 0.21460 0.000001000.00000 62 D16 0.00000 0.21155 0.000001000.00000 63 D17 -0.00381 0.21048 0.000001000.00000 64 D18 0.00000 0.21765 0.000001000.00000 65 D19 -0.01680 0.21460 0.000001000.00000 66 D20 0.05555 -0.09781 0.000001000.00000 67 D21 0.05419 -0.09692 0.000001000.00000 68 D22 -0.00547 -0.09039 0.000001000.00000 69 D23 -0.00683 -0.08949 0.000001000.00000 70 D24 0.16455 -0.08457 0.000001000.00000 71 D25 0.16318 -0.08367 0.000001000.00000 72 D26 -0.00547 -0.09039 0.000001000.00000 73 D27 0.16455 -0.08457 0.000001000.00000 74 D28 -0.00683 -0.08949 0.000001000.00000 75 D29 0.16318 -0.08367 0.000001000.00000 76 D30 -0.05555 -0.09781 0.000001000.00000 77 D31 -0.05419 -0.09692 0.000001000.00000 78 D32 0.00000 0.20331 0.000001000.00000 79 D33 0.00381 0.21048 0.000001000.00000 80 D34 -0.01298 0.20743 0.000001000.00000 81 D35 0.01298 0.20743 0.000001000.00000 82 D36 0.01680 0.21460 0.000001000.00000 83 D37 0.00000 0.21155 0.000001000.00000 84 D38 -0.00381 0.21048 0.000001000.00000 85 D39 0.00000 0.21765 0.000001000.00000 86 D40 -0.01680 0.21460 0.000001000.00000 87 D41 0.05555 -0.09781 0.000001000.00000 88 D42 0.05419 -0.09692 0.000001000.00000 RFO step: Lambda0=5.882372380D-03 Lambda=-3.09527080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441749 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 4.33D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61752 -0.00217 0.00000 -0.00304 -0.00280 2.61471 R2 2.03060 0.00003 0.00000 -0.00002 -0.00002 2.03058 R3 2.02244 0.00338 0.00000 0.00912 0.00729 2.02973 R4 2.61752 -0.00217 0.00000 -0.00300 -0.00280 2.61471 R5 2.03476 -0.00054 0.00000 0.00046 0.00046 2.03522 R6 3.96623 0.00286 0.00000 0.00930 0.00905 3.97528 R7 2.03060 0.00003 0.00000 -0.00002 -0.00002 2.03058 R8 2.02244 0.00338 0.00000 0.00912 0.00729 2.02973 R9 2.61752 -0.00217 0.00000 -0.00304 -0.00280 2.61471 R10 2.02244 0.00338 0.00000 0.00912 0.00729 2.02973 R11 2.03060 0.00003 0.00000 -0.00002 -0.00002 2.03058 R12 2.61752 -0.00217 0.00000 -0.00300 -0.00280 2.61471 R13 2.03476 -0.00054 0.00000 0.00046 0.00046 2.03522 R14 2.02244 0.00338 0.00000 0.00912 0.00729 2.02973 R15 2.03060 0.00003 0.00000 -0.00002 -0.00002 2.03058 R16 3.96623 0.00286 0.00000 0.00930 0.00905 3.97528 A1 2.08490 -0.00034 0.00000 -0.00142 -0.00137 2.08353 A2 2.07431 -0.00018 0.00000 -0.00238 -0.00128 2.07303 A3 1.98751 0.00069 0.00000 0.00714 0.00547 1.99299 A4 2.11436 0.00027 0.00000 -0.00341 -0.00409 2.11026 A5 2.05554 -0.00026 0.00000 0.00105 0.00143 2.05697 A6 2.05554 -0.00026 0.00000 0.00109 0.00143 2.05697 A7 1.81471 0.00026 0.00000 0.00111 0.00110 1.81580 A8 2.08490 -0.00034 0.00000 -0.00154 -0.00137 2.08353 A9 2.07431 -0.00018 0.00000 -0.00228 -0.00128 2.07303 A10 1.76712 0.00034 0.00000 -0.00242 -0.00218 1.76493 A11 1.61449 -0.00089 0.00000 -0.00454 -0.00392 1.61057 A12 1.98751 0.00069 0.00000 0.00713 0.00547 1.99299 A13 1.81471 0.00026 0.00000 0.00102 0.00110 1.81580 A14 1.61449 -0.00089 0.00000 -0.00440 -0.00392 1.61057 A15 1.76712 0.00034 0.00000 -0.00253 -0.00218 1.76493 A16 2.07431 -0.00018 0.00000 -0.00238 -0.00128 2.07303 A17 2.08490 -0.00034 0.00000 -0.00142 -0.00137 2.08353 A18 1.98751 0.00069 0.00000 0.00714 0.00547 1.99299 A19 2.11436 0.00027 0.00000 -0.00341 -0.00409 2.11026 A20 2.05554 -0.00026 0.00000 0.00105 0.00143 2.05697 A21 2.05554 -0.00026 0.00000 0.00109 0.00143 2.05697 A22 2.07431 -0.00018 0.00000 -0.00228 -0.00128 2.07303 A23 2.08490 -0.00034 0.00000 -0.00154 -0.00137 2.08353 A24 1.98751 0.00069 0.00000 0.00713 0.00547 1.99299 A25 1.81471 0.00026 0.00000 0.00102 0.00110 1.81580 A26 1.76712 0.00034 0.00000 -0.00253 -0.00218 1.76493 A27 1.61449 -0.00089 0.00000 -0.00440 -0.00392 1.61057 A28 1.81471 0.00026 0.00000 0.00111 0.00110 1.81580 A29 1.61449 -0.00089 0.00000 -0.00454 -0.00392 1.61057 A30 1.76712 0.00034 0.00000 -0.00242 -0.00218 1.76493 D1 -3.06523 0.00026 0.00000 0.00289 0.00258 -3.06265 D2 -0.29012 -0.00058 0.00000 -0.00073 -0.00081 -0.29093 D3 0.64650 -0.00028 0.00000 -0.00575 -0.00454 0.64196 D4 -2.86158 -0.00112 0.00000 -0.00937 -0.00793 -2.86950 D5 1.11391 -0.00069 0.00000 -0.00080 0.00005 1.11396 D6 3.06523 -0.00026 0.00000 -0.00379 -0.00258 3.06265 D7 -0.64650 0.00028 0.00000 0.00478 0.00454 -0.64196 D8 -1.66120 0.00014 0.00000 0.00283 0.00344 -1.65776 D9 0.29012 0.00058 0.00000 -0.00016 0.00081 0.29093 D10 2.86158 0.00112 0.00000 0.00841 0.00793 2.86950 D11 0.00000 0.00000 0.00000 0.00109 0.00000 0.00000 D12 -2.10433 0.00042 0.00000 0.00476 0.00236 -2.10197 D13 2.17265 -0.00013 0.00000 -0.00118 -0.00203 2.17063 D14 -2.17265 0.00013 0.00000 0.00339 0.00203 -2.17063 D15 2.00620 0.00055 0.00000 0.00707 0.00439 2.01059 D16 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D17 2.10433 -0.00042 0.00000 -0.00252 -0.00236 2.10197 D18 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D19 -2.00620 -0.00055 0.00000 -0.00478 -0.00439 -2.01059 D20 -1.11391 0.00069 0.00000 -0.00025 -0.00005 -1.11396 D21 1.66120 -0.00014 0.00000 -0.00387 -0.00344 1.65776 D22 0.64650 -0.00028 0.00000 -0.00575 -0.00454 0.64196 D23 -2.86158 -0.00112 0.00000 -0.00937 -0.00793 -2.86950 D24 -3.06523 0.00026 0.00000 0.00289 0.00258 -3.06265 D25 -0.29012 -0.00058 0.00000 -0.00073 -0.00081 -0.29093 D26 -0.64650 0.00028 0.00000 0.00478 0.00454 -0.64196 D27 3.06523 -0.00026 0.00000 -0.00379 -0.00258 3.06265 D28 2.86158 0.00112 0.00000 0.00841 0.00793 2.86950 D29 0.29012 0.00058 0.00000 -0.00016 0.00081 0.29093 D30 -1.11391 0.00069 0.00000 -0.00025 -0.00005 -1.11396 D31 1.66120 -0.00014 0.00000 -0.00387 -0.00344 1.65776 D32 0.00000 0.00000 0.00000 0.00109 0.00000 0.00000 D33 2.10433 -0.00042 0.00000 -0.00252 -0.00236 2.10197 D34 -2.17265 0.00013 0.00000 0.00339 0.00203 -2.17063 D35 2.17265 -0.00013 0.00000 -0.00118 -0.00203 2.17063 D36 -2.00620 -0.00055 0.00000 -0.00478 -0.00439 -2.01059 D37 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D38 -2.10433 0.00042 0.00000 0.00476 0.00236 -2.10197 D39 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D40 2.00620 0.00055 0.00000 0.00707 0.00439 2.01059 D41 1.11391 -0.00069 0.00000 -0.00080 0.00005 1.11396 D42 -1.66120 0.00014 0.00000 0.00283 0.00344 -1.65776 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.014090 0.001800 NO RMS Displacement 0.003953 0.001200 NO Predicted change in Energy=-1.502995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883052 -2.223607 -1.434494 2 6 0 -0.612045 -0.913409 -1.787219 3 6 0 -0.670446 0.101854 -0.848973 4 6 0 0.849755 -0.382345 0.522082 5 6 0 1.393229 -1.552109 0.021320 6 6 0 0.637149 -2.707806 -0.063440 7 1 0 -0.759555 -3.002357 -2.164511 8 1 0 -0.033049 -0.741811 -2.678976 9 1 0 2.264600 -1.473635 -0.606748 10 1 0 -0.072683 -2.919492 0.714373 11 1 0 1.060259 -3.581986 -0.523237 12 1 0 -1.654606 -2.415634 -0.712348 13 1 0 -0.384655 1.098263 -1.132026 14 1 0 -1.428225 0.060495 -0.088890 15 1 0 0.153698 -0.443364 1.337831 16 1 0 1.435160 0.518634 0.509248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383646 0.000000 3 C 2.407447 1.383646 0.000000 4 C 3.197038 2.784197 2.103627 0.000000 5 C 2.784197 2.774864 2.784197 1.383646 0.000000 6 C 2.103627 2.784197 3.197038 2.407447 1.383646 7 H 1.074536 2.127865 3.372641 4.083151 3.393457 8 H 2.113518 1.076993 2.113518 3.339960 3.159502 9 H 3.339960 3.159502 3.339960 2.113518 1.076993 10 H 2.399705 3.251652 3.453969 2.706471 2.121075 11 H 2.540087 3.393457 4.083151 3.372641 2.127865 12 H 1.074088 2.121075 2.706471 3.453969 3.251652 13 H 3.372641 2.127865 1.074536 2.540087 3.393457 14 H 2.706471 2.121075 1.074088 2.399705 3.251652 15 H 3.453969 3.251652 2.399705 1.074088 2.121075 16 H 4.083151 3.393457 2.540087 1.074536 2.127865 6 7 8 9 10 6 C 0.000000 7 H 2.540087 0.000000 8 H 3.339960 2.429517 0.000000 9 H 2.113518 3.729495 3.179448 0.000000 10 H 1.074088 2.960850 4.032207 3.049387 0.000000 11 H 1.074536 2.518228 3.729495 2.429517 1.803922 12 H 2.399705 1.803922 3.049387 4.032207 2.189038 13 H 4.083151 4.245193 2.429517 3.729495 4.432705 14 H 3.453969 3.759838 3.049387 4.032207 3.370912 15 H 2.706471 4.432705 4.032207 3.049387 2.563428 16 H 3.372641 4.935903 3.729495 2.429517 3.759838 11 12 13 14 15 11 H 0.000000 12 H 2.960850 0.000000 13 H 4.935903 3.759838 0.000000 14 H 4.432705 2.563428 1.803922 0.000000 15 H 3.759838 3.370912 2.960850 2.189038 0.000000 16 H 4.245193 4.432705 2.518228 2.960850 1.803922 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 -1.203724 1.051814 0.178669 2 6 0 0.000000 1.387432 -0.415372 3 6 0 1.203724 1.051814 0.178669 4 6 0 1.203724 -1.051814 0.178669 5 6 0 0.000000 -1.387432 -0.415372 6 6 0 -1.203724 -1.051814 0.178669 7 1 0 -2.122596 1.259114 -0.338368 8 1 0 0.000000 1.589724 -1.473197 9 1 0 0.000000 -1.589724 -1.473197 10 1 0 -1.281714 -1.094519 1.249071 11 1 0 -2.122596 -1.259114 -0.338368 12 1 0 -1.281714 1.094519 1.249071 13 1 0 2.122596 1.259114 -0.338368 14 1 0 1.281714 1.094519 1.249071 15 1 0 1.281714 -1.094519 1.249071 16 1 0 2.122596 -1.259114 -0.338368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477257 3.8167839 2.4071219 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 229.5143553770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A2) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A2) (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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602466938 A.U. after 8 cycles Convg = 0.4070D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001136806 -0.000117198 -0.003527002 2 6 -0.002480381 0.000003911 0.000885107 3 6 -0.000947570 0.001952650 -0.003005840 4 6 0.003523209 0.000528662 0.001026314 5 6 -0.000722173 -0.000556096 0.002470818 6 6 0.003333973 -0.001541186 0.000505152 7 1 -0.000246969 0.000229255 -0.000233971 8 1 0.001074939 -0.000478182 0.001508835 9 1 -0.001628188 0.000382791 -0.000929090 10 1 -0.000847795 0.000772726 -0.000129624 11 1 0.000307648 0.000052603 0.000266233 12 1 0.000416867 0.000369919 0.001010963 13 1 -0.000272179 -0.000046488 -0.000303400 14 1 0.000303826 -0.000866518 0.000699644 15 1 -0.000960837 -0.000463710 -0.000440943 16 1 0.000282438 -0.000223139 0.000196804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527002 RMS 0.001308466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002275129 RMS 0.000586798 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00586 0.01062 0.01376 0.01755 0.01980 Eigenvalues --- 0.03983 0.04159 0.05303 0.05316 0.05929 Eigenvalues --- 0.06186 0.06364 0.06446 0.06693 0.06771 Eigenvalues --- 0.07868 0.07947 0.08221 0.08294 0.08663 Eigenvalues --- 0.09768 0.09930 0.14935 0.14961 0.15627 Eigenvalues --- 0.16099 0.19269 0.28748 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34467 Eigenvalues --- 0.34598 0.35668 0.38528 0.40561 0.42169 Eigenvalues --- 0.42898 0.467721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21776 0.21776 0.21473 0.21473 0.21473 D15 D37 D16 D17 D33 1 0.21473 0.21169 0.21169 0.21067 0.21067 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05312 -0.00304 0.00000 0.00586 2 R2 0.00410 0.00000 -0.00231 0.01062 3 R3 0.00301 0.00000 0.00000 0.01376 4 R4 -0.05312 0.00304 0.00042 0.01755 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58294 0.00000 0.00000 0.03983 7 R7 -0.00410 0.00000 0.00000 0.04159 8 R8 -0.00301 0.00000 0.00000 0.05303 9 R9 -0.05312 -0.00304 0.00000 0.05316 10 R10 -0.00301 0.00000 -0.00100 0.05929 11 R11 -0.00410 0.00000 0.00000 0.06186 12 R12 0.05312 0.00304 0.00070 0.06364 13 R13 0.00000 0.00000 0.00000 0.06446 14 R14 0.00301 0.00000 0.00000 0.06693 15 R15 0.00410 0.00000 0.00000 0.06771 16 R16 -0.58294 0.00000 0.00000 0.07868 17 A1 -0.04591 0.01082 -0.00012 0.07947 18 A2 -0.01679 -0.00916 0.00000 0.08221 19 A3 -0.02213 0.00120 0.00000 0.08294 20 A4 0.00000 0.00000 0.00000 0.08663 21 A5 -0.00680 -0.00448 0.00040 0.09768 22 A6 0.00680 0.00448 0.00000 0.09930 23 A7 -0.10983 0.00879 0.00000 0.14935 24 A8 0.04591 -0.01082 0.00000 0.14961 25 A9 0.01679 0.00916 0.00121 0.15627 26 A10 -0.04322 0.00994 0.00000 0.16099 27 A11 -0.00061 -0.01341 0.00000 0.19269 28 A12 0.02213 -0.00120 0.00305 0.28748 29 A13 -0.10983 -0.00879 0.00000 0.34436 30 A14 -0.00061 0.01341 0.00000 0.34436 31 A15 -0.04322 -0.00994 0.00000 0.34436 32 A16 0.01679 -0.00916 0.00000 0.34441 33 A17 0.04591 0.01082 0.00000 0.34441 34 A18 0.02213 0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00025 0.34467 36 A20 0.00680 -0.00448 0.00000 0.34598 37 A21 -0.00680 0.00448 -0.00154 0.35668 38 A22 -0.01679 0.00916 0.00000 0.38528 39 A23 -0.04591 -0.01082 0.00000 0.40561 40 A24 -0.02213 -0.00120 0.00000 0.42169 41 A25 0.10983 -0.00879 -0.00218 0.42898 42 A26 0.04322 -0.00994 -0.00226 0.46772 43 A27 0.00061 0.01341 0.000001000.00000 44 A28 0.10983 0.00879 0.000001000.00000 45 A29 0.00061 -0.01341 0.000001000.00000 46 A30 0.04322 0.00994 0.000001000.00000 47 D1 -0.16465 -0.08427 0.000001000.00000 48 D2 -0.16325 -0.08335 0.000001000.00000 49 D3 0.00538 -0.09011 0.000001000.00000 50 D4 0.00677 -0.08919 0.000001000.00000 51 D5 -0.05587 -0.09755 0.000001000.00000 52 D6 -0.16465 -0.08427 0.000001000.00000 53 D7 0.00538 -0.09011 0.000001000.00000 54 D8 -0.05447 -0.09663 0.000001000.00000 55 D9 -0.16325 -0.08335 0.000001000.00000 56 D10 0.00677 -0.08919 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 0.00379 0.21067 0.000001000.00000 59 D13 -0.01293 0.20763 0.000001000.00000 60 D14 0.01293 0.20763 0.000001000.00000 61 D15 0.01672 0.21473 0.000001000.00000 62 D16 0.00000 0.21169 0.000001000.00000 63 D17 -0.00379 0.21067 0.000001000.00000 64 D18 0.00000 0.21776 0.000001000.00000 65 D19 -0.01672 0.21473 0.000001000.00000 66 D20 0.05587 -0.09755 0.000001000.00000 67 D21 0.05447 -0.09663 0.000001000.00000 68 D22 -0.00538 -0.09011 0.000001000.00000 69 D23 -0.00677 -0.08919 0.000001000.00000 70 D24 0.16465 -0.08427 0.000001000.00000 71 D25 0.16325 -0.08335 0.000001000.00000 72 D26 -0.00538 -0.09011 0.000001000.00000 73 D27 0.16465 -0.08427 0.000001000.00000 74 D28 -0.00677 -0.08919 0.000001000.00000 75 D29 0.16325 -0.08335 0.000001000.00000 76 D30 -0.05587 -0.09755 0.000001000.00000 77 D31 -0.05447 -0.09663 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 0.00379 0.21067 0.000001000.00000 80 D34 -0.01293 0.20763 0.000001000.00000 81 D35 0.01293 0.20763 0.000001000.00000 82 D36 0.01672 0.21473 0.000001000.00000 83 D37 0.00000 0.21169 0.000001000.00000 84 D38 -0.00379 0.21067 0.000001000.00000 85 D39 0.00000 0.21776 0.000001000.00000 86 D40 -0.01672 0.21473 0.000001000.00000 87 D41 0.05587 -0.09755 0.000001000.00000 88 D42 0.05447 -0.09663 0.000001000.00000 RFO step: Lambda0=5.861077157D-03 Lambda=-5.84345239D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01635422 RMS(Int)= 0.00029306 Iteration 2 RMS(Cart)= 0.00034758 RMS(Int)= 0.00013655 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013655 ClnCor: largest displacement from symmetrization is 3.82D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61471 -0.00042 0.00000 0.00085 0.00294 2.61765 R2 2.03058 -0.00004 0.00000 -0.00156 -0.00156 2.02902 R3 2.02973 0.00031 0.00000 -0.00033 -0.01683 2.01291 R4 2.61471 -0.00042 0.00000 0.00113 0.00294 2.61765 R5 2.03522 -0.00075 0.00000 0.00019 0.00018 2.03540 R6 3.97528 0.00228 0.00000 0.05318 0.05094 4.02622 R7 2.03058 -0.00004 0.00000 -0.00156 -0.00156 2.02902 R8 2.02973 0.00031 0.00000 -0.00033 -0.01683 2.01291 R9 2.61471 -0.00042 0.00000 0.00085 0.00294 2.61765 R10 2.02973 0.00031 0.00000 -0.00033 -0.01683 2.01291 R11 2.03058 -0.00004 0.00000 -0.00156 -0.00156 2.02902 R12 2.61471 -0.00042 0.00000 0.00113 0.00294 2.61765 R13 2.03522 -0.00075 0.00000 0.00019 0.00018 2.03540 R14 2.02973 0.00031 0.00000 -0.00033 -0.01683 2.01291 R15 2.03058 -0.00004 0.00000 -0.00156 -0.00156 2.02902 R16 3.97528 0.00228 0.00000 0.05318 0.05094 4.02622 A1 2.08353 0.00003 0.00000 0.00765 0.00771 2.09124 A2 2.07303 -0.00013 0.00000 -0.00684 0.00267 2.07570 A3 1.99299 0.00027 0.00000 0.02397 0.00920 2.00218 A4 2.11026 0.00176 0.00000 0.00819 0.00202 2.11228 A5 2.05697 -0.00093 0.00000 -0.00386 -0.00037 2.05661 A6 2.05697 -0.00093 0.00000 -0.00344 -0.00037 2.05661 A7 1.81580 -0.00029 0.00000 -0.01578 -0.01600 1.79981 A8 2.08353 0.00003 0.00000 0.00663 0.00771 2.09124 A9 2.07303 -0.00013 0.00000 -0.00598 0.00267 2.07570 A10 1.76493 0.00043 0.00000 -0.01604 -0.01393 1.75101 A11 1.61057 -0.00045 0.00000 -0.01257 -0.00723 1.60334 A12 1.99299 0.00027 0.00000 0.02386 0.00920 2.00218 A13 1.81580 -0.00029 0.00000 -0.01661 -0.01600 1.79981 A14 1.61057 -0.00045 0.00000 -0.01131 -0.00723 1.60334 A15 1.76493 0.00043 0.00000 -0.01697 -0.01393 1.75101 A16 2.07303 -0.00013 0.00000 -0.00684 0.00267 2.07570 A17 2.08353 0.00003 0.00000 0.00765 0.00771 2.09124 A18 1.99299 0.00027 0.00000 0.02397 0.00920 2.00218 A19 2.11026 0.00176 0.00000 0.00819 0.00202 2.11228 A20 2.05697 -0.00093 0.00000 -0.00386 -0.00037 2.05661 A21 2.05697 -0.00093 0.00000 -0.00344 -0.00037 2.05661 A22 2.07303 -0.00013 0.00000 -0.00598 0.00267 2.07570 A23 2.08353 0.00003 0.00000 0.00663 0.00771 2.09124 A24 1.99299 0.00027 0.00000 0.02386 0.00920 2.00218 A25 1.81580 -0.00029 0.00000 -0.01661 -0.01600 1.79981 A26 1.76493 0.00043 0.00000 -0.01697 -0.01393 1.75101 A27 1.61057 -0.00045 0.00000 -0.01131 -0.00723 1.60334 A28 1.81580 -0.00029 0.00000 -0.01578 -0.01600 1.79981 A29 1.61057 -0.00045 0.00000 -0.01257 -0.00723 1.60334 A30 1.76493 0.00043 0.00000 -0.01604 -0.01393 1.75101 D1 -3.06265 0.00006 0.00000 -0.00458 -0.00708 -3.06973 D2 -0.29093 -0.00047 0.00000 -0.00268 -0.00328 -0.29421 D3 0.64196 -0.00035 0.00000 -0.05974 -0.04929 0.59267 D4 -2.86950 -0.00088 0.00000 -0.05784 -0.04549 -2.91499 D5 1.11396 -0.00041 0.00000 0.02455 0.03195 1.14592 D6 3.06265 -0.00006 0.00000 -0.00334 0.00708 3.06973 D7 -0.64196 0.00035 0.00000 0.05127 0.04929 -0.59267 D8 -1.65776 0.00012 0.00000 0.02274 0.02815 -1.62960 D9 0.29093 0.00047 0.00000 -0.00515 0.00328 0.29421 D10 2.86950 0.00088 0.00000 0.04946 0.04549 2.91499 D11 0.00000 0.00000 0.00000 0.00956 0.00000 0.00000 D12 -2.10197 0.00033 0.00000 0.02348 0.00232 -2.09965 D13 2.17063 0.00010 0.00000 0.00382 -0.00367 2.16695 D14 -2.17063 -0.00010 0.00000 0.01568 0.00367 -2.16695 D15 2.01059 0.00023 0.00000 0.02960 0.00599 2.01659 D16 0.00000 0.00000 0.00000 0.00994 0.00000 0.00000 D17 2.10197 -0.00033 0.00000 -0.00370 -0.00232 2.09965 D18 0.00000 0.00000 0.00000 0.01022 0.00000 0.00000 D19 -2.01059 -0.00023 0.00000 -0.00944 -0.00599 -2.01659 D20 -1.11396 0.00041 0.00000 -0.03371 -0.03195 -1.14592 D21 1.65776 -0.00012 0.00000 -0.03182 -0.02815 1.62960 D22 0.64196 -0.00035 0.00000 -0.05974 -0.04929 0.59267 D23 -2.86950 -0.00088 0.00000 -0.05784 -0.04549 -2.91499 D24 -3.06265 0.00006 0.00000 -0.00458 -0.00708 -3.06973 D25 -0.29093 -0.00047 0.00000 -0.00268 -0.00328 -0.29421 D26 -0.64196 0.00035 0.00000 0.05127 0.04929 -0.59267 D27 3.06265 -0.00006 0.00000 -0.00334 0.00708 3.06973 D28 2.86950 0.00088 0.00000 0.04946 0.04549 2.91499 D29 0.29093 0.00047 0.00000 -0.00515 0.00328 0.29421 D30 -1.11396 0.00041 0.00000 -0.03371 -0.03195 -1.14592 D31 1.65776 -0.00012 0.00000 -0.03182 -0.02815 1.62960 D32 0.00000 0.00000 0.00000 0.00956 0.00000 0.00000 D33 2.10197 -0.00033 0.00000 -0.00370 -0.00232 2.09965 D34 -2.17063 -0.00010 0.00000 0.01568 0.00367 -2.16695 D35 2.17063 0.00010 0.00000 0.00382 -0.00367 2.16695 D36 -2.01059 -0.00023 0.00000 -0.00944 -0.00599 -2.01659 D37 0.00000 0.00000 0.00000 0.00994 0.00000 0.00000 D38 -2.10197 0.00033 0.00000 0.02348 0.00232 -2.09965 D39 0.00000 0.00000 0.00000 0.01022 0.00000 0.00000 D40 2.01059 0.00023 0.00000 0.02960 0.00599 2.01659 D41 1.11396 -0.00041 0.00000 0.02455 0.03195 1.14592 D42 -1.65776 0.00012 0.00000 0.02274 0.02815 -1.62960 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.068749 0.001800 NO RMS Displacement 0.014979 0.001200 NO Predicted change in Energy= 1.160301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898033 -2.223348 -1.438472 2 6 0 -0.604042 -0.914755 -1.784781 3 6 0 -0.685067 0.106055 -0.851957 4 6 0 0.854614 -0.384349 0.536667 5 6 0 1.390129 -1.549919 0.013744 6 6 0 0.641648 -2.713752 -0.049848 7 1 0 -0.765285 -3.008853 -2.158344 8 1 0 0.003332 -0.750185 -2.658926 9 1 0 2.241309 -1.463004 -0.640515 10 1 0 -0.067656 -2.912876 0.719472 11 1 0 1.052544 -3.587850 -0.518860 12 1 0 -1.657432 -2.406516 -0.714331 13 1 0 -0.389452 1.101969 -1.123290 14 1 0 -1.432477 0.054011 -0.094801 15 1 0 0.157298 -0.452348 1.339002 16 1 0 1.428377 0.522972 0.516193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385199 0.000000 3 C 2.411529 1.385199 0.000000 4 C 3.217897 2.792512 2.130584 0.000000 5 C 2.792512 2.759500 2.792512 1.385199 0.000000 6 C 2.130584 2.792512 3.217897 2.411529 1.385199 7 H 1.073711 2.133259 3.378717 4.095751 3.390024 8 H 2.114752 1.077087 2.114752 3.327211 3.115436 9 H 3.327211 3.115436 3.327211 2.114752 1.077087 10 H 2.412819 3.248304 3.458978 2.697674 2.116800 11 H 2.551921 3.390024 4.095751 3.378717 2.133259 12 H 1.065184 2.116800 2.697674 3.458978 3.248304 13 H 3.378717 2.133259 1.073711 2.551921 3.390024 14 H 2.697674 2.116800 1.065184 2.412819 3.248304 15 H 3.458978 3.248304 2.412819 1.065184 2.116800 16 H 4.095751 3.390024 2.551921 1.073711 2.133259 6 7 8 9 10 6 C 0.000000 7 H 2.551921 0.000000 8 H 3.327211 2.437813 0.000000 9 H 2.114752 3.705815 3.096876 0.000000 10 H 1.065184 2.962722 4.011963 3.046804 0.000000 11 H 1.073711 2.515481 3.705815 2.437813 1.801085 12 H 2.412819 1.801085 3.046804 4.011963 2.199904 13 H 4.095751 4.255754 2.437813 3.705815 4.429256 14 H 3.458978 3.752931 3.046804 4.011963 3.365738 15 H 2.697674 4.429256 4.011963 3.046804 2.547276 16 H 3.378717 4.943591 3.705815 2.437813 3.752931 11 12 13 14 15 11 H 0.000000 12 H 2.962722 0.000000 13 H 4.943591 3.752931 0.000000 14 H 4.429256 2.547276 1.801085 0.000000 15 H 3.752931 3.365738 2.962722 2.199904 0.000000 16 H 4.255754 4.429256 2.515481 2.962722 1.801085 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 -1.205765 1.065292 0.182803 2 6 0 0.000000 1.379750 -0.422197 3 6 0 1.205765 1.065292 0.182803 4 6 0 1.205765 -1.065292 0.182803 5 6 0 0.000000 -1.379750 -0.422197 6 6 0 -1.205765 -1.065292 0.182803 7 1 0 -2.127877 1.257741 -0.332490 8 1 0 0.000000 1.548438 -1.485992 9 1 0 0.000000 -1.548438 -1.485992 10 1 0 -1.273638 -1.099952 1.245257 11 1 0 -2.127877 -1.257741 -0.332490 12 1 0 -1.273638 1.099952 1.245257 13 1 0 2.127877 1.257741 -0.332490 14 1 0 1.273638 1.099952 1.245257 15 1 0 1.273638 -1.099952 1.245257 16 1 0 2.127877 -1.257741 -0.332490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5283847 3.7920462 2.3971218 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 229.1808796415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602341734 A.U. after 10 cycles Convg = 0.1601D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006774157 0.004177163 -0.006361224 2 6 -0.004813212 -0.000205691 0.002564624 3 6 0.006229094 -0.001784675 -0.007862340 4 6 0.006535582 -0.001882295 -0.007585922 5 6 -0.002270266 -0.001015645 0.004858084 6 6 0.007080645 0.004079544 -0.006084806 7 1 -0.000471498 0.000375477 -0.000760648 8 1 -0.000157227 -0.000247532 0.001040188 9 1 -0.001055207 0.000038484 0.000230309 10 1 -0.004640115 -0.001026772 0.005077249 11 1 0.000862401 -0.000049383 0.000442383 12 1 -0.004917991 -0.000938266 0.004826635 13 1 -0.000495528 0.000112640 -0.000826827 14 1 -0.004888542 -0.000616161 0.004907737 15 1 -0.004610666 -0.000704667 0.005158351 16 1 0.000838371 -0.000312220 0.000376204 ------------------------------------------------------------------- Cartesian Forces: Max 0.007862340 RMS 0.003748173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006948790 RMS 0.001797659 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 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00587 0.01268 0.01409 0.01980 0.01991 Eigenvalues --- 0.04025 0.04115 0.05274 0.05342 0.05880 Eigenvalues --- 0.06239 0.06397 0.06497 0.06580 0.06735 Eigenvalues --- 0.07897 0.07909 0.08188 0.08257 0.08623 Eigenvalues --- 0.09725 0.09766 0.14958 0.14979 0.15569 Eigenvalues --- 0.15859 0.19150 0.28826 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34470 Eigenvalues --- 0.34598 0.35887 0.38533 0.40545 0.42225 Eigenvalues --- 0.42247 0.471011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21807 0.21807 0.21513 0.21513 0.21513 D15 D37 D16 D33 D17 1 0.21513 0.21220 0.21220 0.21050 0.21050 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 -0.00310 0.00000 0.00587 2 R2 0.00410 0.00000 0.00060 0.01268 3 R3 0.00301 0.00000 0.00000 0.01409 4 R4 -0.05325 0.00310 0.00000 0.01980 5 R5 0.00000 0.00000 -0.00117 0.01991 6 R6 0.58246 0.00000 0.00000 0.04025 7 R7 -0.00410 0.00000 0.00000 0.04115 8 R8 -0.00301 0.00000 0.00000 0.05274 9 R9 -0.05325 -0.00310 0.00000 0.05342 10 R10 -0.00301 0.00000 -0.00110 0.05880 11 R11 -0.00410 0.00000 0.00000 0.06239 12 R12 0.05325 0.00310 0.00000 0.06397 13 R13 0.00000 0.00000 0.00033 0.06497 14 R14 0.00301 0.00000 0.00000 0.06580 15 R15 0.00410 0.00000 0.00000 0.06735 16 R16 -0.58246 0.00000 0.00000 0.07897 17 A1 -0.04296 0.01118 0.00032 0.07909 18 A2 -0.01460 -0.00951 0.00000 0.08188 19 A3 -0.02069 0.00121 0.00000 0.08257 20 A4 0.00000 0.00000 0.00000 0.08623 21 A5 -0.00713 -0.00442 -0.00002 0.09725 22 A6 0.00713 0.00442 0.00000 0.09766 23 A7 -0.10950 0.00917 0.00000 0.14958 24 A8 0.04296 -0.01118 0.00000 0.14979 25 A9 0.01460 0.00951 0.00174 0.15569 26 A10 -0.04256 0.01020 0.00000 0.15859 27 A11 -0.00086 -0.01360 0.00000 0.19150 28 A12 0.02069 -0.00121 0.00648 0.28826 29 A13 -0.10950 -0.00917 0.00000 0.34436 30 A14 -0.00086 0.01360 0.00000 0.34436 31 A15 -0.04256 -0.01020 0.00000 0.34436 32 A16 0.01460 -0.00951 0.00000 0.34441 33 A17 0.04296 0.01118 0.00000 0.34441 34 A18 0.02069 0.00121 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00105 0.34470 36 A20 0.00713 -0.00442 0.00000 0.34598 37 A21 -0.00713 0.00442 -0.00924 0.35887 38 A22 -0.01460 0.00951 0.00000 0.38533 39 A23 -0.04296 -0.01118 0.00000 0.40545 40 A24 -0.02069 -0.00121 0.00000 0.42225 41 A25 0.10950 -0.00917 0.00760 0.42247 42 A26 0.04256 -0.01020 -0.00958 0.47101 43 A27 0.00086 0.01360 0.000001000.00000 44 A28 0.10950 0.00917 0.000001000.00000 45 A29 0.00086 -0.01360 0.000001000.00000 46 A30 0.04256 0.01020 0.000001000.00000 47 D1 -0.16577 -0.08372 0.000001000.00000 48 D2 -0.16433 -0.08283 0.000001000.00000 49 D3 0.00549 -0.09009 0.000001000.00000 50 D4 0.00693 -0.08919 0.000001000.00000 51 D5 -0.05641 -0.09762 0.000001000.00000 52 D6 -0.16577 -0.08372 0.000001000.00000 53 D7 0.00549 -0.09009 0.000001000.00000 54 D8 -0.05497 -0.09673 0.000001000.00000 55 D9 -0.16433 -0.08283 0.000001000.00000 56 D10 0.00693 -0.08919 0.000001000.00000 57 D11 0.00000 0.20293 0.000001000.00000 58 D12 0.00408 0.21050 0.000001000.00000 59 D13 -0.01167 0.20756 0.000001000.00000 60 D14 0.01167 0.20756 0.000001000.00000 61 D15 0.01575 0.21513 0.000001000.00000 62 D16 0.00000 0.21220 0.000001000.00000 63 D17 -0.00408 0.21050 0.000001000.00000 64 D18 0.00000 0.21807 0.000001000.00000 65 D19 -0.01575 0.21513 0.000001000.00000 66 D20 0.05641 -0.09762 0.000001000.00000 67 D21 0.05497 -0.09673 0.000001000.00000 68 D22 -0.00549 -0.09009 0.000001000.00000 69 D23 -0.00693 -0.08919 0.000001000.00000 70 D24 0.16577 -0.08372 0.000001000.00000 71 D25 0.16433 -0.08283 0.000001000.00000 72 D26 -0.00549 -0.09009 0.000001000.00000 73 D27 0.16577 -0.08372 0.000001000.00000 74 D28 -0.00693 -0.08919 0.000001000.00000 75 D29 0.16433 -0.08283 0.000001000.00000 76 D30 -0.05641 -0.09762 0.000001000.00000 77 D31 -0.05497 -0.09673 0.000001000.00000 78 D32 0.00000 0.20293 0.000001000.00000 79 D33 0.00408 0.21050 0.000001000.00000 80 D34 -0.01167 0.20756 0.000001000.00000 81 D35 0.01167 0.20756 0.000001000.00000 82 D36 0.01575 0.21513 0.000001000.00000 83 D37 0.00000 0.21220 0.000001000.00000 84 D38 -0.00408 0.21050 0.000001000.00000 85 D39 0.00000 0.21807 0.000001000.00000 86 D40 -0.01575 0.21513 0.000001000.00000 87 D41 0.05641 -0.09762 0.000001000.00000 88 D42 0.05497 -0.09673 0.000001000.00000 RFO step: Lambda0=5.874216249D-03 Lambda=-8.51787944D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01099942 RMS(Int)= 0.00008486 Iteration 2 RMS(Cart)= 0.00007531 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001608 ClnCor: largest displacement from symmetrization is 2.87D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61765 -0.00385 0.00000 -0.00922 -0.00906 2.60859 R2 2.02902 0.00018 0.00000 0.00024 0.00024 2.02926 R3 2.01291 0.00695 0.00000 0.01898 0.01775 2.03065 R4 2.61765 -0.00385 0.00000 -0.00919 -0.00906 2.60859 R5 2.03540 -0.00097 0.00000 -0.00227 -0.00227 2.03313 R6 4.02622 0.00190 0.00000 0.02352 0.02335 4.04958 R7 2.02902 0.00018 0.00000 0.00024 0.00024 2.02926 R8 2.01291 0.00695 0.00000 0.01898 0.01775 2.03065 R9 2.61765 -0.00385 0.00000 -0.00922 -0.00906 2.60859 R10 2.01291 0.00695 0.00000 0.01898 0.01775 2.03065 R11 2.02902 0.00018 0.00000 0.00024 0.00024 2.02926 R12 2.61765 -0.00385 0.00000 -0.00919 -0.00906 2.60859 R13 2.03540 -0.00097 0.00000 -0.00227 -0.00227 2.03313 R14 2.01291 0.00695 0.00000 0.01898 0.01775 2.03065 R15 2.02902 0.00018 0.00000 0.00024 0.00024 2.02926 R16 4.02622 0.00190 0.00000 0.02352 0.02335 4.04958 A1 2.09124 -0.00047 0.00000 -0.00161 -0.00158 2.08966 A2 2.07570 -0.00008 0.00000 0.00098 0.00171 2.07741 A3 2.00218 0.00023 0.00000 0.00298 0.00191 2.00409 A4 2.11228 0.00117 0.00000 0.01064 0.01012 2.12240 A5 2.05661 -0.00068 0.00000 -0.00244 -0.00223 2.05438 A6 2.05661 -0.00068 0.00000 -0.00241 -0.00223 2.05438 A7 1.79981 0.00030 0.00000 -0.00018 -0.00020 1.79961 A8 2.09124 -0.00047 0.00000 -0.00169 -0.00158 2.08966 A9 2.07570 -0.00008 0.00000 0.00105 0.00171 2.07741 A10 1.75101 0.00097 0.00000 0.00561 0.00577 1.75678 A11 1.60334 -0.00063 0.00000 -0.01018 -0.00977 1.59357 A12 2.00218 0.00023 0.00000 0.00297 0.00191 2.00409 A13 1.79981 0.00030 0.00000 -0.00024 -0.00020 1.79961 A14 1.60334 -0.00063 0.00000 -0.01008 -0.00977 1.59357 A15 1.75101 0.00097 0.00000 0.00554 0.00577 1.75678 A16 2.07570 -0.00008 0.00000 0.00098 0.00171 2.07741 A17 2.09124 -0.00047 0.00000 -0.00161 -0.00158 2.08966 A18 2.00218 0.00023 0.00000 0.00298 0.00191 2.00409 A19 2.11228 0.00117 0.00000 0.01064 0.01012 2.12240 A20 2.05661 -0.00068 0.00000 -0.00244 -0.00223 2.05438 A21 2.05661 -0.00068 0.00000 -0.00241 -0.00223 2.05438 A22 2.07570 -0.00008 0.00000 0.00105 0.00171 2.07741 A23 2.09124 -0.00047 0.00000 -0.00169 -0.00158 2.08966 A24 2.00218 0.00023 0.00000 0.00297 0.00191 2.00409 A25 1.79981 0.00030 0.00000 -0.00024 -0.00020 1.79961 A26 1.75101 0.00097 0.00000 0.00554 0.00577 1.75678 A27 1.60334 -0.00063 0.00000 -0.01008 -0.00977 1.59357 A28 1.79981 0.00030 0.00000 -0.00018 -0.00020 1.79961 A29 1.60334 -0.00063 0.00000 -0.01018 -0.00977 1.59357 A30 1.75101 0.00097 0.00000 0.00561 0.00577 1.75678 D1 -3.06973 0.00004 0.00000 -0.00111 -0.00131 -3.07104 D2 -0.29421 -0.00071 0.00000 0.01597 0.01593 -0.27828 D3 0.59267 0.00064 0.00000 -0.00696 -0.00620 0.58647 D4 -2.91499 -0.00011 0.00000 0.01012 0.01104 -2.90395 D5 1.14592 -0.00124 0.00000 -0.00553 -0.00498 1.14094 D6 3.06973 -0.00004 0.00000 0.00053 0.00131 3.07104 D7 -0.59267 -0.00064 0.00000 0.00633 0.00620 -0.58647 D8 -1.62960 -0.00049 0.00000 -0.02261 -0.02222 -1.65182 D9 0.29421 0.00071 0.00000 -0.01655 -0.01593 0.27828 D10 2.91499 0.00011 0.00000 -0.01075 -0.01104 2.90395 D11 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D12 -2.09965 0.00021 0.00000 0.00265 0.00105 -2.09860 D13 2.16695 -0.00001 0.00000 0.00110 0.00054 2.16749 D14 -2.16695 0.00001 0.00000 0.00036 -0.00054 -2.16749 D15 2.01659 0.00022 0.00000 0.00229 0.00051 2.01710 D16 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D17 2.09965 -0.00021 0.00000 -0.00117 -0.00105 2.09860 D18 0.00000 0.00000 0.00000 0.00077 0.00000 0.00000 D19 -2.01659 -0.00022 0.00000 -0.00078 -0.00051 -2.01710 D20 -1.14592 0.00124 0.00000 0.00485 0.00498 -1.14094 D21 1.62960 0.00049 0.00000 0.02193 0.02222 1.65182 D22 0.59267 0.00064 0.00000 -0.00696 -0.00620 0.58647 D23 -2.91499 -0.00011 0.00000 0.01012 0.01104 -2.90395 D24 -3.06973 0.00004 0.00000 -0.00111 -0.00131 -3.07104 D25 -0.29421 -0.00071 0.00000 0.01597 0.01593 -0.27828 D26 -0.59267 -0.00064 0.00000 0.00633 0.00620 -0.58647 D27 3.06973 -0.00004 0.00000 0.00053 0.00131 3.07104 D28 2.91499 0.00011 0.00000 -0.01075 -0.01104 2.90395 D29 0.29421 0.00071 0.00000 -0.01655 -0.01593 0.27828 D30 -1.14592 0.00124 0.00000 0.00485 0.00498 -1.14094 D31 1.62960 0.00049 0.00000 0.02193 0.02222 1.65182 D32 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D33 2.09965 -0.00021 0.00000 -0.00117 -0.00105 2.09860 D34 -2.16695 0.00001 0.00000 0.00036 -0.00054 -2.16749 D35 2.16695 -0.00001 0.00000 0.00110 0.00054 2.16749 D36 -2.01659 -0.00022 0.00000 -0.00078 -0.00051 -2.01710 D37 0.00000 0.00000 0.00000 0.00075 0.00000 0.00000 D38 -2.09965 0.00021 0.00000 0.00265 0.00105 -2.09860 D39 0.00000 0.00000 0.00000 0.00077 0.00000 0.00000 D40 2.01659 0.00022 0.00000 0.00229 0.00051 2.01710 D41 1.14592 -0.00124 0.00000 -0.00553 -0.00498 1.14094 D42 -1.62960 -0.00049 0.00000 -0.02261 -0.02222 -1.65182 Item Value Threshold Converged? Maximum Force 0.006949 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.046003 0.001800 NO RMS Displacement 0.010885 0.001200 NO Predicted change in Energy=-4.272153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899767 -2.220742 -1.445110 2 6 0 -0.610909 -0.914228 -1.784380 3 6 0 -0.686933 0.107213 -0.858960 4 6 0 0.861679 -0.386036 0.537719 5 6 0 1.390232 -1.551612 0.020431 6 6 0 0.648845 -2.713991 -0.048431 7 1 0 -0.768263 -3.000966 -2.171118 8 1 0 -0.021012 -0.745627 -2.668193 9 1 0 2.252638 -1.469807 -0.617609 10 1 0 -0.074707 -2.917196 0.719612 11 1 0 1.067334 -3.585622 -0.515611 12 1 0 -1.658687 -2.412683 -0.708964 13 1 0 -0.393181 1.101649 -1.138131 14 1 0 -1.432891 0.057045 -0.087118 15 1 0 0.151088 -0.447469 1.341458 16 1 0 1.442416 0.516993 0.517376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380407 0.000000 3 C 2.410030 1.380407 0.000000 4 C 3.224973 2.799936 2.142943 0.000000 5 C 2.799936 2.769145 2.799936 1.380407 0.000000 6 C 2.142943 2.799936 3.224973 2.410030 1.380407 7 H 1.073839 2.128098 3.374782 4.102727 3.400385 8 H 2.108105 1.075886 2.108105 3.344595 3.141643 9 H 3.344595 3.141643 3.344595 2.108105 1.075886 10 H 2.419048 3.251056 3.466087 2.704936 2.121255 11 H 2.568336 3.400385 4.102727 3.374782 2.128098 12 H 1.074575 2.121255 2.704936 3.466087 3.251056 13 H 3.374782 2.128098 1.073839 2.568336 3.400385 14 H 2.704936 2.121255 1.074575 2.419048 3.251056 15 H 3.466087 3.251056 2.419048 1.074575 2.121255 16 H 4.102727 3.400385 2.568336 1.073839 2.128098 6 7 8 9 10 6 C 0.000000 7 H 2.568336 0.000000 8 H 3.344595 2.427349 0.000000 9 H 2.108105 3.726081 3.146238 0.000000 10 H 1.074575 2.973947 4.024403 3.049530 0.000000 11 H 1.073839 2.540068 3.726081 2.427349 1.810201 12 H 2.419048 1.810201 3.049530 4.024403 2.191884 13 H 4.102727 4.247258 2.427349 3.726081 4.438891 14 H 3.466087 3.759816 3.049530 4.024403 3.367727 15 H 2.704936 4.438891 4.024403 3.049530 2.556800 16 H 3.374782 4.948853 3.726081 2.427349 3.759816 11 12 13 14 15 11 H 0.000000 12 H 2.973947 0.000000 13 H 4.948853 3.759816 0.000000 14 H 4.438891 2.556800 1.810201 0.000000 15 H 3.759816 3.367727 2.973947 2.191884 0.000000 16 H 4.247258 4.438891 2.540068 2.973947 1.810201 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 -1.205015 1.071472 0.179472 2 6 0 0.000000 1.384572 -0.416706 3 6 0 1.205015 1.071472 0.179472 4 6 0 1.205015 -1.071472 0.179472 5 6 0 0.000000 -1.384572 -0.416706 6 6 0 -1.205015 -1.071472 0.179472 7 1 0 -2.123629 1.270034 -0.340001 8 1 0 0.000000 1.573119 -1.475942 9 1 0 0.000000 -1.573119 -1.475942 10 1 0 -1.278400 -1.095942 1.251259 11 1 0 -2.123629 -1.270034 -0.340001 12 1 0 -1.278400 1.095942 1.251259 13 1 0 2.123629 1.270034 -0.340001 14 1 0 1.278400 1.095942 1.251259 15 1 0 1.278400 -1.095942 1.251259 16 1 0 2.123629 -1.270034 -0.340001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5388973 3.7623800 2.3848119 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 228.9411932436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602723988 A.U. after 9 cycles Convg = 0.8756D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972749 -0.000779964 0.000158702 2 6 -0.003504930 0.000564922 -0.000970988 3 6 0.001083827 0.000434997 0.000464614 4 6 -0.000341144 0.000888865 -0.000820554 5 6 0.001258447 -0.000952261 0.003325057 6 6 -0.000452222 -0.000326096 -0.001126466 7 1 -0.000561705 0.000106896 -0.000220318 8 1 0.001001896 -0.000201140 0.000435054 9 1 -0.000521281 0.000284007 -0.000938685 10 1 0.000399457 0.000108604 -0.000154226 11 1 0.000268076 -0.000157398 0.000528053 12 1 0.000163648 0.000183712 -0.000366901 13 1 -0.000561716 0.000106768 -0.000220350 14 1 0.000145513 -0.000014640 -0.000416843 15 1 0.000381323 -0.000089748 -0.000204169 16 1 0.000268064 -0.000157525 0.000528021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003504930 RMS 0.000891647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000872281 RMS 0.000321423 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 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01408 0.01657 0.01835 0.01965 Eigenvalues --- 0.04024 0.04063 0.05256 0.05355 0.05846 Eigenvalues --- 0.06277 0.06392 0.06424 0.06568 0.06728 Eigenvalues --- 0.07869 0.07931 0.08182 0.08272 0.08666 Eigenvalues --- 0.09740 0.09771 0.15062 0.15079 0.15296 Eigenvalues --- 0.15836 0.19195 0.28088 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34474 Eigenvalues --- 0.34598 0.35987 0.38563 0.40582 0.42228 Eigenvalues --- 0.43194 0.469881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21826 0.21826 0.21524 0.21524 0.21524 D40 D16 D37 D17 D33 1 0.21524 0.21222 0.21222 0.21079 0.21079 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05325 -0.00304 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01408 3 R3 0.00301 0.00000 -0.00019 0.01657 4 R4 -0.05325 0.00304 -0.00035 0.01835 5 R5 0.00000 0.00000 0.00000 0.01965 6 R6 0.58265 0.00000 0.00000 0.04024 7 R7 -0.00410 0.00000 0.00000 0.04063 8 R8 -0.00301 0.00000 0.00000 0.05256 9 R9 -0.05325 -0.00304 0.00000 0.05355 10 R10 -0.00301 0.00000 -0.00048 0.05846 11 R11 -0.00410 0.00000 0.00000 0.06277 12 R12 0.05325 0.00304 0.00000 0.06392 13 R13 0.00000 0.00000 0.00021 0.06424 14 R14 0.00301 0.00000 0.00000 0.06568 15 R15 0.00410 0.00000 0.00000 0.06728 16 R16 -0.58265 0.00000 0.00000 0.07869 17 A1 -0.04332 0.01100 -0.00005 0.07931 18 A2 -0.01391 -0.00950 0.00000 0.08182 19 A3 -0.02036 0.00118 0.00000 0.08272 20 A4 0.00000 0.00000 0.00000 0.08666 21 A5 -0.00709 -0.00417 0.00072 0.09740 22 A6 0.00709 0.00417 0.00000 0.09771 23 A7 -0.10991 0.00891 0.00000 0.15062 24 A8 0.04332 -0.01100 0.00000 0.15079 25 A9 0.01391 0.00950 0.00183 0.15296 26 A10 -0.04279 0.01022 0.00000 0.15836 27 A11 -0.00034 -0.01363 0.00000 0.19195 28 A12 0.02036 -0.00118 0.00137 0.28088 29 A13 -0.10991 -0.00891 0.00000 0.34436 30 A14 -0.00034 0.01363 0.00000 0.34436 31 A15 -0.04279 -0.01022 0.00000 0.34436 32 A16 0.01391 -0.00950 0.00000 0.34441 33 A17 0.04332 0.01100 0.00000 0.34441 34 A18 0.02036 0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 0.00007 0.34474 36 A20 0.00709 -0.00417 0.00000 0.34598 37 A21 -0.00709 0.00417 0.00014 0.35987 38 A22 -0.01391 0.00950 0.00000 0.38563 39 A23 -0.04332 -0.01100 0.00000 0.40582 40 A24 -0.02036 -0.00118 0.00000 0.42228 41 A25 0.10991 -0.00891 -0.00162 0.43194 42 A26 0.04279 -0.01022 0.00051 0.46988 43 A27 0.00034 0.01363 0.000001000.00000 44 A28 0.10991 0.00891 0.000001000.00000 45 A29 0.00034 -0.01363 0.000001000.00000 46 A30 0.04279 0.01022 0.000001000.00000 47 D1 -0.16554 -0.08348 0.000001000.00000 48 D2 -0.16419 -0.08268 0.000001000.00000 49 D3 0.00586 -0.08949 0.000001000.00000 50 D4 0.00722 -0.08869 0.000001000.00000 51 D5 -0.05583 -0.09728 0.000001000.00000 52 D6 -0.16554 -0.08348 0.000001000.00000 53 D7 0.00586 -0.08949 0.000001000.00000 54 D8 -0.05448 -0.09648 0.000001000.00000 55 D9 -0.16419 -0.08268 0.000001000.00000 56 D10 0.00722 -0.08869 0.000001000.00000 57 D11 0.00000 0.20333 0.000001000.00000 58 D12 0.00346 0.21079 0.000001000.00000 59 D13 -0.01239 0.20777 0.000001000.00000 60 D14 0.01239 0.20777 0.000001000.00000 61 D15 0.01585 0.21524 0.000001000.00000 62 D16 0.00000 0.21222 0.000001000.00000 63 D17 -0.00346 0.21079 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 -0.01585 0.21524 0.000001000.00000 66 D20 0.05583 -0.09728 0.000001000.00000 67 D21 0.05448 -0.09648 0.000001000.00000 68 D22 -0.00586 -0.08949 0.000001000.00000 69 D23 -0.00722 -0.08869 0.000001000.00000 70 D24 0.16554 -0.08348 0.000001000.00000 71 D25 0.16419 -0.08268 0.000001000.00000 72 D26 -0.00586 -0.08949 0.000001000.00000 73 D27 0.16554 -0.08348 0.000001000.00000 74 D28 -0.00722 -0.08869 0.000001000.00000 75 D29 0.16419 -0.08268 0.000001000.00000 76 D30 -0.05583 -0.09728 0.000001000.00000 77 D31 -0.05448 -0.09648 0.000001000.00000 78 D32 0.00000 0.20333 0.000001000.00000 79 D33 0.00346 0.21079 0.000001000.00000 80 D34 -0.01239 0.20777 0.000001000.00000 81 D35 0.01239 0.20777 0.000001000.00000 82 D36 0.01585 0.21524 0.000001000.00000 83 D37 0.00000 0.21222 0.000001000.00000 84 D38 -0.00346 0.21079 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 -0.01585 0.21524 0.000001000.00000 87 D41 0.05583 -0.09728 0.000001000.00000 88 D42 0.05448 -0.09648 0.000001000.00000 RFO step: Lambda0=5.841577651D-03 Lambda=-5.41168592D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160546 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 5.36D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60859 0.00044 0.00000 0.00224 0.00254 2.61113 R2 2.02926 0.00000 0.00000 0.00009 0.00009 2.02935 R3 2.03065 -0.00040 0.00000 -0.00034 -0.00265 2.02801 R4 2.60859 0.00044 0.00000 0.00228 0.00254 2.61113 R5 2.03313 0.00016 0.00000 0.00138 0.00138 2.03451 R6 4.04958 0.00087 0.00000 -0.00375 -0.00406 4.04552 R7 2.02926 0.00000 0.00000 0.00009 0.00009 2.02935 R8 2.03065 -0.00040 0.00000 -0.00034 -0.00265 2.02801 R9 2.60859 0.00044 0.00000 0.00224 0.00254 2.61113 R10 2.03065 -0.00040 0.00000 -0.00034 -0.00265 2.02801 R11 2.02926 0.00000 0.00000 0.00009 0.00009 2.02935 R12 2.60859 0.00044 0.00000 0.00228 0.00254 2.61113 R13 2.03313 0.00016 0.00000 0.00138 0.00138 2.03451 R14 2.03065 -0.00040 0.00000 -0.00034 -0.00265 2.02801 R15 2.02926 0.00000 0.00000 0.00009 0.00009 2.02935 R16 4.04958 0.00087 0.00000 -0.00375 -0.00406 4.04552 A1 2.08966 -0.00008 0.00000 -0.00057 -0.00052 2.08914 A2 2.07741 -0.00014 0.00000 -0.00281 -0.00142 2.07599 A3 2.00409 -0.00002 0.00000 0.00085 -0.00119 2.00290 A4 2.12240 0.00046 0.00000 -0.00132 -0.00219 2.12021 A5 2.05438 -0.00032 0.00000 -0.00077 -0.00029 2.05408 A6 2.05438 -0.00032 0.00000 -0.00071 -0.00029 2.05408 A7 1.79961 0.00015 0.00000 0.00325 0.00323 1.80284 A8 2.08966 -0.00008 0.00000 -0.00072 -0.00052 2.08914 A9 2.07741 -0.00014 0.00000 -0.00268 -0.00142 2.07599 A10 1.75678 0.00041 0.00000 0.00118 0.00147 1.75824 A11 1.59357 -0.00007 0.00000 0.00065 0.00140 1.59497 A12 2.00409 -0.00002 0.00000 0.00083 -0.00119 2.00290 A13 1.79961 0.00015 0.00000 0.00314 0.00323 1.80284 A14 1.59357 -0.00007 0.00000 0.00083 0.00140 1.59497 A15 1.75678 0.00041 0.00000 0.00105 0.00147 1.75824 A16 2.07741 -0.00014 0.00000 -0.00281 -0.00142 2.07599 A17 2.08966 -0.00008 0.00000 -0.00057 -0.00052 2.08914 A18 2.00409 -0.00002 0.00000 0.00085 -0.00119 2.00290 A19 2.12240 0.00046 0.00000 -0.00132 -0.00219 2.12021 A20 2.05438 -0.00032 0.00000 -0.00077 -0.00029 2.05408 A21 2.05438 -0.00032 0.00000 -0.00071 -0.00029 2.05408 A22 2.07741 -0.00014 0.00000 -0.00268 -0.00142 2.07599 A23 2.08966 -0.00008 0.00000 -0.00072 -0.00052 2.08914 A24 2.00409 -0.00002 0.00000 0.00083 -0.00119 2.00290 A25 1.79961 0.00015 0.00000 0.00314 0.00323 1.80284 A26 1.75678 0.00041 0.00000 0.00105 0.00147 1.75824 A27 1.59357 -0.00007 0.00000 0.00083 0.00140 1.59497 A28 1.79961 0.00015 0.00000 0.00325 0.00323 1.80284 A29 1.59357 -0.00007 0.00000 0.00065 0.00140 1.59497 A30 1.75678 0.00041 0.00000 0.00118 0.00147 1.75824 D1 -3.07104 -0.00002 0.00000 0.00206 0.00169 -3.06935 D2 -0.27828 -0.00068 0.00000 -0.00713 -0.00722 -0.28550 D3 0.58647 0.00051 0.00000 0.00723 0.00867 0.59514 D4 -2.90395 -0.00016 0.00000 -0.00196 -0.00024 -2.90420 D5 1.14094 -0.00055 0.00000 -0.00656 -0.00553 1.13541 D6 3.07104 0.00002 0.00000 -0.00316 -0.00169 3.06935 D7 -0.58647 -0.00051 0.00000 -0.00841 -0.00867 -0.59514 D8 -1.65182 0.00011 0.00000 0.00264 0.00338 -1.64844 D9 0.27828 0.00068 0.00000 0.00604 0.00722 0.28550 D10 2.90395 0.00016 0.00000 0.00079 0.00024 2.90420 D11 0.00000 0.00000 0.00000 0.00134 0.00000 0.00000 D12 -2.09860 0.00014 0.00000 0.00351 0.00055 -2.09805 D13 2.16749 0.00013 0.00000 0.00235 0.00129 2.16878 D14 -2.16749 -0.00013 0.00000 0.00039 -0.00129 -2.16878 D15 2.01710 0.00001 0.00000 0.00256 -0.00074 2.01635 D16 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D17 2.09860 -0.00014 0.00000 -0.00074 -0.00055 2.09805 D18 0.00000 0.00000 0.00000 0.00144 0.00000 0.00000 D19 -2.01710 -0.00001 0.00000 0.00027 0.00074 -2.01635 D20 -1.14094 0.00055 0.00000 0.00528 0.00553 -1.13541 D21 1.65182 -0.00011 0.00000 -0.00391 -0.00338 1.64844 D22 0.58647 0.00051 0.00000 0.00723 0.00867 0.59514 D23 -2.90395 -0.00016 0.00000 -0.00196 -0.00024 -2.90420 D24 -3.07104 -0.00002 0.00000 0.00206 0.00169 -3.06935 D25 -0.27828 -0.00068 0.00000 -0.00713 -0.00722 -0.28550 D26 -0.58647 -0.00051 0.00000 -0.00841 -0.00867 -0.59514 D27 3.07104 0.00002 0.00000 -0.00316 -0.00169 3.06935 D28 2.90395 0.00016 0.00000 0.00079 0.00024 2.90420 D29 0.27828 0.00068 0.00000 0.00604 0.00722 0.28550 D30 -1.14094 0.00055 0.00000 0.00528 0.00553 -1.13541 D31 1.65182 -0.00011 0.00000 -0.00391 -0.00338 1.64844 D32 0.00000 0.00000 0.00000 0.00134 0.00000 0.00000 D33 2.09860 -0.00014 0.00000 -0.00074 -0.00055 2.09805 D34 -2.16749 -0.00013 0.00000 0.00039 -0.00129 -2.16878 D35 2.16749 0.00013 0.00000 0.00235 0.00129 2.16878 D36 -2.01710 -0.00001 0.00000 0.00027 0.00074 -2.01635 D37 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D38 -2.09860 0.00014 0.00000 0.00351 0.00055 -2.09805 D39 0.00000 0.00000 0.00000 0.00144 0.00000 0.00000 D40 2.01710 0.00001 0.00000 0.00256 -0.00074 2.01635 D41 1.14094 -0.00055 0.00000 -0.00656 -0.00553 1.13541 D42 -1.65182 0.00011 0.00000 0.00264 0.00338 -1.64844 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.005823 0.001800 NO RMS Displacement 0.001535 0.001200 NO Predicted change in Energy=-2.043511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899368 -2.221465 -1.444162 2 6 0 -0.613991 -0.913489 -1.786197 3 6 0 -0.686457 0.107326 -0.857802 4 6 0 0.860604 -0.385429 0.537478 5 6 0 1.392327 -1.552521 0.023282 6 6 0 0.647694 -2.714220 -0.048882 7 1 0 -0.769727 -3.001746 -2.170517 8 1 0 -0.022292 -0.745120 -2.669738 9 1 0 2.254319 -1.470244 -0.616484 10 1 0 -0.073792 -2.917240 0.719196 11 1 0 1.066572 -3.586626 -0.514375 12 1 0 -1.658350 -2.412543 -0.709902 13 1 0 -0.394514 1.102292 -1.137171 14 1 0 -1.432543 0.057307 -0.088025 15 1 0 0.152015 -0.447391 1.341073 16 1 0 1.441785 0.517412 0.518970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381749 0.000000 3 C 2.410895 1.381749 0.000000 4 C 3.224194 2.802275 2.140797 0.000000 5 C 2.802275 2.776308 2.802275 1.381749 0.000000 6 C 2.140797 2.802275 3.224194 2.410895 1.381749 7 H 1.073888 2.129032 3.375868 4.103210 3.404039 8 H 2.109714 1.076615 2.109714 3.345911 3.147285 9 H 3.345911 3.147285 3.345911 2.109714 1.076615 10 H 2.417808 3.253279 3.465585 2.704845 2.120439 11 H 2.567701 3.404039 4.103210 3.375868 2.129032 12 H 1.073174 2.120439 2.704845 3.465585 3.253279 13 H 3.375868 2.129032 1.073888 2.567701 3.404039 14 H 2.704845 2.120439 1.073174 2.417808 3.253279 15 H 3.465585 3.253279 2.417808 1.073174 2.120439 16 H 4.103210 3.404039 2.567701 1.073888 2.129032 6 7 8 9 10 6 C 0.000000 7 H 2.567701 0.000000 8 H 3.345911 2.429041 0.000000 9 H 2.109714 3.728990 3.150335 0.000000 10 H 1.073174 2.973534 4.025622 3.049252 0.000000 11 H 1.073888 2.541040 3.728990 2.429041 1.808371 12 H 2.417808 1.808371 3.049252 4.025622 2.192684 13 H 4.103210 4.248731 2.429041 3.728990 4.439099 14 H 3.465585 3.759508 3.049252 4.025622 3.368344 15 H 2.704845 4.439099 4.025622 3.049252 2.556927 16 H 3.375868 4.950616 3.728990 2.429041 3.759508 11 12 13 14 15 11 H 0.000000 12 H 2.973534 0.000000 13 H 4.950616 3.759508 0.000000 14 H 4.439099 2.556927 1.808371 0.000000 15 H 3.759508 3.368344 2.973534 2.192684 0.000000 16 H 4.248731 4.439099 2.541040 2.973534 1.808371 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 -1.205448 1.070399 0.179480 2 6 0 0.000000 1.388154 -0.416471 3 6 0 1.205448 1.070399 0.179480 4 6 0 1.205448 -1.070399 0.179480 5 6 0 0.000000 -1.388154 -0.416471 6 6 0 -1.205448 -1.070399 0.179480 7 1 0 -2.124366 1.270520 -0.338957 8 1 0 0.000000 1.575168 -1.476720 9 1 0 0.000000 -1.575168 -1.476720 10 1 0 -1.278464 -1.096342 1.249853 11 1 0 -2.124366 -1.270520 -0.338957 12 1 0 -1.278464 1.096342 1.249853 13 1 0 2.124366 1.270520 -0.338957 14 1 0 1.278464 1.096342 1.249853 15 1 0 1.278464 -1.096342 1.249853 16 1 0 2.124366 -1.270520 -0.338957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370074 3.7586693 2.3824192 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 228.8586909806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602758842 A.U. after 8 cycles Convg = 0.7647D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001506508 0.000275374 -0.000950367 2 6 -0.002225252 0.000164522 0.000154584 3 6 0.001476853 -0.000048985 -0.001032036 4 6 0.000890207 0.000137868 -0.001561127 5 6 0.000008061 -0.000546811 0.002168788 6 6 0.000919861 0.000462227 -0.001479457 7 1 -0.000424715 0.000120131 -0.000227155 8 1 0.000503697 -0.000236869 0.000757855 9 1 -0.000815091 0.000183178 -0.000431547 10 1 -0.000469667 -0.000044694 0.000535784 11 1 0.000272828 -0.000102043 0.000401952 12 1 -0.000498690 -0.000035450 0.000509609 13 1 -0.000428827 0.000075146 -0.000238481 14 1 -0.000506755 -0.000123661 0.000487399 15 1 -0.000477732 -0.000132905 0.000513574 16 1 0.000268715 -0.000147028 0.000390625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225252 RMS 0.000760926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773345 RMS 0.000305688 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 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01206 0.01402 0.01971 0.02179 Eigenvalues --- 0.04015 0.04079 0.05258 0.05350 0.05815 Eigenvalues --- 0.06271 0.06402 0.06478 0.06582 0.06730 Eigenvalues --- 0.07847 0.07867 0.08191 0.08279 0.08669 Eigenvalues --- 0.09800 0.09996 0.12164 0.15015 0.15034 Eigenvalues --- 0.15886 0.19210 0.25725 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34479 Eigenvalues --- 0.34598 0.36082 0.38573 0.40588 0.41077 Eigenvalues --- 0.42217 0.473711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21822 0.21822 0.21519 0.21519 0.21519 D40 D16 D37 D17 D33 1 0.21519 0.21215 0.21215 0.21086 0.21086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 -0.00303 0.00000 0.00584 2 R2 0.00410 0.00000 -0.00073 0.01206 3 R3 0.00301 0.00000 0.00000 0.01402 4 R4 -0.05321 0.00303 0.00000 0.01971 5 R5 0.00000 0.00000 0.00001 0.02179 6 R6 0.58274 0.00000 0.00000 0.04015 7 R7 -0.00410 0.00000 0.00000 0.04079 8 R8 -0.00301 0.00000 0.00000 0.05258 9 R9 -0.05321 -0.00303 0.00000 0.05350 10 R10 -0.00301 0.00000 -0.00052 0.05815 11 R11 -0.00410 0.00000 0.00000 0.06271 12 R12 0.05321 0.00303 0.00000 0.06402 13 R13 0.00000 0.00000 0.00001 0.06478 14 R14 0.00301 0.00000 0.00000 0.06582 15 R15 0.00410 0.00000 0.00000 0.06730 16 R16 -0.58274 0.00000 0.00002 0.07847 17 A1 -0.04379 0.01093 0.00000 0.07867 18 A2 -0.01428 -0.00941 0.00000 0.08191 19 A3 -0.02062 0.00118 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08669 21 A5 -0.00699 -0.00428 0.00000 0.09800 22 A6 0.00699 0.00428 0.00032 0.09996 23 A7 -0.10985 0.00889 0.00110 0.12164 24 A8 0.04379 -0.01093 0.00000 0.15015 25 A9 0.01428 0.00941 0.00000 0.15034 26 A10 -0.04285 0.01017 0.00000 0.15886 27 A11 -0.00046 -0.01359 0.00000 0.19210 28 A12 0.02062 -0.00118 0.00166 0.25725 29 A13 -0.10985 -0.00889 0.00000 0.34436 30 A14 -0.00046 0.01359 0.00000 0.34436 31 A15 -0.04285 -0.01017 0.00000 0.34436 32 A16 0.01428 -0.00941 0.00000 0.34441 33 A17 0.04379 0.01093 0.00000 0.34441 34 A18 0.02062 0.00118 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00009 0.34479 36 A20 0.00699 -0.00428 0.00000 0.34598 37 A21 -0.00699 0.00428 -0.00113 0.36082 38 A22 -0.01428 0.00941 0.00000 0.38573 39 A23 -0.04379 -0.01093 0.00000 0.40588 40 A24 -0.02062 -0.00118 -0.00006 0.41077 41 A25 0.10985 -0.00889 0.00000 0.42217 42 A26 0.04285 -0.01017 -0.00144 0.47371 43 A27 0.00046 0.01359 0.000001000.00000 44 A28 0.10985 0.00889 0.000001000.00000 45 A29 0.00046 -0.01359 0.000001000.00000 46 A30 0.04285 0.01017 0.000001000.00000 47 D1 -0.16540 -0.08350 0.000001000.00000 48 D2 -0.16403 -0.08266 0.000001000.00000 49 D3 0.00577 -0.08948 0.000001000.00000 50 D4 0.00714 -0.08864 0.000001000.00000 51 D5 -0.05580 -0.09723 0.000001000.00000 52 D6 -0.16540 -0.08350 0.000001000.00000 53 D7 0.00577 -0.08948 0.000001000.00000 54 D8 -0.05443 -0.09639 0.000001000.00000 55 D9 -0.16403 -0.08266 0.000001000.00000 56 D10 0.00714 -0.08864 0.000001000.00000 57 D11 0.00000 0.20350 0.000001000.00000 58 D12 0.00345 0.21086 0.000001000.00000 59 D13 -0.01255 0.20783 0.000001000.00000 60 D14 0.01255 0.20783 0.000001000.00000 61 D15 0.01600 0.21519 0.000001000.00000 62 D16 0.00000 0.21215 0.000001000.00000 63 D17 -0.00345 0.21086 0.000001000.00000 64 D18 0.00000 0.21822 0.000001000.00000 65 D19 -0.01600 0.21519 0.000001000.00000 66 D20 0.05580 -0.09723 0.000001000.00000 67 D21 0.05443 -0.09639 0.000001000.00000 68 D22 -0.00577 -0.08948 0.000001000.00000 69 D23 -0.00714 -0.08864 0.000001000.00000 70 D24 0.16540 -0.08350 0.000001000.00000 71 D25 0.16403 -0.08266 0.000001000.00000 72 D26 -0.00577 -0.08948 0.000001000.00000 73 D27 0.16540 -0.08350 0.000001000.00000 74 D28 -0.00714 -0.08864 0.000001000.00000 75 D29 0.16403 -0.08266 0.000001000.00000 76 D30 -0.05580 -0.09723 0.000001000.00000 77 D31 -0.05443 -0.09639 0.000001000.00000 78 D32 0.00000 0.20350 0.000001000.00000 79 D33 0.00345 0.21086 0.000001000.00000 80 D34 -0.01255 0.20783 0.000001000.00000 81 D35 0.01255 0.20783 0.000001000.00000 82 D36 0.01600 0.21519 0.000001000.00000 83 D37 0.00000 0.21215 0.000001000.00000 84 D38 -0.00345 0.21086 0.000001000.00000 85 D39 0.00000 0.21822 0.000001000.00000 86 D40 -0.01600 0.21519 0.000001000.00000 87 D41 0.05580 -0.09723 0.000001000.00000 88 D42 0.05443 -0.09639 0.000001000.00000 RFO step: Lambda0=5.835841830D-03 Lambda=-7.84440728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448419 RMS(Int)= 0.00002763 Iteration 2 RMS(Cart)= 0.00002761 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001712 ClnCor: largest displacement from symmetrization is 1.89D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 -0.00053 0.00000 0.00006 -0.00097 2.61016 R2 2.02935 0.00002 0.00000 0.00027 0.00027 2.02962 R3 2.02801 0.00071 0.00000 0.00253 0.01063 2.03864 R4 2.61113 -0.00053 0.00000 -0.00008 -0.00097 2.61016 R5 2.03451 -0.00038 0.00000 -0.00101 -0.00102 2.03349 R6 4.04552 0.00041 0.00000 -0.01688 -0.01582 4.02970 R7 2.02935 0.00002 0.00000 0.00027 0.00027 2.02962 R8 2.02801 0.00071 0.00000 0.00253 0.01063 2.03864 R9 2.61113 -0.00053 0.00000 0.00006 -0.00097 2.61016 R10 2.02801 0.00071 0.00000 0.00253 0.01063 2.03864 R11 2.02935 0.00002 0.00000 0.00027 0.00027 2.02962 R12 2.61113 -0.00053 0.00000 -0.00008 -0.00097 2.61016 R13 2.03451 -0.00038 0.00000 -0.00101 -0.00102 2.03349 R14 2.02801 0.00071 0.00000 0.00253 0.01063 2.03864 R15 2.02935 0.00002 0.00000 0.00027 0.00027 2.02962 R16 4.04552 0.00041 0.00000 -0.01688 -0.01582 4.02970 A1 2.08914 -0.00008 0.00000 -0.00173 -0.00198 2.08716 A2 2.07599 -0.00007 0.00000 -0.00322 -0.00810 2.06789 A3 2.00290 0.00001 0.00000 -0.00086 0.00627 2.00917 A4 2.12021 0.00077 0.00000 0.00160 0.00455 2.12476 A5 2.05408 -0.00044 0.00000 -0.00360 -0.00537 2.04872 A6 2.05408 -0.00044 0.00000 -0.00380 -0.00537 2.04872 A7 1.80284 -0.00003 0.00000 0.00343 0.00351 1.80635 A8 2.08914 -0.00008 0.00000 -0.00123 -0.00198 2.08716 A9 2.07599 -0.00007 0.00000 -0.00366 -0.00810 2.06789 A10 1.75824 0.00038 0.00000 0.00473 0.00373 1.76197 A11 1.59497 -0.00007 0.00000 0.00305 0.00041 1.59539 A12 2.00290 0.00001 0.00000 -0.00081 0.00627 2.00917 A13 1.80284 -0.00003 0.00000 0.00385 0.00351 1.80635 A14 1.59497 -0.00007 0.00000 0.00242 0.00041 1.59539 A15 1.75824 0.00038 0.00000 0.00521 0.00373 1.76197 A16 2.07599 -0.00007 0.00000 -0.00322 -0.00810 2.06789 A17 2.08914 -0.00008 0.00000 -0.00173 -0.00198 2.08716 A18 2.00290 0.00001 0.00000 -0.00086 0.00627 2.00917 A19 2.12021 0.00077 0.00000 0.00160 0.00455 2.12476 A20 2.05408 -0.00044 0.00000 -0.00360 -0.00537 2.04872 A21 2.05408 -0.00044 0.00000 -0.00380 -0.00537 2.04872 A22 2.07599 -0.00007 0.00000 -0.00366 -0.00810 2.06789 A23 2.08914 -0.00008 0.00000 -0.00123 -0.00198 2.08716 A24 2.00290 0.00001 0.00000 -0.00081 0.00627 2.00917 A25 1.80284 -0.00003 0.00000 0.00385 0.00351 1.80635 A26 1.75824 0.00038 0.00000 0.00521 0.00373 1.76197 A27 1.59497 -0.00007 0.00000 0.00242 0.00041 1.59539 A28 1.80284 -0.00003 0.00000 0.00343 0.00351 1.80635 A29 1.59497 -0.00007 0.00000 0.00305 0.00041 1.59539 A30 1.75824 0.00038 0.00000 0.00473 0.00373 1.76197 D1 -3.06935 -0.00006 0.00000 0.00234 0.00370 -3.06565 D2 -0.28550 -0.00048 0.00000 -0.01675 -0.01640 -0.30190 D3 0.59514 0.00023 0.00000 0.01481 0.00977 0.60491 D4 -2.90420 -0.00018 0.00000 -0.00428 -0.01033 -2.91452 D5 1.13541 -0.00035 0.00000 -0.00618 -0.00986 1.12554 D6 3.06935 0.00006 0.00000 0.00153 -0.00370 3.06565 D7 -0.59514 -0.00023 0.00000 -0.01066 -0.00977 -0.60491 D8 -1.64844 0.00006 0.00000 0.01287 0.01024 -1.63820 D9 0.28550 0.00048 0.00000 0.02058 0.01640 0.30190 D10 2.90420 0.00018 0.00000 0.00839 0.01033 2.91452 D11 0.00000 0.00000 0.00000 -0.00472 0.00000 0.00000 D12 -2.09805 0.00010 0.00000 -0.00269 0.00773 -2.09032 D13 2.16878 0.00006 0.00000 -0.00296 0.00077 2.16955 D14 -2.16878 -0.00006 0.00000 -0.00667 -0.00077 -2.16955 D15 2.01635 0.00004 0.00000 -0.00465 0.00696 2.02332 D16 0.00000 0.00000 0.00000 -0.00492 0.00000 0.00000 D17 2.09805 -0.00010 0.00000 -0.00708 -0.00773 2.09032 D18 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 D19 -2.01635 -0.00004 0.00000 -0.00532 -0.00696 -2.02332 D20 -1.13541 0.00035 0.00000 0.01069 0.00986 -1.12554 D21 1.64844 -0.00006 0.00000 -0.00840 -0.01024 1.63820 D22 0.59514 0.00023 0.00000 0.01481 0.00977 0.60491 D23 -2.90420 -0.00018 0.00000 -0.00428 -0.01033 -2.91452 D24 -3.06935 -0.00006 0.00000 0.00234 0.00370 -3.06565 D25 -0.28550 -0.00048 0.00000 -0.01675 -0.01640 -0.30190 D26 -0.59514 -0.00023 0.00000 -0.01066 -0.00977 -0.60491 D27 3.06935 0.00006 0.00000 0.00153 -0.00370 3.06565 D28 2.90420 0.00018 0.00000 0.00839 0.01033 2.91452 D29 0.28550 0.00048 0.00000 0.02058 0.01640 0.30190 D30 -1.13541 0.00035 0.00000 0.01069 0.00986 -1.12554 D31 1.64844 -0.00006 0.00000 -0.00840 -0.01024 1.63820 D32 0.00000 0.00000 0.00000 -0.00472 0.00000 0.00000 D33 2.09805 -0.00010 0.00000 -0.00708 -0.00773 2.09032 D34 -2.16878 -0.00006 0.00000 -0.00667 -0.00077 -2.16955 D35 2.16878 0.00006 0.00000 -0.00296 0.00077 2.16955 D36 -2.01635 -0.00004 0.00000 -0.00532 -0.00696 -2.02332 D37 0.00000 0.00000 0.00000 -0.00492 0.00000 0.00000 D38 -2.09805 0.00010 0.00000 -0.00269 0.00773 -2.09032 D39 0.00000 0.00000 0.00000 -0.00506 0.00000 0.00000 D40 2.01635 0.00004 0.00000 -0.00465 0.00696 2.02332 D41 1.13541 -0.00035 0.00000 -0.00618 -0.00986 1.12554 D42 -1.64844 0.00006 0.00000 0.01287 0.01024 -1.63820 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.013774 0.001800 NO RMS Displacement 0.004677 0.001200 NO Predicted change in Energy= 4.166616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894224 -2.223097 -1.444019 2 6 0 -0.616114 -0.913707 -1.784561 3 6 0 -0.681122 0.107794 -0.857130 4 6 0 0.859890 -0.383034 0.532694 5 6 0 1.390808 -1.552931 0.025463 6 6 0 0.646788 -2.713925 -0.054195 7 1 0 -0.765227 -2.999835 -2.174483 8 1 0 -0.017289 -0.747275 -2.662997 9 1 0 2.247030 -1.468483 -0.620830 10 1 0 -0.077993 -2.914564 0.719271 11 1 0 1.070744 -3.584610 -0.518638 12 1 0 -1.657344 -2.411524 -0.705131 13 1 0 -0.390240 1.101732 -1.141759 14 1 0 -1.431932 0.054011 -0.084340 15 1 0 0.147420 -0.449028 1.340062 16 1 0 1.445731 0.516957 0.514085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381238 0.000000 3 C 2.413070 1.381238 0.000000 4 C 3.220271 2.798191 2.132426 0.000000 5 C 2.798191 2.777145 2.798191 1.381238 0.000000 6 C 2.132426 2.798191 3.220271 2.413070 1.381238 7 H 1.074029 2.127488 3.376367 4.100910 3.403201 8 H 2.105463 1.076077 2.105463 3.333851 3.140006 9 H 3.333851 3.140006 3.333851 2.105463 1.076077 10 H 2.413335 3.249951 3.461712 2.706119 2.119619 11 H 2.563425 3.403201 4.100910 3.376367 2.127488 12 H 1.078801 2.119619 2.706119 3.461712 3.249951 13 H 3.376367 2.127488 1.074029 2.563425 3.403201 14 H 2.706119 2.119619 1.078801 2.413335 3.249951 15 H 3.461712 3.249951 2.413335 1.078801 2.119619 16 H 4.100910 3.403201 2.563425 1.074029 2.127488 6 7 8 9 10 6 C 0.000000 7 H 2.563425 0.000000 8 H 3.333851 2.423239 0.000000 9 H 2.105463 3.719216 3.133326 0.000000 10 H 1.078801 2.975462 4.017532 3.048401 0.000000 11 H 1.074029 2.540585 3.719216 2.423239 1.816859 12 H 2.413335 1.816859 3.048401 4.017532 2.185480 13 H 4.100910 4.246173 2.423239 3.719216 4.437518 14 H 3.461712 3.760209 3.048401 4.017532 3.360265 15 H 2.706119 4.437518 4.017532 3.048401 2.552461 16 H 3.376367 4.948188 3.719216 2.423239 3.760209 11 12 13 14 15 11 H 0.000000 12 H 2.975462 0.000000 13 H 4.948188 3.760209 0.000000 14 H 4.437518 2.552461 1.816859 0.000000 15 H 3.760209 3.360265 2.975462 2.185480 0.000000 16 H 4.246173 4.437518 2.540585 2.975462 1.816859 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 -1.206535 1.066213 0.177477 2 6 0 0.000000 1.388572 -0.412587 3 6 0 1.206535 1.066213 0.177477 4 6 0 1.206535 -1.066213 0.177477 5 6 0 0.000000 -1.388572 -0.412587 6 6 0 -1.206535 -1.066213 0.177477 7 1 0 -2.123087 1.270293 -0.343890 8 1 0 0.000000 1.566663 -1.473824 9 1 0 0.000000 -1.566663 -1.473824 10 1 0 -1.276231 -1.092740 1.253698 11 1 0 -2.123087 -1.270293 -0.343890 12 1 0 -1.276231 1.092740 1.253698 13 1 0 2.123087 1.270293 -0.343890 14 1 0 1.276231 1.092740 1.253698 15 1 0 1.276231 -1.092740 1.253698 16 1 0 2.123087 -1.270293 -0.343890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368236 3.7745533 2.3870147 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 228.9928690124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602698905 A.U. after 9 cycles Convg = 0.2487D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002518496 0.000175184 0.002487812 2 6 0.000635882 0.000191759 -0.000992484 3 6 -0.002615970 -0.000890972 0.002219368 4 6 -0.002270712 -0.001000940 0.002530752 5 6 0.000970432 0.000085202 -0.000690757 6 6 -0.002173239 0.000065216 0.002799197 7 1 -0.000695654 -0.000089000 0.000312609 8 1 0.000225967 0.000048163 -0.000273333 9 1 0.000263452 0.000036223 -0.000239525 10 1 0.002399066 -0.000347968 -0.002557451 11 1 -0.000293151 -0.000217201 0.000675622 12 1 0.002186668 -0.000280317 -0.002749011 13 1 -0.000683047 0.000048885 0.000347327 14 1 0.002318474 0.001161368 -0.002386013 15 1 0.002530872 0.001093717 -0.002194453 16 1 -0.000280545 -0.000079316 0.000710340 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799197 RMS 0.001481738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003380679 RMS 0.000781256 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00584 0.01397 0.01658 0.01985 0.02040 Eigenvalues --- 0.04007 0.04083 0.05271 0.05367 0.06240 Eigenvalues --- 0.06272 0.06424 0.06617 0.06742 0.07483 Eigenvalues --- 0.07866 0.08146 0.08190 0.08283 0.08684 Eigenvalues --- 0.09664 0.09830 0.10769 0.14928 0.14953 Eigenvalues --- 0.15937 0.19287 0.24804 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34456 Eigenvalues --- 0.34598 0.36270 0.38574 0.40615 0.41463 Eigenvalues --- 0.42208 0.467531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D36 D19 D40 1 0.21816 0.21816 0.21509 0.21509 0.21509 D15 D37 D16 D33 D17 1 0.21509 0.21202 0.21202 0.21086 0.21086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05314 -0.00300 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01397 3 R3 0.00301 0.00000 0.00026 0.01658 4 R4 -0.05314 0.00300 0.00000 0.01985 5 R5 0.00000 0.00000 0.00047 0.02040 6 R6 0.58308 0.00000 0.00000 0.04007 7 R7 -0.00410 0.00000 0.00000 0.04083 8 R8 -0.00301 0.00000 0.00000 0.05271 9 R9 -0.05314 -0.00300 0.00000 0.05367 10 R10 -0.00301 0.00000 -0.00007 0.06240 11 R11 -0.00410 0.00000 0.00000 0.06272 12 R12 0.05314 0.00300 0.00000 0.06424 13 R13 0.00000 0.00000 0.00000 0.06617 14 R14 0.00301 0.00000 0.00000 0.06742 15 R15 0.00410 0.00000 -0.00040 0.07483 16 R16 -0.58308 0.00000 0.00000 0.07866 17 A1 -0.04454 0.01088 -0.00157 0.08146 18 A2 -0.01460 -0.00938 0.00000 0.08190 19 A3 -0.02107 0.00120 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00673 -0.00448 0.00086 0.09664 22 A6 0.00673 0.00448 0.00000 0.09830 23 A7 -0.10998 0.00878 0.00072 0.10769 24 A8 0.04454 -0.01088 0.00000 0.14928 25 A9 0.01460 0.00938 0.00000 0.14953 26 A10 -0.04322 0.01010 0.00000 0.15937 27 A11 -0.00084 -0.01351 0.00000 0.19287 28 A12 0.02107 -0.00120 -0.00184 0.24804 29 A13 -0.10998 -0.00878 0.00000 0.34436 30 A14 -0.00084 0.01351 0.00000 0.34436 31 A15 -0.04322 -0.01010 0.00000 0.34436 32 A16 0.01460 -0.00938 0.00000 0.34441 33 A17 0.04454 0.01088 0.00000 0.34441 34 A18 0.02107 0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00029 0.34456 36 A20 0.00673 -0.00448 0.00000 0.34598 37 A21 -0.00673 0.00448 0.00233 0.36270 38 A22 -0.01460 0.00938 0.00000 0.38574 39 A23 -0.04454 -0.01088 0.00000 0.40615 40 A24 -0.02107 -0.00120 -0.00528 0.41463 41 A25 0.10998 -0.00878 0.00000 0.42208 42 A26 0.04322 -0.01010 0.00357 0.46753 43 A27 0.00084 0.01351 0.000001000.00000 44 A28 0.10998 0.00878 0.000001000.00000 45 A29 0.00084 -0.01351 0.000001000.00000 46 A30 0.04322 0.01010 0.000001000.00000 47 D1 -0.16504 -0.08375 0.000001000.00000 48 D2 -0.16366 -0.08282 0.000001000.00000 49 D3 0.00555 -0.08956 0.000001000.00000 50 D4 0.00693 -0.08864 0.000001000.00000 51 D5 -0.05531 -0.09729 0.000001000.00000 52 D6 -0.16504 -0.08375 0.000001000.00000 53 D7 0.00555 -0.08956 0.000001000.00000 54 D8 -0.05393 -0.09637 0.000001000.00000 55 D9 -0.16366 -0.08282 0.000001000.00000 56 D10 0.00693 -0.08864 0.000001000.00000 57 D11 0.00000 0.20356 0.000001000.00000 58 D12 0.00325 0.21086 0.000001000.00000 59 D13 -0.01292 0.20779 0.000001000.00000 60 D14 0.01292 0.20779 0.000001000.00000 61 D15 0.01618 0.21509 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 -0.00325 0.21086 0.000001000.00000 64 D18 0.00000 0.21816 0.000001000.00000 65 D19 -0.01618 0.21509 0.000001000.00000 66 D20 0.05531 -0.09729 0.000001000.00000 67 D21 0.05393 -0.09637 0.000001000.00000 68 D22 -0.00555 -0.08956 0.000001000.00000 69 D23 -0.00693 -0.08864 0.000001000.00000 70 D24 0.16504 -0.08375 0.000001000.00000 71 D25 0.16366 -0.08282 0.000001000.00000 72 D26 -0.00555 -0.08956 0.000001000.00000 73 D27 0.16504 -0.08375 0.000001000.00000 74 D28 -0.00693 -0.08864 0.000001000.00000 75 D29 0.16366 -0.08282 0.000001000.00000 76 D30 -0.05531 -0.09729 0.000001000.00000 77 D31 -0.05393 -0.09637 0.000001000.00000 78 D32 0.00000 0.20356 0.000001000.00000 79 D33 0.00325 0.21086 0.000001000.00000 80 D34 -0.01292 0.20779 0.000001000.00000 81 D35 0.01292 0.20779 0.000001000.00000 82 D36 0.01618 0.21509 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 -0.00325 0.21086 0.000001000.00000 85 D39 0.00000 0.21816 0.000001000.00000 86 D40 -0.01618 0.21509 0.000001000.00000 87 D41 0.05531 -0.09729 0.000001000.00000 88 D42 0.05393 -0.09637 0.000001000.00000 RFO step: Lambda0=5.837196976D-03 Lambda=-1.83207956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429766 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 ClnCor: largest displacement from symmetrization is 1.37D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61016 0.00059 0.00000 0.00043 -0.00032 2.60984 R2 2.02962 -0.00023 0.00000 -0.00048 -0.00048 2.02914 R3 2.03864 -0.00338 0.00000 -0.00818 -0.00227 2.03637 R4 2.61016 0.00059 0.00000 0.00033 -0.00032 2.60984 R5 2.03349 0.00036 0.00000 0.00113 0.00113 2.03462 R6 4.02970 0.00079 0.00000 0.01508 0.01587 4.04557 R7 2.02962 -0.00023 0.00000 -0.00048 -0.00048 2.02914 R8 2.03864 -0.00338 0.00000 -0.00818 -0.00227 2.03637 R9 2.61016 0.00059 0.00000 0.00043 -0.00032 2.60984 R10 2.03864 -0.00338 0.00000 -0.00818 -0.00227 2.03637 R11 2.02962 -0.00023 0.00000 -0.00048 -0.00048 2.02914 R12 2.61016 0.00059 0.00000 0.00033 -0.00032 2.60984 R13 2.03349 0.00036 0.00000 0.00113 0.00113 2.03462 R14 2.03864 -0.00338 0.00000 -0.00818 -0.00227 2.03637 R15 2.02962 -0.00023 0.00000 -0.00048 -0.00048 2.02914 R16 4.02970 0.00079 0.00000 0.01508 0.01587 4.04557 A1 2.08716 0.00001 0.00000 0.00079 0.00063 2.08778 A2 2.06789 0.00040 0.00000 0.00567 0.00212 2.07001 A3 2.00917 -0.00053 0.00000 -0.00512 0.00008 2.00925 A4 2.12476 -0.00031 0.00000 -0.00276 -0.00057 2.12419 A5 2.04872 0.00016 0.00000 0.00266 0.00140 2.05012 A6 2.04872 0.00016 0.00000 0.00251 0.00140 2.05012 A7 1.80635 0.00000 0.00000 -0.00162 -0.00157 1.80479 A8 2.08716 0.00001 0.00000 0.00115 0.00063 2.08778 A9 2.06789 0.00040 0.00000 0.00535 0.00212 2.07001 A10 1.76197 0.00009 0.00000 -0.00060 -0.00134 1.76063 A11 1.59539 0.00012 0.00000 -0.00076 -0.00268 1.59271 A12 2.00917 -0.00053 0.00000 -0.00508 0.00008 2.00925 A13 1.80635 0.00000 0.00000 -0.00132 -0.00157 1.80479 A14 1.59539 0.00012 0.00000 -0.00122 -0.00268 1.59271 A15 1.76197 0.00009 0.00000 -0.00026 -0.00134 1.76063 A16 2.06789 0.00040 0.00000 0.00567 0.00212 2.07001 A17 2.08716 0.00001 0.00000 0.00079 0.00063 2.08778 A18 2.00917 -0.00053 0.00000 -0.00512 0.00008 2.00925 A19 2.12476 -0.00031 0.00000 -0.00276 -0.00057 2.12419 A20 2.04872 0.00016 0.00000 0.00266 0.00140 2.05012 A21 2.04872 0.00016 0.00000 0.00251 0.00140 2.05012 A22 2.06789 0.00040 0.00000 0.00535 0.00212 2.07001 A23 2.08716 0.00001 0.00000 0.00115 0.00063 2.08778 A24 2.00917 -0.00053 0.00000 -0.00508 0.00008 2.00925 A25 1.80635 0.00000 0.00000 -0.00132 -0.00157 1.80479 A26 1.76197 0.00009 0.00000 -0.00026 -0.00134 1.76063 A27 1.59539 0.00012 0.00000 -0.00122 -0.00268 1.59271 A28 1.80635 0.00000 0.00000 -0.00162 -0.00157 1.80479 A29 1.59539 0.00012 0.00000 -0.00076 -0.00268 1.59271 A30 1.76197 0.00009 0.00000 -0.00060 -0.00134 1.76063 D1 -3.06565 -0.00029 0.00000 -0.00212 -0.00114 -3.06679 D2 -0.30190 -0.00019 0.00000 0.00563 0.00588 -0.29602 D3 0.60491 0.00011 0.00000 -0.00335 -0.00701 0.59791 D4 -2.91452 0.00021 0.00000 0.00440 0.00001 -2.91451 D5 1.12554 0.00016 0.00000 0.00628 0.00361 1.12915 D6 3.06565 0.00029 0.00000 0.00494 0.00114 3.06679 D7 -0.60491 -0.00011 0.00000 0.00637 0.00701 -0.59791 D8 -1.63820 0.00007 0.00000 -0.00150 -0.00341 -1.64162 D9 0.30190 0.00019 0.00000 -0.00284 -0.00588 0.29602 D10 2.91452 -0.00021 0.00000 -0.00141 -0.00001 2.91451 D11 0.00000 0.00000 0.00000 -0.00343 0.00000 0.00000 D12 -2.09032 -0.00045 0.00000 -0.00877 -0.00118 -2.09150 D13 2.16955 0.00005 0.00000 -0.00320 -0.00049 2.16906 D14 -2.16955 -0.00005 0.00000 -0.00380 0.00049 -2.16906 D15 2.02332 -0.00051 0.00000 -0.00914 -0.00068 2.02263 D16 0.00000 0.00000 0.00000 -0.00358 0.00000 0.00000 D17 2.09032 0.00045 0.00000 0.00165 0.00118 2.09150 D18 0.00000 0.00000 0.00000 -0.00368 0.00000 0.00000 D19 -2.02332 0.00051 0.00000 0.00188 0.00068 -2.02263 D20 -1.12554 -0.00016 0.00000 -0.00300 -0.00361 -1.12915 D21 1.63820 -0.00007 0.00000 0.00475 0.00341 1.64162 D22 0.60491 0.00011 0.00000 -0.00335 -0.00701 0.59791 D23 -2.91452 0.00021 0.00000 0.00440 0.00001 -2.91451 D24 -3.06565 -0.00029 0.00000 -0.00212 -0.00114 -3.06679 D25 -0.30190 -0.00019 0.00000 0.00563 0.00588 -0.29602 D26 -0.60491 -0.00011 0.00000 0.00637 0.00701 -0.59791 D27 3.06565 0.00029 0.00000 0.00494 0.00114 3.06679 D28 2.91452 -0.00021 0.00000 -0.00141 -0.00001 2.91451 D29 0.30190 0.00019 0.00000 -0.00284 -0.00588 0.29602 D30 -1.12554 -0.00016 0.00000 -0.00300 -0.00361 -1.12915 D31 1.63820 -0.00007 0.00000 0.00475 0.00341 1.64162 D32 0.00000 0.00000 0.00000 -0.00343 0.00000 0.00000 D33 2.09032 0.00045 0.00000 0.00165 0.00118 2.09150 D34 -2.16955 -0.00005 0.00000 -0.00380 0.00049 -2.16906 D35 2.16955 0.00005 0.00000 -0.00320 -0.00049 2.16906 D36 -2.02332 0.00051 0.00000 0.00188 0.00068 -2.02263 D37 0.00000 0.00000 0.00000 -0.00358 0.00000 0.00000 D38 -2.09032 -0.00045 0.00000 -0.00877 -0.00118 -2.09150 D39 0.00000 0.00000 0.00000 -0.00368 0.00000 0.00000 D40 2.02332 -0.00051 0.00000 -0.00914 -0.00068 2.02263 D41 1.12554 0.00016 0.00000 0.00628 0.00361 1.12915 D42 -1.63820 0.00007 0.00000 -0.00150 -0.00341 -1.64162 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.009090 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-4.020764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897017 -2.221767 -1.446895 2 6 0 -0.616386 -0.913024 -1.787173 3 6 0 -0.683974 0.108470 -0.860170 4 6 0 0.863106 -0.384291 0.535127 5 6 0 1.393508 -1.553195 0.025531 6 6 0 0.650063 -2.714528 -0.051598 7 1 0 -0.767360 -2.999225 -2.176104 8 1 0 -0.019491 -0.745934 -2.667526 9 1 0 2.251840 -1.469375 -0.619034 10 1 0 -0.076049 -2.914381 0.719147 11 1 0 1.072569 -3.585261 -0.516689 12 1 0 -1.657252 -2.410751 -0.706926 13 1 0 -0.392374 1.102329 -1.143385 14 1 0 -1.431896 0.054169 -0.086290 15 1 0 0.149307 -0.449460 1.339783 16 1 0 1.447555 0.516293 0.516031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381069 0.000000 3 C 2.412393 1.381069 0.000000 4 C 3.225332 2.803842 2.140823 0.000000 5 C 2.803842 2.781256 2.803842 1.381069 0.000000 6 C 2.140823 2.803842 3.225332 2.412393 1.381069 7 H 1.073777 2.127509 3.375856 4.104519 3.406985 8 H 2.106675 1.076672 2.106675 3.341668 3.146553 9 H 3.341668 3.146553 3.341668 2.106675 1.076672 10 H 2.417734 3.252542 3.464310 2.705038 2.119794 11 H 2.569760 3.406985 4.104519 3.375856 2.127509 12 H 1.077602 2.119794 2.705038 3.464310 3.252542 13 H 3.375856 2.127509 1.073777 2.569760 3.406985 14 H 2.705038 2.119794 1.077602 2.417734 3.252542 15 H 3.464310 3.252542 2.417734 1.077602 2.119794 16 H 4.104519 3.406985 2.569760 1.073777 2.127509 6 7 8 9 10 6 C 0.000000 7 H 2.569760 0.000000 8 H 3.341668 2.424484 0.000000 9 H 2.106675 3.725651 3.143029 0.000000 10 H 1.077602 2.977850 4.021805 3.049235 0.000000 11 H 1.073777 2.546063 3.725651 2.424484 1.815680 12 H 2.417734 1.815680 3.049235 4.021805 2.188042 13 H 4.104519 4.246160 2.424484 3.725651 4.438811 14 H 3.464310 3.759275 3.049235 4.021805 3.361449 15 H 2.705038 4.438811 4.021805 3.049235 2.551825 16 H 3.375856 4.950991 3.725651 2.424484 3.759275 11 12 13 14 15 11 H 0.000000 12 H 2.977850 0.000000 13 H 4.950991 3.759275 0.000000 14 H 4.438811 2.551825 1.815680 0.000000 15 H 3.759275 3.361449 2.977850 2.188042 0.000000 16 H 4.246160 4.438811 2.546063 2.977850 1.815680 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 -1.206196 1.070412 0.177981 2 6 0 0.000000 1.390628 -0.413547 3 6 0 1.206196 1.070412 0.177981 4 6 0 1.206196 -1.070412 0.177981 5 6 0 0.000000 -1.390628 -0.413547 6 6 0 -1.206196 -1.070412 0.177981 7 1 0 -2.123080 1.273032 -0.342853 8 1 0 0.000000 1.571515 -1.474915 9 1 0 0.000000 -1.571515 -1.474915 10 1 0 -1.275912 -1.094021 1.253066 11 1 0 -2.123080 -1.273032 -0.342853 12 1 0 -1.275912 1.094021 1.253066 13 1 0 2.123080 1.273032 -0.342853 14 1 0 1.275912 1.094021 1.253066 15 1 0 1.275912 -1.094021 1.253066 16 1 0 2.123080 -1.273032 -0.342853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5375457 3.7559647 2.3803228 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 228.8096338666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A1) (B2) (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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602739303 A.U. after 8 cycles Convg = 0.6054D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001339869 0.000129905 0.002118509 2 6 0.000491074 0.000158854 -0.000809217 3 6 -0.001432138 -0.000879320 0.001864399 4 6 -0.001985097 -0.000703196 0.001365690 5 6 0.000793288 0.000062596 -0.000536654 6 6 -0.001892828 0.000306028 0.001619800 7 1 -0.000667582 -0.000196070 0.000169302 8 1 0.000063295 -0.000064540 0.000233345 9 1 -0.000244094 0.000033367 -0.000043887 10 1 0.001871360 -0.000349186 -0.001925812 11 1 -0.000195024 -0.000346584 0.000595497 12 1 0.001614727 -0.000267446 -0.002157267 13 1 -0.000630990 0.000204162 0.000270076 14 1 0.001727839 0.000969761 -0.001845754 15 1 0.001984472 0.000888021 -0.001614299 16 1 -0.000158433 0.000053648 0.000696270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157267 RMS 0.001104444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002573621 RMS 0.000594731 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 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01400 0.01523 0.01749 0.01980 Eigenvalues --- 0.04011 0.04074 0.05261 0.05367 0.06203 Eigenvalues --- 0.06282 0.06413 0.06600 0.06733 0.07034 Eigenvalues --- 0.07865 0.07985 0.08190 0.08285 0.08686 Eigenvalues --- 0.09815 0.10109 0.11210 0.14961 0.14983 Eigenvalues --- 0.15910 0.19263 0.25048 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34482 Eigenvalues --- 0.34598 0.36326 0.38590 0.40614 0.40743 Eigenvalues --- 0.42213 0.474631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21826 0.21826 0.21519 0.21519 0.21519 D40 D16 D37 D17 D33 1 0.21519 0.21212 0.21212 0.21095 0.21095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00017 0.01523 4 R4 -0.05316 0.00300 0.00003 0.01749 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58298 0.00000 0.00000 0.04011 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00000 0.05261 9 R9 -0.05316 -0.00300 0.00000 0.05367 10 R10 -0.00301 0.00000 -0.00001 0.06203 11 R11 -0.00410 0.00000 0.00000 0.06282 12 R12 0.05316 0.00300 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06600 14 R14 0.00301 0.00000 0.00000 0.06733 15 R15 0.00410 0.00000 -0.00118 0.07034 16 R16 -0.58298 0.00000 0.00000 0.07865 17 A1 -0.04419 0.01086 -0.00094 0.07985 18 A2 -0.01422 -0.00939 0.00000 0.08190 19 A3 -0.02080 0.00119 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08686 21 A5 -0.00682 -0.00440 0.00000 0.09815 22 A6 0.00682 0.00440 -0.00011 0.10109 23 A7 -0.10996 0.00880 0.00039 0.11210 24 A8 0.04419 -0.01086 0.00000 0.14961 25 A9 0.01422 0.00939 0.00000 0.14983 26 A10 -0.04311 0.01013 0.00000 0.15910 27 A11 -0.00076 -0.01354 0.00000 0.19263 28 A12 0.02080 -0.00119 -0.00079 0.25048 29 A13 -0.10996 -0.00880 0.00000 0.34436 30 A14 -0.00076 0.01354 0.00000 0.34436 31 A15 -0.04311 -0.01013 0.00000 0.34436 32 A16 0.01422 -0.00939 0.00000 0.34441 33 A17 0.04419 0.01086 0.00000 0.34441 34 A18 0.02080 0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00030 0.34482 36 A20 0.00682 -0.00440 0.00000 0.34598 37 A21 -0.00682 0.00440 0.00122 0.36326 38 A22 -0.01422 0.00939 0.00000 0.38590 39 A23 -0.04419 -0.01086 0.00000 0.40614 40 A24 -0.02080 -0.00119 -0.00430 0.40743 41 A25 0.10996 -0.00880 0.00000 0.42213 42 A26 0.04311 -0.01013 0.00282 0.47463 43 A27 0.00076 0.01354 0.000001000.00000 44 A28 0.10996 0.00880 0.000001000.00000 45 A29 0.00076 -0.01354 0.000001000.00000 46 A30 0.04311 0.01013 0.000001000.00000 47 D1 -0.16518 -0.08352 0.000001000.00000 48 D2 -0.16380 -0.08263 0.000001000.00000 49 D3 0.00564 -0.08937 0.000001000.00000 50 D4 0.00701 -0.08848 0.000001000.00000 51 D5 -0.05544 -0.09715 0.000001000.00000 52 D6 -0.16518 -0.08352 0.000001000.00000 53 D7 0.00564 -0.08937 0.000001000.00000 54 D8 -0.05406 -0.09626 0.000001000.00000 55 D9 -0.16380 -0.08263 0.000001000.00000 56 D10 0.00701 -0.08848 0.000001000.00000 57 D11 0.00000 0.20365 0.000001000.00000 58 D12 0.00322 0.21095 0.000001000.00000 59 D13 -0.01285 0.20789 0.000001000.00000 60 D14 0.01285 0.20789 0.000001000.00000 61 D15 0.01608 0.21519 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 -0.00322 0.21095 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 -0.01608 0.21519 0.000001000.00000 66 D20 0.05544 -0.09715 0.000001000.00000 67 D21 0.05406 -0.09626 0.000001000.00000 68 D22 -0.00564 -0.08937 0.000001000.00000 69 D23 -0.00701 -0.08848 0.000001000.00000 70 D24 0.16518 -0.08352 0.000001000.00000 71 D25 0.16380 -0.08263 0.000001000.00000 72 D26 -0.00564 -0.08937 0.000001000.00000 73 D27 0.16518 -0.08352 0.000001000.00000 74 D28 -0.00701 -0.08848 0.000001000.00000 75 D29 0.16380 -0.08263 0.000001000.00000 76 D30 -0.05544 -0.09715 0.000001000.00000 77 D31 -0.05406 -0.09626 0.000001000.00000 78 D32 0.00000 0.20365 0.000001000.00000 79 D33 0.00322 0.21095 0.000001000.00000 80 D34 -0.01285 0.20789 0.000001000.00000 81 D35 0.01285 0.20789 0.000001000.00000 82 D36 0.01608 0.21519 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 -0.00322 0.21095 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 -0.01608 0.21519 0.000001000.00000 87 D41 0.05544 -0.09715 0.000001000.00000 88 D42 0.05406 -0.09626 0.000001000.00000 RFO step: Lambda0=5.826330904D-03 Lambda=-1.03265243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350253 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 1.71D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60984 0.00046 0.00000 0.00088 -0.00005 2.60979 R2 2.02914 -0.00005 0.00000 0.00004 0.00004 2.02918 R3 2.03637 -0.00257 0.00000 -0.00594 0.00142 2.03780 R4 2.60984 0.00046 0.00000 0.00075 -0.00005 2.60979 R5 2.03462 -0.00017 0.00000 -0.00009 -0.00009 2.03452 R6 4.04557 0.00012 0.00000 -0.00341 -0.00245 4.04312 R7 2.02914 -0.00005 0.00000 0.00004 0.00004 2.02918 R8 2.03637 -0.00257 0.00000 -0.00594 0.00142 2.03780 R9 2.60984 0.00046 0.00000 0.00088 -0.00005 2.60979 R10 2.03637 -0.00257 0.00000 -0.00594 0.00142 2.03780 R11 2.02914 -0.00005 0.00000 0.00004 0.00004 2.02918 R12 2.60984 0.00046 0.00000 0.00075 -0.00005 2.60979 R13 2.03462 -0.00017 0.00000 -0.00009 -0.00009 2.03452 R14 2.03637 -0.00257 0.00000 -0.00594 0.00142 2.03780 R15 2.02914 -0.00005 0.00000 0.00004 0.00004 2.02918 R16 4.04557 0.00012 0.00000 -0.00341 -0.00245 4.04312 A1 2.08778 0.00006 0.00000 0.00006 -0.00014 2.08765 A2 2.07001 0.00031 0.00000 0.00357 -0.00084 2.06917 A3 2.00925 -0.00048 0.00000 -0.00563 0.00085 2.01009 A4 2.12419 0.00015 0.00000 -0.00275 -0.00002 2.12418 A5 2.05012 -0.00006 0.00000 0.00126 -0.00029 2.04982 A6 2.05012 -0.00006 0.00000 0.00108 -0.00029 2.04982 A7 1.80479 -0.00011 0.00000 -0.00001 0.00006 1.80484 A8 2.08778 0.00006 0.00000 0.00052 -0.00014 2.08765 A9 2.07001 0.00031 0.00000 0.00318 -0.00084 2.06917 A10 1.76063 0.00014 0.00000 0.00068 -0.00024 1.76039 A11 1.59271 0.00018 0.00000 0.00290 0.00051 1.59322 A12 2.00925 -0.00048 0.00000 -0.00558 0.00085 2.01009 A13 1.80479 -0.00011 0.00000 0.00035 0.00006 1.80484 A14 1.59271 0.00018 0.00000 0.00233 0.00051 1.59322 A15 1.76063 0.00014 0.00000 0.00110 -0.00024 1.76039 A16 2.07001 0.00031 0.00000 0.00357 -0.00084 2.06917 A17 2.08778 0.00006 0.00000 0.00006 -0.00014 2.08765 A18 2.00925 -0.00048 0.00000 -0.00563 0.00085 2.01009 A19 2.12419 0.00015 0.00000 -0.00275 -0.00002 2.12418 A20 2.05012 -0.00006 0.00000 0.00126 -0.00029 2.04982 A21 2.05012 -0.00006 0.00000 0.00108 -0.00029 2.04982 A22 2.07001 0.00031 0.00000 0.00318 -0.00084 2.06917 A23 2.08778 0.00006 0.00000 0.00052 -0.00014 2.08765 A24 2.00925 -0.00048 0.00000 -0.00558 0.00085 2.01009 A25 1.80479 -0.00011 0.00000 0.00035 0.00006 1.80484 A26 1.76063 0.00014 0.00000 0.00110 -0.00024 1.76039 A27 1.59271 0.00018 0.00000 0.00233 0.00051 1.59322 A28 1.80479 -0.00011 0.00000 -0.00001 0.00006 1.80484 A29 1.59271 0.00018 0.00000 0.00290 0.00051 1.59322 A30 1.76063 0.00014 0.00000 0.00068 -0.00024 1.76039 D1 -3.06679 -0.00027 0.00000 -0.00078 0.00043 -3.06635 D2 -0.29602 -0.00022 0.00000 -0.00178 -0.00147 -0.29749 D3 0.59791 0.00010 0.00000 0.00501 0.00047 0.59837 D4 -2.91451 0.00015 0.00000 0.00401 -0.00144 -2.91595 D5 1.12915 0.00015 0.00000 0.00321 -0.00011 1.12904 D6 3.06679 0.00027 0.00000 0.00429 -0.00043 3.06635 D7 -0.59791 -0.00010 0.00000 -0.00125 -0.00047 -0.59837 D8 -1.64162 0.00010 0.00000 0.00417 0.00180 -1.63982 D9 0.29602 0.00022 0.00000 0.00525 0.00147 0.29749 D10 2.91451 -0.00015 0.00000 -0.00030 0.00144 2.91595 D11 0.00000 0.00000 0.00000 -0.00427 0.00000 0.00000 D12 -2.09150 -0.00036 0.00000 -0.00872 0.00072 -2.09077 D13 2.16906 0.00008 0.00000 -0.00360 -0.00023 2.16882 D14 -2.16906 -0.00008 0.00000 -0.00512 0.00023 -2.16882 D15 2.02263 -0.00044 0.00000 -0.00957 0.00095 2.02359 D16 0.00000 0.00000 0.00000 -0.00445 0.00000 0.00000 D17 2.09150 0.00036 0.00000 -0.00013 -0.00072 2.09077 D18 0.00000 0.00000 0.00000 -0.00458 0.00000 0.00000 D19 -2.02263 0.00044 0.00000 0.00054 -0.00095 -2.02359 D20 -1.12915 -0.00015 0.00000 0.00086 0.00011 -1.12904 D21 1.64162 -0.00010 0.00000 -0.00013 -0.00180 1.63982 D22 0.59791 0.00010 0.00000 0.00501 0.00047 0.59837 D23 -2.91451 0.00015 0.00000 0.00401 -0.00144 -2.91595 D24 -3.06679 -0.00027 0.00000 -0.00078 0.00043 -3.06635 D25 -0.29602 -0.00022 0.00000 -0.00178 -0.00147 -0.29749 D26 -0.59791 -0.00010 0.00000 -0.00125 -0.00047 -0.59837 D27 3.06679 0.00027 0.00000 0.00429 -0.00043 3.06635 D28 2.91451 -0.00015 0.00000 -0.00030 0.00144 2.91595 D29 0.29602 0.00022 0.00000 0.00525 0.00147 0.29749 D30 -1.12915 -0.00015 0.00000 0.00086 0.00011 -1.12904 D31 1.64162 -0.00010 0.00000 -0.00013 -0.00180 1.63982 D32 0.00000 0.00000 0.00000 -0.00427 0.00000 0.00000 D33 2.09150 0.00036 0.00000 -0.00013 -0.00072 2.09077 D34 -2.16906 -0.00008 0.00000 -0.00512 0.00023 -2.16882 D35 2.16906 0.00008 0.00000 -0.00360 -0.00023 2.16882 D36 -2.02263 0.00044 0.00000 0.00054 -0.00095 -2.02359 D37 0.00000 0.00000 0.00000 -0.00445 0.00000 0.00000 D38 -2.09150 -0.00036 0.00000 -0.00872 0.00072 -2.09077 D39 0.00000 0.00000 0.00000 -0.00458 0.00000 0.00000 D40 2.02263 -0.00044 0.00000 -0.00957 0.00095 2.02359 D41 1.12915 0.00015 0.00000 0.00321 -0.00011 1.12904 D42 -1.64162 0.00010 0.00000 0.00417 0.00180 -1.63982 Item Value Threshold Converged? Maximum Force 0.002574 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.004873 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy= 2.249764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895753 -2.221750 -1.447298 2 6 0 -0.615201 -0.913025 -1.787599 3 6 0 -0.682716 0.108429 -0.860588 4 6 0 0.863429 -0.384034 0.533866 5 6 0 1.393856 -1.552930 0.024350 6 6 0 0.650392 -2.714213 -0.052844 7 1 0 -0.765730 -2.999168 -2.176515 8 1 0 -0.016913 -0.746298 -2.667014 9 1 0 2.251122 -1.468690 -0.621495 10 1 0 -0.075790 -2.913602 0.719007 11 1 0 1.072902 -3.584791 -0.518269 12 1 0 -1.656873 -2.410011 -0.706957 13 1 0 -0.390761 1.102195 -1.143843 14 1 0 -1.431648 0.053478 -0.086682 15 1 0 0.149436 -0.450113 1.339283 16 1 0 1.447871 0.516572 0.514402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381041 0.000000 3 C 2.412332 1.381041 0.000000 4 C 3.224427 2.802744 2.139529 0.000000 5 C 2.802744 2.780098 2.802744 1.381041 0.000000 6 C 2.139529 2.802744 3.224427 2.412332 1.381041 7 H 1.073798 2.127418 3.375753 4.103565 3.405763 8 H 2.106426 1.076624 2.106426 3.339442 3.143941 9 H 3.339442 3.143941 3.339442 2.106426 1.076624 10 H 2.417411 3.252130 3.463546 2.704649 2.119867 11 H 2.568380 3.405763 4.103565 3.375753 2.127418 12 H 1.078355 2.119867 2.704649 3.463546 3.252130 13 H 3.375753 2.127418 1.073798 2.568380 3.405763 14 H 2.704649 2.119867 1.078355 2.417411 3.252130 15 H 3.463546 3.252130 2.417411 1.078355 2.119867 16 H 4.103565 3.405763 2.568380 1.073798 2.127418 6 7 8 9 10 6 C 0.000000 7 H 2.568380 0.000000 8 H 3.339442 2.424199 0.000000 9 H 2.106426 3.723150 3.138467 0.000000 10 H 1.078355 2.977816 4.020674 3.049465 0.000000 11 H 1.073798 2.544268 3.723150 2.424199 1.816822 12 H 2.417411 1.816822 3.049465 4.020674 2.187877 13 H 4.103565 4.245962 2.424199 3.723150 4.438023 14 H 3.463546 3.758923 3.049465 4.020674 3.360216 15 H 2.704649 4.438023 4.020674 3.049465 2.550343 16 H 3.375753 4.949898 3.723150 2.424199 3.758923 11 12 13 14 15 11 H 0.000000 12 H 2.977816 0.000000 13 H 4.949898 3.758923 0.000000 14 H 4.438023 2.550343 1.816822 0.000000 15 H 3.758923 3.360216 2.977816 2.187877 0.000000 16 H 4.245962 4.438023 2.544268 2.977816 1.816822 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 -1.206166 1.069765 0.177933 2 6 0 0.000000 1.390049 -0.413554 3 6 0 1.206166 1.069765 0.177933 4 6 0 1.206166 -1.069765 0.177933 5 6 0 0.000000 -1.390049 -0.413554 6 6 0 -1.206166 -1.069765 0.177933 7 1 0 -2.122981 1.272134 -0.343162 8 1 0 0.000000 1.569234 -1.475162 9 1 0 0.000000 -1.569234 -1.475162 10 1 0 -1.275171 -1.093938 1.253807 11 1 0 -2.122981 -1.272134 -0.343162 12 1 0 -1.275171 1.093938 1.253807 13 1 0 2.122981 1.272134 -0.343162 14 1 0 1.275171 1.093938 1.253807 15 1 0 1.275171 -1.093938 1.253807 16 1 0 2.122981 -1.272134 -0.343162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5376971 3.7593279 2.3819196 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 228.8439956914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602717005 A.U. after 8 cycles Convg = 0.3352D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001762589 0.000117114 0.002478612 2 6 0.000586413 0.000169248 -0.000885114 3 6 -0.001861551 -0.000965319 0.002206068 4 6 -0.002316463 -0.000820425 0.001795787 5 6 0.000864001 0.000080833 -0.000634760 6 6 -0.002217501 0.000262008 0.002068330 7 1 -0.000735212 -0.000209000 0.000220101 8 1 0.000029132 -0.000039205 0.000145127 9 1 -0.000151047 0.000018184 -0.000017374 10 1 0.002256051 -0.000368059 -0.002330695 11 1 -0.000244170 -0.000365402 0.000662967 12 1 0.001972741 -0.000277822 -0.002586210 13 1 -0.000697542 0.000203031 0.000323845 14 1 0.002100465 0.001119210 -0.002234455 15 1 0.002383775 0.001028973 -0.001978940 16 1 -0.000206500 0.000046630 0.000766711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586210 RMS 0.001327394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003119440 RMS 0.000713848 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 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01400 0.01569 0.01982 0.02310 Eigenvalues --- 0.04011 0.04077 0.05264 0.05369 0.06074 Eigenvalues --- 0.06281 0.06415 0.06603 0.06735 0.06960 Eigenvalues --- 0.07845 0.07868 0.08189 0.08283 0.08684 Eigenvalues --- 0.09814 0.10091 0.10763 0.14951 0.14975 Eigenvalues --- 0.15911 0.19265 0.25113 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34493 Eigenvalues --- 0.34598 0.36505 0.38588 0.39658 0.40614 Eigenvalues --- 0.42213 0.475641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D19 D36 D15 1 0.21825 0.21825 0.21518 0.21518 0.21518 D40 D16 D37 D17 D33 1 0.21518 0.21212 0.21212 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00011 0.01569 4 R4 -0.05316 0.00300 0.00000 0.01982 5 R5 0.00000 0.00000 -0.00029 0.02310 6 R6 0.58299 0.00000 0.00000 0.04011 7 R7 -0.00410 0.00000 0.00000 0.04077 8 R8 -0.00301 0.00000 0.00000 0.05264 9 R9 -0.05316 -0.00300 0.00000 0.05369 10 R10 -0.00301 0.00000 0.00053 0.06074 11 R11 -0.00410 0.00000 0.00000 0.06281 12 R12 0.05316 0.00300 0.00000 0.06415 13 R13 0.00000 0.00000 0.00000 0.06603 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00410 0.00000 0.00149 0.06960 16 R16 -0.58299 0.00000 0.00099 0.07845 17 A1 -0.04418 0.01088 0.00000 0.07868 18 A2 -0.01426 -0.00939 0.00000 0.08189 19 A3 -0.02083 0.00119 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00681 -0.00443 0.00000 0.09814 22 A6 0.00681 0.00443 0.00002 0.10091 23 A7 -0.10997 0.00881 0.00037 0.10763 24 A8 0.04418 -0.01088 0.00000 0.14951 25 A9 0.01426 0.00939 0.00000 0.14975 26 A10 -0.04313 0.01013 0.00000 0.15911 27 A11 -0.00083 -0.01353 0.00000 0.19265 28 A12 0.02083 -0.00119 -0.00095 0.25113 29 A13 -0.10997 -0.00881 0.00000 0.34436 30 A14 -0.00083 0.01353 0.00000 0.34436 31 A15 -0.04313 -0.01013 0.00000 0.34436 32 A16 0.01426 -0.00939 0.00000 0.34441 33 A17 0.04418 0.01088 0.00000 0.34441 34 A18 0.02083 0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00038 0.34493 36 A20 0.00681 -0.00443 0.00000 0.34598 37 A21 -0.00681 0.00443 0.00152 0.36505 38 A22 -0.01426 0.00939 0.00000 0.38588 39 A23 -0.04418 -0.01088 -0.00530 0.39658 40 A24 -0.02083 -0.00119 0.00000 0.40614 41 A25 0.10997 -0.00881 0.00000 0.42213 42 A26 0.04313 -0.01013 0.00310 0.47564 43 A27 0.00083 0.01353 0.000001000.00000 44 A28 0.10997 0.00881 0.000001000.00000 45 A29 0.00083 -0.01353 0.000001000.00000 46 A30 0.04313 0.01013 0.000001000.00000 47 D1 -0.16518 -0.08355 0.000001000.00000 48 D2 -0.16379 -0.08265 0.000001000.00000 49 D3 0.00560 -0.08940 0.000001000.00000 50 D4 0.00698 -0.08850 0.000001000.00000 51 D5 -0.05544 -0.09717 0.000001000.00000 52 D6 -0.16518 -0.08355 0.000001000.00000 53 D7 0.00560 -0.08940 0.000001000.00000 54 D8 -0.05406 -0.09627 0.000001000.00000 55 D9 -0.16379 -0.08265 0.000001000.00000 56 D10 0.00698 -0.08850 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 0.00325 0.21093 0.000001000.00000 59 D13 -0.01282 0.20787 0.000001000.00000 60 D14 0.01282 0.20787 0.000001000.00000 61 D15 0.01607 0.21518 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 -0.00325 0.21093 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 -0.01607 0.21518 0.000001000.00000 66 D20 0.05544 -0.09717 0.000001000.00000 67 D21 0.05406 -0.09627 0.000001000.00000 68 D22 -0.00560 -0.08940 0.000001000.00000 69 D23 -0.00698 -0.08850 0.000001000.00000 70 D24 0.16518 -0.08355 0.000001000.00000 71 D25 0.16379 -0.08265 0.000001000.00000 72 D26 -0.00560 -0.08940 0.000001000.00000 73 D27 0.16518 -0.08355 0.000001000.00000 74 D28 -0.00698 -0.08850 0.000001000.00000 75 D29 0.16379 -0.08265 0.000001000.00000 76 D30 -0.05544 -0.09717 0.000001000.00000 77 D31 -0.05406 -0.09627 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 0.00325 0.21093 0.000001000.00000 80 D34 -0.01282 0.20787 0.000001000.00000 81 D35 0.01282 0.20787 0.000001000.00000 82 D36 0.01607 0.21518 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 -0.00325 0.21093 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 -0.01607 0.21518 0.000001000.00000 87 D41 0.05544 -0.09717 0.000001000.00000 88 D42 0.05406 -0.09627 0.000001000.00000 RFO step: Lambda0=5.828330630D-03 Lambda=-1.56171390D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354180 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 1.18D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00054 0.00000 0.00090 0.00026 2.61005 R2 2.02918 -0.00009 0.00000 0.00009 0.00009 2.02928 R3 2.03780 -0.00312 0.00000 -0.00760 -0.00253 2.03526 R4 2.60979 0.00054 0.00000 0.00081 0.00026 2.61005 R5 2.03452 -0.00011 0.00000 -0.00016 -0.00017 2.03436 R6 4.04312 0.00025 0.00000 0.00039 0.00106 4.04419 R7 2.02918 -0.00009 0.00000 0.00009 0.00009 2.02928 R8 2.03780 -0.00312 0.00000 -0.00760 -0.00253 2.03526 R9 2.60979 0.00054 0.00000 0.00090 0.00026 2.61005 R10 2.03780 -0.00312 0.00000 -0.00760 -0.00253 2.03526 R11 2.02918 -0.00009 0.00000 0.00009 0.00009 2.02928 R12 2.60979 0.00054 0.00000 0.00081 0.00026 2.61005 R13 2.03452 -0.00011 0.00000 -0.00016 -0.00017 2.03436 R14 2.03780 -0.00312 0.00000 -0.00760 -0.00253 2.03526 R15 2.02918 -0.00009 0.00000 0.00009 0.00009 2.02928 R16 4.04312 0.00025 0.00000 0.00039 0.00106 4.04419 A1 2.08765 0.00006 0.00000 0.00031 0.00018 2.08782 A2 2.06917 0.00036 0.00000 0.00503 0.00198 2.07115 A3 2.01009 -0.00054 0.00000 -0.00742 -0.00295 2.00714 A4 2.12418 0.00011 0.00000 -0.00182 0.00007 2.12424 A5 2.04982 -0.00004 0.00000 0.00143 0.00036 2.05018 A6 2.04982 -0.00004 0.00000 0.00130 0.00036 2.05018 A7 1.80484 -0.00010 0.00000 -0.00005 -0.00001 1.80484 A8 2.08765 0.00006 0.00000 0.00063 0.00018 2.08782 A9 2.06917 0.00036 0.00000 0.00476 0.00198 2.07115 A10 1.76039 0.00015 0.00000 0.00190 0.00127 1.76166 A11 1.59322 0.00017 0.00000 0.00183 0.00017 1.59339 A12 2.01009 -0.00054 0.00000 -0.00739 -0.00295 2.00714 A13 1.80484 -0.00010 0.00000 0.00020 -0.00001 1.80484 A14 1.59322 0.00017 0.00000 0.00143 0.00017 1.59339 A15 1.76039 0.00015 0.00000 0.00219 0.00127 1.76166 A16 2.06917 0.00036 0.00000 0.00503 0.00198 2.07115 A17 2.08765 0.00006 0.00000 0.00031 0.00018 2.08782 A18 2.01009 -0.00054 0.00000 -0.00742 -0.00295 2.00714 A19 2.12418 0.00011 0.00000 -0.00182 0.00007 2.12424 A20 2.04982 -0.00004 0.00000 0.00143 0.00036 2.05018 A21 2.04982 -0.00004 0.00000 0.00130 0.00036 2.05018 A22 2.06917 0.00036 0.00000 0.00476 0.00198 2.07115 A23 2.08765 0.00006 0.00000 0.00063 0.00018 2.08782 A24 2.01009 -0.00054 0.00000 -0.00739 -0.00295 2.00714 A25 1.80484 -0.00010 0.00000 0.00020 -0.00001 1.80484 A26 1.76039 0.00015 0.00000 0.00219 0.00127 1.76166 A27 1.59322 0.00017 0.00000 0.00143 0.00017 1.59339 A28 1.80484 -0.00010 0.00000 -0.00005 -0.00001 1.80484 A29 1.59322 0.00017 0.00000 0.00183 0.00017 1.59339 A30 1.76039 0.00015 0.00000 0.00190 0.00127 1.76166 D1 -3.06635 -0.00029 0.00000 -0.00247 -0.00163 -3.06799 D2 -0.29749 -0.00022 0.00000 0.00059 0.00080 -0.29668 D3 0.59837 0.00012 0.00000 0.00401 0.00088 0.59925 D4 -2.91595 0.00020 0.00000 0.00708 0.00332 -2.91263 D5 1.12904 0.00015 0.00000 0.00226 -0.00002 1.12902 D6 3.06635 0.00029 0.00000 0.00489 0.00163 3.06799 D7 -0.59837 -0.00012 0.00000 -0.00143 -0.00088 -0.59925 D8 -1.63982 0.00007 0.00000 -0.00083 -0.00246 -1.64228 D9 0.29749 0.00022 0.00000 0.00180 -0.00080 0.29668 D10 2.91595 -0.00020 0.00000 -0.00452 -0.00332 2.91263 D11 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 D12 -2.09077 -0.00041 0.00000 -0.00863 -0.00211 -2.09289 D13 2.16882 0.00009 0.00000 -0.00160 0.00072 2.16955 D14 -2.16882 -0.00009 0.00000 -0.00441 -0.00072 -2.16955 D15 2.02359 -0.00050 0.00000 -0.01010 -0.00284 2.02075 D16 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00000 D17 2.09077 0.00041 0.00000 0.00253 0.00211 2.09289 D18 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D19 -2.02359 0.00050 0.00000 0.00387 0.00284 -2.02075 D20 -1.12904 -0.00015 0.00000 0.00055 0.00002 -1.12902 D21 1.63982 -0.00007 0.00000 0.00361 0.00246 1.64228 D22 0.59837 0.00012 0.00000 0.00401 0.00088 0.59925 D23 -2.91595 0.00020 0.00000 0.00708 0.00332 -2.91263 D24 -3.06635 -0.00029 0.00000 -0.00247 -0.00163 -3.06799 D25 -0.29749 -0.00022 0.00000 0.00059 0.00080 -0.29668 D26 -0.59837 -0.00012 0.00000 -0.00143 -0.00088 -0.59925 D27 3.06635 0.00029 0.00000 0.00489 0.00163 3.06799 D28 2.91595 -0.00020 0.00000 -0.00452 -0.00332 2.91263 D29 0.29749 0.00022 0.00000 0.00180 -0.00080 0.29668 D30 -1.12904 -0.00015 0.00000 0.00055 0.00002 -1.12902 D31 1.63982 -0.00007 0.00000 0.00361 0.00246 1.64228 D32 0.00000 0.00000 0.00000 -0.00295 0.00000 0.00000 D33 2.09077 0.00041 0.00000 0.00253 0.00211 2.09289 D34 -2.16882 -0.00009 0.00000 -0.00441 -0.00072 -2.16955 D35 2.16882 0.00009 0.00000 -0.00160 0.00072 2.16955 D36 -2.02359 0.00050 0.00000 0.00387 0.00284 -2.02075 D37 0.00000 0.00000 0.00000 -0.00307 0.00000 0.00000 D38 -2.09077 -0.00041 0.00000 -0.00863 -0.00211 -2.09289 D39 0.00000 0.00000 0.00000 -0.00316 0.00000 0.00000 D40 2.02359 -0.00050 0.00000 -0.01010 -0.00284 2.02075 D41 1.12904 0.00015 0.00000 0.00226 -0.00002 1.12902 D42 -1.63982 0.00007 0.00000 -0.00083 -0.00246 -1.64228 Item Value Threshold Converged? Maximum Force 0.003119 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.004970 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-4.540383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895566 -2.221752 -1.447937 2 6 0 -0.615006 -0.912883 -1.788232 3 6 0 -0.682503 0.108699 -0.861159 4 6 0 0.864048 -0.383893 0.533661 5 6 0 1.394491 -1.552928 0.024114 6 6 0 0.650986 -2.714344 -0.053117 7 1 0 -0.767035 -2.999118 -2.177546 8 1 0 -0.018735 -0.745677 -2.668819 9 1 0 2.253109 -1.469282 -0.619863 10 1 0 -0.074255 -2.915740 0.717224 11 1 0 1.073949 -3.585490 -0.517181 12 1 0 -1.655973 -2.411947 -0.709313 13 1 0 -0.392010 1.102859 -1.144720 14 1 0 -1.430330 0.056109 -0.087888 15 1 0 0.151388 -0.447685 1.338649 16 1 0 1.448974 0.516487 0.515645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381177 0.000000 3 C 2.412613 1.381177 0.000000 4 C 3.225011 2.803323 2.140091 0.000000 5 C 2.803323 2.780708 2.803323 1.381177 0.000000 6 C 2.140091 2.803323 3.225011 2.412613 1.381177 7 H 1.073847 2.127687 3.376173 4.104933 3.407487 8 H 2.106698 1.076536 2.106698 3.341567 3.146546 9 H 3.341567 3.146546 3.341567 2.106698 1.076536 10 H 2.417456 3.252869 3.465327 2.706355 2.120111 11 H 2.570034 3.407487 4.104933 3.376173 2.127687 12 H 1.077014 2.120111 2.706355 3.465327 3.252869 13 H 3.376173 2.127687 1.073847 2.570034 3.407487 14 H 2.706355 2.120111 1.077014 2.417456 3.252869 15 H 3.465327 3.252869 2.417456 1.077014 2.120111 16 H 4.104933 3.407487 2.570034 1.073847 2.127687 6 7 8 9 10 6 C 0.000000 7 H 2.570034 0.000000 8 H 3.341567 2.424726 0.000000 9 H 2.106698 3.726666 3.143740 0.000000 10 H 1.077014 2.977682 4.022131 3.049043 0.000000 11 H 1.073847 2.547522 3.726666 2.424726 1.814026 12 H 2.417456 1.814026 3.049043 4.022131 2.188755 13 H 4.104933 4.246597 2.424726 3.726666 4.440377 14 H 3.465327 3.760458 3.049043 4.022131 3.364377 15 H 2.706355 4.440377 4.022131 3.049043 2.555070 16 H 3.376173 4.952116 3.726666 2.424726 3.760458 11 12 13 14 15 11 H 0.000000 12 H 2.977682 0.000000 13 H 4.952116 3.760458 0.000000 14 H 4.440377 2.555070 1.814026 0.000000 15 H 3.760458 3.364377 2.977682 2.188755 0.000000 16 H 4.246597 4.440377 2.547522 2.977682 1.814026 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 -1.206307 1.070046 0.177983 2 6 0 0.000000 1.390354 -0.413521 3 6 0 1.206307 1.070046 0.177983 4 6 0 1.206307 -1.070046 0.177983 5 6 0 0.000000 -1.390354 -0.413521 6 6 0 -1.206307 -1.070046 0.177983 7 1 0 -2.123299 1.273761 -0.342376 8 1 0 0.000000 1.571870 -1.474644 9 1 0 0.000000 -1.571870 -1.474644 10 1 0 -1.277535 -1.094378 1.252364 11 1 0 -2.123299 -1.273761 -0.342376 12 1 0 -1.277535 1.094378 1.252364 13 1 0 2.123299 1.273761 -0.342376 14 1 0 1.277535 1.094378 1.252364 15 1 0 1.277535 -1.094378 1.252364 16 1 0 2.123299 -1.273761 -0.342376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366201 3.7574590 2.3804329 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 228.8169267964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602762841 A.U. after 8 cycles Convg = 0.3525D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001155454 0.000059388 0.001689958 2 6 0.000221879 0.000144946 -0.000656234 3 6 -0.001220159 -0.000648349 0.001511759 4 6 -0.001585500 -0.000531984 0.001182261 5 6 0.000656522 0.000006508 -0.000264234 6 6 -0.001520795 0.000175753 0.001360460 7 1 -0.000507337 -0.000125576 0.000131750 8 1 0.000146406 -0.000060726 0.000188018 9 1 -0.000203824 0.000050826 -0.000127851 10 1 0.001520236 -0.000203430 -0.001585346 11 1 -0.000143324 -0.000241518 0.000460050 12 1 0.001358113 -0.000151792 -0.001731564 13 1 -0.000483659 0.000133413 0.000196960 14 1 0.001437209 0.000713353 -0.001513731 15 1 0.001599332 0.000661716 -0.001367514 16 1 -0.000119646 0.000017471 0.000525260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731564 RMS 0.000895897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002119585 RMS 0.000482233 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 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00583 0.01399 0.01536 0.01980 0.02138 Eigenvalues --- 0.04009 0.04074 0.05261 0.05325 0.05364 Eigenvalues --- 0.06280 0.06416 0.06600 0.06735 0.06841 Eigenvalues --- 0.07826 0.07861 0.08188 0.08284 0.08685 Eigenvalues --- 0.09669 0.09819 0.10233 0.14963 0.14986 Eigenvalues --- 0.15911 0.19262 0.24065 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34493 Eigenvalues --- 0.34598 0.36274 0.38586 0.38763 0.40612 Eigenvalues --- 0.42213 0.479961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D36 1 0.21824 0.21824 0.21517 0.21517 0.21517 D19 D37 D16 D38 D12 1 0.21517 0.21209 0.21209 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 -0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01399 3 R3 0.00301 0.00000 -0.00021 0.01536 4 R4 -0.05317 0.00300 0.00000 0.01980 5 R5 0.00000 0.00000 -0.00011 0.02138 6 R6 0.58299 0.00000 0.00000 0.04009 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00000 0.05261 9 R9 -0.05317 -0.00300 -0.00077 0.05325 10 R10 -0.00301 0.00000 0.00000 0.05364 11 R11 -0.00410 0.00000 0.00000 0.06280 12 R12 0.05317 0.00300 0.00000 0.06416 13 R13 0.00000 0.00000 0.00000 0.06600 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00410 0.00000 0.00092 0.06841 16 R16 -0.58299 0.00000 0.00056 0.07826 17 A1 -0.04431 0.01086 0.00000 0.07861 18 A2 -0.01433 -0.00938 0.00000 0.08188 19 A3 -0.02084 0.00119 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08685 21 A5 -0.00681 -0.00440 -0.00005 0.09669 22 A6 0.00681 0.00440 0.00000 0.09819 23 A7 -0.10996 0.00879 -0.00004 0.10233 24 A8 0.04431 -0.01086 0.00000 0.14963 25 A9 0.01433 0.00938 0.00000 0.14986 26 A10 -0.04311 0.01013 0.00000 0.15911 27 A11 -0.00065 -0.01354 0.00000 0.19262 28 A12 0.02084 -0.00119 -0.00056 0.24065 29 A13 -0.10996 -0.00879 0.00000 0.34436 30 A14 -0.00065 0.01354 0.00000 0.34436 31 A15 -0.04311 -0.01013 0.00000 0.34436 32 A16 0.01433 -0.00938 0.00000 0.34441 33 A17 0.04431 0.01086 0.00000 0.34441 34 A18 0.02084 0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00027 0.34493 36 A20 0.00681 -0.00440 0.00000 0.34598 37 A21 -0.00681 0.00440 0.00058 0.36274 38 A22 -0.01433 0.00938 0.00000 0.38586 39 A23 -0.04431 -0.01086 -0.00368 0.38763 40 A24 -0.02084 -0.00119 0.00000 0.40612 41 A25 0.10996 -0.00879 0.00000 0.42213 42 A26 0.04311 -0.01013 0.00210 0.47996 43 A27 0.00065 0.01354 0.000001000.00000 44 A28 0.10996 0.00879 0.000001000.00000 45 A29 0.00065 -0.01354 0.000001000.00000 46 A30 0.04311 0.01013 0.000001000.00000 47 D1 -0.16515 -0.08357 0.000001000.00000 48 D2 -0.16378 -0.08268 0.000001000.00000 49 D3 0.00567 -0.08939 0.000001000.00000 50 D4 0.00705 -0.08851 0.000001000.00000 51 D5 -0.05543 -0.09718 0.000001000.00000 52 D6 -0.16515 -0.08357 0.000001000.00000 53 D7 0.00567 -0.08939 0.000001000.00000 54 D8 -0.05405 -0.09629 0.000001000.00000 55 D9 -0.16378 -0.08268 0.000001000.00000 56 D10 0.00705 -0.08851 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 0.00322 0.21094 0.000001000.00000 59 D13 -0.01290 0.20787 0.000001000.00000 60 D14 0.01290 0.20787 0.000001000.00000 61 D15 0.01612 0.21517 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 -0.00322 0.21094 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 -0.01612 0.21517 0.000001000.00000 66 D20 0.05543 -0.09718 0.000001000.00000 67 D21 0.05405 -0.09629 0.000001000.00000 68 D22 -0.00567 -0.08939 0.000001000.00000 69 D23 -0.00705 -0.08851 0.000001000.00000 70 D24 0.16515 -0.08357 0.000001000.00000 71 D25 0.16378 -0.08268 0.000001000.00000 72 D26 -0.00567 -0.08939 0.000001000.00000 73 D27 0.16515 -0.08357 0.000001000.00000 74 D28 -0.00705 -0.08851 0.000001000.00000 75 D29 0.16378 -0.08268 0.000001000.00000 76 D30 -0.05543 -0.09718 0.000001000.00000 77 D31 -0.05405 -0.09629 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 0.00322 0.21094 0.000001000.00000 80 D34 -0.01290 0.20787 0.000001000.00000 81 D35 0.01290 0.20787 0.000001000.00000 82 D36 0.01612 0.21517 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 -0.00322 0.21094 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 -0.01612 0.21517 0.000001000.00000 87 D41 0.05543 -0.09718 0.000001000.00000 88 D42 0.05405 -0.09629 0.000001000.00000 RFO step: Lambda0=5.828438943D-03 Lambda=-7.73821774D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230542 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 ClnCor: largest displacement from symmetrization is 4.34D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00032 0.00000 0.00047 0.00045 2.61049 R2 2.02928 -0.00006 0.00000 0.00008 0.00008 2.02936 R3 2.03526 -0.00212 0.00000 -0.00518 -0.00499 2.03027 R4 2.61005 0.00032 0.00000 0.00047 0.00045 2.61049 R5 2.03436 -0.00008 0.00000 -0.00011 -0.00011 2.03425 R6 4.04419 0.00014 0.00000 -0.00152 -0.00150 4.04269 R7 2.02928 -0.00006 0.00000 0.00008 0.00008 2.02936 R8 2.03526 -0.00212 0.00000 -0.00518 -0.00499 2.03027 R9 2.61005 0.00032 0.00000 0.00047 0.00045 2.61049 R10 2.03526 -0.00212 0.00000 -0.00518 -0.00499 2.03027 R11 2.02928 -0.00006 0.00000 0.00008 0.00008 2.02936 R12 2.61005 0.00032 0.00000 0.00047 0.00045 2.61049 R13 2.03436 -0.00008 0.00000 -0.00011 -0.00011 2.03425 R14 2.03526 -0.00212 0.00000 -0.00518 -0.00499 2.03027 R15 2.02928 -0.00006 0.00000 0.00008 0.00008 2.02936 R16 4.04419 0.00014 0.00000 -0.00152 -0.00150 4.04269 A1 2.08782 0.00004 0.00000 0.00018 0.00018 2.08800 A2 2.07115 0.00023 0.00000 0.00308 0.00297 2.07412 A3 2.00714 -0.00035 0.00000 -0.00563 -0.00547 2.00167 A4 2.12424 0.00007 0.00000 -0.00143 -0.00136 2.12288 A5 2.05018 -0.00003 0.00000 0.00028 0.00024 2.05042 A6 2.05018 -0.00003 0.00000 0.00027 0.00024 2.05042 A7 1.80484 -0.00007 0.00000 0.00018 0.00018 1.80501 A8 2.08782 0.00004 0.00000 0.00020 0.00018 2.08800 A9 2.07115 0.00023 0.00000 0.00307 0.00297 2.07412 A10 1.76166 0.00010 0.00000 0.00236 0.00233 1.76399 A11 1.59339 0.00013 0.00000 0.00194 0.00187 1.59526 A12 2.00714 -0.00035 0.00000 -0.00563 -0.00547 2.00167 A13 1.80484 -0.00007 0.00000 0.00019 0.00018 1.80501 A14 1.59339 0.00013 0.00000 0.00192 0.00187 1.59526 A15 1.76166 0.00010 0.00000 0.00237 0.00233 1.76399 A16 2.07115 0.00023 0.00000 0.00308 0.00297 2.07412 A17 2.08782 0.00004 0.00000 0.00018 0.00018 2.08800 A18 2.00714 -0.00035 0.00000 -0.00563 -0.00547 2.00167 A19 2.12424 0.00007 0.00000 -0.00143 -0.00136 2.12288 A20 2.05018 -0.00003 0.00000 0.00028 0.00024 2.05042 A21 2.05018 -0.00003 0.00000 0.00027 0.00024 2.05042 A22 2.07115 0.00023 0.00000 0.00307 0.00297 2.07412 A23 2.08782 0.00004 0.00000 0.00020 0.00018 2.08800 A24 2.00714 -0.00035 0.00000 -0.00563 -0.00547 2.00167 A25 1.80484 -0.00007 0.00000 0.00019 0.00018 1.80501 A26 1.76166 0.00010 0.00000 0.00237 0.00233 1.76399 A27 1.59339 0.00013 0.00000 0.00192 0.00187 1.59526 A28 1.80484 -0.00007 0.00000 0.00018 0.00018 1.80501 A29 1.59339 0.00013 0.00000 0.00194 0.00187 1.59526 A30 1.76166 0.00010 0.00000 0.00236 0.00233 1.76399 D1 -3.06799 -0.00020 0.00000 -0.00353 -0.00350 -3.07149 D2 -0.29668 -0.00019 0.00000 -0.00614 -0.00613 -0.30282 D3 0.59925 0.00008 0.00000 0.00304 0.00292 0.60217 D4 -2.91263 0.00009 0.00000 0.00043 0.00029 -2.91234 D5 1.12902 0.00011 0.00000 0.00047 0.00038 1.12940 D6 3.06799 0.00020 0.00000 0.00362 0.00350 3.07149 D7 -0.59925 -0.00008 0.00000 -0.00294 -0.00292 -0.60217 D8 -1.64228 0.00010 0.00000 0.00308 0.00302 -1.63927 D9 0.29668 0.00019 0.00000 0.00623 0.00613 0.30282 D10 2.91263 -0.00009 0.00000 -0.00033 -0.00029 2.91234 D11 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D12 -2.09289 -0.00026 0.00000 -0.00390 -0.00366 -2.09655 D13 2.16955 0.00006 0.00000 0.00116 0.00125 2.17080 D14 -2.16955 -0.00006 0.00000 -0.00139 -0.00125 -2.17080 D15 2.02075 -0.00032 0.00000 -0.00518 -0.00491 2.01584 D16 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D17 2.09289 0.00026 0.00000 0.00367 0.00366 2.09655 D18 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D19 -2.02075 0.00032 0.00000 0.00495 0.00491 -2.01584 D20 -1.12902 -0.00011 0.00000 -0.00036 -0.00038 -1.12940 D21 1.64228 -0.00010 0.00000 -0.00297 -0.00302 1.63927 D22 0.59925 0.00008 0.00000 0.00304 0.00292 0.60217 D23 -2.91263 0.00009 0.00000 0.00043 0.00029 -2.91234 D24 -3.06799 -0.00020 0.00000 -0.00353 -0.00350 -3.07149 D25 -0.29668 -0.00019 0.00000 -0.00614 -0.00613 -0.30282 D26 -0.59925 -0.00008 0.00000 -0.00294 -0.00292 -0.60217 D27 3.06799 0.00020 0.00000 0.00362 0.00350 3.07149 D28 2.91263 -0.00009 0.00000 -0.00033 -0.00029 2.91234 D29 0.29668 0.00019 0.00000 0.00623 0.00613 0.30282 D30 -1.12902 -0.00011 0.00000 -0.00036 -0.00038 -1.12940 D31 1.64228 -0.00010 0.00000 -0.00297 -0.00302 1.63927 D32 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D33 2.09289 0.00026 0.00000 0.00367 0.00366 2.09655 D34 -2.16955 -0.00006 0.00000 -0.00139 -0.00125 -2.17080 D35 2.16955 0.00006 0.00000 0.00116 0.00125 2.17080 D36 -2.02075 0.00032 0.00000 0.00495 0.00491 -2.01584 D37 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 D38 -2.09289 -0.00026 0.00000 -0.00390 -0.00366 -2.09655 D39 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D40 2.02075 -0.00032 0.00000 -0.00518 -0.00491 2.01584 D41 1.12902 0.00011 0.00000 0.00047 0.00038 1.12940 D42 -1.64228 0.00010 0.00000 0.00308 0.00302 -1.63927 Item Value Threshold Converged? Maximum Force 0.002120 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.006466 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-3.867681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895583 -2.221655 -1.447275 2 6 0 -0.614637 -0.912856 -1.788475 3 6 0 -0.682566 0.108307 -0.860620 4 6 0 0.863412 -0.384103 0.533683 5 6 0 1.394712 -1.552854 0.023738 6 6 0 0.650395 -2.714065 -0.052972 7 1 0 -0.770257 -2.999296 -2.177213 8 1 0 -0.016158 -0.746219 -2.667601 9 1 0 2.251667 -1.468544 -0.622271 10 1 0 -0.071714 -2.918469 0.715828 11 1 0 1.073719 -3.586621 -0.514148 12 1 0 -1.655678 -2.413960 -0.712735 13 1 0 -0.395166 1.103406 -1.144205 14 1 0 -1.429550 0.059410 -0.089972 15 1 0 0.154415 -0.445099 1.338591 16 1 0 1.448810 0.516081 0.518860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381413 0.000000 3 C 2.412108 1.381413 0.000000 4 C 3.224106 2.802968 2.139298 0.000000 5 C 2.802968 2.780503 2.802968 1.381413 0.000000 6 C 2.139298 2.802968 3.224106 2.412108 1.381413 7 H 1.073891 2.128043 3.376137 4.105736 3.409322 8 H 2.107011 1.076479 2.107011 3.339610 3.143966 9 H 3.339610 3.143966 3.339610 2.107011 1.076479 10 H 2.417297 3.254040 3.466943 2.707517 2.119976 11 H 2.571383 3.409322 4.105736 3.376137 2.128043 12 H 1.074372 2.119976 2.707517 3.466943 3.254040 13 H 3.376137 2.128043 1.073891 2.571383 3.409322 14 H 2.707517 2.119976 1.074372 2.417297 3.254040 15 H 3.466943 3.254040 2.417297 1.074372 2.119976 16 H 4.105736 3.409322 2.571383 1.073891 2.128043 6 7 8 9 10 6 C 0.000000 7 H 2.571383 0.000000 8 H 3.339610 2.426005 0.000000 9 H 2.107011 3.727341 3.138178 0.000000 10 H 1.074372 2.977277 4.021112 3.048096 0.000000 11 H 1.073891 2.551663 3.727341 2.426005 1.808670 12 H 2.417297 1.808670 3.048096 4.021112 2.191863 13 H 4.105736 4.247348 2.426005 3.727341 4.442952 14 H 3.466943 3.761240 3.048096 4.021112 3.370577 15 H 2.707517 4.442952 4.021112 3.048096 2.560572 16 H 3.376137 4.954892 3.727341 2.426005 3.761240 11 12 13 14 15 11 H 0.000000 12 H 2.977277 0.000000 13 H 4.954892 3.761240 0.000000 14 H 4.442952 2.560572 1.808670 0.000000 15 H 3.761240 3.370577 2.977277 2.191863 0.000000 16 H 4.247348 4.442952 2.551663 2.977277 1.808670 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 -1.206054 1.069649 0.178355 2 6 0 0.000000 1.390252 -0.414056 3 6 0 1.206054 1.069649 0.178355 4 6 0 1.206054 -1.069649 0.178355 5 6 0 0.000000 -1.390252 -0.414056 6 6 0 -1.206054 -1.069649 0.178355 7 1 0 -2.123674 1.275832 -0.340011 8 1 0 0.000000 1.569089 -1.475576 9 1 0 0.000000 -1.569089 -1.475576 10 1 0 -1.280286 -1.095931 1.249837 11 1 0 -2.123674 -1.275832 -0.340011 12 1 0 -1.280286 1.095931 1.249837 13 1 0 2.123674 1.275832 -0.340011 14 1 0 1.280286 1.095931 1.249837 15 1 0 1.280286 -1.095931 1.249837 16 1 0 2.123674 -1.275832 -0.340011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5367788 3.7585650 2.3807093 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 228.8461740952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602801769 A.U. after 8 cycles Convg = 0.4796D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092144 -0.000102587 -0.000022550 2 6 0.000041184 -0.000004809 0.000004144 3 6 -0.000072236 0.000115166 0.000032277 4 6 0.000011119 0.000088617 0.000107455 5 6 -0.000007335 0.000010645 -0.000039615 6 6 -0.000008789 -0.000129136 0.000052627 7 1 -0.000028354 -0.000039470 -0.000024905 8 1 0.000011939 -0.000031501 0.000120775 9 1 -0.000124780 0.000012045 -0.000002530 10 1 0.000043530 0.000011828 -0.000087523 11 1 0.000011590 -0.000052193 0.000011121 12 1 0.000084445 -0.000001204 -0.000050622 13 1 -0.000020108 0.000050724 -0.000002195 14 1 0.000085508 0.000010421 -0.000047695 15 1 0.000044593 0.000023452 -0.000084596 16 1 0.000019836 0.000038001 0.000033831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129136 RMS 0.000058402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209383 RMS 0.000056097 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00583 0.01399 0.01635 0.01685 0.01982 Eigenvalues --- 0.04004 0.04077 0.05224 0.05261 0.05354 Eigenvalues --- 0.06272 0.06421 0.06599 0.06741 0.06942 Eigenvalues --- 0.07840 0.07850 0.08184 0.08282 0.08682 Eigenvalues --- 0.09413 0.09828 0.10374 0.14948 0.14971 Eigenvalues --- 0.15915 0.19252 0.23898 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34509 Eigenvalues --- 0.34598 0.36267 0.38579 0.38737 0.40604 Eigenvalues --- 0.42211 0.482621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D18 D39 D15 D40 D19 1 0.21822 0.21822 0.21512 0.21512 0.21512 D36 D16 D37 D12 D38 1 0.21512 0.21202 0.21202 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01399 3 R3 0.00301 0.00000 0.00008 0.01635 4 R4 -0.05318 0.00300 -0.00006 0.01685 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58293 0.00000 0.00000 0.04004 7 R7 -0.00410 0.00000 0.00000 0.04077 8 R8 -0.00301 0.00000 -0.00006 0.05224 9 R9 -0.05318 -0.00300 0.00000 0.05261 10 R10 -0.00301 0.00000 0.00000 0.05354 11 R11 -0.00410 0.00000 0.00000 0.06272 12 R12 0.05318 0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06599 14 R14 0.00301 0.00000 0.00000 0.06741 15 R15 0.00410 0.00000 0.00002 0.06942 16 R16 -0.58293 0.00000 0.00005 0.07840 17 A1 -0.04461 0.01085 0.00000 0.07850 18 A2 -0.01462 -0.00936 0.00000 0.08184 19 A3 -0.02095 0.00119 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00678 -0.00444 0.00004 0.09413 22 A6 0.00678 0.00444 0.00000 0.09828 23 A7 -0.10993 0.00877 -0.00004 0.10374 24 A8 0.04461 -0.01085 0.00000 0.14948 25 A9 0.01462 0.00936 0.00000 0.14971 26 A10 -0.04303 0.01011 0.00000 0.15915 27 A11 -0.00043 -0.01356 0.00000 0.19252 28 A12 0.02095 -0.00119 0.00030 0.23898 29 A13 -0.10993 -0.00877 0.00000 0.34436 30 A14 -0.00043 0.01356 0.00000 0.34436 31 A15 -0.04303 -0.01011 0.00000 0.34436 32 A16 0.01462 -0.00936 0.00000 0.34441 33 A17 0.04461 0.01085 0.00000 0.34441 34 A18 0.02095 0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00007 0.34509 36 A20 0.00678 -0.00444 0.00000 0.34598 37 A21 -0.00678 0.00444 -0.00018 0.36267 38 A22 -0.01462 0.00936 0.00000 0.38579 39 A23 -0.04461 -0.01085 -0.00014 0.38737 40 A24 -0.02095 -0.00119 0.00000 0.40604 41 A25 0.10993 -0.00877 0.00000 0.42211 42 A26 0.04303 -0.01011 0.00033 0.48262 43 A27 0.00043 0.01356 0.000001000.00000 44 A28 0.10993 0.00877 0.000001000.00000 45 A29 0.00043 -0.01356 0.000001000.00000 46 A30 0.04303 0.01011 0.000001000.00000 47 D1 -0.16513 -0.08363 0.000001000.00000 48 D2 -0.16375 -0.08273 0.000001000.00000 49 D3 0.00574 -0.08943 0.000001000.00000 50 D4 0.00712 -0.08853 0.000001000.00000 51 D5 -0.05551 -0.09721 0.000001000.00000 52 D6 -0.16513 -0.08363 0.000001000.00000 53 D7 0.00574 -0.08943 0.000001000.00000 54 D8 -0.05413 -0.09631 0.000001000.00000 55 D9 -0.16375 -0.08273 0.000001000.00000 56 D10 0.00712 -0.08853 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 0.00323 0.21094 0.000001000.00000 59 D13 -0.01299 0.20784 0.000001000.00000 60 D14 0.01299 0.20784 0.000001000.00000 61 D15 0.01621 0.21512 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 -0.00323 0.21094 0.000001000.00000 64 D18 0.00000 0.21822 0.000001000.00000 65 D19 -0.01621 0.21512 0.000001000.00000 66 D20 0.05551 -0.09721 0.000001000.00000 67 D21 0.05413 -0.09631 0.000001000.00000 68 D22 -0.00574 -0.08943 0.000001000.00000 69 D23 -0.00712 -0.08853 0.000001000.00000 70 D24 0.16513 -0.08363 0.000001000.00000 71 D25 0.16375 -0.08273 0.000001000.00000 72 D26 -0.00574 -0.08943 0.000001000.00000 73 D27 0.16513 -0.08363 0.000001000.00000 74 D28 -0.00712 -0.08853 0.000001000.00000 75 D29 0.16375 -0.08273 0.000001000.00000 76 D30 -0.05551 -0.09721 0.000001000.00000 77 D31 -0.05413 -0.09631 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 0.00323 0.21094 0.000001000.00000 80 D34 -0.01299 0.20784 0.000001000.00000 81 D35 0.01299 0.20784 0.000001000.00000 82 D36 0.01621 0.21512 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 -0.00323 0.21094 0.000001000.00000 85 D39 0.00000 0.21822 0.000001000.00000 86 D40 -0.01621 0.21512 0.000001000.00000 87 D41 0.05551 -0.09721 0.000001000.00000 88 D42 0.05413 -0.09631 0.000001000.00000 RFO step: Lambda0=5.830538296D-03 Lambda=-1.53054254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072550 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 6.21D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00012 0.00000 0.00014 0.00018 2.61067 R2 2.02936 0.00004 0.00000 0.00012 0.00012 2.02948 R3 2.03027 -0.00009 0.00000 -0.00019 -0.00046 2.02981 R4 2.61049 0.00012 0.00000 0.00015 0.00018 2.61067 R5 2.03425 -0.00010 0.00000 -0.00022 -0.00022 2.03403 R6 4.04269 -0.00001 0.00000 0.00138 0.00135 4.04403 R7 2.02936 0.00004 0.00000 0.00012 0.00012 2.02948 R8 2.03027 -0.00009 0.00000 -0.00019 -0.00046 2.02981 R9 2.61049 0.00012 0.00000 0.00014 0.00018 2.61067 R10 2.03027 -0.00009 0.00000 -0.00019 -0.00046 2.02981 R11 2.02936 0.00004 0.00000 0.00012 0.00012 2.02948 R12 2.61049 0.00012 0.00000 0.00015 0.00018 2.61067 R13 2.03425 -0.00010 0.00000 -0.00022 -0.00022 2.03403 R14 2.03027 -0.00009 0.00000 -0.00019 -0.00046 2.02981 R15 2.02936 0.00004 0.00000 0.00012 0.00012 2.02948 R16 4.04269 -0.00001 0.00000 0.00138 0.00135 4.04403 A1 2.08800 0.00002 0.00000 0.00022 0.00023 2.08823 A2 2.07412 0.00001 0.00000 0.00029 0.00045 2.07457 A3 2.00167 -0.00002 0.00000 -0.00012 -0.00036 2.00131 A4 2.12288 0.00021 0.00000 0.00092 0.00082 2.12370 A5 2.05042 -0.00010 0.00000 -0.00050 -0.00045 2.04997 A6 2.05042 -0.00010 0.00000 -0.00050 -0.00045 2.04997 A7 1.80501 -0.00006 0.00000 -0.00061 -0.00061 1.80440 A8 2.08800 0.00002 0.00000 0.00020 0.00023 2.08823 A9 2.07412 0.00001 0.00000 0.00031 0.00045 2.07457 A10 1.76399 0.00002 0.00000 0.00015 0.00018 1.76417 A11 1.59526 0.00001 0.00000 -0.00029 -0.00021 1.59506 A12 2.00167 -0.00002 0.00000 -0.00012 -0.00036 2.00131 A13 1.80501 -0.00006 0.00000 -0.00062 -0.00061 1.80440 A14 1.59526 0.00001 0.00000 -0.00027 -0.00021 1.59506 A15 1.76399 0.00002 0.00000 0.00013 0.00018 1.76417 A16 2.07412 0.00001 0.00000 0.00029 0.00045 2.07457 A17 2.08800 0.00002 0.00000 0.00022 0.00023 2.08823 A18 2.00167 -0.00002 0.00000 -0.00012 -0.00036 2.00131 A19 2.12288 0.00021 0.00000 0.00092 0.00082 2.12370 A20 2.05042 -0.00010 0.00000 -0.00050 -0.00045 2.04997 A21 2.05042 -0.00010 0.00000 -0.00050 -0.00045 2.04997 A22 2.07412 0.00001 0.00000 0.00031 0.00045 2.07457 A23 2.08800 0.00002 0.00000 0.00020 0.00023 2.08823 A24 2.00167 -0.00002 0.00000 -0.00012 -0.00036 2.00131 A25 1.80501 -0.00006 0.00000 -0.00062 -0.00061 1.80440 A26 1.76399 0.00002 0.00000 0.00013 0.00018 1.76417 A27 1.59526 0.00001 0.00000 -0.00027 -0.00021 1.59506 A28 1.80501 -0.00006 0.00000 -0.00061 -0.00061 1.80440 A29 1.59526 0.00001 0.00000 -0.00029 -0.00021 1.59506 A30 1.76399 0.00002 0.00000 0.00015 0.00018 1.76417 D1 -3.07149 -0.00001 0.00000 -0.00069 -0.00073 -3.07222 D2 -0.30282 -0.00001 0.00000 -0.00105 -0.00106 -0.30388 D3 0.60217 -0.00003 0.00000 -0.00146 -0.00129 0.60088 D4 -2.91234 -0.00003 0.00000 -0.00182 -0.00162 -2.91397 D5 1.12940 0.00001 0.00000 0.00071 0.00083 1.13023 D6 3.07149 0.00001 0.00000 0.00056 0.00073 3.07222 D7 -0.60217 0.00003 0.00000 0.00132 0.00129 -0.60088 D8 -1.63927 0.00002 0.00000 0.00108 0.00116 -1.63810 D9 0.30282 0.00001 0.00000 0.00093 0.00106 0.30388 D10 2.91234 0.00003 0.00000 0.00169 0.00162 2.91397 D11 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D12 -2.09655 -0.00001 0.00000 0.00003 -0.00031 -2.09686 D13 2.17080 0.00000 0.00000 0.00020 0.00008 2.17088 D14 -2.17080 0.00000 0.00000 0.00011 -0.00008 -2.17088 D15 2.01584 -0.00001 0.00000 -0.00001 -0.00039 2.01545 D16 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D17 2.09655 0.00001 0.00000 0.00029 0.00031 2.09686 D18 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D19 -2.01584 0.00001 0.00000 0.00034 0.00039 -2.01545 D20 -1.12940 -0.00001 0.00000 -0.00086 -0.00083 -1.13023 D21 1.63927 -0.00002 0.00000 -0.00122 -0.00116 1.63810 D22 0.60217 -0.00003 0.00000 -0.00146 -0.00129 0.60088 D23 -2.91234 -0.00003 0.00000 -0.00182 -0.00162 -2.91397 D24 -3.07149 -0.00001 0.00000 -0.00069 -0.00073 -3.07222 D25 -0.30282 -0.00001 0.00000 -0.00105 -0.00106 -0.30388 D26 -0.60217 0.00003 0.00000 0.00132 0.00129 -0.60088 D27 3.07149 0.00001 0.00000 0.00056 0.00073 3.07222 D28 2.91234 0.00003 0.00000 0.00169 0.00162 2.91397 D29 0.30282 0.00001 0.00000 0.00093 0.00106 0.30388 D30 -1.12940 -0.00001 0.00000 -0.00086 -0.00083 -1.13023 D31 1.63927 -0.00002 0.00000 -0.00122 -0.00116 1.63810 D32 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D33 2.09655 0.00001 0.00000 0.00029 0.00031 2.09686 D34 -2.17080 0.00000 0.00000 0.00011 -0.00008 -2.17088 D35 2.17080 0.00000 0.00000 0.00020 0.00008 2.17088 D36 -2.01584 0.00001 0.00000 0.00034 0.00039 -2.01545 D37 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D38 -2.09655 -0.00001 0.00000 0.00003 -0.00031 -2.09686 D39 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D40 2.01584 -0.00001 0.00000 -0.00001 -0.00039 2.01545 D41 1.12940 0.00001 0.00000 0.00071 0.00083 1.13023 D42 -1.63927 0.00002 0.00000 0.00108 0.00116 -1.63810 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002712 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-6.776200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895958 -2.221933 -1.447504 2 6 0 -0.614452 -0.912983 -1.788038 3 6 0 -0.682877 0.108719 -0.860675 4 6 0 0.863615 -0.383855 0.534092 5 6 0 1.394250 -1.552775 0.023592 6 6 0 0.650535 -2.714506 -0.052737 7 1 0 -0.770713 -2.999493 -2.177633 8 1 0 -0.014825 -0.746669 -2.666299 9 1 0 2.250232 -1.468112 -0.623465 10 1 0 -0.071597 -2.919305 0.715599 11 1 0 1.074070 -3.587074 -0.513841 12 1 0 -1.655746 -2.414738 -0.713131 13 1 0 -0.395563 1.103852 -1.144463 14 1 0 -1.429467 0.060281 -0.089953 15 1 0 0.154683 -0.444287 1.338777 16 1 0 1.449219 0.516270 0.519329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412822 1.381506 0.000000 4 C 3.225112 2.803025 2.140010 0.000000 5 C 2.803025 2.779608 2.803025 1.381506 0.000000 6 C 2.140010 2.803025 3.225112 2.412822 1.381506 7 H 1.073953 2.128315 3.376843 4.106829 3.409611 8 H 2.106718 1.076362 2.106718 3.338532 3.141785 9 H 3.338532 3.141785 3.338532 2.106718 1.076362 10 H 2.417626 3.253955 3.468030 2.708519 2.120139 11 H 2.572226 3.409611 4.106829 3.376843 2.128315 12 H 1.074131 2.120139 2.708519 3.468030 3.253955 13 H 3.376843 2.128315 1.073953 2.572226 3.409611 14 H 2.708519 2.120139 1.074131 2.417626 3.253955 15 H 3.468030 3.253955 2.417626 1.074131 2.120139 16 H 4.106829 3.409611 2.572226 1.073953 2.128315 6 7 8 9 10 6 C 0.000000 7 H 2.572226 0.000000 8 H 3.338532 2.425979 0.000000 9 H 2.106718 3.726482 3.134348 0.000000 10 H 1.074131 2.977580 4.020051 3.047941 0.000000 11 H 1.073953 2.552778 3.726482 2.425979 1.808311 12 H 2.417626 1.808311 3.047941 4.020051 2.192120 13 H 4.106829 4.248013 2.425979 3.726482 4.444162 14 H 3.468030 3.762257 3.047941 4.020051 3.372041 15 H 2.708519 4.444162 4.020051 3.047941 2.562278 16 H 3.376843 4.956035 3.726482 2.425979 3.762257 11 12 13 14 15 11 H 0.000000 12 H 2.977580 0.000000 13 H 4.956035 3.762257 0.000000 14 H 4.444162 2.562278 1.808311 0.000000 15 H 3.762257 3.372041 2.977580 2.192120 0.000000 16 H 4.248013 4.444162 2.552778 2.977580 1.808311 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 -1.206411 1.070005 0.178369 2 6 0 0.000000 1.389804 -0.413966 3 6 0 1.206411 1.070005 0.178369 4 6 0 1.206411 -1.070005 0.178369 5 6 0 0.000000 -1.389804 -0.413966 6 6 0 -1.206411 -1.070005 0.178369 7 1 0 -2.124006 1.276389 -0.340089 8 1 0 0.000000 1.567174 -1.475613 9 1 0 0.000000 -1.567174 -1.475613 10 1 0 -1.281139 -1.096060 1.249580 11 1 0 -2.124006 -1.276389 -0.340089 12 1 0 -1.281139 1.096060 1.249580 13 1 0 2.124006 1.276389 -0.340089 14 1 0 1.281139 1.096060 1.249580 15 1 0 1.281139 -1.096060 1.249580 16 1 0 2.124006 -1.276389 -0.340089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346560 3.7586273 2.3800667 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 228.8273241562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802373 A.U. after 7 cycles Convg = 0.7520D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069703 0.000023867 -0.000080990 2 6 -0.000061904 -0.000011161 0.000066805 3 6 0.000068023 0.000005491 -0.000085617 4 6 0.000079452 0.000001851 -0.000075309 5 6 -0.000063890 -0.000010529 0.000065014 6 6 0.000081132 0.000020226 -0.000070682 7 1 0.000027308 0.000023859 -0.000008655 8 1 0.000002462 -0.000000889 0.000002637 9 1 -0.000002890 0.000000815 -0.000002190 10 1 -0.000056369 0.000017995 0.000075168 11 1 0.000014876 0.000027818 -0.000019867 12 1 -0.000062315 0.000019888 0.000069806 13 1 0.000023183 -0.000021256 -0.000020015 14 1 -0.000067735 -0.000039393 0.000054879 15 1 -0.000061789 -0.000041287 0.000060242 16 1 0.000010752 -0.000017297 -0.000031227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085617 RMS 0.000047210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088234 RMS 0.000026632 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00583 0.01400 0.01442 0.01698 0.01982 Eigenvalues --- 0.04006 0.04073 0.05260 0.05355 0.05472 Eigenvalues --- 0.06273 0.06421 0.06595 0.06740 0.06937 Eigenvalues --- 0.07849 0.07895 0.08182 0.08280 0.08682 Eigenvalues --- 0.09402 0.09824 0.10357 0.14948 0.14971 Eigenvalues --- 0.15906 0.19252 0.23920 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34529 Eigenvalues --- 0.34598 0.36325 0.38315 0.38576 0.40604 Eigenvalues --- 0.42214 0.489001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D18 D40 D15 D36 1 0.21823 0.21823 0.21512 0.21512 0.21512 D19 D37 D16 D38 D12 1 0.21512 0.21202 0.21202 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 -0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00001 0.01442 4 R4 -0.05318 0.00300 0.00000 0.01698 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58295 0.00000 0.00000 0.04006 7 R7 -0.00410 0.00000 0.00000 0.04073 8 R8 -0.00301 0.00000 0.00000 0.05260 9 R9 -0.05318 -0.00300 0.00000 0.05355 10 R10 -0.00301 0.00000 0.00005 0.05472 11 R11 -0.00410 0.00000 0.00000 0.06273 12 R12 0.05318 0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 0.00000 0.06740 15 R15 0.00410 0.00000 -0.00004 0.06937 16 R16 -0.58295 0.00000 0.00000 0.07849 17 A1 -0.04457 0.01086 -0.00004 0.07895 18 A2 -0.01457 -0.00938 0.00000 0.08182 19 A3 -0.02091 0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00677 -0.00444 0.00004 0.09402 22 A6 0.00677 0.00444 0.00000 0.09824 23 A7 -0.10992 0.00877 0.00001 0.10357 24 A8 0.04457 -0.01086 0.00000 0.14948 25 A9 0.01457 0.00938 0.00000 0.14971 26 A10 -0.04304 0.01011 0.00000 0.15906 27 A11 -0.00038 -0.01357 0.00000 0.19252 28 A12 0.02091 -0.00119 0.00004 0.23920 29 A13 -0.10992 -0.00877 0.00000 0.34436 30 A14 -0.00038 0.01357 0.00000 0.34436 31 A15 -0.04304 -0.01011 0.00000 0.34436 32 A16 0.01457 -0.00938 0.00000 0.34441 33 A17 0.04457 0.01086 0.00000 0.34441 34 A18 0.02091 0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 -0.00002 0.34529 36 A20 0.00677 -0.00444 0.00000 0.34598 37 A21 -0.00677 0.00444 -0.00002 0.36325 38 A22 -0.01457 0.00938 0.00010 0.38315 39 A23 -0.04457 -0.01086 0.00000 0.38576 40 A24 -0.02091 -0.00119 0.00000 0.40604 41 A25 0.10992 -0.00877 0.00000 0.42214 42 A26 0.04304 -0.01011 -0.00020 0.48900 43 A27 0.00038 0.01357 0.000001000.00000 44 A28 0.10992 0.00877 0.000001000.00000 45 A29 0.00038 -0.01357 0.000001000.00000 46 A30 0.04304 0.01011 0.000001000.00000 47 D1 -0.16514 -0.08365 0.000001000.00000 48 D2 -0.16376 -0.08275 0.000001000.00000 49 D3 0.00577 -0.08944 0.000001000.00000 50 D4 0.00715 -0.08854 0.000001000.00000 51 D5 -0.05547 -0.09724 0.000001000.00000 52 D6 -0.16514 -0.08365 0.000001000.00000 53 D7 0.00577 -0.08944 0.000001000.00000 54 D8 -0.05410 -0.09633 0.000001000.00000 55 D9 -0.16376 -0.08275 0.000001000.00000 56 D10 0.00715 -0.08854 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 0.00321 0.21093 0.000001000.00000 59 D13 -0.01299 0.20783 0.000001000.00000 60 D14 0.01299 0.20783 0.000001000.00000 61 D15 0.01620 0.21512 0.000001000.00000 62 D16 0.00000 0.21202 0.000001000.00000 63 D17 -0.00321 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 -0.01620 0.21512 0.000001000.00000 66 D20 0.05547 -0.09724 0.000001000.00000 67 D21 0.05410 -0.09633 0.000001000.00000 68 D22 -0.00577 -0.08944 0.000001000.00000 69 D23 -0.00715 -0.08854 0.000001000.00000 70 D24 0.16514 -0.08365 0.000001000.00000 71 D25 0.16376 -0.08275 0.000001000.00000 72 D26 -0.00577 -0.08944 0.000001000.00000 73 D27 0.16514 -0.08365 0.000001000.00000 74 D28 -0.00715 -0.08854 0.000001000.00000 75 D29 0.16376 -0.08275 0.000001000.00000 76 D30 -0.05547 -0.09724 0.000001000.00000 77 D31 -0.05410 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 0.00321 0.21093 0.000001000.00000 80 D34 -0.01299 0.20783 0.000001000.00000 81 D35 0.01299 0.20783 0.000001000.00000 82 D36 0.01620 0.21512 0.000001000.00000 83 D37 0.00000 0.21202 0.000001000.00000 84 D38 -0.00321 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 -0.01620 0.21512 0.000001000.00000 87 D41 0.05547 -0.09724 0.000001000.00000 88 D42 0.05410 -0.09633 0.000001000.00000 RFO step: Lambda0=5.832271493D-03 Lambda=-2.37355055D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015868 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00008 0.00000 -0.00014 -0.00015 2.61052 R2 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R3 2.02981 0.00009 0.00000 0.00021 0.00029 2.03010 R4 2.61067 -0.00008 0.00000 -0.00014 -0.00015 2.61052 R5 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R6 4.04403 0.00000 0.00000 0.00003 0.00005 4.04408 R7 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R8 2.02981 0.00009 0.00000 0.00021 0.00029 2.03010 R9 2.61067 -0.00008 0.00000 -0.00014 -0.00015 2.61052 R10 2.02981 0.00009 0.00000 0.00021 0.00029 2.03010 R11 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R12 2.61067 -0.00008 0.00000 -0.00014 -0.00015 2.61052 R13 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.02981 0.00009 0.00000 0.00021 0.00029 2.03010 R15 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R16 4.04403 0.00000 0.00000 0.00003 0.00005 4.04408 A1 2.08823 -0.00001 0.00000 -0.00011 -0.00011 2.08811 A2 2.07457 -0.00001 0.00000 -0.00021 -0.00026 2.07431 A3 2.00131 0.00002 0.00000 0.00035 0.00042 2.00173 A4 2.12370 0.00000 0.00000 0.00005 0.00008 2.12377 A5 2.04997 0.00000 0.00000 -0.00005 -0.00007 2.04990 A6 2.04997 0.00000 0.00000 -0.00005 -0.00007 2.04990 A7 1.80440 0.00000 0.00000 0.00000 0.00000 1.80440 A8 2.08823 -0.00001 0.00000 -0.00011 -0.00011 2.08811 A9 2.07457 -0.00001 0.00000 -0.00022 -0.00026 2.07431 A10 1.76417 0.00000 0.00000 -0.00009 -0.00010 1.76408 A11 1.59506 0.00000 0.00000 0.00005 0.00003 1.59509 A12 2.00131 0.00002 0.00000 0.00035 0.00042 2.00173 A13 1.80440 0.00000 0.00000 0.00000 0.00000 1.80440 A14 1.59506 0.00000 0.00000 0.00005 0.00003 1.59509 A15 1.76417 0.00000 0.00000 -0.00008 -0.00010 1.76408 A16 2.07457 -0.00001 0.00000 -0.00021 -0.00026 2.07431 A17 2.08823 -0.00001 0.00000 -0.00011 -0.00011 2.08811 A18 2.00131 0.00002 0.00000 0.00035 0.00042 2.00173 A19 2.12370 0.00000 0.00000 0.00005 0.00008 2.12377 A20 2.04997 0.00000 0.00000 -0.00005 -0.00007 2.04990 A21 2.04997 0.00000 0.00000 -0.00005 -0.00007 2.04990 A22 2.07457 -0.00001 0.00000 -0.00022 -0.00026 2.07431 A23 2.08823 -0.00001 0.00000 -0.00011 -0.00011 2.08811 A24 2.00131 0.00002 0.00000 0.00035 0.00042 2.00173 A25 1.80440 0.00000 0.00000 0.00000 0.00000 1.80440 A26 1.76417 0.00000 0.00000 -0.00008 -0.00010 1.76408 A27 1.59506 0.00000 0.00000 0.00005 0.00003 1.59509 A28 1.80440 0.00000 0.00000 0.00000 0.00000 1.80440 A29 1.59506 0.00000 0.00000 0.00005 0.00003 1.59509 A30 1.76417 0.00000 0.00000 -0.00009 -0.00010 1.76408 D1 -3.07222 0.00001 0.00000 0.00020 0.00021 -3.07200 D2 -0.30388 0.00000 0.00000 0.00001 0.00002 -0.30386 D3 0.60088 0.00001 0.00000 0.00004 -0.00001 0.60087 D4 -2.91397 0.00000 0.00000 -0.00015 -0.00021 -2.91418 D5 1.13023 -0.00001 0.00000 -0.00001 -0.00004 1.13019 D6 3.07222 -0.00001 0.00000 -0.00017 -0.00021 3.07200 D7 -0.60088 -0.00001 0.00000 0.00000 0.00001 -0.60087 D8 -1.63810 0.00000 0.00000 0.00018 0.00016 -1.63795 D9 0.30388 0.00000 0.00000 0.00002 -0.00002 0.30386 D10 2.91397 0.00000 0.00000 0.00019 0.00021 2.91418 D11 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D12 -2.09686 0.00001 0.00000 0.00016 0.00026 -2.09660 D13 2.17088 -0.00001 0.00000 -0.00020 -0.00016 2.17072 D14 -2.17088 0.00001 0.00000 0.00011 0.00016 -2.17072 D15 2.01545 0.00002 0.00000 0.00032 0.00043 2.01587 D16 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D17 2.09686 -0.00001 0.00000 -0.00025 -0.00026 2.09660 D18 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D19 -2.01545 -0.00002 0.00000 -0.00041 -0.00043 -2.01587 D20 -1.13023 0.00001 0.00000 0.00005 0.00004 -1.13019 D21 1.63810 0.00000 0.00000 -0.00014 -0.00016 1.63795 D22 0.60088 0.00001 0.00000 0.00004 -0.00001 0.60087 D23 -2.91397 0.00000 0.00000 -0.00015 -0.00021 -2.91418 D24 -3.07222 0.00001 0.00000 0.00020 0.00021 -3.07200 D25 -0.30388 0.00000 0.00000 0.00001 0.00002 -0.30386 D26 -0.60088 -0.00001 0.00000 0.00000 0.00001 -0.60087 D27 3.07222 -0.00001 0.00000 -0.00017 -0.00021 3.07200 D28 2.91397 0.00000 0.00000 0.00019 0.00021 2.91418 D29 0.30388 0.00000 0.00000 0.00002 -0.00002 0.30386 D30 -1.13023 0.00001 0.00000 0.00005 0.00004 -1.13019 D31 1.63810 0.00000 0.00000 -0.00014 -0.00016 1.63795 D32 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D33 2.09686 -0.00001 0.00000 -0.00025 -0.00026 2.09660 D34 -2.17088 0.00001 0.00000 0.00011 0.00016 -2.17072 D35 2.17088 -0.00001 0.00000 -0.00020 -0.00016 2.17072 D36 -2.01545 -0.00002 0.00000 -0.00041 -0.00043 -2.01587 D37 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D38 -2.09686 0.00001 0.00000 0.00016 0.00026 -2.09660 D39 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D40 2.01545 0.00002 0.00000 0.00032 0.00043 2.01587 D41 1.13023 -0.00001 0.00000 -0.00001 -0.00004 1.13019 D42 -1.63810 0.00000 0.00000 0.00018 0.00016 -1.63795 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.113987D-07 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(1,7) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 1.5481 3.362 -DE/DX = 0.0 ! ! R7 R(3,13) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0741 1.098 1.0885 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.074 1.0997 1.0868 -DE/DX = 0.0 ! ! 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(6,10) 1.0741 1.0885 1.098 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.074 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.362 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6465 121.8701 112.9111 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8641 121.6516 113.0433 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6668 116.4778 106.6601 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6789 125.2868 125.2868 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4545 118.9815 115.7271 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4545 115.7271 118.9815 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3846 100.0 61.0381 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6465 112.9111 121.8701 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8641 113.0433 121.6516 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0796 111.4154 98.0318 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3899 112.915 111.9557 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6668 106.6601 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3846 100.0 61.0381 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3899 112.915 111.9557 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0796 111.4154 98.0318 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8641 113.0433 121.6516 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6465 112.9111 121.8701 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6668 106.6601 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6789 125.2868 125.2868 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4545 115.7271 118.9815 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4545 118.9815 115.7271 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8641 121.6516 113.0433 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6465 121.8701 112.9111 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6668 116.4778 106.6601 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3846 61.0381 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0796 98.0318 111.4154 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3899 111.9557 112.915 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 61.0381 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3899 111.9557 112.915 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0796 98.0318 111.4154 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.025 -179.5641 122.9799 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -17.411 -0.3842 -57.8164 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 34.4279 0.7138 1.7807 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -166.9581 179.8937 -179.0156 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7576 118.5279 98.5415 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 176.025 -122.9799 179.5641 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -34.4279 -1.7807 -0.7138 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -93.8564 -60.6758 -80.6384 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) 17.411 57.8164 0.3842 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 166.9581 179.0156 -179.8937 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -120.1411 -120.4015 -115.0589 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 124.3823 119.5895 122.0966 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -124.3823 -119.5895 -122.0966 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 115.4767 120.0089 122.8445 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 120.1411 120.4015 115.0589 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -115.4767 -120.0089 -122.8445 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7576 -118.5279 -98.5415 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) 93.8564 60.6758 80.6384 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 34.4279 1.7807 0.7138 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -166.9581 -179.0156 179.8937 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -176.025 122.9799 -179.5641 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) -17.411 -57.8164 -0.3842 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -34.4279 -0.7138 -1.7807 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 176.025 179.5641 -122.9799 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 166.9581 -179.8937 179.0156 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 17.411 0.3842 57.8164 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7576 -98.5415 -118.5279 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) 93.8564 80.6384 60.6758 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 120.1411 115.0589 120.4015 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -124.3823 -122.0966 -119.5895 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3823 122.0966 119.5895 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -115.4767 -122.8445 -120.0089 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -120.1411 -115.0589 -120.4015 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 115.4767 122.8445 120.0089 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7576 98.5415 118.5279 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -93.8564 -80.6384 -60.6758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895958 -2.221933 -1.447504 2 6 0 -0.614452 -0.912983 -1.788038 3 6 0 -0.682877 0.108719 -0.860675 4 6 0 0.863615 -0.383855 0.534092 5 6 0 1.394250 -1.552775 0.023592 6 6 0 0.650535 -2.714506 -0.052737 7 1 0 -0.770713 -2.999493 -2.177633 8 1 0 -0.014825 -0.746669 -2.666299 9 1 0 2.250232 -1.468112 -0.623465 10 1 0 -0.071597 -2.919305 0.715599 11 1 0 1.074070 -3.587074 -0.513841 12 1 0 -1.655746 -2.414738 -0.713131 13 1 0 -0.395563 1.103852 -1.144463 14 1 0 -1.429467 0.060281 -0.089953 15 1 0 0.154683 -0.444287 1.338777 16 1 0 1.449219 0.516270 0.519329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412822 1.381506 0.000000 4 C 3.225112 2.803025 2.140010 0.000000 5 C 2.803025 2.779608 2.803025 1.381506 0.000000 6 C 2.140010 2.803025 3.225112 2.412822 1.381506 7 H 1.073953 2.128315 3.376843 4.106829 3.409611 8 H 2.106718 1.076362 2.106718 3.338532 3.141785 9 H 3.338532 3.141785 3.338532 2.106718 1.076362 10 H 2.417626 3.253955 3.468030 2.708519 2.120139 11 H 2.572226 3.409611 4.106829 3.376843 2.128315 12 H 1.074131 2.120139 2.708519 3.468030 3.253955 13 H 3.376843 2.128315 1.073953 2.572226 3.409611 14 H 2.708519 2.120139 1.074131 2.417626 3.253955 15 H 3.468030 3.253955 2.417626 1.074131 2.120139 16 H 4.106829 3.409611 2.572226 1.073953 2.128315 6 7 8 9 10 6 C 0.000000 7 H 2.572226 0.000000 8 H 3.338532 2.425979 0.000000 9 H 2.106718 3.726482 3.134348 0.000000 10 H 1.074131 2.977580 4.020051 3.047941 0.000000 11 H 1.073953 2.552778 3.726482 2.425979 1.808311 12 H 2.417626 1.808311 3.047941 4.020051 2.192120 13 H 4.106829 4.248013 2.425979 3.726482 4.444162 14 H 3.468030 3.762257 3.047941 4.020051 3.372041 15 H 2.708519 4.444162 4.020051 3.047941 2.562278 16 H 3.376843 4.956035 3.726482 2.425979 3.762257 11 12 13 14 15 11 H 0.000000 12 H 2.977580 0.000000 13 H 4.956035 3.762257 0.000000 14 H 4.444162 2.562278 1.808311 0.000000 15 H 3.762257 3.372041 2.977580 2.192120 0.000000 16 H 4.248013 4.444162 2.552778 2.977580 1.808311 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 -1.206411 1.070005 0.178369 2 6 0 0.000000 1.389804 -0.413966 3 6 0 1.206411 1.070005 0.178369 4 6 0 1.206411 -1.070005 0.178369 5 6 0 0.000000 -1.389804 -0.413966 6 6 0 -1.206411 -1.070005 0.178369 7 1 0 -2.124006 1.276389 -0.340089 8 1 0 0.000000 1.567174 -1.475613 9 1 0 0.000000 -1.567174 -1.475613 10 1 0 -1.281139 -1.096060 1.249580 11 1 0 -2.124006 -1.276389 -0.340089 12 1 0 -1.281139 1.096060 1.249580 13 1 0 2.124006 1.276389 -0.340089 14 1 0 1.281139 1.096060 1.249580 15 1 0 1.281139 -1.096060 1.249580 16 1 0 2.124006 -1.276389 -0.340089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346560 3.7586273 2.3800667 ********************************************************************** 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03907 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77588 -0.72511 -0.66470 -0.62737 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54062 -0.52288 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31348 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17067 0.26440 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37637 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84098 0.87177 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98635 1.00483 1.01021 1.07034 Alpha virt. eigenvalues -- 1.08303 1.09472 1.12991 1.16175 1.18652 Alpha virt. eigenvalues -- 1.25688 1.25786 1.31739 1.32589 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37302 1.37353 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43872 1.46677 1.47402 1.61236 1.78567 Alpha virt. eigenvalues -- 1.84836 1.86653 1.97384 2.11062 2.63450 Alpha virt. eigenvalues -- 2.69556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342048 0.439278 -0.105803 -0.019999 -0.032992 0.081172 2 C 0.439278 5.281853 0.439278 -0.032992 -0.086032 -0.032992 3 C -0.105803 0.439278 5.342048 0.081172 -0.032992 -0.019999 4 C -0.019999 -0.032992 0.081172 5.342048 0.439278 -0.105803 5 C -0.032992 -0.086032 -0.032992 0.439278 5.281853 0.439278 6 C 0.081172 -0.032992 -0.019999 -0.105803 0.439278 5.342048 7 H 0.392444 -0.044206 0.003245 0.000120 0.000417 -0.009484 8 H -0.043457 0.407751 -0.043457 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043457 0.407751 -0.043457 10 H -0.016284 -0.000075 0.000332 0.000908 -0.054279 0.395183 11 H -0.009484 0.000417 0.000120 0.003245 -0.044206 0.392444 12 H 0.395183 -0.054279 0.000908 0.000332 -0.000075 -0.016284 13 H 0.003245 -0.044206 0.392444 -0.009484 0.000417 0.000120 14 H 0.000908 -0.054279 0.395183 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395183 -0.054279 0.000908 16 H 0.000120 0.000417 -0.009484 0.392444 -0.044206 0.003245 7 8 9 10 11 12 1 C 0.392444 -0.043457 0.000474 -0.016284 -0.009484 0.395183 2 C -0.044206 0.407751 -0.000293 -0.000075 0.000417 -0.054279 3 C 0.003245 -0.043457 0.000474 0.000332 0.000120 0.000908 4 C 0.000120 0.000474 -0.043457 0.000908 0.003245 0.000332 5 C 0.000417 -0.000293 0.407751 -0.054279 -0.044206 -0.000075 6 C -0.009484 0.000474 -0.043457 0.395183 0.392444 -0.016284 7 H 0.468369 -0.002369 -0.000007 0.000227 -0.000081 -0.023513 8 H -0.002369 0.469707 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469707 0.002373 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477420 -0.023513 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023513 0.468369 0.000227 12 H -0.023513 0.002373 -0.000006 -0.001575 0.000227 0.477420 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002373 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000908 0.000332 0.000120 2 C -0.044206 -0.054279 -0.000075 0.000417 3 C 0.392444 0.395183 -0.016284 -0.009484 4 C -0.009484 -0.016284 0.395183 0.392444 5 C 0.000417 -0.000075 -0.054279 -0.044206 6 C 0.000120 0.000332 0.000908 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468369 -0.023513 0.000227 -0.000081 14 H -0.023513 0.477420 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477420 -0.023513 16 H -0.000081 0.000227 -0.023513 0.468369 Mulliken atomic charges: 1 1 C -0.427186 2 C -0.219563 3 C -0.427186 4 C -0.427186 5 C -0.219563 6 C -0.427186 7 H 0.214930 8 H 0.208777 9 H 0.208777 10 H 0.217649 11 H 0.214930 12 H 0.217649 13 H 0.214930 14 H 0.217649 15 H 0.217649 16 H 0.214930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010786 3 C 0.005393 4 C 0.005393 5 C -0.010786 6 C 0.005393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1589 Tot= 0.1589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7131 YY= -44.8218 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1798 YY= -5.9289 ZZ= 2.7491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4132 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7812 YYYY= -435.1882 ZZZZ= -89.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4695 XXZZ= -68.2354 YYZZ= -75.9983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288273241562D+02 E-N=-9.960000179805D+02 KE= 2.312134125262D+02 Symmetry A1 KE= 7.439067370081D+01 Symmetry A2 KE= 3.974669881445D+01 Symmetry B1 KE= 4.104596334063D+01 Symmetry B2 KE= 7.603007667029D+01 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||# opt=(qst2 ,noeigen) freq hf/3-21g geom=connectivity||Boat optimisation||0,1|C,-0 .8959577535,-2.2219327863,-1.447504023|C,-0.6144520067,-0.9129829372,- 1.7880384729|C,-0.682877168,0.1087187882,-0.860675283|C,0.8636151952,- 0.3838545721,0.534091748|C,1.3942504755,-1.5527748657,0.0235915511|C,0 .6505346097,-2.7145061466,-0.052736992|H,-0.7707125501,-2.9994925153,- 2.1776331651|H,-0.0148252371,-0.7466689622,-2.6662993963|H,2.250232090 7,-1.4681124854,-0.6234653292|H,-0.0715967036,-2.9193053058,0.71559889 73|H,1.0740695574,-3.587074157,-0.5138413974|H,-1.6557464746,-2.414737 6827,-0.7131309983|H,-0.3955629684,1.1038515832,-1.1444627533|H,-1.429 4671091,0.0602806678,-0.0899525207|H,0.1546826618,-0.4442869553,1.3387 773749|H,1.4492191391,0.5162699415,0.5193290144||Version=IA32W-G09RevB .01|State=1-A1|HF=-231.6028024|RMSD=7.520e-009|RMSF=4.721e-005|Dipole= -0.0428454,-0.0073874,0.0448972|Quadrupole=-1.3229851,2.000824,-0.6778 389,1.1004948,-3.0319374,1.0431127|PG=C02V [SGV(C2H2),X(C4H8)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 19:26:59 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,18=20,30=1/3; 99//99; ----------------- Boat optimisation ----------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Boat\lkr_boat_ts1_opt2.chk Charge = 0 Multiplicity = 1 C,0,-0.8959577535,-2.2219327863,-1.447504023 C,0,-0.6144520067,-0.9129829372,-1.7880384729 C,0,-0.682877168,0.1087187882,-0.860675283 C,0,0.8636151952,-0.3838545721,0.534091748 C,0,1.3942504755,-1.5527748657,0.0235915511 C,0,0.6505346097,-2.7145061466,-0.052736992 H,0,-0.7707125501,-2.9994925153,-2.1776331651 H,0,-0.0148252371,-0.7466689622,-2.6662993963 H,0,2.2502320907,-1.4681124854,-0.6234653292 H,0,-0.0715967036,-2.9193053058,0.7155988973 H,0,1.0740695574,-3.587074157,-0.5138413974 H,0,-1.6557464746,-2.4147376827,-0.7131309983 H,0,-0.3955629684,1.1038515832,-1.1444627533 H,0,-1.4294671091,0.0602806678,-0.0899525207 H,0,0.1546826618,-0.4442869553,1.3387773749 H,0,1.4492191391,0.5162699415,0.5193290144 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(1,7) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0741 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0741 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.074 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(6,10) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6465 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8641 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6668 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6789 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4545 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4545 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3846 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6465 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8641 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0796 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3899 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6668 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3846 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3899 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0796 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8641 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6465 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6668 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6789 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4545 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4545 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8641 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6465 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6668 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3846 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0796 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3846 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3899 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0796 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -176.025 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) -17.411 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 34.4279 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) -166.9581 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 64.7576 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) 176.025 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) -34.4279 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) -93.8564 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) 17.411 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) 166.9581 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) -120.1411 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) 124.3823 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) -124.3823 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) 115.4767 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 120.1411 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) -115.4767 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -64.7576 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) 93.8564 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) 34.4279 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) -166.9581 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) -176.025 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) -17.411 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) -34.4279 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) 176.025 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) 166.9581 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) 17.411 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) -64.7576 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) 93.8564 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) 120.1411 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) -124.3823 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 124.3823 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) -115.4767 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) -120.1411 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) 115.4767 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 64.7576 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) -93.8564 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 -0.895958 -2.221933 -1.447504 2 6 0 -0.614452 -0.912983 -1.788038 3 6 0 -0.682877 0.108719 -0.860675 4 6 0 0.863615 -0.383855 0.534092 5 6 0 1.394250 -1.552775 0.023592 6 6 0 0.650535 -2.714506 -0.052737 7 1 0 -0.770713 -2.999493 -2.177633 8 1 0 -0.014825 -0.746669 -2.666299 9 1 0 2.250232 -1.468112 -0.623465 10 1 0 -0.071597 -2.919305 0.715599 11 1 0 1.074070 -3.587074 -0.513841 12 1 0 -1.655746 -2.414738 -0.713131 13 1 0 -0.395563 1.103852 -1.144463 14 1 0 -1.429467 0.060281 -0.089953 15 1 0 0.154683 -0.444287 1.338777 16 1 0 1.449219 0.516270 0.519329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381506 0.000000 3 C 2.412822 1.381506 0.000000 4 C 3.225112 2.803025 2.140010 0.000000 5 C 2.803025 2.779608 2.803025 1.381506 0.000000 6 C 2.140010 2.803025 3.225112 2.412822 1.381506 7 H 1.073953 2.128315 3.376843 4.106829 3.409611 8 H 2.106718 1.076362 2.106718 3.338532 3.141785 9 H 3.338532 3.141785 3.338532 2.106718 1.076362 10 H 2.417626 3.253955 3.468030 2.708519 2.120139 11 H 2.572226 3.409611 4.106829 3.376843 2.128315 12 H 1.074131 2.120139 2.708519 3.468030 3.253955 13 H 3.376843 2.128315 1.073953 2.572226 3.409611 14 H 2.708519 2.120139 1.074131 2.417626 3.253955 15 H 3.468030 3.253955 2.417626 1.074131 2.120139 16 H 4.106829 3.409611 2.572226 1.073953 2.128315 6 7 8 9 10 6 C 0.000000 7 H 2.572226 0.000000 8 H 3.338532 2.425979 0.000000 9 H 2.106718 3.726482 3.134348 0.000000 10 H 1.074131 2.977580 4.020051 3.047941 0.000000 11 H 1.073953 2.552778 3.726482 2.425979 1.808311 12 H 2.417626 1.808311 3.047941 4.020051 2.192120 13 H 4.106829 4.248013 2.425979 3.726482 4.444162 14 H 3.468030 3.762257 3.047941 4.020051 3.372041 15 H 2.708519 4.444162 4.020051 3.047941 2.562278 16 H 3.376843 4.956035 3.726482 2.425979 3.762257 11 12 13 14 15 11 H 0.000000 12 H 2.977580 0.000000 13 H 4.956035 3.762257 0.000000 14 H 4.444162 2.562278 1.808311 0.000000 15 H 3.762257 3.372041 2.977580 2.192120 0.000000 16 H 4.248013 4.444162 2.552778 2.977580 1.808311 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 -1.206411 1.070005 0.178369 2 6 0 0.000000 1.389804 -0.413966 3 6 0 1.206411 1.070005 0.178369 4 6 0 1.206411 -1.070005 0.178369 5 6 0 0.000000 -1.389804 -0.413966 6 6 0 -1.206411 -1.070005 0.178369 7 1 0 -2.124006 1.276389 -0.340089 8 1 0 0.000000 1.567174 -1.475613 9 1 0 0.000000 -1.567174 -1.475613 10 1 0 -1.281139 -1.096060 1.249580 11 1 0 -2.124006 -1.276389 -0.340089 12 1 0 -1.281139 1.096060 1.249580 13 1 0 2.124006 1.276389 -0.340089 14 1 0 1.281139 1.096060 1.249580 15 1 0 1.281139 -1.096060 1.249580 16 1 0 2.124006 -1.276389 -0.340089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346560 3.7586273 2.3800667 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 228.8273241562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F 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: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Boat\lkr_boat_ts1_opt2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802373 A.U. after 1 cycles Convg = 0.1050D-08 -V/T = 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.07D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.27D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.32D-08. Inverted reduced A of dimension 112 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. End of Minotr Frequency-dependent properties file 722 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 -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15091 -1.09236 -1.03907 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77588 -0.72511 -0.66470 -0.62737 -0.61206 Alpha occ. eigenvalues -- -0.56351 -0.54062 -0.52288 -0.50442 -0.48520 Alpha occ. eigenvalues -- -0.47664 -0.31348 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17067 0.26440 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35700 0.37637 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43027 0.48104 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63303 0.84098 0.87177 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98635 1.00483 1.01021 1.07034 Alpha virt. eigenvalues -- 1.08303 1.09472 1.12991 1.16175 1.18652 Alpha virt. eigenvalues -- 1.25688 1.25786 1.31739 1.32589 1.32651 Alpha virt. eigenvalues -- 1.36837 1.37302 1.37353 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43872 1.46677 1.47402 1.61236 1.78567 Alpha virt. eigenvalues -- 1.84836 1.86653 1.97384 2.11062 2.63450 Alpha virt. eigenvalues -- 2.69556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342048 0.439278 -0.105803 -0.019999 -0.032992 0.081172 2 C 0.439278 5.281853 0.439278 -0.032992 -0.086032 -0.032992 3 C -0.105803 0.439278 5.342048 0.081172 -0.032992 -0.019999 4 C -0.019999 -0.032992 0.081172 5.342048 0.439278 -0.105803 5 C -0.032992 -0.086032 -0.032992 0.439278 5.281853 0.439278 6 C 0.081172 -0.032992 -0.019999 -0.105803 0.439278 5.342048 7 H 0.392444 -0.044206 0.003245 0.000120 0.000417 -0.009484 8 H -0.043457 0.407751 -0.043457 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043457 0.407751 -0.043457 10 H -0.016284 -0.000075 0.000332 0.000908 -0.054279 0.395183 11 H -0.009484 0.000417 0.000120 0.003245 -0.044206 0.392444 12 H 0.395183 -0.054279 0.000908 0.000332 -0.000075 -0.016284 13 H 0.003245 -0.044206 0.392444 -0.009484 0.000417 0.000120 14 H 0.000908 -0.054279 0.395183 -0.016284 -0.000075 0.000332 15 H 0.000332 -0.000075 -0.016284 0.395183 -0.054279 0.000908 16 H 0.000120 0.000417 -0.009484 0.392444 -0.044206 0.003245 7 8 9 10 11 12 1 C 0.392444 -0.043457 0.000474 -0.016284 -0.009484 0.395183 2 C -0.044206 0.407751 -0.000293 -0.000075 0.000417 -0.054279 3 C 0.003245 -0.043457 0.000474 0.000332 0.000120 0.000908 4 C 0.000120 0.000474 -0.043457 0.000908 0.003245 0.000332 5 C 0.000417 -0.000293 0.407751 -0.054279 -0.044206 -0.000075 6 C -0.009484 0.000474 -0.043457 0.395183 0.392444 -0.016284 7 H 0.468369 -0.002369 -0.000007 0.000227 -0.000081 -0.023513 8 H -0.002369 0.469707 0.000041 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000041 0.469707 0.002373 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002373 0.477420 -0.023513 -0.001575 11 H -0.000081 -0.000007 -0.002369 -0.023513 0.468369 0.000227 12 H -0.023513 0.002373 -0.000006 -0.001575 0.000227 0.477420 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001742 15 H -0.000004 -0.000006 0.002373 0.001742 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000908 0.000332 0.000120 2 C -0.044206 -0.054279 -0.000075 0.000417 3 C 0.392444 0.395183 -0.016284 -0.009484 4 C -0.009484 -0.016284 0.395183 0.392444 5 C 0.000417 -0.000075 -0.054279 -0.044206 6 C 0.000120 0.000332 0.000908 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001742 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001742 -0.000069 -0.000004 13 H 0.468369 -0.023513 0.000227 -0.000081 14 H -0.023513 0.477420 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477420 -0.023513 16 H -0.000081 0.000227 -0.023513 0.468369 Mulliken atomic charges: 1 1 C -0.427186 2 C -0.219563 3 C -0.427186 4 C -0.427186 5 C -0.219563 6 C -0.427186 7 H 0.214930 8 H 0.208777 9 H 0.208777 10 H 0.217649 11 H 0.214930 12 H 0.217649 13 H 0.214930 14 H 0.217649 15 H 0.217649 16 H 0.214930 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 2 C -0.010786 3 C 0.005393 4 C 0.005393 5 C -0.010786 6 C 0.005393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064386 2 C -0.168888 3 C 0.064386 4 C 0.064386 5 C -0.168888 6 C 0.064386 7 H 0.004910 8 H 0.022922 9 H 0.022922 10 H 0.003687 11 H 0.004910 12 H 0.003687 13 H 0.004910 14 H 0.003687 15 H 0.003687 16 H 0.004910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072983 2 C -0.145966 3 C 0.072983 4 C 0.072983 5 C -0.145966 6 C 0.072983 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): = 587.8220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1589 Tot= 0.1589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7131 YY= -44.8218 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1798 YY= -5.9289 ZZ= 2.7491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4132 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7812 YYYY= -435.1882 ZZZZ= -89.1364 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4695 XXZZ= -68.2354 YYZZ= -75.9983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288273241562D+02 E-N=-9.960000176662D+02 KE= 2.312134124195D+02 Symmetry A1 KE= 7.439067366656D+01 Symmetry A2 KE= 3.974669880492D+01 Symmetry B1 KE= 4.104596331558D+01 Symmetry B2 KE= 7.603007663247D+01 Exact polarizability: 74.245 0.000 63.750 0.000 0.000 50.328 Approx polarizability: 74.164 0.000 59.559 0.000 0.000 47.589 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.2257 -5.8475 -0.0025 -0.0001 0.0009 2.8821 Low frequencies --- 5.1889 155.1645 381.9072 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.2257 155.1645 381.9072 Red. masses -- 8.4464 2.2242 5.3855 Frc consts -- 3.5133 0.0316 0.4628 IR Inten -- 1.6204 0.0000 0.0606 Raman Activ -- 27.0232 0.1942 42.0787 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 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 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 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 -0.08 0.00 11 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 12 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 0.08 0.00 13 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 14 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 0.08 0.00 15 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 16 1 -0.01 0.02 0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2203 441.8736 459.2371 Red. masses -- 4.5465 2.1404 2.1538 Frc consts -- 0.4184 0.2462 0.2676 IR Inten -- 0.0000 12.2176 0.0033 Raman Activ -- 21.0839 18.1827 1.7769 Depolar (P) -- 0.7500 0.7500 0.1170 Depolar (U) -- 0.8571 0.8571 0.2094 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 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 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 -0.20 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 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 13 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 14 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 15 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 16 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.5671 494.1028 858.3000 Red. masses -- 1.7173 1.8138 1.4376 Frc consts -- 0.2137 0.2609 0.6240 IR Inten -- 2.7613 0.0419 0.1272 Raman Activ -- 0.6480 8.2261 5.1458 Depolar (P) -- 0.7500 0.1984 0.7302 Depolar (U) -- 0.8571 0.3311 0.8441 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 0.00 -0.13 0.10 0.00 0.32 -0.04 0.00 -0.23 -0.07 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 -0.36 0.09 -0.05 0.32 -0.12 0.04 -0.08 0.21 0.00 13 1 -0.04 -0.03 -0.28 0.03 0.01 0.25 -0.03 -0.38 -0.13 14 1 0.36 0.09 -0.05 -0.32 -0.12 0.04 0.08 0.21 0.00 15 1 -0.36 0.09 0.05 -0.32 0.12 0.04 0.08 -0.21 0.00 16 1 0.04 -0.03 0.28 0.03 -0.01 0.25 -0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.2521 871.9802 885.8592 Red. masses -- 1.2609 1.4583 1.0878 Frc consts -- 0.5562 0.6533 0.5030 IR Inten -- 15.7176 71.7818 7.5951 Raman Activ -- 1.1185 6.2398 0.6395 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 -0.03 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 -0.01 0.00 0.00 3 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.03 4 6 0.03 -0.04 0.03 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 -0.01 0.00 0.00 6 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.03 7 1 -0.06 -0.29 0.05 -0.01 -0.38 -0.04 0.07 -0.37 -0.20 8 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 9 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 10 1 0.12 0.37 -0.03 0.02 0.12 -0.02 -0.18 -0.18 0.01 11 1 -0.06 0.29 0.05 0.01 -0.38 0.04 0.07 0.37 -0.20 12 1 0.12 -0.37 -0.03 -0.02 0.12 0.02 -0.18 0.18 0.01 13 1 -0.06 0.29 -0.05 0.01 -0.38 -0.04 0.07 0.37 0.20 14 1 0.12 0.37 0.03 0.02 0.12 0.02 -0.18 -0.18 -0.01 15 1 0.12 -0.37 0.03 -0.02 0.12 -0.02 -0.18 0.18 -0.01 16 1 -0.06 -0.29 -0.05 -0.01 -0.38 0.04 0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 980.9943 1084.9487 1105.6762 Red. masses -- 1.2297 1.0422 1.8298 Frc consts -- 0.6973 0.7228 1.3180 IR Inten -- 0.0000 0.0000 2.6502 Raman Activ -- 0.7765 3.8211 7.1697 Depolar (P) -- 0.7500 0.7500 0.0478 Depolar (U) -- 0.8571 0.8571 0.0911 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 -0.25 0.14 -0.20 0.18 0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 -0.11 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 0.24 0.01 0.07 -0.09 0.01 11 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 -0.20 -0.18 0.23 12 1 -0.20 0.27 0.04 0.26 0.24 -0.01 0.07 0.09 0.01 13 1 0.11 0.27 0.19 -0.15 0.25 -0.14 0.20 0.18 0.23 14 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 -0.07 0.09 0.01 15 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 -0.07 -0.09 0.01 16 1 -0.11 0.27 -0.19 0.15 0.25 0.14 0.20 -0.18 0.23 16 17 18 B1 B2 A1 Frequencies -- 1118.9991 1130.9421 1160.6097 Red. masses -- 1.0767 1.9133 1.2582 Frc consts -- 0.7943 1.4418 0.9986 IR Inten -- 0.2040 26.5151 0.1548 Raman Activ -- 0.0001 0.1138 19.2472 Depolar (P) -- 0.7500 0.7500 0.3205 Depolar (U) -- 0.8571 0.8571 0.4855 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 -0.27 0.20 0.36 -0.10 8 1 -0.26 0.00 0.00 0.00 0.18 0.07 0.00 -0.13 0.00 9 1 -0.26 0.00 0.00 0.00 0.18 -0.07 0.00 0.13 0.00 10 1 -0.25 0.25 0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 11 1 0.17 -0.19 -0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 12 1 -0.25 -0.25 0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 13 1 0.17 -0.19 0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 14 1 -0.25 0.25 -0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 15 1 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 16 1 0.17 0.19 0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.5345 1187.9907 1198.0342 Red. masses -- 1.2209 1.2193 1.2365 Frc consts -- 0.9722 1.0139 1.0457 IR Inten -- 31.5590 0.0000 0.0000 Raman Activ -- 2.9829 5.4405 6.9602 Depolar (P) -- 0.7500 0.1499 0.7500 Depolar (U) -- 0.8571 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.04 -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 0.04 -0.02 0.02 -0.01 0.07 0.00 4 6 -0.02 0.03 -0.03 0.04 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 -0.04 0.02 0.02 0.01 -0.07 0.00 7 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 -0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 0.02 0.00 0.00 10 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 11 1 0.07 -0.35 0.02 -0.06 0.03 0.02 -0.05 0.33 -0.04 12 1 -0.02 0.09 0.03 -0.02 0.38 0.03 0.02 0.36 0.00 13 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 0.05 -0.33 -0.04 14 1 0.02 0.09 0.03 0.02 0.38 0.03 0.02 -0.36 0.00 15 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 16 1 -0.07 -0.35 0.02 0.06 0.03 0.02 -0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.2264 1396.3364 1402.9434 Red. masses -- 1.2710 1.4491 2.0933 Frc consts -- 1.1114 1.6647 2.4275 IR Inten -- 20.3078 3.5412 2.1056 Raman Activ -- 3.2262 7.0374 2.6133 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 0.00 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 0.00 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 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 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 -0.20 0.23 0.05 0.41 -0.06 -0.07 11 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 12 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 13 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 14 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 15 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 16 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.4766 1423.4248 1582.9655 Red. masses -- 1.8763 1.3471 1.3358 Frc consts -- 2.2211 1.6082 1.9721 IR Inten -- 0.1045 0.0000 10.4099 Raman Activ -- 9.9468 8.8737 0.0160 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 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 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 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 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 13 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 14 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 15 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 16 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7746 1671.4700 1687.0004 Red. masses -- 1.1986 1.2689 1.5054 Frc consts -- 1.8073 2.0886 2.5243 IR Inten -- 0.0000 0.5778 0.0547 Raman Activ -- 9.3563 3.5428 23.4353 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 -0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 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 -0.26 0.05 -0.04 -0.32 0.04 -0.06 -0.34 0.09 -0.05 13 1 -0.19 0.03 -0.30 0.16 -0.03 0.33 -0.08 -0.06 -0.27 14 1 -0.26 -0.05 0.04 0.32 0.04 -0.06 -0.34 -0.09 0.05 15 1 0.26 -0.05 -0.04 -0.32 0.04 0.06 -0.34 0.09 0.05 16 1 0.19 0.03 0.30 -0.16 -0.03 -0.33 -0.08 0.06 -0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1937 1747.3552 3302.2036 Red. masses -- 1.2399 2.8511 1.0719 Frc consts -- 2.0796 5.1290 6.8866 IR Inten -- 8.4807 0.0000 0.6178 Raman Activ -- 10.5394 22.1985 20.7881 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 0.21 -0.05 0.13 8 1 0.00 0.00 -0.04 0.38 0.00 0.00 0.00 0.10 -0.55 9 1 0.00 0.00 -0.04 -0.38 0.00 0.00 0.00 0.10 0.55 10 1 0.32 0.07 0.06 0.30 0.01 0.08 -0.01 0.00 0.18 11 1 0.16 -0.01 -0.33 0.00 0.01 -0.20 -0.21 -0.05 -0.13 12 1 0.32 -0.07 0.06 -0.30 0.01 -0.08 0.01 0.00 -0.18 13 1 -0.16 0.01 -0.33 0.00 -0.01 -0.20 -0.21 -0.05 0.13 14 1 -0.32 -0.07 0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.18 15 1 -0.32 0.07 0.06 0.30 -0.01 -0.08 0.01 0.00 0.18 16 1 -0.16 -0.01 -0.33 0.00 -0.01 0.20 0.21 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3303.5353 3307.4054 3309.5708 Red. masses -- 1.0589 1.0816 1.0744 Frc consts -- 6.8084 6.9711 6.9335 IR Inten -- 0.0000 27.2854 30.9451 Raman Activ -- 27.4183 78.0425 1.9055 Depolar (P) -- 0.7500 0.7002 0.7500 Depolar (U) -- 0.8571 0.8237 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 0.26 -0.05 0.16 -0.15 0.03 -0.09 0.18 -0.03 0.11 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.39 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.39 10 1 -0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 0.35 11 1 -0.26 -0.05 -0.16 -0.15 -0.03 -0.09 -0.18 -0.03 -0.11 12 1 0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 -0.35 13 1 0.26 0.05 -0.16 0.15 0.03 -0.09 -0.18 -0.03 0.11 14 1 0.02 0.00 0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 0.02 0.00 0.35 16 1 -0.26 0.05 0.16 0.15 -0.03 -0.09 0.18 -0.03 -0.11 37 38 39 B1 A1 A2 Frequencies -- 3318.0491 3325.1851 3380.0631 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8478 6.9339 7.5064 IR Inten -- 31.2705 1.0207 0.0000 Raman Activ -- 0.3589 362.4314 23.1157 Depolar (P) -- 0.7500 0.0779 0.7500 Depolar (U) -- 0.8571 0.1446 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 7 1 -0.29 0.06 -0.17 0.26 -0.06 0.15 0.34 -0.07 0.19 8 1 0.00 0.00 0.00 0.00 -0.04 0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.04 0.22 0.00 0.00 0.00 10 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.31 11 1 -0.29 -0.06 -0.17 0.26 0.06 0.15 -0.34 -0.07 -0.19 12 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.31 13 1 -0.29 -0.06 0.17 -0.26 -0.06 0.15 0.34 0.07 -0.19 14 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.31 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.31 16 1 -0.29 0.06 0.17 -0.26 0.06 0.15 -0.34 0.07 0.19 40 41 42 B2 B1 A1 Frequencies -- 3384.1620 3397.2157 3404.0542 Red. masses -- 1.1149 1.1140 1.1138 Frc consts -- 7.5227 7.5749 7.6045 IR Inten -- 1.4930 12.2547 40.3127 Raman Activ -- 36.1596 91.9617 96.8703 Depolar (P) -- 0.7500 0.7500 0.6127 Depolar (U) -- 0.8571 0.8571 0.7598 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 4 6 0.03 -0.01 -0.04 -0.02 0.01 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 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 7 1 -0.33 0.07 -0.18 0.31 -0.07 0.17 -0.30 0.06 -0.17 8 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 11 1 0.33 0.07 0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 12 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 13 1 0.33 0.07 -0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 14 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 15 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 -0.33 0.07 0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.98856 480.15966 758.27337 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) 0.21763 0.18039 0.11423 Rotational constants (GHZ): 4.53466 3.75863 2.38007 1 imaginary frequencies ignored. Zero-point vibrational energy 398744.1 (Joules/Mol) 95.30212 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.25 549.48 568.63 635.76 660.74 (Kelvin) 661.21 710.90 1234.90 1244.90 1254.58 1274.55 1411.43 1561.00 1590.82 1609.99 1627.17 1669.86 1672.63 1709.25 1723.70 1752.75 2009.01 2018.52 2039.43 2047.99 2277.53 2301.72 2404.87 2427.21 2427.49 2514.05 4751.13 4753.04 4758.61 4761.73 4773.93 4784.19 4863.15 4869.05 4887.83 4897.67 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123682 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.564 73.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.057 15.603 8.945 Vibration 1 0.620 1.897 2.608 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 1.340 0.768 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128955D-56 -56.889561 -130.993056 Total V=0 0.927462D+13 12.967296 29.858302 Vib (Bot) 0.647566D-69 -69.188716 -159.312907 Vib (Bot) 1 0.130482D+01 0.115551 0.266066 Vib (Bot) 2 0.472796D+00 -0.325326 -0.749092 Vib (Bot) 3 0.452552D+00 -0.344331 -0.792853 Vib (Bot) 4 0.390639D+00 -0.408224 -0.939971 Vib (Bot) 5 0.370605D+00 -0.431089 -0.992620 Vib (Bot) 6 0.370237D+00 -0.431520 -0.993611 Vib (Bot) 7 0.334366D+00 -0.475777 -1.095518 Vib (V=0) 0.465737D+01 0.668141 1.538452 Vib (V=0) 1 0.189734D+01 0.278145 0.640453 Vib (V=0) 2 0.118814D+01 0.074867 0.172389 Vib (V=0) 3 0.117439D+01 0.069813 0.160750 Vib (V=0) 4 0.113451D+01 0.054807 0.126198 Vib (V=0) 5 0.112237D+01 0.050137 0.115445 Vib (V=0) 6 0.112215D+01 0.050053 0.115250 Vib (V=0) 7 0.110150D+01 0.041984 0.096672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681330D+05 4.833357 11.129217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069701 0.000023867 -0.000080990 2 6 -0.000061905 -0.000011162 0.000066810 3 6 0.000068021 0.000005491 -0.000085617 4 6 0.000079453 0.000001850 -0.000075307 5 6 -0.000063895 -0.000010528 0.000065015 6 6 0.000081133 0.000020226 -0.000070680 7 1 0.000027307 0.000023859 -0.000008656 8 1 0.000002462 -0.000000888 0.000002635 9 1 -0.000002887 0.000000815 -0.000002190 10 1 -0.000056367 0.000017995 0.000075167 11 1 0.000014877 0.000027818 -0.000019866 12 1 -0.000062314 0.000019889 0.000069804 13 1 0.000023182 -0.000021255 -0.000020015 14 1 -0.000067733 -0.000039392 0.000054878 15 1 -0.000061787 -0.000041286 0.000060240 16 1 0.000010752 -0.000017296 -0.000031226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085617 RMS 0.000047210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088232 RMS 0.000026632 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. ITU= 0 Eigenvalues --- -0.07806 0.00294 0.00917 0.01563 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06443 Eigenvalues --- 0.06457 0.06622 0.06645 0.06913 0.07536 Eigenvalues --- 0.08518 0.08740 0.10154 0.13074 0.13194 Eigenvalues --- 0.14243 0.16299 0.22099 0.38549 0.38614 Eigenvalues --- 0.38966 0.39107 0.39295 0.39620 0.39771 Eigenvalues --- 0.39805 0.39886 0.40202 0.40273 0.48004 Eigenvalues --- 0.48486 0.57758 Eigenvectors required to have negative eigenvalues: R16 R6 R4 R12 R1 1 -0.55520 0.55520 -0.15002 0.15002 0.15002 R9 D4 D23 D10 D28 1 -0.15002 0.11744 -0.11744 0.11744 -0.11744 Angle between quadratic step and forces= 50.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015012 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00008 0.00000 -0.00012 -0.00012 2.61055 R2 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R3 2.02981 0.00009 0.00000 0.00022 0.00022 2.03003 R4 2.61067 -0.00008 0.00000 -0.00012 -0.00012 2.61055 R5 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R6 4.04403 0.00000 0.00000 -0.00005 -0.00005 4.04398 R7 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R8 2.02981 0.00009 0.00000 0.00022 0.00022 2.03003 R9 2.61067 -0.00008 0.00000 -0.00012 -0.00012 2.61055 R10 2.02981 0.00009 0.00000 0.00022 0.00022 2.03003 R11 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R12 2.61067 -0.00008 0.00000 -0.00012 -0.00012 2.61055 R13 2.03403 0.00000 0.00000 0.00002 0.00002 2.03404 R14 2.02981 0.00009 0.00000 0.00022 0.00022 2.03003 R15 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R16 4.04403 0.00000 0.00000 -0.00005 -0.00005 4.04398 A1 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A2 2.07457 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A3 2.00131 0.00002 0.00000 0.00034 0.00034 2.00165 A4 2.12370 0.00000 0.00000 0.00009 0.00009 2.12379 A5 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A6 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A7 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A8 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A9 2.07457 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A10 1.76417 0.00000 0.00000 -0.00011 -0.00011 1.76406 A11 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A12 2.00131 0.00002 0.00000 0.00034 0.00034 2.00165 A13 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A14 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A15 1.76417 0.00000 0.00000 -0.00011 -0.00011 1.76406 A16 2.07457 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A17 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A18 2.00131 0.00002 0.00000 0.00034 0.00034 2.00165 A19 2.12370 0.00000 0.00000 0.00009 0.00009 2.12379 A20 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A21 2.04997 0.00000 0.00000 -0.00007 -0.00007 2.04989 A22 2.07457 -0.00001 0.00000 -0.00018 -0.00018 2.07439 A23 2.08823 -0.00001 0.00000 -0.00013 -0.00013 2.08810 A24 2.00131 0.00002 0.00000 0.00034 0.00034 2.00165 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76417 0.00000 0.00000 -0.00011 -0.00011 1.76406 A27 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A28 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A29 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A30 1.76417 0.00000 0.00000 -0.00011 -0.00011 1.76406 D1 -3.07222 0.00001 0.00000 0.00027 0.00027 -3.07194 D2 -0.30388 0.00000 0.00000 0.00009 0.00009 -0.30379 D3 0.60088 0.00001 0.00000 0.00012 0.00012 0.60100 D4 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D5 1.13023 -0.00001 0.00000 -0.00009 -0.00009 1.13015 D6 3.07222 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D7 -0.60088 -0.00001 0.00000 -0.00012 -0.00012 -0.60100 D8 -1.63810 0.00000 0.00000 0.00010 0.00010 -1.63801 D9 0.30388 0.00000 0.00000 -0.00009 -0.00009 0.30379 D10 2.91397 0.00000 0.00000 0.00007 0.00007 2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.09686 0.00001 0.00000 0.00017 0.00017 -2.09669 D13 2.17088 -0.00001 0.00000 -0.00018 -0.00018 2.17070 D14 -2.17088 0.00001 0.00000 0.00018 0.00018 -2.17070 D15 2.01545 0.00002 0.00000 0.00035 0.00035 2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09686 -0.00001 0.00000 -0.00017 -0.00017 2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.01545 -0.00002 0.00000 -0.00035 -0.00035 -2.01580 D20 -1.13023 0.00001 0.00000 0.00009 0.00009 -1.13015 D21 1.63810 0.00000 0.00000 -0.00010 -0.00010 1.63801 D22 0.60088 0.00001 0.00000 0.00012 0.00012 0.60100 D23 -2.91397 0.00000 0.00000 -0.00007 -0.00007 -2.91404 D24 -3.07222 0.00001 0.00000 0.00027 0.00027 -3.07194 D25 -0.30388 0.00000 0.00000 0.00009 0.00009 -0.30379 D26 -0.60088 -0.00001 0.00000 -0.00012 -0.00012 -0.60100 D27 3.07222 -0.00001 0.00000 -0.00027 -0.00027 3.07194 D28 2.91397 0.00000 0.00000 0.00007 0.00007 2.91404 D29 0.30388 0.00000 0.00000 -0.00009 -0.00009 0.30379 D30 -1.13023 0.00001 0.00000 0.00009 0.00009 -1.13015 D31 1.63810 0.00000 0.00000 -0.00010 -0.00010 1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.09686 -0.00001 0.00000 -0.00017 -0.00017 2.09669 D34 -2.17088 0.00001 0.00000 0.00018 0.00018 -2.17070 D35 2.17088 -0.00001 0.00000 -0.00018 -0.00018 2.17070 D36 -2.01545 -0.00002 0.00000 -0.00035 -0.00035 -2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.09686 0.00001 0.00000 0.00017 0.00017 -2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.01545 0.00002 0.00000 0.00035 0.00035 2.01580 D41 1.13023 -0.00001 0.00000 -0.00009 -0.00009 1.13015 D42 -1.63810 0.00000 0.00000 0.00010 0.00010 -1.63801 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.174132D-07 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(1,7) 1.074 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.14 -DE/DX = 0.0 ! ! R7 R(3,13) 1.074 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0741 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,15) 1.0741 -DE/DX = 0.0001 ! ! R11 R(4,16) 1.074 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = -0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0741 -DE/DX = 0.0001 ! ! R15 R(6,11) 1.074 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6465 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8641 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6668 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6789 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4545 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4545 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3846 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6465 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8641 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0796 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3899 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6668 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3846 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3899 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0796 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8641 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6465 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6668 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6789 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4545 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4545 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8641 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6465 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6668 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3846 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0796 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3899 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3846 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3899 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0796 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.025 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -17.411 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 34.4279 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -166.9581 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 64.7576 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 176.025 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) -34.4279 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) -93.8564 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) 17.411 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 166.9581 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -120.1411 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 124.3823 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -124.3823 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 115.4767 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 120.1411 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -115.4767 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -64.7576 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) 93.8564 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) 34.4279 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -166.9581 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -176.025 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) -17.411 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) -34.4279 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 176.025 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 166.9581 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) 17.411 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) -64.7576 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) 93.8564 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) 120.1411 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) -124.3823 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 124.3823 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) -115.4767 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) -120.1411 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) 115.4767 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 64.7576 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) -93.8564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boat optimisatio n||0,1|C,-0.8959577535,-2.2219327863,-1.447504023|C,-0.6144520067,-0.9 129829372,-1.7880384729|C,-0.682877168,0.1087187882,-0.860675283|C,0.8 636151952,-0.3838545721,0.534091748|C,1.3942504755,-1.5527748657,0.023 5915511|C,0.6505346097,-2.7145061466,-0.052736992|H,-0.7707125501,-2.9 994925153,-2.1776331651|H,-0.0148252371,-0.7466689622,-2.6662993963|H, 2.2502320907,-1.4681124854,-0.6234653292|H,-0.0715967036,-2.9193053058 ,0.7155988973|H,1.0740695574,-3.587074157,-0.5138413974|H,-1.655746474 6,-2.4147376827,-0.7131309983|H,-0.3955629684,1.1038515832,-1.14446275 33|H,-1.4294671091,0.0602806678,-0.0899525207|H,0.1546826618,-0.444286 9553,1.3387773749|H,1.4492191391,0.5162699415,0.5193290144||Version=IA 32W-G09RevB.01|State=1-A1|HF=-231.6028024|RMSD=1.050e-009|RMSF=4.721e- 005|ZeroPoint=0.1518736|Thermal=0.1575035|Dipole=-0.0428454,-0.0073874 ,0.0448973|DipoleDeriv=0.1406414,-0.0077979,0.1125504,-0.0142265,0.030 3687,0.0201979,-0.1084457,0.0915739,0.0221476,-0.361847,0.1393568,-0.4 481847,0.0754594,-0.0881406,0.037145,-0.194409,0.0139435,-0.0566763,0. 1415575,-0.0602783,0.095448,0.052293,0.074323,-0.0112669,-0.1051129,-0 .0441018,-0.0227228,0.0054067,0.1023007,-0.0810255,-0.0057383,0.054835 8,-0.046507,0.121136,-0.0086468,0.1329152,-0.106865,0.0568341,-0.21302 26,0.1207316,-0.1021437,0.0763209,-0.4667983,0.0995223,-0.2976552,-0.0 112371,-0.0431951,-0.111507,-0.0412988,0.0656738,0.0235173,0.1078884,- 0.0528839,0.138721,0.053448,-0.0393837,-0.0033823,-0.0270847,-0.011434 9,-0.0846153,-0.001602,-0.1140356,-0.0272829,0.0802551,-0.0490748,0.18 01583,-0.023733,0.0401693,0.0065167,0.0795106,0.0157185,-0.0516579,-0. 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 19:27:09 2011.