Entering Link 1 = C:\G03W\l1.exe PID= 3680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.51131 0.88708 2.84755 C 0.31943 1.14331 1.55304 C -0.45509 0.27413 0.60072 C 0.66376 -0.08304 -0.40783 C 1.81581 0.66563 0.20418 C 2.94082 0.11151 0.65755 H 1.08794 1.55231 3.48485 H 0.76002 2.04422 1.12127 H 1.68997 1.74735 0.28299 H 3.11124 -0.96214 0.60237 H 3.73704 0.70665 1.0969 H 0.09368 0.00114 3.32245 H -1.28244 0.80756 0.1104 H -0.89293 -0.60917 1.0841 H 0.84395 -1.16363 -0.48156 H 0.41689 0.26509 -1.4214 -------------------------------- 1_5_Hexadiene_QST2_Boat_v2_kga08 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45509 -0.27413 -0.60072 C -0.31943 -1.14331 -1.55304 C -0.51131 -0.88708 -2.84755 C -2.94082 -0.11151 -0.65755 C -1.81581 -0.66563 -0.20418 C -0.66376 0.08304 0.40783 H 1.28244 -0.80756 -0.1104 H -0.76002 -2.04422 -1.12127 H -1.68997 -1.74735 -0.28299 H -0.84395 1.16363 0.48156 H -0.41689 -0.26509 1.4214 H 0.89293 0.60917 -1.0841 H -1.08794 -1.55231 -3.48485 H -0.09368 -0.00114 -3.32245 H -3.11124 0.96214 -0.60237 H -3.73704 -0.70665 -1.0969 Iteration 1 RMS(Cart)= 0.09334234 RMS(Int)= 0.24244976 Iteration 2 RMS(Cart)= 0.05379946 RMS(Int)= 0.17964199 Iteration 3 RMS(Cart)= 0.05563248 RMS(Int)= 0.12659054 Iteration 4 RMS(Cart)= 0.06141643 RMS(Int)= 0.08199872 Iteration 5 RMS(Cart)= 0.05324133 RMS(Int)= 0.04463391 Iteration 6 RMS(Cart)= 0.04580096 RMS(Int)= 0.01926762 Iteration 7 RMS(Cart)= 0.00969212 RMS(Int)= 0.01786887 Iteration 8 RMS(Cart)= 0.00007153 RMS(Int)= 0.01786878 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01786878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0998 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4548 1.5481 3.3616 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0998 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5041 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 1.0998 estimate D2E/DX2 ! ! R16 R(1,6) 2.4548 3.3616 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8693 121.8684 112.9163 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3407 121.6488 113.0471 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0708 116.4823 106.6476 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2426 125.289 125.289 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3766 118.9705 115.7359 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3766 115.7359 118.9705 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.7144 100.0 61.046 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8693 112.9163 121.8684 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3407 113.0471 121.6488 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7853 111.4176 98.0353 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0384 112.9177 111.9471 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0708 106.6476 116.4823 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.7144 100.0 61.046 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0384 112.9177 111.9471 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7853 111.4176 98.0353 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3407 113.0471 121.6488 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8693 112.9163 121.8684 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0708 106.6476 116.4823 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2426 125.289 125.289 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3766 115.7359 118.9705 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3766 118.9705 115.7359 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3407 121.6488 113.0471 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8693 121.8684 112.9163 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0708 116.4823 106.6476 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.7144 61.046 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7852 98.0353 111.4176 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0384 111.9471 112.9177 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.7144 61.046 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0384 111.9471 112.9177 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7852 98.0353 111.4176 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0191 179.5708 -122.9846 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.757 0.387 57.8081 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7327 -0.7134 -1.7951 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0433 -179.8972 178.9976 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4036 -118.5184 -98.5366 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0191 122.9846 -179.5708 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7327 1.7951 0.7134 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.8204 60.6888 80.6471 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.757 -57.8081 -0.387 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0433 -178.9976 179.8972 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9993 120.4073 115.0608 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6829 -119.5964 -122.0911 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6829 119.5964 122.0911 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3178 -119.9964 -122.8481 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9993 -120.4073 -115.0608 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3178 119.9964 122.8481 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4036 118.5184 98.5366 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8204 -60.6888 -80.6471 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7328 -1.7951 -0.7134 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0433 178.9976 -179.8972 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0191 -122.9846 179.5708 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.757 57.8081 0.387 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7327 0.7134 1.7951 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0191 -179.5708 122.9846 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0433 179.8972 -178.9976 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.757 -0.387 -57.8081 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4036 98.5366 118.5184 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.8204 -80.6471 -60.6888 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9993 -115.0608 -120.4073 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6829 122.0911 119.5964 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6829 -122.0911 -119.5964 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3178 122.8481 119.9964 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9993 115.0608 120.4073 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3178 -122.8481 -119.9964 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4036 -98.5366 -118.5184 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8204 80.6471 60.6888 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 0.920989 0.723880 2.663922 2 6 0 0.276758 1.111271 1.460644 3 6 0 -0.806223 0.424220 0.853935 4 6 0 0.967956 -0.142143 -0.745340 5 6 0 1.720025 0.650544 0.159659 6 6 0 2.695168 0.157517 1.064646 7 1 0 1.385923 1.468113 3.316017 8 1 0 0.652328 2.002939 0.954625 9 1 0 1.524090 1.724650 0.168805 10 1 0 2.928070 -0.910608 1.071618 11 1 0 3.536663 0.781543 1.377304 12 1 0 0.560940 -0.154960 3.205390 13 1 0 -1.541715 0.960187 0.248076 14 1 0 -1.217859 -0.463570 1.341344 15 1 0 1.149271 -1.219218 -0.792428 16 1 0 0.609025 0.273616 -1.690638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418796 0.000000 3 C 2.519744 1.418796 0.000000 4 C 3.517850 2.629671 2.454824 0.000000 5 C 2.629671 1.996960 2.629671 1.418796 0.000000 6 C 2.454824 2.629671 3.517850 2.519744 1.418796 7 H 1.093287 2.190889 3.457899 4.388878 3.277597 8 H 2.151712 1.091869 2.151712 2.755155 1.897608 9 H 2.755155 1.897608 2.755155 2.151712 1.091869 10 H 3.038973 3.356902 3.971661 2.780993 2.174452 11 H 2.915555 3.277597 4.388878 3.457899 2.190889 12 H 1.093244 2.174452 2.780993 3.971661 3.356902 13 H 3.457899 2.190889 1.093287 2.915555 3.277597 14 H 2.780993 2.174452 1.093244 3.038973 3.356902 15 H 3.971661 3.356902 3.038973 1.093244 2.174452 16 H 4.388878 3.277597 2.915555 1.093287 2.190889 6 7 8 9 10 6 C 0.000000 7 H 2.915555 0.000000 8 H 2.755155 2.529895 0.000000 9 H 2.151712 3.160672 1.206203 0.000000 10 H 1.093244 3.615779 3.698843 3.119426 0.000000 11 H 1.093287 2.975848 3.160672 2.529895 1.824062 12 H 3.038973 1.824062 3.119426 3.698843 3.275254 13 H 4.388878 4.270986 2.529895 3.160672 4.914985 14 H 3.971661 3.796106 3.119426 3.698843 4.178675 15 H 2.780993 4.914985 3.698843 3.119426 2.595002 16 H 3.457899 5.205477 3.160672 2.529895 3.796106 11 12 13 14 15 11 H 0.000000 12 H 3.615779 0.000000 13 H 5.205477 3.796106 0.000000 14 H 4.914985 2.595002 1.824062 0.000000 15 H 3.796106 4.178675 3.615779 3.275254 0.000000 16 H 4.270986 4.914985 2.975848 3.615779 1.824062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259872 -1.227412 0.194368 2 6 0 0.000000 -0.998480 -0.416612 3 6 0 1.259872 -1.227412 0.194368 4 6 0 1.259872 1.227412 0.194368 5 6 0 0.000000 0.998480 -0.416612 6 6 0 -1.259872 1.227412 0.194368 7 1 0 -2.135493 -1.487924 -0.406213 8 1 0 0.000000 -0.603102 -1.434381 9 1 0 0.000000 0.603102 -1.434381 10 1 0 -1.297501 1.637627 1.207033 11 1 0 -2.135493 1.487924 -0.406213 12 1 0 -1.297501 -1.637627 1.207033 13 1 0 2.135493 -1.487924 -0.406213 14 1 0 1.297501 -1.637627 1.207033 15 1 0 1.297501 1.637627 1.207033 16 1 0 2.135493 1.487924 -0.406213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2820271 3.7891980 2.3175032 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 226.4890529694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.415237729 A.U. after 11 cycles Convg = 0.4779D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17900 -11.17797 -11.17687 -11.17649 -11.17598 Alpha occ. eigenvalues -- -11.17571 -1.10850 -1.01519 -0.92286 -0.87823 Alpha occ. eigenvalues -- -0.82510 -0.70974 -0.66417 -0.60746 -0.60205 Alpha occ. eigenvalues -- -0.56707 -0.53988 -0.53475 -0.51162 -0.48769 Alpha occ. eigenvalues -- -0.44076 -0.26342 -0.25369 Alpha virt. eigenvalues -- 0.09409 0.11095 0.23671 0.29293 0.30375 Alpha virt. eigenvalues -- 0.31647 0.34691 0.34776 0.35831 0.35949 Alpha virt. eigenvalues -- 0.36750 0.39201 0.49025 0.50450 0.54148 Alpha virt. eigenvalues -- 0.58116 0.62198 0.83044 0.86460 0.94837 Alpha virt. eigenvalues -- 0.97400 0.97794 1.02918 1.04004 1.04070 Alpha virt. eigenvalues -- 1.04514 1.04799 1.10766 1.14831 1.21639 Alpha virt. eigenvalues -- 1.24730 1.24824 1.25180 1.30236 1.30922 Alpha virt. eigenvalues -- 1.34836 1.34969 1.35675 1.35688 1.36934 Alpha virt. eigenvalues -- 1.43312 1.45555 1.59685 1.61466 1.76080 Alpha virt. eigenvalues -- 1.76566 1.76836 2.05930 2.11156 2.31854 Alpha virt. eigenvalues -- 2.95104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257907 0.466097 -0.071119 -0.003855 -0.054716 0.034692 2 C 0.466097 5.855062 0.466097 -0.054716 -0.509120 -0.054716 3 C -0.071119 0.466097 5.257907 0.034692 -0.054716 -0.003855 4 C -0.003855 -0.054716 0.034692 5.257907 0.466097 -0.071119 5 C -0.054716 -0.509120 -0.054716 0.466097 5.855062 0.466097 6 C 0.034692 -0.054716 -0.003855 -0.071119 0.466097 5.257907 7 H 0.389087 -0.047376 0.001847 -0.000017 0.000635 -0.001288 8 H -0.045215 0.424353 -0.045215 0.002260 -0.053602 0.002260 9 H 0.002260 -0.053602 0.002260 -0.045215 0.424353 -0.045215 10 H -0.000577 0.001058 0.000114 0.000242 -0.052110 0.392786 11 H -0.001288 0.000635 -0.000017 0.001847 -0.047376 0.389087 12 H 0.392786 -0.052110 0.000242 0.000114 0.001058 -0.000577 13 H 0.001847 -0.047376 0.389087 -0.001288 0.000635 -0.000017 14 H 0.000242 -0.052110 0.392786 -0.000577 0.001058 0.000114 15 H 0.000114 0.001058 -0.000577 0.392786 -0.052110 0.000242 16 H -0.000017 0.000635 -0.001288 0.389087 -0.047376 0.001847 7 8 9 10 11 12 1 C 0.389087 -0.045215 0.002260 -0.000577 -0.001288 0.392786 2 C -0.047376 0.424353 -0.053602 0.001058 0.000635 -0.052110 3 C 0.001847 -0.045215 0.002260 0.000114 -0.000017 0.000242 4 C -0.000017 0.002260 -0.045215 0.000242 0.001847 0.000114 5 C 0.000635 -0.053602 0.424353 -0.052110 -0.047376 0.001058 6 C -0.001288 0.002260 -0.045215 0.392786 0.389087 -0.000577 7 H 0.470732 -0.001333 0.000146 0.000008 -0.000105 -0.026045 8 H -0.001333 0.504876 -0.030737 -0.000106 0.000146 0.002069 9 H 0.000146 -0.030737 0.504876 0.002069 -0.001333 -0.000106 10 H 0.000008 -0.000106 0.002069 0.474425 -0.026045 -0.000151 11 H -0.000105 0.000146 -0.001333 -0.026045 0.470732 0.000008 12 H -0.026045 0.002069 -0.000106 -0.000151 0.000008 0.474425 13 H -0.000048 -0.001333 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 -0.001333 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000242 0.000114 -0.000017 2 C -0.047376 -0.052110 0.001058 0.000635 3 C 0.389087 0.392786 -0.000577 -0.001288 4 C -0.001288 -0.000577 0.392786 0.389087 5 C 0.000635 0.001058 -0.052110 -0.047376 6 C -0.000017 0.000114 0.000242 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001333 0.002069 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002069 -0.001333 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 0.470732 -0.026045 0.000008 -0.000105 14 H -0.026045 0.474425 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474425 -0.026045 16 H -0.000105 0.000008 -0.026045 0.470732 Mulliken atomic charges: 1 1 C -0.368246 2 C -0.343870 3 C -0.368246 4 C -0.368246 5 C -0.343870 6 C -0.368246 7 H 0.213748 8 H 0.239468 9 H 0.239468 10 H 0.206699 11 H 0.213748 12 H 0.206699 13 H 0.213748 14 H 0.206699 15 H 0.206699 16 H 0.213748 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052201 2 C -0.104402 3 C 0.052201 4 C 0.052201 5 C -0.104402 6 C 0.052201 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.9827 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= -37.0268 YY= -42.8052 ZZ= -36.9787 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9101 YY= -3.8683 ZZ= 1.9582 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2380 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4505 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7335 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5207 YYYY= -427.5188 ZZZZ= -91.5362 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0074 XXZZ= -72.5101 YYZZ= -76.9812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264890529694D+02 E-N=-9.906396329095D+02 KE= 2.308194252729D+02 Symmetry A1 KE= 7.409953119223D+01 Symmetry A2 KE= 3.948650825664D+01 Symmetry B1 KE= 4.080023630884D+01 Symmetry B2 KE= 7.643314951518D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033188579 0.009792865 -0.023993044 2 6 -0.120877916 0.018006241 0.112368802 3 6 0.020031307 0.019026176 0.031777344 4 6 0.035374526 0.014128231 0.017946704 5 6 0.117223076 -0.058001633 -0.102259493 6 6 -0.017845360 0.004894921 -0.037823684 7 1 0.006344502 -0.008832566 -0.018761046 8 1 -0.056761222 0.001547066 0.053909276 9 1 0.053818222 -0.033752696 -0.045768922 10 1 -0.009702722 0.011500682 0.002269688 11 1 -0.020896225 -0.000136635 0.005794210 12 1 0.006406245 0.006358291 -0.012251210 13 1 0.020297823 -0.006411754 -0.004139027 14 1 0.011414098 0.007227122 -0.007003362 15 1 -0.004694870 0.012369513 0.007517536 16 1 -0.006942904 0.002284177 0.020416229 ------------------------------------------------------------------- Cartesian Forces: Max 0.120877916 RMS 0.040126148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101236554 RMS 0.036712260 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05067 0.01780 0.01840 0.01840 0.03201 Eigenvalues --- 0.03253 0.03712 0.03863 0.04988 0.04988 Eigenvalues --- 0.05027 0.00732 0.05115 0.06021 0.07400 Eigenvalues --- 0.07571 0.07668 0.08139 0.08356 0.08819 Eigenvalues --- 0.08820 0.10058 0.10187 0.12546 0.15994 Eigenvalues --- 0.15999 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.38208 0.40621 Eigenvalues --- 0.41943 0.426421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05455 0.00411 0.00302 -0.05455 0.00000 R6 R7 R8 R9 R10 1 0.57845 -0.00411 -0.00302 -0.05455 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05455 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57845 -0.02572 -0.02438 -0.02795 0.00000 A5 A6 A7 A8 A9 1 -0.00946 0.00946 -0.11263 0.02572 0.02438 A10 A11 A12 A13 A14 1 -0.04003 -0.00003 0.02795 -0.11263 -0.00003 A15 A16 A17 A18 A19 1 -0.04003 0.02438 0.02572 0.02795 0.00000 A20 A21 A22 A23 A24 1 0.00946 -0.00946 -0.02438 -0.02572 -0.02795 A25 A26 A27 A28 A29 1 0.11263 0.04003 0.00003 0.11263 0.00003 A30 D1 D2 D3 D4 1 0.04003 0.16849 0.16843 -0.00459 -0.00466 D5 D6 D7 D8 D9 1 0.05535 0.16849 -0.00459 0.05528 0.16843 D10 D11 D12 D13 D14 1 -0.00466 0.00000 -0.01554 -0.00714 0.00714 D15 D16 D17 D18 D19 1 -0.00840 0.00000 0.01554 0.00000 0.00840 D20 D21 D22 D23 D24 1 -0.05535 -0.05528 0.00459 0.00466 -0.16849 D25 D26 D27 D28 D29 1 -0.16843 0.00459 -0.16849 0.00466 -0.16843 D30 D31 D32 D33 D34 1 0.05535 0.05528 0.00000 -0.01554 -0.00714 D35 D36 D37 D38 D39 1 0.00714 -0.00840 0.00000 0.01554 0.00000 D40 D41 D42 1 0.00840 -0.05535 -0.05528 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05455 0.05455 0.00000 0.05067 2 R2 0.00411 0.00411 0.00000 0.01780 3 R3 0.00302 0.00302 -0.03452 0.01840 4 R4 -0.05455 -0.05455 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07023 0.03201 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00411 -0.00411 0.00000 0.03712 8 R8 -0.00302 -0.00302 0.07159 0.03863 9 R9 -0.05455 -0.05455 0.00000 0.04988 10 R10 -0.00302 -0.00302 0.00835 0.04988 11 R11 -0.00411 -0.00411 0.00000 0.05027 12 R12 0.05455 0.05455 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05115 14 R14 0.00302 0.00302 0.00000 0.06021 15 R15 0.00411 0.00411 0.00000 0.07400 16 R16 -0.57845 -0.57845 0.00394 0.07571 17 A1 -0.02572 -0.02572 0.00000 0.07668 18 A2 -0.02438 -0.02438 0.00000 0.08139 19 A3 -0.02795 -0.02795 -0.00665 0.08356 20 A4 0.00000 0.00000 0.00000 0.08819 21 A5 -0.00946 -0.00946 0.00000 0.08820 22 A6 0.00946 0.00946 0.00000 0.10058 23 A7 -0.11263 -0.11263 -0.08472 0.10187 24 A8 0.02572 0.02572 0.00000 0.12546 25 A9 0.02438 0.02438 0.00000 0.15994 26 A10 -0.04003 -0.04003 0.00000 0.15999 27 A11 -0.00003 -0.00003 0.00000 0.17461 28 A12 0.02795 0.02795 0.06526 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 -0.00003 -0.00003 -0.00453 0.34436 31 A15 -0.04003 -0.04003 -0.00306 0.34436 32 A16 0.02438 0.02438 -0.01344 0.34436 33 A17 0.02572 0.02572 0.00000 0.34440 34 A18 0.02795 0.02795 -0.01295 0.34440 35 A19 0.00000 0.00000 -0.00258 0.34440 36 A20 0.00946 0.00946 -0.00150 0.34440 37 A21 -0.00946 -0.00946 -0.03029 0.34598 38 A22 -0.02438 -0.02438 -0.00421 0.34598 39 A23 -0.02572 -0.02572 0.00000 0.38208 40 A24 -0.02795 -0.02795 0.00000 0.40621 41 A25 0.11263 0.11263 0.00000 0.41943 42 A26 0.04003 0.04003 -0.07426 0.42642 43 A27 0.00003 0.00003 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00003 0.00003 0.000001000.00000 46 A30 0.04003 0.04003 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16843 0.16843 0.000001000.00000 49 D3 -0.00459 -0.00459 0.000001000.00000 50 D4 -0.00466 -0.00466 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00459 -0.00459 0.000001000.00000 54 D8 0.05528 0.05528 0.000001000.00000 55 D9 0.16843 0.16843 0.000001000.00000 56 D10 -0.00466 -0.00466 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01554 -0.01554 0.000001000.00000 59 D13 -0.00714 -0.00714 0.000001000.00000 60 D14 0.00714 0.00714 0.000001000.00000 61 D15 -0.00840 -0.00840 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01554 0.01554 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00840 0.00840 0.000001000.00000 66 D20 -0.05535 -0.05535 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.00459 0.00459 0.000001000.00000 69 D23 0.00466 0.00466 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16843 -0.16843 0.000001000.00000 72 D26 0.00459 0.00459 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00466 0.00466 0.000001000.00000 75 D29 -0.16843 -0.16843 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 -0.01554 -0.01554 0.000001000.00000 80 D34 -0.00714 -0.00714 0.000001000.00000 81 D35 0.00714 0.00714 0.000001000.00000 82 D36 -0.00840 -0.00840 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01554 0.01554 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00840 0.00840 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05528 -0.05528 0.000001000.00000 RFO step: Lambda0=5.066957451D-02 Lambda=-1.27152646D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05350851 RMS(Int)= 0.00130589 Iteration 2 RMS(Cart)= 0.00168546 RMS(Int)= 0.00026923 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00026923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68114 -0.07426 0.00000 -0.02520 -0.02521 2.65593 R2 2.06601 -0.01450 0.00000 -0.00578 -0.00578 2.06023 R3 2.06593 -0.01329 0.00000 -0.00530 -0.00530 2.06064 R4 2.68114 -0.07426 0.00000 -0.02521 -0.02521 2.65593 R5 2.06333 -0.04324 0.00000 -0.01718 -0.01718 2.04616 R6 4.63895 0.10124 0.00000 0.11481 0.11469 4.75363 R7 2.06601 -0.01450 0.00000 -0.00578 -0.00578 2.06023 R8 2.06593 -0.01329 0.00000 -0.00530 -0.00530 2.06064 R9 2.68114 -0.07426 0.00000 -0.02521 -0.02521 2.65593 R10 2.06593 -0.01329 0.00000 -0.00530 -0.00530 2.06064 R11 2.06601 -0.01450 0.00000 -0.00578 -0.00578 2.06023 R12 2.68114 -0.07426 0.00000 -0.02520 -0.02521 2.65593 R13 2.06333 -0.04324 0.00000 -0.01718 -0.01718 2.04616 R14 2.06593 -0.01329 0.00000 -0.00530 -0.00530 2.06064 R15 2.06601 -0.01450 0.00000 -0.00578 -0.00578 2.06023 R16 4.63895 0.10124 0.00000 0.11469 0.11469 4.75363 A1 2.10957 -0.00611 0.00000 -0.00456 -0.00498 2.10459 A2 2.08289 -0.00965 0.00000 -0.00659 -0.00596 2.07692 A3 1.97346 0.01238 0.00000 0.00671 0.00656 1.98002 A4 2.18590 0.06008 0.00000 0.02752 0.02762 2.21352 A5 2.04861 -0.03017 0.00000 -0.01389 -0.01406 2.03455 A6 2.04861 -0.03017 0.00000 -0.01389 -0.01406 2.03455 A7 1.40873 0.04587 0.00000 0.03924 0.03876 1.44749 A8 2.10957 -0.00611 0.00000 -0.00455 -0.00498 2.10459 A9 2.08289 -0.00965 0.00000 -0.00658 -0.00596 2.07692 A10 1.81139 0.01330 0.00000 0.01033 0.01065 1.82204 A11 1.95544 -0.05512 0.00000 -0.04230 -0.04225 1.91318 A12 1.97346 0.01238 0.00000 0.00672 0.00656 1.98002 A13 1.40873 0.04587 0.00000 0.03924 0.03876 1.44749 A14 1.95544 -0.05512 0.00000 -0.04230 -0.04225 1.91318 A15 1.81139 0.01330 0.00000 0.01033 0.01065 1.82204 A16 2.08289 -0.00965 0.00000 -0.00658 -0.00596 2.07692 A17 2.10957 -0.00611 0.00000 -0.00455 -0.00498 2.10459 A18 1.97346 0.01238 0.00000 0.00672 0.00656 1.98002 A19 2.18590 0.06008 0.00000 0.02752 0.02762 2.21352 A20 2.04861 -0.03017 0.00000 -0.01389 -0.01406 2.03455 A21 2.04861 -0.03017 0.00000 -0.01389 -0.01406 2.03455 A22 2.08289 -0.00965 0.00000 -0.00659 -0.00596 2.07692 A23 2.10957 -0.00611 0.00000 -0.00456 -0.00498 2.10459 A24 1.97346 0.01238 0.00000 0.00671 0.00656 1.98002 A25 1.40873 0.04587 0.00000 0.03927 0.03876 1.44749 A26 1.81139 0.01330 0.00000 0.01034 0.01065 1.82204 A27 1.95544 -0.05512 0.00000 -0.04230 -0.04225 1.91318 A28 1.40873 0.04587 0.00000 0.03927 0.03876 1.44749 A29 1.95544 -0.05512 0.00000 -0.04230 -0.04225 1.91318 A30 1.81139 0.01330 0.00000 0.01034 0.01065 1.82204 D1 -2.63578 -0.02903 0.00000 -0.03582 -0.03608 -2.67186 D2 0.51936 -0.00471 0.00000 -0.01165 -0.01175 0.50761 D3 -0.03024 -0.03253 0.00000 -0.04320 -0.04326 -0.07350 D4 3.12490 -0.00821 0.00000 -0.01904 -0.01893 3.10596 D5 -1.89200 0.07138 0.00000 0.07082 0.07097 -1.82103 D6 2.63578 0.02903 0.00000 0.03585 0.03608 2.67186 D7 0.03024 0.03253 0.00000 0.04320 0.04326 0.07350 D8 1.23605 0.04705 0.00000 0.04665 0.04665 1.28270 D9 -0.51936 0.00471 0.00000 0.01169 0.01175 -0.50761 D10 -3.12490 0.00821 0.00000 0.01904 0.01893 -3.10596 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05948 0.00497 0.00000 0.00620 0.00564 2.06511 D13 -2.08886 -0.00173 0.00000 -0.00223 -0.00265 -2.09151 D14 2.08886 0.00173 0.00000 0.00223 0.00265 2.09151 D15 -2.13485 0.00670 0.00000 0.00844 0.00829 -2.12656 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05948 -0.00497 0.00000 -0.00620 -0.00564 -2.06511 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13485 -0.00670 0.00000 -0.00844 -0.00829 2.12656 D20 1.89200 -0.07138 0.00000 -0.07082 -0.07097 1.82103 D21 -1.23605 -0.04705 0.00000 -0.04665 -0.04665 -1.28270 D22 -0.03024 -0.03253 0.00000 -0.04320 -0.04326 -0.07350 D23 3.12490 -0.00821 0.00000 -0.01904 -0.01893 3.10596 D24 -2.63578 -0.02903 0.00000 -0.03585 -0.03608 -2.67186 D25 0.51936 -0.00471 0.00000 -0.01169 -0.01175 0.50761 D26 0.03024 0.03253 0.00000 0.04320 0.04326 0.07350 D27 2.63578 0.02903 0.00000 0.03582 0.03608 2.67186 D28 -3.12490 0.00821 0.00000 0.01904 0.01893 -3.10596 D29 -0.51936 0.00471 0.00000 0.01165 0.01175 -0.50761 D30 1.89200 -0.07138 0.00000 -0.07080 -0.07097 1.82103 D31 -1.23605 -0.04705 0.00000 -0.04664 -0.04665 -1.28270 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05948 -0.00497 0.00000 -0.00621 -0.00564 -2.06511 D34 2.08886 0.00173 0.00000 0.00223 0.00265 2.09151 D35 -2.08886 -0.00173 0.00000 -0.00223 -0.00265 -2.09151 D36 2.13485 -0.00670 0.00000 -0.00844 -0.00829 2.12656 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05948 0.00497 0.00000 0.00621 0.00564 2.06511 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13485 0.00670 0.00000 0.00844 0.00829 -2.12656 D41 -1.89200 0.07138 0.00000 0.07080 0.07097 -1.82103 D42 1.23605 0.04705 0.00000 0.04664 0.04665 1.28270 Item Value Threshold Converged? Maximum Force 0.101237 0.000450 NO RMS Force 0.036712 0.000300 NO Maximum Displacement 0.205468 0.001800 NO RMS Displacement 0.053927 0.001200 NO Predicted change in Energy=-9.231441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897331 0.734430 2.680520 2 6 0 0.214116 1.129163 1.517459 3 6 0 -0.825714 0.435492 0.874900 4 6 0 0.992329 -0.144873 -0.763915 5 6 0 1.782293 0.628561 0.103878 6 6 0 2.715374 0.154064 1.041705 7 1 0 1.350964 1.477646 3.336602 8 1 0 0.545458 2.047522 1.049227 9 1 0 1.632819 1.700409 0.069061 10 1 0 2.921658 -0.915711 1.087446 11 1 0 3.560788 0.772214 1.344629 12 1 0 0.574429 -0.166416 3.203278 13 1 0 -1.565648 0.971633 0.280216 14 1 0 -1.213099 -0.476540 1.330085 15 1 0 1.134130 -1.225835 -0.785747 16 1 0 0.644177 0.266200 -1.711758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405456 0.000000 3 C 2.513665 1.405456 0.000000 4 C 3.556168 2.726436 2.515515 0.000000 5 C 2.726436 2.169792 2.726436 1.405456 0.000000 6 C 2.515515 2.726436 3.556168 2.513665 1.405456 7 H 1.090228 2.173280 3.447316 4.424413 3.370089 8 H 2.123474 1.082780 2.123474 2.879891 2.106394 9 H 2.879891 2.106394 2.879891 2.123474 1.082780 10 H 3.059207 3.420117 3.989201 2.782811 2.156463 11 H 2.979939 3.370089 4.424413 3.447316 2.173280 12 H 1.090442 2.156463 2.782811 3.989201 3.420117 13 H 3.447316 2.173280 1.090228 2.979939 3.370089 14 H 2.782811 2.156463 1.090442 3.059207 3.420117 15 H 3.989201 3.420117 3.059207 1.090442 2.156463 16 H 4.424413 3.370089 2.979939 1.090228 2.173280 6 7 8 9 10 6 C 0.000000 7 H 2.979939 0.000000 8 H 2.879891 2.491121 0.000000 9 H 2.123474 3.287231 1.504515 0.000000 10 H 1.090442 3.640596 3.798491 3.089060 0.000000 11 H 1.090228 3.057600 3.287231 2.491121 1.823107 12 H 3.059207 1.823107 3.089060 3.798491 3.247718 13 H 4.424413 4.254899 2.491121 3.287231 4.934531 14 H 3.989201 3.797285 3.089060 3.798491 4.165088 15 H 2.782811 4.934531 3.798491 3.089060 2.607736 16 H 3.447316 5.239569 3.287231 2.491121 3.797285 11 12 13 14 15 11 H 0.000000 12 H 3.640596 0.000000 13 H 5.239569 3.797285 0.000000 14 H 4.934531 2.607736 1.823107 0.000000 15 H 3.797285 4.165088 3.640596 3.247718 0.000000 16 H 4.254899 4.934531 3.057600 3.640596 1.823107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256833 1.257758 0.191618 2 6 0 0.000000 1.084896 -0.413194 3 6 0 -1.256833 1.257758 0.191618 4 6 0 -1.256833 -1.257758 0.191618 5 6 0 0.000000 -1.084896 -0.413194 6 6 0 1.256833 -1.257758 0.191618 7 1 0 2.127450 1.528800 -0.406009 8 1 0 0.000000 0.752258 -1.443614 9 1 0 0.000000 -0.752258 -1.443614 10 1 0 1.303868 -1.623859 1.217689 11 1 0 2.127450 -1.528800 -0.406009 12 1 0 1.303868 1.623859 1.217689 13 1 0 -2.127450 1.528800 -0.406009 14 1 0 -1.303868 1.623859 1.217689 15 1 0 -1.303868 -1.623859 1.217689 16 1 0 -2.127450 -1.528800 -0.406009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2966160 3.5571092 2.2332634 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 224.0612766868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.486142499 A.U. after 12 cycles Convg = 0.3271D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025278713 0.002977178 -0.020521143 2 6 -0.075376253 0.010163918 0.070246400 3 6 0.018200115 0.010520478 0.025041358 4 6 0.026276549 0.007942275 0.017761122 5 6 0.072908192 -0.037172236 -0.063419728 6 6 -0.017202278 0.000398976 -0.027801379 7 1 0.007080921 -0.007824299 -0.017031182 8 1 -0.026468297 0.000358038 0.025198567 9 1 0.025031420 -0.016081977 -0.021224156 10 1 -0.007457895 0.009849872 0.002750771 11 1 -0.018963881 0.000489862 0.006446046 12 1 0.006208447 0.005487229 -0.009568302 13 1 0.018474280 -0.005847624 -0.005091809 14 1 0.008902128 0.005954566 -0.006745530 15 1 -0.004764213 0.010317208 0.005573544 16 1 -0.007570521 0.002466537 0.018385419 ------------------------------------------------------------------- Cartesian Forces: Max 0.075376253 RMS 0.025262250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050809808 RMS 0.020251554 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05083 0.01804 0.01844 0.02027 0.03187 Eigenvalues --- 0.03348 0.04013 0.00687 0.05179 0.05248 Eigenvalues --- 0.05253 0.05357 0.06036 0.07072 0.07340 Eigenvalues --- 0.07734 0.07784 0.07987 0.08390 0.08495 Eigenvalues --- 0.08595 0.10177 0.12275 0.15985 0.15989 Eigenvalues --- 0.16724 0.17643 0.32948 0.34423 0.34433 Eigenvalues --- 0.34436 0.34436 0.34439 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.38428 0.40678 0.40724 Eigenvalues --- 0.42040 0.633721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05458 0.00411 0.00302 -0.05458 0.00000 R6 R7 R8 R9 R10 1 0.57936 -0.00411 -0.00302 -0.05458 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05458 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57936 -0.02902 -0.02300 -0.02788 0.00000 A5 A6 A7 A8 A9 1 -0.00937 0.00937 -0.11245 0.02902 0.02300 A10 A11 A12 A13 A14 1 -0.04173 0.00042 0.02788 -0.11245 0.00042 A15 A16 A17 A18 A19 1 -0.04173 0.02300 0.02902 0.02788 0.00000 A20 A21 A22 A23 A24 1 0.00937 -0.00937 -0.02300 -0.02902 -0.02788 A25 A26 A27 A28 A29 1 0.11245 0.04173 -0.00042 0.11245 -0.00042 A30 D1 D2 D3 D4 1 0.04173 0.16784 0.16767 -0.00479 -0.00497 D5 D6 D7 D8 D9 1 0.05453 0.16784 -0.00479 0.05435 0.16767 D10 D11 D12 D13 D14 1 -0.00497 0.00000 -0.01356 -0.00450 0.00450 D15 D16 D17 D18 D19 1 -0.00905 0.00000 0.01356 0.00000 0.00905 D20 D21 D22 D23 D24 1 -0.05453 -0.05435 0.00479 0.00497 -0.16784 D25 D26 D27 D28 D29 1 -0.16767 0.00479 -0.16784 0.00497 -0.16767 D30 D31 D32 D33 D34 1 0.05453 0.05435 0.00000 -0.01356 -0.00450 D35 D36 D37 D38 D39 1 0.00450 -0.00905 0.00000 0.01356 0.00000 D40 D41 D42 1 0.00905 -0.05453 -0.05435 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05458 0.05458 0.00000 0.05083 2 R2 0.00411 0.00411 0.00000 0.01804 3 R3 0.00302 0.00302 0.00000 0.01844 4 R4 -0.05458 -0.05458 0.00278 0.02027 5 R5 0.00000 0.00000 0.00000 0.03187 6 R6 0.57936 0.57936 -0.01454 0.03348 7 R7 -0.00411 -0.00411 0.00000 0.04013 8 R8 -0.00302 -0.00302 0.00000 0.00687 9 R9 -0.05458 -0.05458 0.01407 0.05179 10 R10 -0.00302 -0.00302 0.00000 0.05248 11 R11 -0.00411 -0.00411 0.00000 0.05253 12 R12 0.05458 0.05458 0.00000 0.05357 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00302 0.00302 0.00542 0.07072 15 R15 0.00411 0.00411 0.00000 0.07340 16 R16 -0.57936 -0.57936 -0.00359 0.07734 17 A1 -0.02902 -0.02902 0.00000 0.07784 18 A2 -0.02300 -0.02300 0.00000 0.07987 19 A3 -0.02788 -0.02788 0.01102 0.08390 20 A4 0.00000 0.00000 0.00000 0.08495 21 A5 -0.00937 -0.00937 0.00000 0.08595 22 A6 0.00937 0.00937 0.00000 0.10177 23 A7 -0.11245 -0.11245 0.00000 0.12275 24 A8 0.02902 0.02902 0.00000 0.15985 25 A9 0.02300 0.02300 0.00000 0.15989 26 A10 -0.04173 -0.04173 -0.02392 0.16724 27 A11 0.00042 0.00042 0.00000 0.17643 28 A12 0.02788 0.02788 0.00488 0.32948 29 A13 -0.11245 -0.11245 -0.01606 0.34423 30 A14 0.00042 0.00042 0.00000 0.34433 31 A15 -0.04173 -0.04173 0.00000 0.34436 32 A16 0.02300 0.02300 0.00000 0.34436 33 A17 0.02902 0.02902 -0.00253 0.34439 34 A18 0.02788 0.02788 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00937 0.00937 0.00000 0.34440 37 A21 -0.00937 -0.00937 0.00000 0.34598 38 A22 -0.02300 -0.02300 0.00000 0.38428 39 A23 -0.02902 -0.02902 -0.01978 0.40678 40 A24 -0.02788 -0.02788 0.00000 0.40724 41 A25 0.11245 0.11245 0.00000 0.42040 42 A26 0.04173 0.04173 0.08479 0.63372 43 A27 -0.00042 -0.00042 0.000001000.00000 44 A28 0.11245 0.11245 0.000001000.00000 45 A29 -0.00042 -0.00042 0.000001000.00000 46 A30 0.04173 0.04173 0.000001000.00000 47 D1 0.16784 0.16784 0.000001000.00000 48 D2 0.16767 0.16767 0.000001000.00000 49 D3 -0.00479 -0.00479 0.000001000.00000 50 D4 -0.00497 -0.00497 0.000001000.00000 51 D5 0.05453 0.05453 0.000001000.00000 52 D6 0.16784 0.16784 0.000001000.00000 53 D7 -0.00479 -0.00479 0.000001000.00000 54 D8 0.05435 0.05435 0.000001000.00000 55 D9 0.16767 0.16767 0.000001000.00000 56 D10 -0.00497 -0.00497 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01356 -0.01356 0.000001000.00000 59 D13 -0.00450 -0.00450 0.000001000.00000 60 D14 0.00450 0.00450 0.000001000.00000 61 D15 -0.00905 -0.00905 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01356 0.01356 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00905 0.00905 0.000001000.00000 66 D20 -0.05453 -0.05453 0.000001000.00000 67 D21 -0.05435 -0.05435 0.000001000.00000 68 D22 0.00479 0.00479 0.000001000.00000 69 D23 0.00497 0.00497 0.000001000.00000 70 D24 -0.16784 -0.16784 0.000001000.00000 71 D25 -0.16767 -0.16767 0.000001000.00000 72 D26 0.00479 0.00479 0.000001000.00000 73 D27 -0.16784 -0.16784 0.000001000.00000 74 D28 0.00497 0.00497 0.000001000.00000 75 D29 -0.16767 -0.16767 0.000001000.00000 76 D30 0.05453 0.05453 0.000001000.00000 77 D31 0.05435 0.05435 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01356 -0.01356 0.000001000.00000 80 D34 -0.00450 -0.00450 0.000001000.00000 81 D35 0.00450 0.00450 0.000001000.00000 82 D36 -0.00905 -0.00905 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01356 0.01356 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00905 0.00905 0.000001000.00000 87 D41 -0.05453 -0.05453 0.000001000.00000 88 D42 -0.05435 -0.05435 0.000001000.00000 RFO step: Lambda0=5.082509739D-02 Lambda=-2.36935276D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.03793758 RMS(Int)= 0.00115811 Iteration 2 RMS(Cart)= 0.00122507 RMS(Int)= 0.00048311 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00048311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65593 -0.05081 0.00000 -0.03234 -0.03235 2.62358 R2 2.06023 -0.01264 0.00000 -0.01338 -0.01338 2.04685 R3 2.06064 -0.01096 0.00000 -0.01095 -0.01095 2.04969 R4 2.65593 -0.05081 0.00000 -0.03236 -0.03235 2.62358 R5 2.04616 -0.01869 0.00000 0.00032 0.00032 2.04648 R6 4.75363 0.04722 0.00000 -0.00869 -0.00889 4.74474 R7 2.06023 -0.01264 0.00000 -0.01338 -0.01338 2.04685 R8 2.06064 -0.01096 0.00000 -0.01095 -0.01095 2.04969 R9 2.65593 -0.05081 0.00000 -0.03236 -0.03235 2.62358 R10 2.06064 -0.01096 0.00000 -0.01095 -0.01095 2.04969 R11 2.06023 -0.01264 0.00000 -0.01338 -0.01338 2.04685 R12 2.65593 -0.05081 0.00000 -0.03234 -0.03235 2.62358 R13 2.04616 -0.01869 0.00000 0.00032 0.00032 2.04648 R14 2.06064 -0.01096 0.00000 -0.01095 -0.01095 2.04969 R15 2.06023 -0.01264 0.00000 -0.01338 -0.01338 2.04685 R16 4.75363 0.04722 0.00000 -0.00889 -0.00889 4.74474 A1 2.10459 -0.00339 0.00000 0.00160 0.00165 2.10624 A2 2.07692 -0.00354 0.00000 0.00331 0.00338 2.08030 A3 1.98002 0.00801 0.00000 0.01400 0.01311 1.99313 A4 2.21352 0.02005 0.00000 -0.02977 -0.03068 2.18284 A5 2.03455 -0.01028 0.00000 0.01382 0.01327 2.04781 A6 2.03455 -0.01028 0.00000 0.01382 0.01327 2.04781 A7 1.44749 0.02237 0.00000 0.02974 0.03112 1.47861 A8 2.10459 -0.00339 0.00000 0.00161 0.00165 2.10624 A9 2.07692 -0.00354 0.00000 0.00332 0.00338 2.08030 A10 1.82204 0.00437 0.00000 -0.03100 -0.03184 1.79020 A11 1.91318 -0.03022 0.00000 -0.03554 -0.03604 1.87714 A12 1.98002 0.00801 0.00000 0.01401 0.01311 1.99313 A13 1.44749 0.02237 0.00000 0.02974 0.03112 1.47861 A14 1.91318 -0.03022 0.00000 -0.03554 -0.03604 1.87714 A15 1.82204 0.00437 0.00000 -0.03100 -0.03184 1.79020 A16 2.07692 -0.00354 0.00000 0.00332 0.00338 2.08030 A17 2.10459 -0.00339 0.00000 0.00161 0.00165 2.10624 A18 1.98002 0.00801 0.00000 0.01401 0.01311 1.99313 A19 2.21352 0.02005 0.00000 -0.02977 -0.03068 2.18284 A20 2.03455 -0.01028 0.00000 0.01382 0.01327 2.04781 A21 2.03455 -0.01028 0.00000 0.01382 0.01327 2.04781 A22 2.07692 -0.00354 0.00000 0.00331 0.00338 2.08030 A23 2.10459 -0.00339 0.00000 0.00160 0.00165 2.10624 A24 1.98002 0.00801 0.00000 0.01400 0.01311 1.99313 A25 1.44749 0.02237 0.00000 0.02978 0.03112 1.47861 A26 1.82204 0.00437 0.00000 -0.03099 -0.03184 1.79020 A27 1.91318 -0.03022 0.00000 -0.03554 -0.03604 1.87714 A28 1.44749 0.02237 0.00000 0.02978 0.03112 1.47861 A29 1.91318 -0.03022 0.00000 -0.03554 -0.03604 1.87714 A30 1.82204 0.00437 0.00000 -0.03099 -0.03184 1.79020 D1 -2.67186 -0.02246 0.00000 -0.09058 -0.09029 -2.76214 D2 0.50761 -0.00518 0.00000 -0.02083 -0.02078 0.48683 D3 -0.07350 -0.01781 0.00000 -0.04748 -0.04745 -0.12094 D4 3.10596 -0.00054 0.00000 0.02228 0.02206 3.12803 D5 -1.82103 0.04045 0.00000 0.07183 0.07143 -1.74960 D6 2.67186 0.02246 0.00000 0.09064 0.09029 2.76214 D7 0.07350 0.01781 0.00000 0.04747 0.04745 0.12094 D8 1.28270 0.02317 0.00000 0.00207 0.00192 1.28462 D9 -0.50761 0.00518 0.00000 0.02089 0.02078 -0.48683 D10 -3.10596 0.00054 0.00000 -0.02228 -0.02206 -3.12803 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06511 0.00225 0.00000 0.01176 0.01148 2.07659 D13 -2.09151 -0.00155 0.00000 -0.00821 -0.00793 -2.09945 D14 2.09151 0.00155 0.00000 0.00821 0.00793 2.09945 D15 -2.12656 0.00381 0.00000 0.01997 0.01941 -2.10714 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06511 -0.00225 0.00000 -0.01176 -0.01148 -2.07659 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12656 -0.00381 0.00000 -0.01997 -0.01941 2.10714 D20 1.82103 -0.04045 0.00000 -0.07183 -0.07143 1.74960 D21 -1.28270 -0.02317 0.00000 -0.00207 -0.00192 -1.28462 D22 -0.07350 -0.01781 0.00000 -0.04747 -0.04745 -0.12094 D23 3.10596 -0.00054 0.00000 0.02228 0.02206 3.12803 D24 -2.67186 -0.02246 0.00000 -0.09064 -0.09029 -2.76214 D25 0.50761 -0.00518 0.00000 -0.02089 -0.02078 0.48683 D26 0.07350 0.01781 0.00000 0.04748 0.04745 0.12094 D27 2.67186 0.02246 0.00000 0.09058 0.09029 2.76214 D28 -3.10596 0.00054 0.00000 -0.02228 -0.02206 -3.12803 D29 -0.50761 0.00518 0.00000 0.02083 0.02078 -0.48683 D30 1.82103 -0.04045 0.00000 -0.07181 -0.07143 1.74960 D31 -1.28270 -0.02317 0.00000 -0.00205 -0.00192 -1.28462 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06511 -0.00225 0.00000 -0.01176 -0.01148 -2.07659 D34 2.09151 0.00155 0.00000 0.00821 0.00793 2.09945 D35 -2.09151 -0.00155 0.00000 -0.00821 -0.00793 -2.09945 D36 2.12656 -0.00381 0.00000 -0.01998 -0.01941 2.10714 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06511 0.00225 0.00000 0.01176 0.01148 2.07659 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12656 0.00381 0.00000 0.01998 0.01941 -2.10714 D41 -1.82103 0.04045 0.00000 0.07181 0.07143 -1.74960 D42 1.28270 0.02317 0.00000 0.00205 0.00192 1.28462 Item Value Threshold Converged? Maximum Force 0.050810 0.000450 NO RMS Force 0.020252 0.000300 NO Maximum Displacement 0.104200 0.001800 NO RMS Displacement 0.038509 0.001200 NO Predicted change in Energy=-3.023004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882090 0.732932 2.660531 2 6 0 0.185436 1.162899 1.539242 3 6 0 -0.806703 0.439937 0.890804 4 6 0 1.007938 -0.139343 -0.744945 5 6 0 1.815338 0.642593 0.070021 6 6 0 2.696732 0.153652 1.024782 7 1 0 1.371826 1.444925 3.313547 8 1 0 0.505368 2.090210 1.080416 9 1 0 1.678217 1.715807 0.023190 10 1 0 2.866518 -0.915655 1.089724 11 1 0 3.527233 0.756864 1.370626 12 1 0 0.579057 -0.185439 3.151680 13 1 0 -1.536351 0.940374 0.265999 14 1 0 -1.158906 -0.486965 1.330427 15 1 0 1.128554 -1.217180 -0.731529 16 1 0 0.619056 0.252314 -1.676922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388340 0.000000 3 C 2.463697 1.388340 0.000000 4 C 3.517664 2.754969 2.510809 0.000000 5 C 2.754969 2.255196 2.754969 1.388340 0.000000 6 C 2.510809 2.754969 3.517664 2.463697 1.388340 7 H 1.083146 2.152955 3.409644 4.371919 3.370593 8 H 2.116811 1.082951 2.116811 2.924966 2.198298 9 H 2.924966 2.198298 2.924966 2.116811 1.082951 10 H 3.020467 3.422083 3.920427 2.724517 2.138437 11 H 2.942992 3.370593 4.371919 3.409644 2.152955 12 H 1.084648 2.138437 2.724517 3.920427 3.422083 13 H 3.409644 2.152955 1.083146 2.942992 3.370593 14 H 2.724517 2.138437 1.084648 3.020467 3.422083 15 H 3.920427 3.422083 3.020467 1.084648 2.138437 16 H 4.371919 3.370593 2.942992 1.083146 2.152955 6 7 8 9 10 6 C 0.000000 7 H 2.942992 0.000000 8 H 2.924966 2.480729 0.000000 9 H 2.116811 3.315675 1.622799 0.000000 10 H 1.084648 3.570970 3.822347 3.078010 0.000000 11 H 1.083146 2.982306 3.315675 2.480729 1.820101 12 H 3.020467 1.820101 3.078010 3.822347 3.165020 13 H 4.371919 4.242595 2.480729 3.315675 4.848569 14 H 3.920427 3.750942 3.078010 3.822347 4.055336 15 H 2.724517 4.848569 3.822347 3.078010 2.535429 16 H 3.409644 5.185919 3.315675 2.480729 3.750942 11 12 13 14 15 11 H 0.000000 12 H 3.570970 0.000000 13 H 5.185919 3.750942 0.000000 14 H 4.848569 2.535429 1.820101 0.000000 15 H 3.750942 4.055336 3.570970 3.165020 0.000000 16 H 4.242595 4.848569 2.982306 3.570970 1.820101 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231849 1.255404 0.195814 2 6 0 0.000000 1.127598 -0.431643 3 6 0 -1.231849 1.255404 0.195814 4 6 0 -1.231849 -1.255404 0.195814 5 6 0 0.000000 -1.127598 -0.431643 6 6 0 1.231849 -1.255404 0.195814 7 1 0 2.121297 1.491153 -0.375595 8 1 0 0.000000 0.811400 -1.467404 9 1 0 0.000000 -0.811400 -1.467404 10 1 0 1.267714 -1.582510 1.229341 11 1 0 2.121297 -1.491153 -0.375595 12 1 0 1.267714 1.582510 1.229341 13 1 0 -2.121297 1.491153 -0.375595 14 1 0 -1.267714 1.582510 1.229341 15 1 0 -1.267714 -1.582510 1.229341 16 1 0 -2.121297 -1.491153 -0.375595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035048 3.5129301 2.2560688 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 224.9983223103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.518100598 A.U. after 10 cycles Convg = 0.6153D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012090160 0.002666108 -0.013107934 2 6 -0.055197086 0.007378743 0.051451182 3 6 0.011745189 0.006801389 0.011869696 4 6 0.012921014 0.006426036 0.010809787 5 6 0.053378361 -0.027281293 -0.046420578 6 6 -0.010914335 0.002290755 -0.014167843 7 1 0.006983231 -0.005154284 -0.012397683 8 1 -0.020714859 -0.000393640 0.019832694 9 1 0.019470653 -0.013221874 -0.016391212 10 1 -0.005338067 0.006583780 0.002386143 11 1 -0.013705754 0.001450165 0.006251722 12 1 0.004681154 0.003385390 -0.006645354 13 1 0.013470110 -0.004028852 -0.005599928 14 1 0.006274323 0.003661795 -0.004975833 15 1 -0.003744897 0.006860185 0.004055663 16 1 -0.007218876 0.002575597 0.013049476 ------------------------------------------------------------------- Cartesian Forces: Max 0.055197086 RMS 0.018067373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032068943 RMS 0.014439817 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05046 0.01089 0.01814 0.01882 0.02303 Eigenvalues --- 0.03264 0.04115 0.00660 0.05058 0.05435 Eigenvalues --- 0.05455 0.05584 0.06047 0.07364 0.07479 Eigenvalues --- 0.07752 0.07906 0.07909 0.08136 0.08345 Eigenvalues --- 0.08449 0.10203 0.12224 0.15555 0.15904 Eigenvalues --- 0.15908 0.17494 0.32843 0.34433 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34481 0.34598 0.38513 0.40333 0.40629 Eigenvalues --- 0.42100 0.605091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05434 0.00411 0.00302 -0.05434 0.00000 R6 R7 R8 R9 R10 1 0.57775 -0.00411 -0.00302 -0.05434 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05434 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57775 -0.02740 -0.02071 -0.02577 0.00000 A5 A6 A7 A8 A9 1 -0.00932 0.00932 -0.11249 0.02740 0.02071 A10 A11 A12 A13 A14 1 -0.03987 -0.00089 0.02577 -0.11249 -0.00089 A15 A16 A17 A18 A19 1 -0.03987 0.02071 0.02740 0.02577 0.00000 A20 A21 A22 A23 A24 1 0.00932 -0.00932 -0.02071 -0.02740 -0.02577 A25 A26 A27 A28 A29 1 0.11249 0.03987 0.00089 0.11249 0.00089 A30 D1 D2 D3 D4 1 0.03987 0.16918 0.16866 -0.00447 -0.00499 D5 D6 D7 D8 D9 1 0.05754 0.16918 -0.00447 0.05702 0.16866 D10 D11 D12 D13 D14 1 -0.00499 0.00000 -0.01321 -0.00418 0.00418 D15 D16 D17 D18 D19 1 -0.00903 0.00000 0.01321 0.00000 0.00903 D20 D21 D22 D23 D24 1 -0.05754 -0.05702 0.00447 0.00499 -0.16918 D25 D26 D27 D28 D29 1 -0.16866 0.00447 -0.16918 0.00499 -0.16866 D30 D31 D32 D33 D34 1 0.05754 0.05702 0.00000 -0.01321 -0.00418 D35 D36 D37 D38 D39 1 0.00418 -0.00903 0.00000 0.01321 0.00000 D40 D41 D42 1 0.00903 -0.05754 -0.05702 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05434 0.05434 0.00000 0.05046 2 R2 0.00411 0.00411 -0.02177 0.01089 3 R3 0.00302 0.00302 0.00000 0.01814 4 R4 -0.05434 -0.05434 0.00000 0.01882 5 R5 0.00000 0.00000 0.00848 0.02303 6 R6 0.57775 0.57775 0.00000 0.03264 7 R7 -0.00411 -0.00411 0.00000 0.04115 8 R8 -0.00302 -0.00302 0.00000 0.00660 9 R9 -0.05434 -0.05434 0.01027 0.05058 10 R10 -0.00302 -0.00302 0.00000 0.05435 11 R11 -0.00411 -0.00411 0.00000 0.05455 12 R12 0.05434 0.05434 0.00000 0.05584 13 R13 0.00000 0.00000 0.00000 0.06047 14 R14 0.00302 0.00302 0.00000 0.07364 15 R15 0.00411 0.00411 0.00290 0.07479 16 R16 -0.57775 -0.57775 -0.00628 0.07752 17 A1 -0.02740 -0.02740 0.00000 0.07906 18 A2 -0.02071 -0.02071 0.00000 0.07909 19 A3 -0.02577 -0.02577 0.00576 0.08136 20 A4 0.00000 0.00000 0.00000 0.08345 21 A5 -0.00932 -0.00932 0.00000 0.08449 22 A6 0.00932 0.00932 0.00000 0.10203 23 A7 -0.11249 -0.11249 0.00000 0.12224 24 A8 0.02740 0.02740 -0.01817 0.15555 25 A9 0.02071 0.02071 0.00000 0.15904 26 A10 -0.03987 -0.03987 0.00000 0.15908 27 A11 -0.00089 -0.00089 0.00000 0.17494 28 A12 0.02577 0.02577 0.00421 0.32843 29 A13 -0.11249 -0.11249 -0.00321 0.34433 30 A14 -0.00089 -0.00089 0.00000 0.34433 31 A15 -0.03987 -0.03987 0.00000 0.34436 32 A16 0.02071 0.02071 0.00000 0.34436 33 A17 0.02740 0.02740 0.00000 0.34440 34 A18 0.02577 0.02577 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00932 0.00932 -0.00941 0.34481 37 A21 -0.00932 -0.00932 0.00000 0.34598 38 A22 -0.02071 -0.02071 0.00000 0.38513 39 A23 -0.02740 -0.02740 -0.00496 0.40333 40 A24 -0.02577 -0.02577 0.00000 0.40629 41 A25 0.11249 0.11249 0.00000 0.42100 42 A26 0.03987 0.03987 0.05817 0.60509 43 A27 0.00089 0.00089 0.000001000.00000 44 A28 0.11249 0.11249 0.000001000.00000 45 A29 0.00089 0.00089 0.000001000.00000 46 A30 0.03987 0.03987 0.000001000.00000 47 D1 0.16918 0.16918 0.000001000.00000 48 D2 0.16866 0.16866 0.000001000.00000 49 D3 -0.00447 -0.00447 0.000001000.00000 50 D4 -0.00499 -0.00499 0.000001000.00000 51 D5 0.05754 0.05754 0.000001000.00000 52 D6 0.16918 0.16918 0.000001000.00000 53 D7 -0.00447 -0.00447 0.000001000.00000 54 D8 0.05702 0.05702 0.000001000.00000 55 D9 0.16866 0.16866 0.000001000.00000 56 D10 -0.00499 -0.00499 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01321 -0.01321 0.000001000.00000 59 D13 -0.00418 -0.00418 0.000001000.00000 60 D14 0.00418 0.00418 0.000001000.00000 61 D15 -0.00903 -0.00903 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01321 0.01321 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00903 0.00903 0.000001000.00000 66 D20 -0.05754 -0.05754 0.000001000.00000 67 D21 -0.05702 -0.05702 0.000001000.00000 68 D22 0.00447 0.00447 0.000001000.00000 69 D23 0.00499 0.00499 0.000001000.00000 70 D24 -0.16918 -0.16918 0.000001000.00000 71 D25 -0.16866 -0.16866 0.000001000.00000 72 D26 0.00447 0.00447 0.000001000.00000 73 D27 -0.16918 -0.16918 0.000001000.00000 74 D28 0.00499 0.00499 0.000001000.00000 75 D29 -0.16866 -0.16866 0.000001000.00000 76 D30 0.05754 0.05754 0.000001000.00000 77 D31 0.05702 0.05702 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01321 -0.01321 0.000001000.00000 80 D34 -0.00418 -0.00418 0.000001000.00000 81 D35 0.00418 0.00418 0.000001000.00000 82 D36 -0.00903 -0.00903 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01321 0.01321 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00903 0.00903 0.000001000.00000 87 D41 -0.05754 -0.05754 0.000001000.00000 88 D42 -0.05702 -0.05702 0.000001000.00000 RFO step: Lambda0=5.045814869D-02 Lambda=-2.46162142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04214209 RMS(Int)= 0.00133608 Iteration 2 RMS(Cart)= 0.00147768 RMS(Int)= 0.00045846 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00045845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 -0.02931 0.00000 -0.00121 -0.00126 2.62233 R2 2.04685 -0.00771 0.00000 -0.00407 -0.00407 2.04278 R3 2.04969 -0.00718 0.00000 -0.00470 -0.00470 2.04499 R4 2.62358 -0.02931 0.00000 -0.00132 -0.00126 2.62233 R5 2.04648 -0.01486 0.00000 -0.00340 -0.00340 2.04308 R6 4.74474 0.03103 0.00000 -0.06651 -0.06768 4.67706 R7 2.04685 -0.00771 0.00000 -0.00408 -0.00407 2.04278 R8 2.04969 -0.00718 0.00000 -0.00470 -0.00470 2.04499 R9 2.62358 -0.02931 0.00000 -0.00132 -0.00126 2.62233 R10 2.04969 -0.00718 0.00000 -0.00470 -0.00470 2.04499 R11 2.04685 -0.00771 0.00000 -0.00408 -0.00407 2.04278 R12 2.62358 -0.02931 0.00000 -0.00121 -0.00126 2.62233 R13 2.04648 -0.01486 0.00000 -0.00340 -0.00340 2.04308 R14 2.04969 -0.00718 0.00000 -0.00470 -0.00470 2.04499 R15 2.04685 -0.00771 0.00000 -0.00407 -0.00407 2.04278 R16 4.74474 0.03103 0.00000 -0.06769 -0.06768 4.67706 A1 2.10624 -0.00199 0.00000 0.00592 0.00597 2.11221 A2 2.08030 -0.00238 0.00000 0.00014 0.00034 2.08064 A3 1.99313 0.00567 0.00000 0.00828 0.00746 2.00059 A4 2.18284 0.01353 0.00000 -0.02721 -0.02774 2.15510 A5 2.04781 -0.00736 0.00000 0.01125 0.01091 2.05872 A6 2.04781 -0.00736 0.00000 0.01127 0.01091 2.05872 A7 1.47861 0.01778 0.00000 0.03406 0.03558 1.51419 A8 2.10624 -0.00199 0.00000 0.00598 0.00597 2.11221 A9 2.08030 -0.00238 0.00000 0.00019 0.00034 2.08064 A10 1.79020 0.00273 0.00000 -0.02463 -0.02547 1.76474 A11 1.87714 -0.02420 0.00000 -0.03955 -0.04001 1.83714 A12 1.99313 0.00567 0.00000 0.00833 0.00746 2.00059 A13 1.47861 0.01778 0.00000 0.03406 0.03558 1.51419 A14 1.87714 -0.02420 0.00000 -0.03955 -0.04001 1.83714 A15 1.79020 0.00273 0.00000 -0.02463 -0.02547 1.76474 A16 2.08030 -0.00238 0.00000 0.00019 0.00034 2.08064 A17 2.10624 -0.00199 0.00000 0.00598 0.00597 2.11221 A18 1.99313 0.00567 0.00000 0.00833 0.00746 2.00059 A19 2.18284 0.01353 0.00000 -0.02721 -0.02774 2.15510 A20 2.04781 -0.00736 0.00000 0.01127 0.01091 2.05872 A21 2.04781 -0.00736 0.00000 0.01125 0.01091 2.05872 A22 2.08030 -0.00238 0.00000 0.00014 0.00034 2.08064 A23 2.10624 -0.00199 0.00000 0.00592 0.00597 2.11221 A24 1.99313 0.00567 0.00000 0.00828 0.00746 2.00059 A25 1.47861 0.01778 0.00000 0.03429 0.03558 1.51419 A26 1.79020 0.00273 0.00000 -0.02455 -0.02547 1.76474 A27 1.87714 -0.02420 0.00000 -0.03955 -0.04001 1.83714 A28 1.47861 0.01778 0.00000 0.03429 0.03558 1.51419 A29 1.87714 -0.02420 0.00000 -0.03955 -0.04001 1.83714 A30 1.79020 0.00273 0.00000 -0.02455 -0.02547 1.76474 D1 -2.76214 -0.01851 0.00000 -0.08161 -0.08147 -2.84362 D2 0.48683 -0.00453 0.00000 -0.02928 -0.02918 0.45765 D3 -0.12094 -0.01400 0.00000 -0.04700 -0.04720 -0.16815 D4 3.12803 -0.00002 0.00000 0.00533 0.00510 3.13313 D5 -1.74960 0.03207 0.00000 0.07344 0.07319 -1.67641 D6 2.76214 0.01851 0.00000 0.08196 0.08147 2.84362 D7 0.12094 0.01400 0.00000 0.04699 0.04720 0.16815 D8 1.28462 0.01809 0.00000 0.02111 0.02089 1.30550 D9 -0.48683 0.00453 0.00000 0.02962 0.02918 -0.45765 D10 -3.12803 0.00002 0.00000 -0.00534 -0.00510 -3.13313 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07659 0.00133 0.00000 0.00802 0.00770 2.08430 D13 -2.09945 -0.00166 0.00000 -0.01251 -0.01225 -2.11170 D14 2.09945 0.00166 0.00000 0.01251 0.01225 2.11170 D15 -2.10714 0.00299 0.00000 0.02053 0.01995 -2.08719 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07659 -0.00133 0.00000 -0.00802 -0.00770 -2.08430 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10714 -0.00299 0.00000 -0.02053 -0.01995 2.08719 D20 1.74960 -0.03207 0.00000 -0.07344 -0.07319 1.67641 D21 -1.28462 -0.01809 0.00000 -0.02111 -0.02089 -1.30550 D22 -0.12094 -0.01400 0.00000 -0.04699 -0.04720 -0.16815 D23 3.12803 -0.00002 0.00000 0.00534 0.00510 3.13313 D24 -2.76214 -0.01851 0.00000 -0.08196 -0.08147 -2.84362 D25 0.48683 -0.00453 0.00000 -0.02962 -0.02918 0.45765 D26 0.12094 0.01400 0.00000 0.04700 0.04720 0.16815 D27 2.76214 0.01851 0.00000 0.08161 0.08147 2.84362 D28 -3.12803 0.00002 0.00000 -0.00533 -0.00510 -3.13313 D29 -0.48683 0.00453 0.00000 0.02928 0.02918 -0.45765 D30 1.74960 -0.03207 0.00000 -0.07333 -0.07319 1.67641 D31 -1.28462 -0.01809 0.00000 -0.02099 -0.02089 -1.30550 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07659 -0.00133 0.00000 -0.00804 -0.00770 -2.08430 D34 2.09945 0.00166 0.00000 0.01250 0.01225 2.11170 D35 -2.09945 -0.00166 0.00000 -0.01250 -0.01225 -2.11170 D36 2.10714 -0.00299 0.00000 -0.02055 -0.01995 2.08719 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07659 0.00133 0.00000 0.00804 0.00770 2.08430 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10714 0.00299 0.00000 0.02055 0.01995 -2.08719 D41 -1.74960 0.03207 0.00000 0.07333 0.07319 -1.67641 D42 1.28462 0.01809 0.00000 0.02099 0.02089 1.30550 Item Value Threshold Converged? Maximum Force 0.032069 0.000450 NO RMS Force 0.014440 0.000300 NO Maximum Displacement 0.111037 0.001800 NO RMS Displacement 0.042620 0.001200 NO Predicted change in Energy=-2.060997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888623 0.729402 2.641538 2 6 0 0.165108 1.195914 1.553174 3 6 0 -0.787031 0.438687 0.885581 4 6 0 1.001724 -0.132329 -0.726833 5 6 0 1.840376 0.661126 0.043059 6 6 0 2.677378 0.158386 1.029124 7 1 0 1.409920 1.412037 3.297891 8 1 0 0.458696 2.140441 1.116638 9 1 0 1.731164 1.734237 -0.030386 10 1 0 2.807760 -0.912394 1.115767 11 1 0 3.499820 0.744888 1.414019 12 1 0 0.607294 -0.209950 3.099304 13 1 0 -1.513276 0.904882 0.234604 14 1 0 -1.101629 -0.506437 1.308482 15 1 0 1.098836 -1.208882 -0.675055 16 1 0 0.576624 0.237732 -1.649267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387675 0.000000 3 C 2.444528 1.387675 0.000000 4 C 3.478692 2.768138 2.474991 0.000000 5 C 2.768138 2.317966 2.768138 1.387675 0.000000 6 C 2.474991 2.768138 3.478692 2.444528 1.387675 7 H 1.080990 2.154136 3.404885 4.330138 3.367950 8 H 2.121601 1.081151 2.121601 2.976365 2.291284 9 H 2.976365 2.291284 2.976365 2.121601 1.081151 10 H 2.950688 3.408797 3.847197 2.695448 2.136001 11 H 2.885376 3.367950 4.330138 3.404885 2.154136 12 H 1.082163 2.136001 2.695448 3.847197 3.408797 13 H 3.404885 2.154136 1.080990 2.885376 3.367950 14 H 2.695448 2.136001 1.082163 2.950688 3.408797 15 H 3.847197 3.408797 2.950688 1.082163 2.136001 16 H 4.330138 3.367950 2.885376 1.080990 2.154136 6 7 8 9 10 6 C 0.000000 7 H 2.885376 0.000000 8 H 2.976365 2.488627 0.000000 9 H 2.121601 3.359232 1.760636 0.000000 10 H 1.082163 3.481179 3.852000 3.078536 0.000000 11 H 1.080990 2.891668 3.359232 2.488627 1.820573 12 H 2.950688 1.820573 3.078536 3.852000 3.044650 13 H 4.330138 4.264505 2.488627 3.359232 4.769726 14 H 3.847197 3.734457 3.078536 3.852000 3.935132 15 H 2.695448 4.769726 3.852000 3.078536 2.493064 16 H 3.404885 5.152451 3.359232 2.488627 3.734457 11 12 13 14 15 11 H 0.000000 12 H 3.481179 0.000000 13 H 5.152451 3.734457 0.000000 14 H 4.769726 2.493064 1.820573 0.000000 15 H 3.734457 3.935132 3.481179 3.044650 0.000000 16 H 4.264505 4.769726 2.891668 3.481179 1.820573 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222264 1.237496 -0.200592 2 6 0 0.000000 1.158983 0.451749 3 6 0 1.222264 1.237496 -0.200592 4 6 0 1.222264 -1.237496 -0.200592 5 6 0 0.000000 -1.158983 0.451749 6 6 0 -1.222264 -1.237496 -0.200592 7 1 0 -2.132253 1.445834 0.344436 8 1 0 0.000000 0.880318 1.496371 9 1 0 0.000000 -0.880318 1.496371 10 1 0 -1.246532 -1.522325 -1.244316 11 1 0 -2.132253 -1.445834 0.344436 12 1 0 -1.246532 1.522325 -1.244316 13 1 0 2.132253 1.445834 0.344436 14 1 0 1.246532 1.522325 -1.244316 15 1 0 1.246532 -1.522325 -1.244316 16 1 0 2.132253 -1.445834 0.344436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192303 3.5307961 2.2828849 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 225.3557403417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.538435265 A.U. after 12 cycles Convg = 0.2605D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007284924 0.005006302 -0.013851491 2 6 -0.045984104 -0.002260776 0.044255443 3 6 0.012385439 0.008418985 0.006761552 4 6 0.008621545 0.009620515 0.010154390 5 6 0.042975841 -0.030659046 -0.035934569 6 6 -0.011048818 0.006207832 -0.010458653 7 1 0.005148342 -0.003770605 -0.010485827 8 1 -0.015334869 -0.000715037 0.014751953 9 1 0.014338574 -0.010187552 -0.011996195 10 1 -0.004179128 0.005392773 0.001803476 11 1 -0.011361942 0.001499896 0.004396824 12 1 0.003683487 0.002882827 -0.005284020 13 1 0.011251196 -0.002711799 -0.004090501 14 1 0.004955532 0.003103518 -0.003951014 15 1 -0.002907083 0.005613465 0.003136482 16 1 -0.005259087 0.002558702 0.010792150 ------------------------------------------------------------------- Cartesian Forces: Max 0.045984104 RMS 0.015100258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026529722 RMS 0.011724659 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05000 0.01392 0.01807 0.01916 0.02205 Eigenvalues --- 0.03367 0.04222 0.00647 0.05531 0.05586 Eigenvalues --- 0.05664 0.05722 0.06136 0.07409 0.07594 Eigenvalues --- 0.07815 0.07868 0.08038 0.08163 0.08267 Eigenvalues --- 0.08272 0.10097 0.12374 0.15665 0.15776 Eigenvalues --- 0.15792 0.17463 0.32831 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34476 0.34598 0.38517 0.40415 0.40531 Eigenvalues --- 0.42153 0.603821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05426 0.00411 0.00302 -0.05426 0.00000 R6 R7 R8 R9 R10 1 0.57712 -0.00411 -0.00302 -0.05426 -0.00302 R11 R12 R13 R14 R15 1 -0.00411 0.05426 0.00000 0.00302 0.00411 R16 A1 A2 A3 A4 1 -0.57712 -0.02658 -0.01828 -0.02389 0.00000 A5 A6 A7 A8 A9 1 -0.00943 0.00943 -0.11139 0.02658 0.01828 A10 A11 A12 A13 A14 1 -0.03863 -0.00220 0.02389 -0.11139 -0.00220 A15 A16 A17 A18 A19 1 -0.03863 0.01828 0.02658 0.02389 0.00000 A20 A21 A22 A23 A24 1 0.00943 -0.00943 -0.01828 -0.02658 -0.02389 A25 A26 A27 A28 A29 1 0.11139 0.03863 0.00220 0.11139 0.00220 A30 D1 D2 D3 D4 1 0.03863 0.17011 0.16931 -0.00411 -0.00491 D5 D6 D7 D8 D9 1 0.05955 0.17011 -0.00411 0.05874 0.16931 D10 D11 D12 D13 D14 1 -0.00491 0.00000 -0.01251 -0.00339 0.00339 D15 D16 D17 D18 D19 1 -0.00912 0.00000 0.01251 0.00000 0.00912 D20 D21 D22 D23 D24 1 -0.05955 -0.05874 0.00411 0.00491 -0.17011 D25 D26 D27 D28 D29 1 -0.16931 0.00411 -0.17011 0.00491 -0.16931 D30 D31 D32 D33 D34 1 0.05955 0.05874 0.00000 -0.01251 -0.00339 D35 D36 D37 D38 D39 1 0.00339 -0.00912 0.00000 0.01251 0.00000 D40 D41 D42 1 0.00912 -0.05955 -0.05874 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05426 0.05426 0.00000 0.05000 2 R2 0.00411 0.00411 -0.01970 0.01392 3 R3 0.00302 0.00302 0.00000 0.01807 4 R4 -0.05426 -0.05426 0.00000 0.01916 5 R5 0.00000 0.00000 0.00051 0.02205 6 R6 0.57712 0.57712 0.00000 0.03367 7 R7 -0.00411 -0.00411 0.00000 0.04222 8 R8 -0.00302 -0.00302 0.00000 0.00647 9 R9 -0.05426 -0.05426 0.01028 0.05531 10 R10 -0.00302 -0.00302 0.00000 0.05586 11 R11 -0.00411 -0.00411 0.00000 0.05664 12 R12 0.05426 0.05426 0.00000 0.05722 13 R13 0.00000 0.00000 0.00000 0.06136 14 R14 0.00302 0.00302 0.00000 0.07409 15 R15 0.00411 0.00411 0.00218 0.07594 16 R16 -0.57712 -0.57712 0.00000 0.07815 17 A1 -0.02658 -0.02658 0.00719 0.07868 18 A2 -0.01828 -0.01828 0.00000 0.08038 19 A3 -0.02389 -0.02389 0.00000 0.08163 20 A4 0.00000 0.00000 0.00181 0.08267 21 A5 -0.00943 -0.00943 0.00000 0.08272 22 A6 0.00943 0.00943 0.00000 0.10097 23 A7 -0.11139 -0.11139 0.00000 0.12374 24 A8 0.02658 0.02658 -0.01520 0.15665 25 A9 0.01828 0.01828 0.00000 0.15776 26 A10 -0.03863 -0.03863 0.00000 0.15792 27 A11 -0.00220 -0.00220 0.00000 0.17463 28 A12 0.02389 0.02389 0.00344 0.32831 29 A13 -0.11139 -0.11139 0.00000 0.34433 30 A14 -0.00220 -0.00220 -0.00227 0.34435 31 A15 -0.03863 -0.03863 0.00000 0.34436 32 A16 0.01828 0.01828 0.00000 0.34436 33 A17 0.02658 0.02658 0.00000 0.34440 34 A18 0.02389 0.02389 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00943 0.00943 -0.00767 0.34476 37 A21 -0.00943 -0.00943 0.00000 0.34598 38 A22 -0.01828 -0.01828 0.00000 0.38517 39 A23 -0.02658 -0.02658 -0.00534 0.40415 40 A24 -0.02389 -0.02389 0.00000 0.40531 41 A25 0.11139 0.11139 0.00000 0.42153 42 A26 0.03863 0.03863 0.04621 0.60382 43 A27 0.00220 0.00220 0.000001000.00000 44 A28 0.11139 0.11139 0.000001000.00000 45 A29 0.00220 0.00220 0.000001000.00000 46 A30 0.03863 0.03863 0.000001000.00000 47 D1 0.17011 0.17011 0.000001000.00000 48 D2 0.16931 0.16931 0.000001000.00000 49 D3 -0.00411 -0.00411 0.000001000.00000 50 D4 -0.00491 -0.00491 0.000001000.00000 51 D5 0.05955 0.05955 0.000001000.00000 52 D6 0.17011 0.17011 0.000001000.00000 53 D7 -0.00411 -0.00411 0.000001000.00000 54 D8 0.05874 0.05874 0.000001000.00000 55 D9 0.16931 0.16931 0.000001000.00000 56 D10 -0.00491 -0.00491 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01251 -0.01251 0.000001000.00000 59 D13 -0.00339 -0.00339 0.000001000.00000 60 D14 0.00339 0.00339 0.000001000.00000 61 D15 -0.00912 -0.00912 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01251 0.01251 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00912 0.00912 0.000001000.00000 66 D20 -0.05955 -0.05955 0.000001000.00000 67 D21 -0.05874 -0.05874 0.000001000.00000 68 D22 0.00411 0.00411 0.000001000.00000 69 D23 0.00491 0.00491 0.000001000.00000 70 D24 -0.17011 -0.17011 0.000001000.00000 71 D25 -0.16931 -0.16931 0.000001000.00000 72 D26 0.00411 0.00411 0.000001000.00000 73 D27 -0.17011 -0.17011 0.000001000.00000 74 D28 0.00491 0.00491 0.000001000.00000 75 D29 -0.16931 -0.16931 0.000001000.00000 76 D30 0.05955 0.05955 0.000001000.00000 77 D31 0.05874 0.05874 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01251 -0.01251 0.000001000.00000 80 D34 -0.00339 -0.00339 0.000001000.00000 81 D35 0.00339 0.00339 0.000001000.00000 82 D36 -0.00912 -0.00912 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01251 0.01251 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00912 0.00912 0.000001000.00000 87 D41 -0.05955 -0.05955 0.000001000.00000 88 D42 -0.05874 -0.05874 0.000001000.00000 RFO step: Lambda0=5.000366245D-02 Lambda=-1.88899969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04191336 RMS(Int)= 0.00122450 Iteration 2 RMS(Cart)= 0.00143029 RMS(Int)= 0.00040919 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00040918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62233 -0.02503 0.00000 -0.00615 -0.00615 2.61618 R2 2.04278 -0.00627 0.00000 -0.00402 -0.00402 2.03876 R3 2.04499 -0.00570 0.00000 -0.00414 -0.00414 2.04086 R4 2.62233 -0.02503 0.00000 -0.00615 -0.00615 2.61618 R5 2.04308 -0.01075 0.00000 -0.00081 -0.00081 2.04227 R6 4.67706 0.02157 0.00000 -0.08926 -0.08927 4.58779 R7 2.04278 -0.00627 0.00000 -0.00402 -0.00402 2.03876 R8 2.04499 -0.00570 0.00000 -0.00414 -0.00414 2.04086 R9 2.62233 -0.02503 0.00000 -0.00615 -0.00615 2.61618 R10 2.04499 -0.00570 0.00000 -0.00414 -0.00414 2.04086 R11 2.04278 -0.00627 0.00000 -0.00402 -0.00402 2.03876 R12 2.62233 -0.02503 0.00000 -0.00615 -0.00615 2.61618 R13 2.04308 -0.01075 0.00000 -0.00081 -0.00081 2.04227 R14 2.04499 -0.00570 0.00000 -0.00414 -0.00414 2.04086 R15 2.04278 -0.00627 0.00000 -0.00402 -0.00402 2.03876 R16 4.67706 0.02157 0.00000 -0.08927 -0.08927 4.58779 A1 2.11221 -0.00174 0.00000 0.00157 0.00158 2.11379 A2 2.08064 -0.00158 0.00000 -0.00162 -0.00130 2.07934 A3 2.00059 0.00433 0.00000 0.00806 0.00748 2.00807 A4 2.15510 0.01029 0.00000 -0.02344 -0.02407 2.13102 A5 2.05872 -0.00592 0.00000 0.00738 0.00679 2.06552 A6 2.05872 -0.00592 0.00000 0.00738 0.00679 2.06552 A7 1.51419 0.01483 0.00000 0.03901 0.04012 1.55430 A8 2.11221 -0.00174 0.00000 0.00157 0.00158 2.11379 A9 2.08064 -0.00158 0.00000 -0.00162 -0.00130 2.07934 A10 1.76474 0.00197 0.00000 -0.01790 -0.01865 1.74609 A11 1.83714 -0.01996 0.00000 -0.04016 -0.04051 1.79662 A12 2.00059 0.00433 0.00000 0.00806 0.00748 2.00807 A13 1.51419 0.01483 0.00000 0.03901 0.04012 1.55430 A14 1.83714 -0.01996 0.00000 -0.04016 -0.04051 1.79662 A15 1.76474 0.00197 0.00000 -0.01790 -0.01865 1.74609 A16 2.08064 -0.00158 0.00000 -0.00162 -0.00130 2.07934 A17 2.11221 -0.00174 0.00000 0.00157 0.00158 2.11379 A18 2.00059 0.00433 0.00000 0.00806 0.00748 2.00807 A19 2.15510 0.01029 0.00000 -0.02344 -0.02407 2.13102 A20 2.05872 -0.00592 0.00000 0.00738 0.00679 2.06552 A21 2.05872 -0.00592 0.00000 0.00738 0.00679 2.06552 A22 2.08064 -0.00158 0.00000 -0.00162 -0.00130 2.07934 A23 2.11221 -0.00174 0.00000 0.00157 0.00158 2.11379 A24 2.00059 0.00433 0.00000 0.00806 0.00748 2.00807 A25 1.51419 0.01483 0.00000 0.03901 0.04012 1.55430 A26 1.76474 0.00197 0.00000 -0.01790 -0.01865 1.74609 A27 1.83714 -0.01996 0.00000 -0.04016 -0.04051 1.79662 A28 1.51419 0.01483 0.00000 0.03901 0.04012 1.55430 A29 1.83714 -0.01996 0.00000 -0.04016 -0.04051 1.79662 A30 1.76474 0.00197 0.00000 -0.01790 -0.01865 1.74609 D1 -2.84362 -0.01541 0.00000 -0.07354 -0.07315 -2.91677 D2 0.45765 -0.00317 0.00000 -0.00975 -0.00965 0.44800 D3 -0.16815 -0.01180 0.00000 -0.05187 -0.05182 -0.21997 D4 3.13313 0.00044 0.00000 0.01192 0.01168 -3.13838 D5 -1.67641 0.02653 0.00000 0.07618 0.07579 -1.60062 D6 2.84362 0.01541 0.00000 0.07354 0.07315 2.91677 D7 0.16815 0.01180 0.00000 0.05187 0.05182 0.21997 D8 1.30550 0.01429 0.00000 0.01239 0.01230 1.31780 D9 -0.45765 0.00317 0.00000 0.00975 0.00965 -0.44800 D10 -3.13313 -0.00044 0.00000 -0.01192 -0.01168 3.13838 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08430 0.00076 0.00000 0.00572 0.00534 2.08964 D13 -2.11170 -0.00122 0.00000 -0.00828 -0.00817 -2.11987 D14 2.11170 0.00122 0.00000 0.00828 0.00817 2.11987 D15 -2.08719 0.00198 0.00000 0.01400 0.01351 -2.07368 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08430 -0.00076 0.00000 -0.00572 -0.00534 -2.08964 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08719 -0.00198 0.00000 -0.01400 -0.01351 2.07368 D20 1.67641 -0.02653 0.00000 -0.07618 -0.07579 1.60062 D21 -1.30550 -0.01429 0.00000 -0.01239 -0.01230 -1.31780 D22 -0.16815 -0.01180 0.00000 -0.05187 -0.05182 -0.21997 D23 3.13313 0.00044 0.00000 0.01192 0.01168 -3.13838 D24 -2.84362 -0.01541 0.00000 -0.07354 -0.07315 -2.91677 D25 0.45765 -0.00317 0.00000 -0.00975 -0.00965 0.44800 D26 0.16815 0.01180 0.00000 0.05187 0.05182 0.21997 D27 2.84362 0.01541 0.00000 0.07354 0.07315 2.91677 D28 -3.13313 -0.00044 0.00000 -0.01192 -0.01168 3.13838 D29 -0.45765 0.00317 0.00000 0.00975 0.00965 -0.44800 D30 1.67641 -0.02653 0.00000 -0.07618 -0.07579 1.60062 D31 -1.30550 -0.01429 0.00000 -0.01239 -0.01230 -1.31780 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08430 -0.00076 0.00000 -0.00572 -0.00534 -2.08964 D34 2.11170 0.00122 0.00000 0.00828 0.00817 2.11987 D35 -2.11170 -0.00122 0.00000 -0.00828 -0.00817 -2.11987 D36 2.08719 -0.00198 0.00000 -0.01400 -0.01351 2.07368 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08430 0.00076 0.00000 0.00572 0.00534 2.08964 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08719 0.00198 0.00000 0.01400 0.01351 -2.07368 D41 -1.67641 0.02653 0.00000 0.07618 0.07579 -1.60062 D42 1.30550 0.01429 0.00000 0.01239 0.01230 1.31780 Item Value Threshold Converged? Maximum Force 0.026530 0.000450 NO RMS Force 0.011725 0.000300 NO Maximum Displacement 0.118800 0.001800 NO RMS Displacement 0.042212 0.001200 NO Predicted change in Energy=-1.664819D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898430 0.724535 2.617888 2 6 0 0.143643 1.221995 1.569340 3 6 0 -0.762356 0.436399 0.877511 4 6 0 0.992259 -0.123718 -0.704129 5 6 0 1.865256 0.672413 0.017448 6 6 0 2.653044 0.164418 1.036248 7 1 0 1.441899 1.384593 3.275846 8 1 0 0.414658 2.181292 1.151899 9 1 0 1.779960 1.745453 -0.078808 10 1 0 2.744894 -0.906028 1.146042 11 1 0 3.468479 0.737657 1.449052 12 1 0 0.640736 -0.234328 3.042765 13 1 0 -1.485165 0.876766 0.208505 14 1 0 -1.039962 -0.525918 1.281522 15 1 0 1.064196 -1.197618 -0.615202 16 1 0 0.541415 0.229830 -1.618288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384421 0.000000 3 C 2.422838 1.384421 0.000000 4 C 3.429888 2.774843 2.427753 0.000000 5 C 2.774843 2.382092 2.774843 1.384421 0.000000 6 C 2.427753 2.774843 3.429888 2.422838 1.384421 7 H 1.078863 2.150365 3.392613 4.279881 3.362081 8 H 2.122569 1.080720 2.122569 3.015217 2.380742 9 H 3.015217 2.380742 3.015217 2.122569 1.080720 10 H 2.869581 3.387355 3.764972 2.665871 2.130483 11 H 2.823384 3.362081 4.279881 3.392613 2.150365 12 H 1.079974 2.130483 2.665871 3.764972 3.387355 13 H 3.392613 2.150365 1.078863 2.823384 3.362081 14 H 2.665871 2.130483 1.079974 2.869581 3.387355 15 H 3.764972 3.387355 2.869581 1.079974 2.130483 16 H 4.279881 3.362081 2.823384 1.078863 2.150365 6 7 8 9 10 6 C 0.000000 7 H 2.823384 0.000000 8 H 3.015217 2.490202 0.000000 9 H 2.122569 3.390901 1.889085 0.000000 10 H 1.079974 3.388334 3.868020 3.075989 0.000000 11 H 1.078863 2.804056 3.390901 2.490202 1.821289 12 H 2.869581 1.821289 3.075989 3.868020 2.911395 13 H 4.279881 4.270149 2.490202 3.390901 4.685160 14 H 3.764972 3.713087 3.075989 3.868020 3.806306 15 H 2.665871 4.685160 3.868020 3.075989 2.451887 16 H 3.392613 5.108513 3.390901 2.490202 3.713087 11 12 13 14 15 11 H 0.000000 12 H 3.388334 0.000000 13 H 5.108513 3.713087 0.000000 14 H 4.685160 2.451887 1.821289 0.000000 15 H 3.713087 3.806306 3.388334 2.911395 0.000000 16 H 4.270149 4.685160 2.804056 3.388334 1.821289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211419 1.213877 -0.203703 2 6 0 0.000000 1.191046 0.466048 3 6 0 1.211419 1.213877 -0.203703 4 6 0 1.211419 -1.213877 -0.203703 5 6 0 0.000000 -1.191046 0.466048 6 6 0 -1.211419 -1.213877 -0.203703 7 1 0 -2.135075 1.402028 0.321087 8 1 0 0.000000 0.944543 1.518280 9 1 0 0.000000 -0.944543 1.518280 10 1 0 -1.225943 -1.455697 -1.256155 11 1 0 -2.135075 -1.402028 0.321087 12 1 0 -1.225943 1.455697 -1.256155 13 1 0 2.135075 1.402028 0.321087 14 1 0 1.225943 1.455697 -1.256155 15 1 0 1.225943 -1.455697 -1.256155 16 1 0 2.135075 -1.402028 0.321087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4527128 3.5675281 2.3191410 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 226.1698386943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.554987464 A.U. after 10 cycles Convg = 0.7552D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002273924 0.006292963 -0.011928243 2 6 -0.035880472 -0.007490757 0.035479744 3 6 0.010583646 0.008523670 0.001545511 4 6 0.003825048 0.010681186 0.007637827 5 6 0.032516218 -0.029324714 -0.026174198 6 6 -0.009032522 0.008450479 -0.005835928 7 1 0.003936944 -0.002732244 -0.008239262 8 1 -0.012408950 -0.000862740 0.011984296 9 1 0.011552293 -0.008511776 -0.009614777 10 1 -0.002875713 0.004212949 0.001498439 11 1 -0.008845953 0.001348381 0.003283459 12 1 0.002944537 0.002354977 -0.003748034 13 1 0.008796538 -0.001889135 -0.003146777 14 1 0.003484460 0.002448650 -0.003182236 15 1 -0.002335790 0.004306622 0.002064236 16 1 -0.003986359 0.002191490 0.008375944 ------------------------------------------------------------------- Cartesian Forces: Max 0.035880472 RMS 0.012098588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021807461 RMS 0.009254226 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04327 0.01142 0.01781 0.01946 0.02312 Eigenvalues --- 0.03507 0.00634 0.04372 0.05706 0.05713 Eigenvalues --- 0.05775 0.05871 0.06423 0.07472 0.07600 Eigenvalues --- 0.07739 0.07851 0.07939 0.08065 0.08267 Eigenvalues --- 0.08601 0.09869 0.12716 0.15558 0.15595 Eigenvalues --- 0.15789 0.17529 0.32819 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34484 0.34598 0.38508 0.40443 0.40573 Eigenvalues --- 0.42640 0.603311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00010 0.00000 0.00000 0.00010 0.00000 R6 R7 R8 R9 R10 1 0.48247 0.00000 0.00000 0.00010 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00010 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48247 -0.00913 -0.03287 -0.02847 0.00000 A5 A6 A7 A8 A9 1 0.00831 -0.00831 -0.09222 0.00913 0.03287 A10 A11 A12 A13 A14 1 -0.10214 0.03101 0.02847 -0.09222 0.03101 A15 A16 A17 A18 A19 1 -0.10214 0.03287 0.00913 0.02847 0.00000 A20 A21 A22 A23 A24 1 -0.00831 0.00831 -0.03287 -0.00913 -0.02847 A25 A26 A27 A28 A29 1 0.09222 0.10214 -0.03101 0.09222 -0.03101 A30 D1 D2 D3 D4 1 0.10214 0.22625 0.22727 0.03815 0.03917 D5 D6 D7 D8 D9 1 0.05099 0.22625 0.03815 0.05201 0.22727 D10 D11 D12 D13 D14 1 0.03917 0.00000 0.01388 0.01801 -0.01801 D15 D16 D17 D18 D19 1 -0.00413 0.00000 -0.01388 0.00000 0.00413 D20 D21 D22 D23 D24 1 -0.05099 -0.05201 -0.03815 -0.03917 -0.22625 D25 D26 D27 D28 D29 1 -0.22727 -0.03815 -0.22625 -0.03917 -0.22727 D30 D31 D32 D33 D34 1 0.05099 0.05201 0.00000 0.01388 0.01801 D35 D36 D37 D38 D39 1 -0.01801 -0.00413 0.00000 -0.01388 0.00000 D40 D41 D42 1 0.00413 -0.05099 -0.05201 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9493 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 -0.00010 0.00000 0.04327 2 R2 0.00411 0.00000 -0.03243 0.01142 3 R3 0.00302 0.00000 0.00000 0.01781 4 R4 -0.05423 0.00010 0.00000 0.01946 5 R5 0.00000 0.00000 0.00835 0.02312 6 R6 0.57673 0.48247 0.00000 0.03507 7 R7 -0.00411 0.00000 0.00000 0.00634 8 R8 -0.00302 0.00000 0.00000 0.04372 9 R9 -0.05423 0.00010 0.01674 0.05706 10 R10 -0.00302 0.00000 0.00000 0.05713 11 R11 -0.00411 0.00000 0.00000 0.05775 12 R12 0.05423 -0.00010 0.00000 0.05871 13 R13 0.00000 0.00000 0.00000 0.06423 14 R14 0.00302 0.00000 0.00000 0.07472 15 R15 0.00411 0.00000 0.00552 0.07600 16 R16 -0.57673 -0.48247 0.00000 0.07739 17 A1 -0.02690 -0.00913 0.00936 0.07851 18 A2 -0.01639 -0.03287 0.00000 0.07939 19 A3 -0.02249 -0.02847 0.00000 0.08065 20 A4 0.00000 0.00000 0.00000 0.08267 21 A5 -0.00957 0.00831 0.00740 0.08601 22 A6 0.00957 -0.00831 0.00000 0.09869 23 A7 -0.11058 -0.09222 0.00000 0.12716 24 A8 0.02690 0.00913 0.00000 0.15558 25 A9 0.01639 0.03287 0.00000 0.15595 26 A10 -0.03804 -0.10214 -0.02422 0.15789 27 A11 -0.00327 0.03101 0.00000 0.17529 28 A12 0.02249 0.02847 0.00628 0.32819 29 A13 -0.11058 -0.09222 0.00000 0.34436 30 A14 -0.00327 0.03101 0.00000 0.34436 31 A15 -0.03804 -0.10214 0.00000 0.34436 32 A16 0.01639 0.03287 -0.00254 0.34436 33 A17 0.02690 0.00913 0.00000 0.34440 34 A18 0.02249 0.02847 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00957 -0.00831 -0.01182 0.34484 37 A21 -0.00957 0.00831 0.00000 0.34598 38 A22 -0.01639 -0.03287 0.00000 0.38508 39 A23 -0.02690 -0.00913 0.00000 0.40443 40 A24 -0.02249 -0.02847 -0.00596 0.40573 41 A25 0.11058 0.09222 0.00000 0.42640 42 A26 0.03804 0.10214 0.07179 0.60331 43 A27 0.00327 -0.03101 0.000001000.00000 44 A28 0.11058 0.09222 0.000001000.00000 45 A29 0.00327 -0.03101 0.000001000.00000 46 A30 0.03804 0.10214 0.000001000.00000 47 D1 0.17066 0.22625 0.000001000.00000 48 D2 0.16948 0.22727 0.000001000.00000 49 D3 -0.00372 0.03815 0.000001000.00000 50 D4 -0.00489 0.03917 0.000001000.00000 51 D5 0.06114 0.05099 0.000001000.00000 52 D6 0.17066 0.22625 0.000001000.00000 53 D7 -0.00372 0.03815 0.000001000.00000 54 D8 0.05997 0.05201 0.000001000.00000 55 D9 0.16948 0.22727 0.000001000.00000 56 D10 -0.00489 0.03917 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01167 0.01388 0.000001000.00000 59 D13 -0.00219 0.01801 0.000001000.00000 60 D14 0.00219 -0.01801 0.000001000.00000 61 D15 -0.00948 -0.00413 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01167 -0.01388 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00948 0.00413 0.000001000.00000 66 D20 -0.06114 -0.05099 0.000001000.00000 67 D21 -0.05997 -0.05201 0.000001000.00000 68 D22 0.00372 -0.03815 0.000001000.00000 69 D23 0.00489 -0.03917 0.000001000.00000 70 D24 -0.17066 -0.22625 0.000001000.00000 71 D25 -0.16948 -0.22727 0.000001000.00000 72 D26 0.00372 -0.03815 0.000001000.00000 73 D27 -0.17066 -0.22625 0.000001000.00000 74 D28 0.00489 -0.03917 0.000001000.00000 75 D29 -0.16948 -0.22727 0.000001000.00000 76 D30 0.06114 0.05099 0.000001000.00000 77 D31 0.05997 0.05201 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01167 0.01388 0.000001000.00000 80 D34 -0.00219 0.01801 0.000001000.00000 81 D35 0.00219 -0.01801 0.000001000.00000 82 D36 -0.00948 -0.00413 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01167 -0.01388 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00948 0.00413 0.000001000.00000 87 D41 -0.06114 -0.05099 0.000001000.00000 88 D42 -0.05997 -0.05201 0.000001000.00000 RFO step: Lambda0=4.327417115D-02 Lambda=-3.82856889D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04462613 RMS(Int)= 0.00120023 Iteration 2 RMS(Cart)= 0.00155930 RMS(Int)= 0.00035030 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00035029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61618 -0.01796 0.00000 -0.00539 -0.00539 2.61079 R2 2.03876 -0.00471 0.00000 -0.00483 -0.00483 2.03393 R3 2.04086 -0.00427 0.00000 -0.00469 -0.00469 2.03616 R4 2.61618 -0.01796 0.00000 -0.00539 -0.00539 2.61079 R5 2.04227 -0.00851 0.00000 -0.00189 -0.00189 2.04038 R6 4.58779 0.01440 0.00000 -0.09305 -0.09306 4.49472 R7 2.03876 -0.00471 0.00000 -0.00483 -0.00483 2.03393 R8 2.04086 -0.00427 0.00000 -0.00469 -0.00469 2.03616 R9 2.61618 -0.01796 0.00000 -0.00539 -0.00539 2.61079 R10 2.04086 -0.00427 0.00000 -0.00469 -0.00469 2.03616 R11 2.03876 -0.00471 0.00000 -0.00483 -0.00483 2.03393 R12 2.61618 -0.01796 0.00000 -0.00539 -0.00539 2.61079 R13 2.04227 -0.00851 0.00000 -0.00189 -0.00189 2.04038 R14 2.04086 -0.00427 0.00000 -0.00469 -0.00469 2.03616 R15 2.03876 -0.00471 0.00000 -0.00483 -0.00483 2.03393 R16 4.58779 0.01440 0.00000 -0.09306 -0.09306 4.49472 A1 2.11379 -0.00138 0.00000 0.00128 0.00124 2.11503 A2 2.07934 -0.00090 0.00000 -0.00125 -0.00075 2.07860 A3 2.00807 0.00305 0.00000 0.00728 0.00664 2.01470 A4 2.13102 0.00905 0.00000 -0.01695 -0.01734 2.11369 A5 2.06552 -0.00541 0.00000 0.00329 0.00283 2.06835 A6 2.06552 -0.00541 0.00000 0.00329 0.00283 2.06835 A7 1.55430 0.01223 0.00000 0.04229 0.04302 1.59732 A8 2.11379 -0.00138 0.00000 0.00128 0.00124 2.11503 A9 2.07934 -0.00090 0.00000 -0.00125 -0.00075 2.07860 A10 1.74609 0.00170 0.00000 -0.01372 -0.01428 1.73181 A11 1.79662 -0.01644 0.00000 -0.04732 -0.04758 1.74904 A12 2.00807 0.00305 0.00000 0.00728 0.00664 2.01470 A13 1.55430 0.01223 0.00000 0.04229 0.04302 1.59732 A14 1.79662 -0.01644 0.00000 -0.04732 -0.04758 1.74904 A15 1.74609 0.00170 0.00000 -0.01372 -0.01428 1.73181 A16 2.07934 -0.00090 0.00000 -0.00125 -0.00075 2.07860 A17 2.11379 -0.00138 0.00000 0.00128 0.00124 2.11503 A18 2.00807 0.00305 0.00000 0.00728 0.00664 2.01470 A19 2.13102 0.00905 0.00000 -0.01695 -0.01734 2.11369 A20 2.06552 -0.00541 0.00000 0.00329 0.00283 2.06835 A21 2.06552 -0.00541 0.00000 0.00329 0.00283 2.06835 A22 2.07934 -0.00090 0.00000 -0.00125 -0.00075 2.07860 A23 2.11379 -0.00138 0.00000 0.00128 0.00124 2.11503 A24 2.00807 0.00305 0.00000 0.00728 0.00664 2.01470 A25 1.55430 0.01223 0.00000 0.04229 0.04302 1.59732 A26 1.74609 0.00170 0.00000 -0.01371 -0.01428 1.73181 A27 1.79662 -0.01644 0.00000 -0.04732 -0.04758 1.74904 A28 1.55430 0.01223 0.00000 0.04229 0.04302 1.59732 A29 1.79662 -0.01644 0.00000 -0.04732 -0.04758 1.74904 A30 1.74609 0.00170 0.00000 -0.01371 -0.01428 1.73181 D1 -2.91677 -0.01247 0.00000 -0.06716 -0.06690 -2.98366 D2 0.44800 -0.00250 0.00000 -0.01372 -0.01366 0.43434 D3 -0.21997 -0.00975 0.00000 -0.04659 -0.04655 -0.26652 D4 -3.13838 0.00023 0.00000 0.00685 0.00668 -3.13170 D5 -1.60062 0.02181 0.00000 0.07709 0.07684 -1.52378 D6 2.91677 0.01247 0.00000 0.06717 0.06690 2.98366 D7 0.21997 0.00975 0.00000 0.04659 0.04655 0.26652 D8 1.31780 0.01183 0.00000 0.02365 0.02360 1.34140 D9 -0.44800 0.00250 0.00000 0.01373 0.01366 -0.43434 D10 3.13838 -0.00023 0.00000 -0.00685 -0.00668 3.13170 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08964 0.00035 0.00000 0.00419 0.00365 2.09329 D13 -2.11987 -0.00116 0.00000 -0.00844 -0.00840 -2.12827 D14 2.11987 0.00116 0.00000 0.00844 0.00840 2.12827 D15 -2.07368 0.00151 0.00000 0.01263 0.01205 -2.06163 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08964 -0.00035 0.00000 -0.00419 -0.00365 -2.09329 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07368 -0.00151 0.00000 -0.01263 -0.01205 2.06163 D20 1.60062 -0.02181 0.00000 -0.07709 -0.07684 1.52378 D21 -1.31780 -0.01183 0.00000 -0.02365 -0.02360 -1.34140 D22 -0.21997 -0.00975 0.00000 -0.04659 -0.04655 -0.26652 D23 -3.13838 0.00023 0.00000 0.00685 0.00668 -3.13170 D24 -2.91677 -0.01247 0.00000 -0.06717 -0.06690 -2.98366 D25 0.44800 -0.00250 0.00000 -0.01373 -0.01366 0.43434 D26 0.21997 0.00975 0.00000 0.04659 0.04655 0.26652 D27 2.91677 0.01247 0.00000 0.06716 0.06690 2.98366 D28 3.13838 -0.00023 0.00000 -0.00685 -0.00668 3.13170 D29 -0.44800 0.00250 0.00000 0.01372 0.01366 -0.43434 D30 1.60062 -0.02181 0.00000 -0.07709 -0.07684 1.52378 D31 -1.31780 -0.01183 0.00000 -0.02365 -0.02360 -1.34140 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08964 -0.00035 0.00000 -0.00419 -0.00365 -2.09329 D34 2.11987 0.00116 0.00000 0.00844 0.00840 2.12827 D35 -2.11987 -0.00116 0.00000 -0.00844 -0.00840 -2.12827 D36 2.07368 -0.00151 0.00000 -0.01263 -0.01205 2.06163 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08964 0.00035 0.00000 0.00419 0.00365 2.09329 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07368 0.00151 0.00000 0.01263 0.01205 -2.06163 D41 -1.60062 0.02181 0.00000 0.07709 0.07684 -1.52378 D42 1.31780 0.01183 0.00000 0.02365 0.02360 1.34140 Item Value Threshold Converged? Maximum Force 0.021807 0.000450 NO RMS Force 0.009254 0.000300 NO Maximum Displacement 0.120886 0.001800 NO RMS Displacement 0.044792 0.001200 NO Predicted change in Energy=-1.437009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910748 0.720444 2.595205 2 6 0 0.119438 1.240801 1.589325 3 6 0 -0.738609 0.434291 0.866804 4 6 0 0.980412 -0.114464 -0.682751 5 6 0 1.891429 0.675137 -0.007978 6 6 0 2.629770 0.171689 1.045650 7 1 0 1.470079 1.363007 3.253007 8 1 0 0.359034 2.218501 1.198819 9 1 0 1.839038 1.746046 -0.135283 10 1 0 2.680924 -0.895264 1.187003 11 1 0 3.438514 0.734632 1.478626 12 1 0 0.685757 -0.258356 2.985480 13 1 0 -1.457457 0.855098 0.185173 14 1 0 -0.976918 -0.546820 1.243124 15 1 0 1.018249 -1.183727 -0.555354 16 1 0 0.510978 0.226724 -1.589208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381571 0.000000 3 C 2.406166 1.381571 0.000000 4 C 3.383330 2.782149 2.378506 0.000000 5 C 2.782149 2.451796 2.782149 1.381571 0.000000 6 C 2.378506 2.782149 3.383330 2.406166 1.381571 7 H 1.076309 2.146394 3.381536 4.232362 3.359275 8 H 2.120957 1.079721 2.120957 3.060906 2.487281 9 H 3.060906 2.487281 3.060906 2.120957 1.079721 10 H 2.779760 3.359441 3.682859 2.645254 2.125427 11 H 2.763430 3.359275 4.232362 3.381536 2.146394 12 H 1.077491 2.125427 2.645254 3.682859 3.359441 13 H 3.381536 2.146394 1.076309 2.763430 3.359275 14 H 2.645254 2.125427 1.077491 2.779760 3.359441 15 H 3.682859 3.359441 2.779760 1.077491 2.125427 16 H 4.232362 3.359275 2.763430 1.076309 2.146394 6 7 8 9 10 6 C 0.000000 7 H 2.763430 0.000000 8 H 3.060906 2.487164 0.000000 9 H 2.120957 3.429775 2.047793 0.000000 10 H 1.077491 3.291551 3.884179 3.071438 0.000000 11 H 1.076309 2.723604 3.429775 2.487164 1.820865 12 H 2.779760 1.820865 3.071438 3.884179 2.760591 13 H 4.232362 4.270836 2.487164 3.429775 4.603653 14 H 3.682859 3.697954 3.071438 3.884179 3.674829 15 H 2.645254 4.603653 3.884179 3.071438 2.425594 16 H 3.381536 5.065379 3.429775 2.487164 3.697954 11 12 13 14 15 11 H 0.000000 12 H 3.291551 0.000000 13 H 5.065379 3.697954 0.000000 14 H 4.603653 2.425594 1.820865 0.000000 15 H 3.697954 3.674829 3.291551 2.760591 0.000000 16 H 4.270836 4.603653 2.723604 3.291551 1.820865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203083 1.189253 -0.204615 2 6 0 0.000000 1.225898 0.473609 3 6 0 1.203083 1.189253 -0.204615 4 6 0 1.203083 -1.189253 -0.204615 5 6 0 0.000000 -1.225898 0.473609 6 6 0 -1.203083 -1.189253 -0.204615 7 1 0 -2.135418 1.361802 0.304717 8 1 0 0.000000 1.023896 1.534266 9 1 0 0.000000 -1.023896 1.534266 10 1 0 -1.212797 -1.380296 -1.264989 11 1 0 -2.135418 -1.361802 0.304717 12 1 0 -1.212797 1.380296 -1.264989 13 1 0 2.135418 1.361802 0.304717 14 1 0 1.212797 1.380296 -1.264989 15 1 0 1.212797 -1.380296 -1.264989 16 1 0 2.135418 -1.361802 0.304717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4825467 3.6051947 2.3504587 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 226.9638469212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.569392629 A.U. after 10 cycles Convg = 0.7707D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001905731 0.006504362 -0.010624120 2 6 -0.026549641 -0.010517049 0.027076664 3 6 0.009516767 0.007824828 -0.002648333 4 6 -0.000309658 0.010961672 0.006209374 5 6 0.023176925 -0.026391029 -0.017747711 6 6 -0.007920694 0.009641206 -0.001766413 7 1 0.003010073 -0.001503442 -0.005732250 8 1 -0.009876165 -0.000535298 0.009513130 9 1 0.009221237 -0.006631672 -0.007701594 10 1 -0.001457400 0.002641088 0.001098111 11 1 -0.006033907 0.001383626 0.002420148 12 1 0.001979980 0.001543790 -0.002000401 13 1 0.006071495 -0.000972305 -0.002524114 14 1 0.001837562 0.001519081 -0.002149644 15 1 -0.001599817 0.002616380 0.000948869 16 1 -0.002972486 0.001914763 0.005628284 ------------------------------------------------------------------- Cartesian Forces: Max 0.027076664 RMS 0.009494632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017160091 RMS 0.006963994 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04285 0.01439 0.01740 0.01969 0.02555 Eigenvalues --- 0.03649 0.00622 0.04557 0.05741 0.05778 Eigenvalues --- 0.05847 0.06049 0.06636 0.07514 0.07561 Eigenvalues --- 0.07709 0.07723 0.07817 0.07927 0.08436 Eigenvalues --- 0.08899 0.09567 0.13185 0.15332 0.15372 Eigenvalues --- 0.15750 0.17685 0.32779 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34492 0.34598 0.38510 0.40387 0.40645 Eigenvalues --- 0.42636 0.595721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00014 0.00000 0.00000 -0.00014 0.00000 R6 R7 R8 R9 R10 1 0.47248 0.00000 0.00000 -0.00014 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00014 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47248 0.00084 -0.03595 -0.03078 0.00000 A5 A6 A7 A8 A9 1 0.01054 -0.01054 -0.09052 -0.00084 0.03595 A10 A11 A12 A13 A14 1 -0.10255 0.03384 0.03078 -0.09052 0.03384 A15 A16 A17 A18 A19 1 -0.10255 0.03595 -0.00084 0.03078 0.00000 A20 A21 A22 A23 A24 1 -0.01054 0.01054 -0.03595 0.00084 -0.03078 A25 A26 A27 A28 A29 1 0.09052 0.10255 -0.03384 0.09052 -0.03384 A30 D1 D2 D3 D4 1 0.10255 0.22851 0.23014 0.04341 0.04503 D5 D6 D7 D8 D9 1 0.05105 0.22851 0.04341 0.05267 0.23014 D10 D11 D12 D13 D14 1 0.04503 0.00000 0.02119 0.03327 -0.03327 D15 D16 D17 D18 D19 1 -0.01208 0.00000 -0.02119 0.00000 0.01208 D20 D21 D22 D23 D24 1 -0.05105 -0.05267 -0.04341 -0.04503 -0.22851 D25 D26 D27 D28 D29 1 -0.23014 -0.04341 -0.22851 -0.04503 -0.23014 D30 D31 D32 D33 D34 1 0.05105 0.05267 0.00000 0.02119 0.03327 D35 D36 D37 D38 D39 1 -0.03327 -0.01208 0.00000 -0.02119 0.00000 D40 D41 D42 1 0.01208 -0.05105 -0.05267 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9396 Tangent TS vect // Eig F Eigenval 1 R1 0.05424 0.00014 0.00000 0.04285 2 R2 0.00411 0.00000 -0.02699 0.01439 3 R3 0.00302 0.00000 0.00000 0.01740 4 R4 -0.05424 -0.00014 0.00000 0.01969 5 R5 0.00000 0.00000 0.01453 0.02555 6 R6 0.57675 0.47248 0.00000 0.03649 7 R7 -0.00411 0.00000 0.00000 0.00622 8 R8 -0.00302 0.00000 0.00000 0.04557 9 R9 -0.05424 -0.00014 0.00000 0.05741 10 R10 -0.00302 0.00000 0.00000 0.05778 11 R11 -0.00411 0.00000 -0.01415 0.05847 12 R12 0.05424 0.00014 0.00000 0.06049 13 R13 0.00000 0.00000 0.00000 0.06636 14 R14 0.00302 0.00000 -0.00787 0.07514 15 R15 0.00411 0.00000 0.00000 0.07561 16 R16 -0.57675 -0.47248 0.00000 0.07709 17 A1 -0.02774 0.00084 0.00000 0.07723 18 A2 -0.01422 -0.03595 -0.00340 0.07817 19 A3 -0.02096 -0.03078 0.00000 0.07927 20 A4 0.00000 0.00000 0.00000 0.08436 21 A5 -0.00963 0.01054 0.00695 0.08899 22 A6 0.00963 -0.01054 0.00000 0.09567 23 A7 -0.10994 -0.09052 0.00000 0.13185 24 A8 0.02774 -0.00084 0.00000 0.15332 25 A9 0.01422 0.03595 0.00000 0.15372 26 A10 -0.03783 -0.10255 -0.01705 0.15750 27 A11 -0.00383 0.03384 0.00000 0.17685 28 A12 0.02096 0.03078 0.00597 0.32779 29 A13 -0.10994 -0.09052 0.00000 0.34436 30 A14 -0.00383 0.03384 0.00000 0.34436 31 A15 -0.03783 -0.10255 0.00000 0.34436 32 A16 0.01422 0.03595 -0.00107 0.34437 33 A17 0.02774 -0.00084 0.00000 0.34440 34 A18 0.02096 0.03078 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00963 -0.01054 -0.00741 0.34492 37 A21 -0.00963 0.01054 0.00000 0.34598 38 A22 -0.01422 -0.03595 0.00000 0.38510 39 A23 -0.02774 0.00084 0.00000 0.40387 40 A24 -0.02096 -0.03078 -0.00170 0.40645 41 A25 0.10994 0.09052 0.00000 0.42636 42 A26 0.03783 0.10255 0.05119 0.59572 43 A27 0.00383 -0.03384 0.000001000.00000 44 A28 0.10994 0.09052 0.000001000.00000 45 A29 0.00383 -0.03384 0.000001000.00000 46 A30 0.03783 0.10255 0.000001000.00000 47 D1 0.17092 0.22851 0.000001000.00000 48 D2 0.16943 0.23014 0.000001000.00000 49 D3 -0.00360 0.04341 0.000001000.00000 50 D4 -0.00509 0.04503 0.000001000.00000 51 D5 0.06200 0.05105 0.000001000.00000 52 D6 0.17092 0.22851 0.000001000.00000 53 D7 -0.00360 0.04341 0.000001000.00000 54 D8 0.06052 0.05267 0.000001000.00000 55 D9 0.16943 0.23014 0.000001000.00000 56 D10 -0.00509 0.04503 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01048 0.02119 0.000001000.00000 59 D13 -0.00047 0.03327 0.000001000.00000 60 D14 0.00047 -0.03327 0.000001000.00000 61 D15 -0.01001 -0.01208 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01048 -0.02119 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01001 0.01208 0.000001000.00000 66 D20 -0.06200 -0.05105 0.000001000.00000 67 D21 -0.06052 -0.05267 0.000001000.00000 68 D22 0.00360 -0.04341 0.000001000.00000 69 D23 0.00509 -0.04503 0.000001000.00000 70 D24 -0.17092 -0.22851 0.000001000.00000 71 D25 -0.16943 -0.23014 0.000001000.00000 72 D26 0.00360 -0.04341 0.000001000.00000 73 D27 -0.17092 -0.22851 0.000001000.00000 74 D28 0.00509 -0.04503 0.000001000.00000 75 D29 -0.16943 -0.23014 0.000001000.00000 76 D30 0.06200 0.05105 0.000001000.00000 77 D31 0.06052 0.05267 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01048 0.02119 0.000001000.00000 80 D34 -0.00047 0.03327 0.000001000.00000 81 D35 0.00047 -0.03327 0.000001000.00000 82 D36 -0.01001 -0.01208 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01048 -0.02119 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01001 0.01208 0.000001000.00000 87 D41 -0.06200 -0.05105 0.000001000.00000 88 D42 -0.06052 -0.05267 0.000001000.00000 RFO step: Lambda0=4.284990097D-02 Lambda=-2.97147613D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04469629 RMS(Int)= 0.00104898 Iteration 2 RMS(Cart)= 0.00153757 RMS(Int)= 0.00024988 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 -0.01166 0.00000 -0.00208 -0.00208 2.60872 R2 2.03393 -0.00284 0.00000 -0.00282 -0.00282 2.03111 R3 2.03616 -0.00254 0.00000 -0.00267 -0.00267 2.03349 R4 2.61079 -0.01166 0.00000 -0.00208 -0.00208 2.60872 R5 2.04038 -0.00612 0.00000 -0.00129 -0.00129 2.03909 R6 4.49472 0.00837 0.00000 -0.10531 -0.10531 4.38942 R7 2.03393 -0.00284 0.00000 -0.00282 -0.00282 2.03111 R8 2.03616 -0.00254 0.00000 -0.00267 -0.00267 2.03349 R9 2.61079 -0.01166 0.00000 -0.00208 -0.00208 2.60872 R10 2.03616 -0.00254 0.00000 -0.00267 -0.00267 2.03349 R11 2.03393 -0.00284 0.00000 -0.00282 -0.00282 2.03111 R12 2.61079 -0.01166 0.00000 -0.00208 -0.00208 2.60872 R13 2.04038 -0.00612 0.00000 -0.00129 -0.00129 2.03909 R14 2.03616 -0.00254 0.00000 -0.00267 -0.00267 2.03349 R15 2.03393 -0.00284 0.00000 -0.00282 -0.00282 2.03111 R16 4.49472 0.00837 0.00000 -0.10531 -0.10531 4.38942 A1 2.11503 -0.00114 0.00000 -0.00001 -0.00011 2.11492 A2 2.07860 -0.00031 0.00000 -0.00016 0.00042 2.07902 A3 2.01470 0.00190 0.00000 0.00426 0.00375 2.01845 A4 2.11369 0.00843 0.00000 -0.00556 -0.00583 2.10786 A5 2.06835 -0.00504 0.00000 -0.00234 -0.00262 2.06573 A6 2.06835 -0.00504 0.00000 -0.00234 -0.00262 2.06573 A7 1.59732 0.00941 0.00000 0.04282 0.04290 1.64023 A8 2.11503 -0.00114 0.00000 -0.00001 -0.00011 2.11492 A9 2.07860 -0.00031 0.00000 -0.00016 0.00042 2.07902 A10 1.73181 0.00166 0.00000 -0.00789 -0.00809 1.72371 A11 1.74904 -0.01272 0.00000 -0.04684 -0.04694 1.70210 A12 2.01470 0.00190 0.00000 0.00426 0.00375 2.01845 A13 1.59732 0.00941 0.00000 0.04282 0.04290 1.64023 A14 1.74904 -0.01272 0.00000 -0.04684 -0.04694 1.70210 A15 1.73181 0.00166 0.00000 -0.00789 -0.00809 1.72371 A16 2.07860 -0.00031 0.00000 -0.00016 0.00042 2.07902 A17 2.11503 -0.00114 0.00000 -0.00001 -0.00011 2.11492 A18 2.01470 0.00190 0.00000 0.00426 0.00375 2.01845 A19 2.11369 0.00843 0.00000 -0.00556 -0.00583 2.10786 A20 2.06835 -0.00504 0.00000 -0.00234 -0.00262 2.06573 A21 2.06835 -0.00504 0.00000 -0.00234 -0.00262 2.06573 A22 2.07860 -0.00031 0.00000 -0.00016 0.00042 2.07902 A23 2.11503 -0.00114 0.00000 -0.00001 -0.00011 2.11492 A24 2.01470 0.00190 0.00000 0.00426 0.00375 2.01845 A25 1.59732 0.00941 0.00000 0.04282 0.04290 1.64023 A26 1.73181 0.00166 0.00000 -0.00789 -0.00809 1.72371 A27 1.74904 -0.01272 0.00000 -0.04684 -0.04694 1.70210 A28 1.59732 0.00941 0.00000 0.04282 0.04290 1.64023 A29 1.74904 -0.01272 0.00000 -0.04684 -0.04694 1.70210 A30 1.73181 0.00166 0.00000 -0.00789 -0.00809 1.72371 D1 -2.98366 -0.00951 0.00000 -0.05827 -0.05821 -3.04188 D2 0.43434 -0.00191 0.00000 -0.01570 -0.01569 0.41865 D3 -0.26652 -0.00785 0.00000 -0.04624 -0.04625 -0.31277 D4 -3.13170 -0.00025 0.00000 -0.00368 -0.00372 -3.13543 D5 -1.52378 0.01716 0.00000 0.07567 0.07564 -1.44814 D6 2.98366 0.00951 0.00000 0.05827 0.05821 3.04188 D7 0.26652 0.00785 0.00000 0.04624 0.04625 0.31277 D8 1.34140 0.00956 0.00000 0.03311 0.03311 1.37452 D9 -0.43434 0.00191 0.00000 0.01571 0.01569 -0.41865 D10 3.13170 0.00025 0.00000 0.00368 0.00372 3.13543 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09329 0.00007 0.00000 0.00309 0.00252 2.09580 D13 -2.12827 -0.00101 0.00000 -0.00785 -0.00794 -2.13620 D14 2.12827 0.00101 0.00000 0.00785 0.00794 2.13620 D15 -2.06163 0.00108 0.00000 0.01094 0.01045 -2.05118 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09329 -0.00007 0.00000 -0.00309 -0.00252 -2.09580 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06163 -0.00108 0.00000 -0.01094 -0.01045 2.05118 D20 1.52378 -0.01716 0.00000 -0.07567 -0.07564 1.44814 D21 -1.34140 -0.00956 0.00000 -0.03311 -0.03311 -1.37452 D22 -0.26652 -0.00785 0.00000 -0.04624 -0.04625 -0.31277 D23 -3.13170 -0.00025 0.00000 -0.00368 -0.00372 -3.13543 D24 -2.98366 -0.00951 0.00000 -0.05827 -0.05821 -3.04188 D25 0.43434 -0.00191 0.00000 -0.01571 -0.01569 0.41865 D26 0.26652 0.00785 0.00000 0.04624 0.04625 0.31277 D27 2.98366 0.00951 0.00000 0.05827 0.05821 3.04188 D28 3.13170 0.00025 0.00000 0.00368 0.00372 3.13543 D29 -0.43434 0.00191 0.00000 0.01570 0.01569 -0.41865 D30 1.52378 -0.01716 0.00000 -0.07567 -0.07564 1.44814 D31 -1.34140 -0.00956 0.00000 -0.03311 -0.03311 -1.37452 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09329 -0.00007 0.00000 -0.00309 -0.00252 -2.09580 D34 2.12827 0.00101 0.00000 0.00785 0.00794 2.13620 D35 -2.12827 -0.00101 0.00000 -0.00785 -0.00794 -2.13620 D36 2.06163 -0.00108 0.00000 -0.01094 -0.01045 2.05118 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09329 0.00007 0.00000 0.00309 0.00252 2.09580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06163 0.00108 0.00000 0.01094 0.01045 -2.05118 D41 -1.52378 0.01716 0.00000 0.07567 0.07564 -1.44814 D42 1.34140 0.00956 0.00000 0.03311 0.03311 1.37452 Item Value Threshold Converged? Maximum Force 0.017160 0.000450 NO RMS Force 0.006964 0.000300 NO Maximum Displacement 0.116200 0.001800 NO RMS Displacement 0.044701 0.001200 NO Predicted change in Energy=-1.130681D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929135 0.716549 2.574213 2 6 0 0.096860 1.248185 1.609647 3 6 0 -0.716194 0.431095 0.850034 4 6 0 0.962552 -0.104803 -0.663217 5 6 0 1.914038 0.668096 -0.028387 6 6 0 2.607882 0.180651 1.060963 7 1 0 1.496682 1.350942 3.230468 8 1 0 0.298990 2.245817 1.251594 9 1 0 1.900529 1.734565 -0.192060 10 1 0 2.624640 -0.880451 1.239067 11 1 0 3.412077 0.739500 1.503899 12 1 0 0.742241 -0.279542 2.935894 13 1 0 -1.431691 0.842888 0.161757 14 1 0 -0.921229 -0.568143 1.192704 15 1 0 0.961170 -1.169053 -0.504122 16 1 0 0.483704 0.231446 -1.564813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380473 0.000000 3 C 2.400289 1.380473 0.000000 4 C 3.340163 2.783147 2.322779 0.000000 5 C 2.783147 2.514318 2.783147 1.380473 0.000000 6 C 2.322779 2.783147 3.340163 2.400289 1.380473 7 H 1.074818 2.144090 3.377782 4.191095 3.355682 8 H 2.117797 1.079041 2.117797 3.103584 2.595368 9 H 3.103584 2.595368 3.103584 2.117797 1.079041 10 H 2.684727 3.325371 3.610079 2.642508 2.123534 11 H 2.703905 3.355682 4.191095 3.377782 2.144090 12 H 1.076076 2.123534 2.642508 3.610079 3.325371 13 H 3.377782 2.144090 1.074818 2.703905 3.355682 14 H 2.642508 2.123534 1.076076 2.684727 3.325371 15 H 3.610079 3.325371 2.684727 1.076076 2.123534 16 H 4.191095 3.355682 2.703905 1.074818 2.144090 6 7 8 9 10 6 C 0.000000 7 H 2.703905 0.000000 8 H 3.103584 2.480163 0.000000 9 H 2.117797 3.467558 2.215952 0.000000 10 H 1.076076 3.196417 3.896455 3.067699 0.000000 11 H 1.074818 2.650216 3.467558 2.480163 1.820559 12 H 2.684727 1.820559 3.067699 3.896455 2.604561 13 H 4.191095 4.272058 2.480163 3.467558 4.536994 14 H 3.610079 3.698874 3.067699 3.896455 3.559898 15 H 2.642508 4.536994 3.896455 3.067699 2.426754 16 H 3.377782 5.027337 3.467558 2.480163 3.698874 11 12 13 14 15 11 H 0.000000 12 H 3.196417 0.000000 13 H 5.027337 3.698874 0.000000 14 H 4.536994 2.426754 1.820559 0.000000 15 H 3.698874 3.559898 3.196417 2.604561 0.000000 16 H 4.272058 4.536994 2.650216 3.196417 1.820559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200145 1.161390 -0.202966 2 6 0 0.000000 1.257159 0.472450 3 6 0 1.200145 1.161390 -0.202966 4 6 0 1.200145 -1.161390 -0.202966 5 6 0 0.000000 -1.257159 0.472450 6 6 0 -1.200145 -1.161390 -0.202966 7 1 0 -2.136029 1.325108 0.299579 8 1 0 0.000000 1.107976 1.541128 9 1 0 0.000000 -1.107976 1.541128 10 1 0 -1.213377 -1.302281 -1.269697 11 1 0 -2.136029 -1.325108 0.299579 12 1 0 -1.213377 1.302281 -1.269697 13 1 0 2.136029 1.325108 0.299579 14 1 0 1.213377 1.302281 -1.269697 15 1 0 1.213377 -1.302281 -1.269697 16 1 0 2.136029 -1.325108 0.299579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4946547 3.6611294 2.3779251 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 227.7254980021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.580726908 A.U. after 10 cycles Convg = 0.6782D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003766864 0.005759207 -0.009944261 2 6 -0.019546348 -0.011045897 0.020481202 3 6 0.009080896 0.006681158 -0.004375561 4 6 -0.002298104 0.010313623 0.005881664 5 6 0.016476726 -0.022545375 -0.011990611 6 6 -0.007612136 0.009391672 0.000312963 7 1 0.001901739 -0.000693267 -0.003807288 8 1 -0.008067902 -0.000331613 0.007753841 9 1 0.007551652 -0.005317771 -0.006325892 10 1 -0.000225569 0.001595398 0.000457968 11 1 -0.003901473 0.001159266 0.001423827 12 1 0.000973393 0.001212659 -0.000622797 13 1 0.003976958 -0.000333229 -0.001632617 14 1 0.000474260 0.001126063 -0.001145849 15 1 -0.000724701 0.001508802 -0.000065085 16 1 -0.001826255 0.001519303 0.003598498 ------------------------------------------------------------------- Cartesian Forces: Max 0.022545375 RMS 0.007594306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013410248 RMS 0.005259038 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04245 0.01645 0.01685 0.01987 0.02680 Eigenvalues --- 0.03763 0.00614 0.04763 0.05674 0.05795 Eigenvalues --- 0.06113 0.06171 0.06777 0.07331 0.07413 Eigenvalues --- 0.07739 0.07762 0.07853 0.07865 0.08639 Eigenvalues --- 0.09115 0.09247 0.13697 0.15146 0.15174 Eigenvalues --- 0.15584 0.17940 0.32718 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34493 0.34598 0.38492 0.40365 0.40628 Eigenvalues --- 0.42601 0.589961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00032 0.00000 0.00000 -0.00032 0.00000 R6 R7 R8 R9 R10 1 0.45838 0.00000 0.00000 -0.00032 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00032 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45838 0.01102 -0.04018 -0.03372 0.00000 A5 A6 A7 A8 A9 1 0.01226 -0.01226 -0.08806 -0.01102 0.04018 A10 A11 A12 A13 A14 1 -0.10393 0.03709 0.03372 -0.08806 0.03709 A15 A16 A17 A18 A19 1 -0.10393 0.04018 -0.01102 0.03372 0.00000 A20 A21 A22 A23 A24 1 -0.01226 0.01226 -0.04018 0.01102 -0.03372 A25 A26 A27 A28 A29 1 0.08806 0.10393 -0.03709 0.08806 -0.03709 A30 D1 D2 D3 D4 1 0.10393 0.23137 0.23355 0.04867 0.05085 D5 D6 D7 D8 D9 1 0.04968 0.23137 0.04867 0.05186 0.23355 D10 D11 D12 D13 D14 1 0.05085 0.00000 0.02985 0.05001 -0.05001 D15 D16 D17 D18 D19 1 -0.02016 0.00000 -0.02985 0.00000 0.02016 D20 D21 D22 D23 D24 1 -0.04968 -0.05186 -0.04867 -0.05085 -0.23137 D25 D26 D27 D28 D29 1 -0.23355 -0.04867 -0.23137 -0.05085 -0.23355 D30 D31 D32 D33 D34 1 0.04968 0.05186 0.00000 0.02985 0.05001 D35 D36 D37 D38 D39 1 -0.05001 -0.02016 0.00000 -0.02985 0.00000 D40 D41 D42 1 0.02016 -0.04968 -0.05186 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9251 Tangent TS vect // Eig F Eigenval 1 R1 0.05421 0.00032 0.00000 0.04245 2 R2 0.00411 0.00000 -0.02172 0.01645 3 R3 0.00302 0.00000 0.00000 0.01685 4 R4 -0.05421 -0.00032 0.00000 0.01987 5 R5 0.00000 0.00000 0.01454 0.02680 6 R6 0.57743 0.45838 0.00000 0.03763 7 R7 -0.00411 0.00000 0.00000 0.00614 8 R8 -0.00302 0.00000 0.00000 0.04763 9 R9 -0.05421 -0.00032 0.00000 0.05674 10 R10 -0.00302 0.00000 0.00000 0.05795 11 R11 -0.00411 0.00000 -0.01171 0.06113 12 R12 0.05421 0.00032 0.00000 0.06171 13 R13 0.00000 0.00000 0.00000 0.06777 14 R14 0.00302 0.00000 -0.00752 0.07331 15 R15 0.00411 0.00000 0.00000 0.07413 16 R16 -0.57743 -0.45838 0.00000 0.07739 17 A1 -0.02925 0.01102 0.00000 0.07762 18 A2 -0.01235 -0.04018 0.00000 0.07853 19 A3 -0.01965 -0.03372 -0.00009 0.07865 20 A4 0.00000 0.00000 0.00000 0.08639 21 A5 -0.00942 0.01226 0.00545 0.09115 22 A6 0.00942 -0.01226 0.00000 0.09247 23 A7 -0.10950 -0.08806 0.00000 0.13697 24 A8 0.02925 -0.01102 0.00000 0.15146 25 A9 0.01235 0.04018 0.00000 0.15174 26 A10 -0.03822 -0.10393 -0.01183 0.15584 27 A11 -0.00366 0.03709 0.00000 0.17940 28 A12 0.01965 0.03372 0.00483 0.32718 29 A13 -0.10950 -0.08806 0.00000 0.34436 30 A14 -0.00366 0.03709 0.00000 0.34436 31 A15 -0.03822 -0.10393 0.00000 0.34436 32 A16 0.01235 0.04018 -0.00047 0.34437 33 A17 0.02925 -0.01102 0.00000 0.34440 34 A18 0.01965 0.03372 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00942 -0.01226 -0.00457 0.34493 37 A21 -0.00942 0.01226 0.00000 0.34598 38 A22 -0.01235 -0.04018 0.00000 0.38492 39 A23 -0.02925 0.01102 0.00000 0.40365 40 A24 -0.01965 -0.03372 -0.00026 0.40628 41 A25 0.10950 0.08806 0.00000 0.42601 42 A26 0.03822 0.10393 0.03664 0.58996 43 A27 0.00366 -0.03709 0.000001000.00000 44 A28 0.10950 0.08806 0.000001000.00000 45 A29 0.00366 -0.03709 0.000001000.00000 46 A30 0.03822 0.10393 0.000001000.00000 47 D1 0.17070 0.23137 0.000001000.00000 48 D2 0.16902 0.23355 0.000001000.00000 49 D3 -0.00385 0.04867 0.000001000.00000 50 D4 -0.00553 0.05085 0.000001000.00000 51 D5 0.06177 0.04968 0.000001000.00000 52 D6 0.17070 0.23137 0.000001000.00000 53 D7 -0.00385 0.04867 0.000001000.00000 54 D8 0.06009 0.05186 0.000001000.00000 55 D9 0.16902 0.23355 0.000001000.00000 56 D10 -0.00553 0.05085 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00909 0.02985 0.000001000.00000 59 D13 0.00164 0.05001 0.000001000.00000 60 D14 -0.00164 -0.05001 0.000001000.00000 61 D15 -0.01073 -0.02016 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00909 -0.02985 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01073 0.02016 0.000001000.00000 66 D20 -0.06177 -0.04968 0.000001000.00000 67 D21 -0.06009 -0.05186 0.000001000.00000 68 D22 0.00385 -0.04867 0.000001000.00000 69 D23 0.00553 -0.05085 0.000001000.00000 70 D24 -0.17070 -0.23137 0.000001000.00000 71 D25 -0.16902 -0.23355 0.000001000.00000 72 D26 0.00385 -0.04867 0.000001000.00000 73 D27 -0.17070 -0.23137 0.000001000.00000 74 D28 0.00553 -0.05085 0.000001000.00000 75 D29 -0.16902 -0.23355 0.000001000.00000 76 D30 0.06177 0.04968 0.000001000.00000 77 D31 0.06009 0.05186 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00909 0.02985 0.000001000.00000 80 D34 0.00164 0.05001 0.000001000.00000 81 D35 -0.00164 -0.05001 0.000001000.00000 82 D36 -0.01073 -0.02016 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00909 -0.02985 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01073 0.02016 0.000001000.00000 87 D41 -0.06177 -0.04968 0.000001000.00000 88 D42 -0.06009 -0.05186 0.000001000.00000 RFO step: Lambda0=4.245076257D-02 Lambda=-2.21520975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.04339573 RMS(Int)= 0.00102868 Iteration 2 RMS(Cart)= 0.00156481 RMS(Int)= 0.00020382 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00020382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60872 -0.00810 0.00000 -0.00173 -0.00173 2.60698 R2 2.03111 -0.00173 0.00000 -0.00187 -0.00187 2.02924 R3 2.03349 -0.00150 0.00000 -0.00157 -0.00157 2.03192 R4 2.60872 -0.00810 0.00000 -0.00173 -0.00173 2.60698 R5 2.03909 -0.00439 0.00000 -0.00051 -0.00051 2.03858 R6 4.38942 0.00515 0.00000 -0.10674 -0.10674 4.28268 R7 2.03111 -0.00173 0.00000 -0.00187 -0.00187 2.02924 R8 2.03349 -0.00150 0.00000 -0.00157 -0.00157 2.03192 R9 2.60872 -0.00810 0.00000 -0.00173 -0.00173 2.60698 R10 2.03349 -0.00150 0.00000 -0.00157 -0.00157 2.03192 R11 2.03111 -0.00173 0.00000 -0.00187 -0.00187 2.02924 R12 2.60872 -0.00810 0.00000 -0.00173 -0.00173 2.60698 R13 2.03909 -0.00439 0.00000 -0.00051 -0.00051 2.03858 R14 2.03349 -0.00150 0.00000 -0.00157 -0.00157 2.03192 R15 2.03111 -0.00173 0.00000 -0.00187 -0.00187 2.02924 R16 4.38942 0.00515 0.00000 -0.10674 -0.10674 4.28268 A1 2.11492 -0.00104 0.00000 -0.00220 -0.00246 2.11246 A2 2.07902 -0.00002 0.00000 -0.00018 0.00035 2.07937 A3 2.01845 0.00111 0.00000 0.00150 0.00124 2.01969 A4 2.10786 0.00644 0.00000 -0.00496 -0.00518 2.10268 A5 2.06573 -0.00392 0.00000 -0.00252 -0.00272 2.06302 A6 2.06573 -0.00392 0.00000 -0.00252 -0.00272 2.06302 A7 1.64023 0.00701 0.00000 0.04297 0.04285 1.68308 A8 2.11492 -0.00104 0.00000 -0.00220 -0.00246 2.11246 A9 2.07902 -0.00002 0.00000 -0.00018 0.00035 2.07937 A10 1.72371 0.00185 0.00000 -0.00084 -0.00091 1.72281 A11 1.70210 -0.00943 0.00000 -0.04203 -0.04202 1.66008 A12 2.01845 0.00111 0.00000 0.00150 0.00124 2.01969 A13 1.64023 0.00701 0.00000 0.04297 0.04285 1.68308 A14 1.70210 -0.00943 0.00000 -0.04203 -0.04202 1.66008 A15 1.72371 0.00185 0.00000 -0.00084 -0.00091 1.72281 A16 2.07902 -0.00002 0.00000 -0.00018 0.00035 2.07937 A17 2.11492 -0.00104 0.00000 -0.00220 -0.00246 2.11246 A18 2.01845 0.00111 0.00000 0.00150 0.00124 2.01969 A19 2.10786 0.00644 0.00000 -0.00496 -0.00518 2.10268 A20 2.06573 -0.00392 0.00000 -0.00252 -0.00272 2.06302 A21 2.06573 -0.00392 0.00000 -0.00252 -0.00272 2.06302 A22 2.07902 -0.00002 0.00000 -0.00018 0.00035 2.07937 A23 2.11492 -0.00104 0.00000 -0.00220 -0.00246 2.11246 A24 2.01845 0.00111 0.00000 0.00150 0.00124 2.01969 A25 1.64023 0.00701 0.00000 0.04296 0.04285 1.68308 A26 1.72371 0.00185 0.00000 -0.00084 -0.00091 1.72281 A27 1.70210 -0.00943 0.00000 -0.04203 -0.04202 1.66008 A28 1.64023 0.00701 0.00000 0.04296 0.04285 1.68308 A29 1.70210 -0.00943 0.00000 -0.04203 -0.04202 1.66008 A30 1.72371 0.00185 0.00000 -0.00084 -0.00091 1.72281 D1 -3.04188 -0.00697 0.00000 -0.04995 -0.04997 -3.09184 D2 0.41865 -0.00129 0.00000 -0.01418 -0.01419 0.40445 D3 -0.31277 -0.00655 0.00000 -0.05205 -0.05207 -0.36483 D4 -3.13543 -0.00087 0.00000 -0.01628 -0.01629 3.13147 D5 -1.44814 0.01341 0.00000 0.07582 0.07583 -1.37232 D6 3.04188 0.00697 0.00000 0.04994 0.04997 3.09184 D7 0.31277 0.00655 0.00000 0.05205 0.05207 0.36483 D8 1.37452 0.00773 0.00000 0.04005 0.04005 1.41457 D9 -0.41865 0.00129 0.00000 0.01418 0.01419 -0.40445 D10 3.13543 0.00087 0.00000 0.01628 0.01629 -3.13147 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09580 -0.00014 0.00000 0.00151 0.00098 2.09678 D13 -2.13620 -0.00085 0.00000 -0.00733 -0.00759 -2.14379 D14 2.13620 0.00085 0.00000 0.00733 0.00759 2.14379 D15 -2.05118 0.00071 0.00000 0.00883 0.00857 -2.04261 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09580 0.00014 0.00000 -0.00151 -0.00098 -2.09678 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05118 -0.00071 0.00000 -0.00883 -0.00857 2.04261 D20 1.44814 -0.01341 0.00000 -0.07582 -0.07583 1.37232 D21 -1.37452 -0.00773 0.00000 -0.04005 -0.04005 -1.41457 D22 -0.31277 -0.00655 0.00000 -0.05205 -0.05207 -0.36483 D23 -3.13543 -0.00087 0.00000 -0.01628 -0.01629 3.13147 D24 -3.04188 -0.00697 0.00000 -0.04994 -0.04997 -3.09184 D25 0.41865 -0.00129 0.00000 -0.01418 -0.01419 0.40445 D26 0.31277 0.00655 0.00000 0.05205 0.05207 0.36483 D27 3.04188 0.00697 0.00000 0.04995 0.04997 3.09184 D28 3.13543 0.00087 0.00000 0.01628 0.01629 -3.13147 D29 -0.41865 0.00129 0.00000 0.01418 0.01419 -0.40445 D30 1.44814 -0.01341 0.00000 -0.07582 -0.07583 1.37232 D31 -1.37452 -0.00773 0.00000 -0.04005 -0.04005 -1.41457 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09580 0.00014 0.00000 -0.00151 -0.00098 -2.09678 D34 2.13620 0.00085 0.00000 0.00733 0.00759 2.14379 D35 -2.13620 -0.00085 0.00000 -0.00733 -0.00759 -2.14379 D36 2.05118 -0.00071 0.00000 -0.00883 -0.00857 2.04261 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09580 -0.00014 0.00000 0.00151 0.00098 2.09678 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05118 0.00071 0.00000 0.00883 0.00857 -2.04261 D41 -1.44814 0.01341 0.00000 0.07582 0.07583 -1.37232 D42 1.37452 0.00773 0.00000 0.04005 0.04005 1.41457 Item Value Threshold Converged? Maximum Force 0.013410 0.000450 NO RMS Force 0.005259 0.000300 NO Maximum Displacement 0.122947 0.001800 NO RMS Displacement 0.043347 0.001200 NO Predicted change in Energy=-8.741271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948065 0.712770 2.553203 2 6 0 0.074322 1.250295 1.630805 3 6 0 -0.693746 0.427926 0.832710 4 6 0 0.944178 -0.094941 -0.643744 5 6 0 1.935673 0.656104 -0.047048 6 6 0 2.585990 0.189902 1.076749 7 1 0 1.516727 1.343691 3.210214 8 1 0 0.234146 2.267734 1.309844 9 1 0 1.965589 1.715013 -0.250908 10 1 0 2.573794 -0.864054 1.289303 11 1 0 3.389690 0.745794 1.521894 12 1 0 0.797288 -0.296948 2.890676 13 1 0 -1.409355 0.836035 0.143903 14 1 0 -0.870544 -0.586306 1.142915 15 1 0 0.905962 -1.153412 -0.458458 16 1 0 0.463608 0.238137 -1.544418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379557 0.000000 3 C 2.395157 1.379557 0.000000 4 C 3.297405 2.782064 2.266297 0.000000 5 C 2.782064 2.575437 2.782064 1.379557 0.000000 6 C 2.266297 2.782064 3.297405 2.395157 1.379557 7 H 1.073827 2.140978 3.373033 4.153368 3.355301 8 H 2.115073 1.078769 2.115073 3.146885 2.708080 9 H 3.146885 2.708080 3.146885 2.115073 1.078769 10 H 2.593609 3.291572 3.543234 2.642697 2.122242 11 H 2.650702 3.355301 4.153368 3.373033 2.140978 12 H 1.075245 2.122242 2.642697 3.543234 3.291572 13 H 3.373033 2.140978 1.073827 2.650702 3.355301 14 H 2.642697 2.122242 1.075245 2.593609 3.291572 15 H 3.543234 3.291572 2.593609 1.075245 2.122242 16 H 4.153368 3.355301 2.650702 1.073827 2.140978 6 7 8 9 10 6 C 0.000000 7 H 2.650702 0.000000 8 H 3.146885 2.471897 0.000000 9 H 2.115073 3.509805 2.395693 0.000000 10 H 1.075245 3.111499 3.909280 3.064922 0.000000 11 H 1.073827 2.591505 3.509805 2.471897 1.819724 12 H 2.593609 1.819724 3.064922 3.909280 2.458044 13 H 4.153368 4.268716 2.471897 3.509805 4.479700 14 H 3.543234 3.701038 3.064922 3.909280 3.458618 15 H 2.642697 4.479700 3.909280 3.064922 2.433117 16 H 3.373033 4.993780 3.509805 2.471897 3.701038 11 12 13 14 15 11 H 0.000000 12 H 3.111499 0.000000 13 H 4.993780 3.701038 0.000000 14 H 4.479700 2.433117 1.819724 0.000000 15 H 3.701038 3.458618 3.111499 2.458044 0.000000 16 H 4.268716 4.479700 2.591505 3.111499 1.819724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197578 1.133148 -0.200074 2 6 0 0.000000 1.287719 0.467077 3 6 0 1.197578 1.133148 -0.200074 4 6 0 1.197578 -1.133148 -0.200074 5 6 0 0.000000 -1.287719 0.467077 6 6 0 -1.197578 -1.133148 -0.200074 7 1 0 -2.134358 1.295753 0.299032 8 1 0 0.000000 1.197847 1.542095 9 1 0 0.000000 -1.197847 1.542095 10 1 0 -1.216559 -1.229022 -1.270868 11 1 0 -2.134358 -1.295753 0.299032 12 1 0 -1.216559 1.229022 -1.270868 13 1 0 2.134358 1.295753 0.299032 14 1 0 1.216559 1.229022 -1.270868 15 1 0 1.216559 -1.229022 -1.270868 16 1 0 2.134358 -1.295753 0.299032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128539 3.7161685 2.4025333 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 228.5091776838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.589468037 A.U. after 10 cycles Convg = 0.6382D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004831290 0.004978452 -0.008193946 2 6 -0.013469770 -0.010180764 0.014539289 3 6 0.007548658 0.005449898 -0.005346351 4 6 -0.003554439 0.008994288 0.004662170 5 6 0.010898256 -0.017959656 -0.007426465 6 6 -0.006271808 0.008522842 0.001814576 7 1 0.001059321 -0.000221935 -0.002142614 8 1 -0.006700826 -0.000500965 0.006477322 9 1 0.006232001 -0.004629451 -0.005180549 10 1 0.000850455 0.000871527 -0.000244630 11 1 -0.002139034 0.000799061 0.000740438 12 1 0.000022277 0.001135902 0.000501903 13 1 0.002210016 -0.000022297 -0.000936774 14 1 -0.000678117 0.001014388 -0.000232057 15 1 0.000150060 0.000750013 -0.000978591 16 1 -0.000988340 0.000998699 0.001946278 ------------------------------------------------------------------- Cartesian Forces: Max 0.017959656 RMS 0.005876242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010013664 RMS 0.003831161 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04198 0.01621 0.01672 0.02003 0.02757 Eigenvalues --- 0.03875 0.00606 0.04968 0.05595 0.05820 Eigenvalues --- 0.06253 0.06378 0.06809 0.07159 0.07159 Eigenvalues --- 0.07816 0.07881 0.07897 0.07944 0.08878 Eigenvalues --- 0.08945 0.09306 0.14252 0.14979 0.14992 Eigenvalues --- 0.15541 0.18218 0.32644 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34494 0.34598 0.38481 0.40360 0.40624 Eigenvalues --- 0.42536 0.586121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00043 0.00000 0.00000 -0.00043 0.00000 R6 R7 R8 R9 R10 1 0.43797 0.00000 0.00000 -0.00043 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00043 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43797 0.02164 -0.04574 -0.03723 0.00000 A5 A6 A7 A8 A9 1 0.01376 -0.01376 -0.08451 -0.02164 0.04574 A10 A11 A12 A13 A14 1 -0.10559 0.04212 0.03723 -0.08451 0.04212 A15 A16 A17 A18 A19 1 -0.10559 0.04574 -0.02164 0.03723 0.00000 A20 A21 A22 A23 A24 1 -0.01376 0.01376 -0.04574 0.02164 -0.03723 A25 A26 A27 A28 A29 1 0.08451 0.10559 -0.04212 0.08451 -0.04212 A30 D1 D2 D3 D4 1 0.10559 0.23452 0.23726 0.05653 0.05927 D5 D6 D7 D8 D9 1 0.04738 0.23452 0.05653 0.05011 0.23726 D10 D11 D12 D13 D14 1 0.05927 0.00000 0.04008 0.06863 -0.06863 D15 D16 D17 D18 D19 1 -0.02855 0.00000 -0.04008 0.00000 0.02855 D20 D21 D22 D23 D24 1 -0.04738 -0.05011 -0.05653 -0.05927 -0.23452 D25 D26 D27 D28 D29 1 -0.23726 -0.05653 -0.23452 -0.05927 -0.23726 D30 D31 D32 D33 D34 1 0.04738 0.05011 0.00000 0.04008 0.06863 D35 D36 D37 D38 D39 1 -0.06863 -0.02855 0.00000 -0.04008 0.00000 D40 D41 D42 1 0.02855 -0.04738 -0.05011 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9028 Tangent TS vect // Eig F Eigenval 1 R1 0.05413 0.00043 0.00000 0.04198 2 R2 0.00411 0.00000 0.00000 0.01621 3 R3 0.00302 0.00000 -0.01695 0.01672 4 R4 -0.05413 -0.00043 0.00000 0.02003 5 R5 0.00000 0.00000 0.01148 0.02757 6 R6 0.57825 0.43797 0.00000 0.03875 7 R7 -0.00411 0.00000 0.00000 0.00606 8 R8 -0.00302 0.00000 0.00000 0.04968 9 R9 -0.05413 -0.00043 0.00000 0.05595 10 R10 -0.00302 0.00000 0.00000 0.05820 11 R11 -0.00411 0.00000 0.00000 0.06253 12 R12 0.05413 0.00043 -0.00766 0.06378 13 R13 0.00000 0.00000 0.00000 0.06809 14 R14 0.00302 0.00000 -0.00695 0.07159 15 R15 0.00411 0.00000 0.00000 0.07159 16 R16 -0.57825 -0.43797 0.00000 0.07816 17 A1 -0.03165 0.02164 0.00000 0.07881 18 A2 -0.01120 -0.04574 0.00000 0.07897 19 A3 -0.01884 -0.03723 0.00140 0.07944 20 A4 0.00000 0.00000 0.00000 0.08878 21 A5 -0.00905 0.01376 0.00000 0.08945 22 A6 0.00905 -0.01376 0.00365 0.09306 23 A7 -0.10927 -0.08451 0.00000 0.14252 24 A8 0.03165 -0.02164 0.00000 0.14979 25 A9 0.01120 0.04574 0.00000 0.14992 26 A10 -0.03879 -0.10559 -0.00767 0.15541 27 A11 -0.00335 0.04212 0.00000 0.18218 28 A12 0.01884 0.03723 0.00405 0.32644 29 A13 -0.10927 -0.08451 0.00000 0.34436 30 A14 -0.00335 0.04212 0.00000 0.34436 31 A15 -0.03879 -0.10559 0.00000 0.34436 32 A16 0.01120 0.04574 -0.00048 0.34437 33 A17 0.03165 -0.02164 0.00000 0.34440 34 A18 0.01884 0.03723 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00905 -0.01376 -0.00261 0.34494 37 A21 -0.00905 0.01376 0.00000 0.34598 38 A22 -0.01120 -0.04574 0.00000 0.38481 39 A23 -0.03165 0.02164 0.00000 0.40360 40 A24 -0.01884 -0.03723 0.00207 0.40624 41 A25 0.10927 0.08451 0.00000 0.42536 42 A26 0.03879 0.10559 0.02576 0.58612 43 A27 0.00335 -0.04212 0.000001000.00000 44 A28 0.10927 0.08451 0.000001000.00000 45 A29 0.00335 -0.04212 0.000001000.00000 46 A30 0.03879 0.10559 0.000001000.00000 47 D1 0.17014 0.23452 0.000001000.00000 48 D2 0.16835 0.23726 0.000001000.00000 49 D3 -0.00415 0.05653 0.000001000.00000 50 D4 -0.00595 0.05927 0.000001000.00000 51 D5 0.06126 0.04738 0.000001000.00000 52 D6 0.17014 0.23452 0.000001000.00000 53 D7 -0.00415 0.05653 0.000001000.00000 54 D8 0.05946 0.05011 0.000001000.00000 55 D9 0.16835 0.23726 0.000001000.00000 56 D10 -0.00595 0.05927 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00765 0.04008 0.000001000.00000 59 D13 0.00405 0.06863 0.000001000.00000 60 D14 -0.00405 -0.06863 0.000001000.00000 61 D15 -0.01169 -0.02855 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00765 -0.04008 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01169 0.02855 0.000001000.00000 66 D20 -0.06126 -0.04738 0.000001000.00000 67 D21 -0.05946 -0.05011 0.000001000.00000 68 D22 0.00415 -0.05653 0.000001000.00000 69 D23 0.00595 -0.05927 0.000001000.00000 70 D24 -0.17014 -0.23452 0.000001000.00000 71 D25 -0.16835 -0.23726 0.000001000.00000 72 D26 0.00415 -0.05653 0.000001000.00000 73 D27 -0.17014 -0.23452 0.000001000.00000 74 D28 0.00595 -0.05927 0.000001000.00000 75 D29 -0.16835 -0.23726 0.000001000.00000 76 D30 0.06126 0.04738 0.000001000.00000 77 D31 0.05946 0.05011 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00765 0.04008 0.000001000.00000 80 D34 0.00405 0.06863 0.000001000.00000 81 D35 -0.00405 -0.06863 0.000001000.00000 82 D36 -0.01169 -0.02855 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00765 -0.04008 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01169 0.02855 0.000001000.00000 87 D41 -0.06126 -0.04738 0.000001000.00000 88 D42 -0.05946 -0.05011 0.000001000.00000 RFO step: Lambda0=4.198153798D-02 Lambda=-1.50950495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.04011736 RMS(Int)= 0.00096126 Iteration 2 RMS(Cart)= 0.00147915 RMS(Int)= 0.00019038 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00019038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60698 -0.00473 0.00000 0.00112 0.00112 2.60810 R2 2.02924 -0.00088 0.00000 -0.00077 -0.00077 2.02847 R3 2.03192 -0.00091 0.00000 -0.00115 -0.00115 2.03077 R4 2.60698 -0.00473 0.00000 0.00112 0.00112 2.60810 R5 2.03858 -0.00339 0.00000 -0.00073 -0.00073 2.03784 R6 4.28268 0.00358 0.00000 -0.10460 -0.10459 4.17809 R7 2.02924 -0.00088 0.00000 -0.00077 -0.00077 2.02847 R8 2.03192 -0.00091 0.00000 -0.00115 -0.00115 2.03077 R9 2.60698 -0.00473 0.00000 0.00112 0.00112 2.60810 R10 2.03192 -0.00091 0.00000 -0.00115 -0.00115 2.03077 R11 2.02924 -0.00088 0.00000 -0.00077 -0.00077 2.02847 R12 2.60698 -0.00473 0.00000 0.00112 0.00112 2.60810 R13 2.03858 -0.00339 0.00000 -0.00073 -0.00073 2.03784 R14 2.03192 -0.00091 0.00000 -0.00115 -0.00115 2.03077 R15 2.02924 -0.00088 0.00000 -0.00077 -0.00077 2.02847 R16 4.28268 0.00358 0.00000 -0.10459 -0.10459 4.17809 A1 2.11246 -0.00086 0.00000 -0.00301 -0.00340 2.10905 A2 2.07937 0.00002 0.00000 -0.00161 -0.00125 2.07812 A3 2.01969 0.00054 0.00000 -0.00195 -0.00204 2.01765 A4 2.10268 0.00534 0.00000 -0.00220 -0.00242 2.10026 A5 2.06302 -0.00319 0.00000 -0.00313 -0.00321 2.05981 A6 2.06302 -0.00319 0.00000 -0.00313 -0.00321 2.05981 A7 1.68308 0.00485 0.00000 0.04101 0.04065 1.72372 A8 2.11246 -0.00086 0.00000 -0.00301 -0.00340 2.10905 A9 2.07937 0.00002 0.00000 -0.00161 -0.00125 2.07812 A10 1.72281 0.00196 0.00000 0.00536 0.00542 1.72822 A11 1.66008 -0.00637 0.00000 -0.03205 -0.03195 1.62813 A12 2.01969 0.00054 0.00000 -0.00195 -0.00204 2.01765 A13 1.68308 0.00485 0.00000 0.04101 0.04065 1.72372 A14 1.66008 -0.00637 0.00000 -0.03205 -0.03195 1.62813 A15 1.72281 0.00196 0.00000 0.00536 0.00542 1.72822 A16 2.07937 0.00002 0.00000 -0.00161 -0.00125 2.07812 A17 2.11246 -0.00086 0.00000 -0.00301 -0.00340 2.10905 A18 2.01969 0.00054 0.00000 -0.00195 -0.00204 2.01765 A19 2.10268 0.00534 0.00000 -0.00220 -0.00242 2.10026 A20 2.06302 -0.00319 0.00000 -0.00313 -0.00321 2.05981 A21 2.06302 -0.00319 0.00000 -0.00313 -0.00321 2.05981 A22 2.07937 0.00002 0.00000 -0.00161 -0.00125 2.07812 A23 2.11246 -0.00086 0.00000 -0.00301 -0.00340 2.10905 A24 2.01969 0.00054 0.00000 -0.00195 -0.00204 2.01765 A25 1.68308 0.00485 0.00000 0.04100 0.04065 1.72372 A26 1.72281 0.00196 0.00000 0.00536 0.00542 1.72822 A27 1.66008 -0.00637 0.00000 -0.03205 -0.03195 1.62813 A28 1.68308 0.00485 0.00000 0.04100 0.04065 1.72372 A29 1.66008 -0.00637 0.00000 -0.03205 -0.03195 1.62813 A30 1.72281 0.00196 0.00000 0.00536 0.00542 1.72822 D1 -3.09184 -0.00474 0.00000 -0.04132 -0.04143 -3.13328 D2 0.40445 -0.00082 0.00000 -0.01413 -0.01418 0.39028 D3 -0.36483 -0.00544 0.00000 -0.05988 -0.05989 -0.42473 D4 3.13147 -0.00151 0.00000 -0.03269 -0.03264 3.09883 D5 -1.37232 0.01001 0.00000 0.07356 0.07365 -1.29867 D6 3.09184 0.00474 0.00000 0.04132 0.04143 3.13328 D7 0.36483 0.00544 0.00000 0.05988 0.05989 0.42473 D8 1.41457 0.00609 0.00000 0.04637 0.04639 1.46096 D9 -0.40445 0.00082 0.00000 0.01413 0.01418 -0.39028 D10 -3.13147 0.00151 0.00000 0.03269 0.03264 -3.09883 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09678 -0.00032 0.00000 -0.00056 -0.00096 2.09582 D13 -2.14379 -0.00081 0.00000 -0.00859 -0.00895 -2.15275 D14 2.14379 0.00081 0.00000 0.00859 0.00895 2.15275 D15 -2.04261 0.00048 0.00000 0.00802 0.00799 -2.03462 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09678 0.00032 0.00000 0.00056 0.00096 -2.09582 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04261 -0.00048 0.00000 -0.00802 -0.00799 2.03462 D20 1.37232 -0.01001 0.00000 -0.07356 -0.07365 1.29867 D21 -1.41457 -0.00609 0.00000 -0.04637 -0.04639 -1.46096 D22 -0.36483 -0.00544 0.00000 -0.05988 -0.05989 -0.42473 D23 3.13147 -0.00151 0.00000 -0.03269 -0.03264 3.09883 D24 -3.09184 -0.00474 0.00000 -0.04132 -0.04143 -3.13328 D25 0.40445 -0.00082 0.00000 -0.01413 -0.01418 0.39028 D26 0.36483 0.00544 0.00000 0.05988 0.05989 0.42473 D27 3.09184 0.00474 0.00000 0.04132 0.04143 3.13328 D28 -3.13147 0.00151 0.00000 0.03269 0.03264 -3.09883 D29 -0.40445 0.00082 0.00000 0.01413 0.01418 -0.39028 D30 1.37232 -0.01001 0.00000 -0.07356 -0.07365 1.29867 D31 -1.41457 -0.00609 0.00000 -0.04637 -0.04639 -1.46096 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09678 0.00032 0.00000 0.00056 0.00096 -2.09582 D34 2.14379 0.00081 0.00000 0.00858 0.00895 2.15275 D35 -2.14379 -0.00081 0.00000 -0.00858 -0.00895 -2.15275 D36 2.04261 -0.00048 0.00000 -0.00802 -0.00799 2.03462 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09678 -0.00032 0.00000 -0.00056 -0.00096 2.09582 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04261 0.00048 0.00000 0.00802 0.00799 -2.03462 D41 -1.37232 0.01001 0.00000 0.07356 0.07365 -1.29867 D42 1.41457 0.00609 0.00000 0.04637 0.04639 1.46096 Item Value Threshold Converged? Maximum Force 0.010014 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.126647 0.001800 NO RMS Displacement 0.040015 0.001200 NO Predicted change in Energy=-6.251150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968174 0.709905 2.534046 2 6 0 0.053218 1.247210 1.651455 3 6 0 -0.673203 0.425137 0.814008 4 6 0 0.924719 -0.084961 -0.626386 5 6 0 1.955033 0.640103 -0.062874 6 6 0 2.566096 0.199808 1.093652 7 1 0 1.531988 1.341093 3.194309 8 1 0 0.167127 2.282337 1.371380 9 1 0 2.031402 1.687213 -0.309109 10 1 0 2.534583 -0.846935 1.334857 11 1 0 3.373164 0.753343 1.534642 12 1 0 0.847646 -0.308422 2.855491 13 1 0 -1.392349 0.833739 0.129827 14 1 0 -0.830990 -0.599654 1.096408 15 1 0 0.855947 -1.138167 -0.424226 16 1 0 0.448827 0.245989 -1.529841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380148 0.000000 3 C 2.394523 1.380148 0.000000 4 C 3.259146 2.778985 2.210948 0.000000 5 C 2.778985 2.631426 2.778985 1.380148 0.000000 6 C 2.210948 2.778985 3.259146 2.394523 1.380148 7 H 1.073420 2.139152 3.371598 4.123120 3.358511 8 H 2.113294 1.078380 2.113294 3.188905 2.819685 9 H 3.188905 2.819685 3.188905 2.113294 1.078380 10 H 2.513054 3.262339 3.489891 2.649290 2.121511 11 H 2.604740 3.358511 4.123120 3.371598 2.139152 12 H 1.074636 2.121511 2.649290 3.489891 3.262339 13 H 3.371598 2.139152 1.073420 2.604740 3.358511 14 H 2.649290 2.121511 1.074636 2.513054 3.262339 15 H 3.489891 3.262339 2.513054 1.074636 2.121511 16 H 4.123120 3.358511 2.604740 1.073420 2.139152 6 7 8 9 10 6 C 0.000000 7 H 2.604740 0.000000 8 H 3.188905 2.464113 0.000000 9 H 2.113294 3.555721 2.579484 0.000000 10 H 1.074636 3.041418 3.924095 3.062306 0.000000 11 H 1.073420 2.547523 3.555721 2.464113 1.817696 12 H 2.513054 1.817696 3.062306 3.924095 2.334112 13 H 4.123120 4.266170 2.464113 3.555721 4.438193 14 H 3.489891 3.708282 3.062306 3.924095 3.383059 15 H 2.649290 4.438193 3.924095 3.062306 2.448879 16 H 3.371598 4.968911 3.555721 2.464113 3.708282 11 12 13 14 15 11 H 0.000000 12 H 3.041418 0.000000 13 H 4.968911 3.708282 0.000000 14 H 4.438193 2.448879 1.817696 0.000000 15 H 3.708282 3.383059 3.041418 2.334112 0.000000 16 H 4.266170 4.438193 2.547523 3.041418 1.817696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197262 1.105474 -0.195843 2 6 0 0.000000 1.315713 0.457742 3 6 0 1.197262 1.105474 -0.195843 4 6 0 1.197262 -1.105474 -0.195843 5 6 0 0.000000 -1.315713 0.457742 6 6 0 -1.197262 -1.105474 -0.195843 7 1 0 -2.133085 1.273762 0.302299 8 1 0 0.000000 1.289742 1.535809 9 1 0 0.000000 -1.289742 1.535809 10 1 0 -1.224439 -1.167056 -1.268369 11 1 0 -2.133085 -1.273762 0.302299 12 1 0 -1.224439 1.167056 -1.268369 13 1 0 2.133085 1.273762 0.302299 14 1 0 1.224439 1.167056 -1.268369 15 1 0 1.224439 -1.167056 -1.268369 16 1 0 2.133085 -1.273762 0.302299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5259821 3.7697846 2.4206105 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 229.1711432845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.595684146 A.U. after 10 cycles Convg = 0.5822D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003995289 0.004336120 -0.006334737 2 6 -0.008619085 -0.008820782 0.009685279 3 6 0.005772100 0.004644385 -0.004472774 4 6 -0.002921046 0.007419458 0.003363376 5 6 0.006564060 -0.013667627 -0.004001067 6 6 -0.004697857 0.007111192 0.001501413 7 1 0.000341069 0.000074229 -0.001007782 8 1 -0.005350222 -0.000680720 0.005218244 9 1 0.004926039 -0.003961163 -0.004044953 10 1 0.001626241 0.000252430 -0.000826790 11 1 -0.000939508 0.000483022 0.000146552 12 1 -0.000767065 0.001016435 0.001330577 13 1 0.001000891 0.000188704 -0.000316339 14 1 -0.001522263 0.000885413 0.000539187 15 1 0.000871043 0.000121408 -0.001618180 16 1 -0.000279686 0.000597497 0.000837995 ------------------------------------------------------------------- Cartesian Forces: Max 0.013667627 RMS 0.004383030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006983232 RMS 0.002717943 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.04142 0.01552 0.01714 0.02014 0.02785 Eigenvalues --- 0.03973 0.00600 0.05126 0.05517 0.05903 Eigenvalues --- 0.06309 0.06541 0.06774 0.06909 0.07102 Eigenvalues --- 0.07899 0.07969 0.08023 0.08055 0.08708 Eigenvalues --- 0.09148 0.09506 0.14802 0.14849 0.14853 Eigenvalues --- 0.15533 0.18512 0.32560 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34495 0.34598 0.38472 0.40378 0.40583 Eigenvalues --- 0.42448 0.583051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00045 0.00000 0.00000 -0.00045 0.00000 R6 R7 R8 R9 R10 1 0.41125 0.00000 0.00000 -0.00045 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00045 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41125 0.03207 -0.05236 -0.04077 0.00000 A5 A6 A7 A8 A9 1 0.01486 -0.01486 -0.07975 -0.03207 0.05236 A10 A11 A12 A13 A14 1 -0.10702 0.04890 0.04077 -0.07975 0.04890 A15 A16 A17 A18 A19 1 -0.10702 0.05236 -0.03207 0.04077 0.00000 A20 A21 A22 A23 A24 1 -0.01486 0.01486 -0.05236 0.03207 -0.04077 A25 A26 A27 A28 A29 1 0.07975 0.10702 -0.04890 0.07975 -0.04890 A30 D1 D2 D3 D4 1 0.10702 0.23741 0.24059 0.06713 0.07031 D5 D6 D7 D8 D9 1 0.04405 0.23741 0.06713 0.04722 0.24059 D10 D11 D12 D13 D14 1 0.07031 0.00000 0.05152 0.08793 -0.08793 D15 D16 D17 D18 D19 1 -0.03641 0.00000 -0.05152 0.00000 0.03641 D20 D21 D22 D23 D24 1 -0.04405 -0.04722 -0.06713 -0.07031 -0.23741 D25 D26 D27 D28 D29 1 -0.24059 -0.06713 -0.23741 -0.07031 -0.24059 D30 D31 D32 D33 D34 1 0.04405 0.04722 0.00000 0.05152 0.08793 D35 D36 D37 D38 D39 1 -0.08793 -0.03641 0.00000 -0.05152 0.00000 D40 D41 D42 1 0.03641 -0.04405 -0.04722 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8715 Tangent TS vect // Eig F Eigenval 1 R1 0.05396 0.00045 0.00000 0.04142 2 R2 0.00411 0.00000 0.00000 0.01552 3 R3 0.00302 0.00000 -0.01226 0.01714 4 R4 -0.05396 -0.00045 0.00000 0.02014 5 R5 0.00000 0.00000 0.00795 0.02785 6 R6 0.57927 0.41125 0.00000 0.03973 7 R7 -0.00411 0.00000 0.00000 0.00600 8 R8 -0.00302 0.00000 0.00000 0.05126 9 R9 -0.05396 -0.00045 0.00000 0.05517 10 R10 -0.00302 0.00000 0.00000 0.05903 11 R11 -0.00411 0.00000 0.00000 0.06309 12 R12 0.05396 0.00045 -0.00227 0.06541 13 R13 0.00000 0.00000 0.00000 0.06774 14 R14 0.00302 0.00000 0.00000 0.06909 15 R15 0.00411 0.00000 -0.00585 0.07102 16 R16 -0.57927 -0.41125 0.00000 0.07899 17 A1 -0.03483 0.03207 0.00000 0.07969 18 A2 -0.01106 -0.05236 0.00000 0.08023 19 A3 -0.01871 -0.04077 0.00193 0.08055 20 A4 0.00000 0.00000 0.00000 0.08708 21 A5 -0.00853 0.01486 0.00000 0.09148 22 A6 0.00853 -0.01486 0.00235 0.09506 23 A7 -0.10917 -0.07975 0.00000 0.14802 24 A8 0.03483 -0.03207 0.00000 0.14849 25 A9 0.01106 0.05236 0.00000 0.14853 26 A10 -0.03950 -0.10702 -0.00496 0.15533 27 A11 -0.00297 0.04890 0.00000 0.18512 28 A12 0.01871 0.04077 0.00326 0.32560 29 A13 -0.10917 -0.07975 0.00000 0.34436 30 A14 -0.00297 0.04890 0.00000 0.34436 31 A15 -0.03950 -0.10702 0.00000 0.34436 32 A16 0.01106 0.05236 -0.00029 0.34437 33 A17 0.03483 -0.03207 0.00000 0.34440 34 A18 0.01871 0.04077 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00853 -0.01486 -0.00134 0.34495 37 A21 -0.00853 0.01486 0.00000 0.34598 38 A22 -0.01106 -0.05236 0.00000 0.38472 39 A23 -0.03483 0.03207 0.00000 0.40378 40 A24 -0.01871 -0.04077 0.00256 0.40583 41 A25 0.10917 0.07975 0.00000 0.42448 42 A26 0.03950 0.10702 0.01855 0.58305 43 A27 0.00297 -0.04890 0.000001000.00000 44 A28 0.10917 0.07975 0.000001000.00000 45 A29 0.00297 -0.04890 0.000001000.00000 46 A30 0.03950 0.10702 0.000001000.00000 47 D1 0.16925 0.23741 0.000001000.00000 48 D2 0.16743 0.24059 0.000001000.00000 49 D3 -0.00448 0.06713 0.000001000.00000 50 D4 -0.00630 0.07031 0.000001000.00000 51 D5 0.06030 0.04405 0.000001000.00000 52 D6 0.16925 0.23741 0.000001000.00000 53 D7 -0.00448 0.06713 0.000001000.00000 54 D8 0.05848 0.04722 0.000001000.00000 55 D9 0.16743 0.24059 0.000001000.00000 56 D10 -0.00630 0.07031 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00629 0.05152 0.000001000.00000 59 D13 0.00656 0.08793 0.000001000.00000 60 D14 -0.00656 -0.08793 0.000001000.00000 61 D15 -0.01285 -0.03641 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00629 -0.05152 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01285 0.03641 0.000001000.00000 66 D20 -0.06030 -0.04405 0.000001000.00000 67 D21 -0.05848 -0.04722 0.000001000.00000 68 D22 0.00448 -0.06713 0.000001000.00000 69 D23 0.00630 -0.07031 0.000001000.00000 70 D24 -0.16925 -0.23741 0.000001000.00000 71 D25 -0.16743 -0.24059 0.000001000.00000 72 D26 0.00448 -0.06713 0.000001000.00000 73 D27 -0.16925 -0.23741 0.000001000.00000 74 D28 0.00630 -0.07031 0.000001000.00000 75 D29 -0.16743 -0.24059 0.000001000.00000 76 D30 0.06030 0.04405 0.000001000.00000 77 D31 0.05848 0.04722 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00629 0.05152 0.000001000.00000 80 D34 0.00656 0.08793 0.000001000.00000 81 D35 -0.00656 -0.08793 0.000001000.00000 82 D36 -0.01285 -0.03641 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00629 -0.05152 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01285 0.03641 0.000001000.00000 87 D41 -0.06030 -0.04405 0.000001000.00000 88 D42 -0.05848 -0.04722 0.000001000.00000 RFO step: Lambda0=4.142352724D-02 Lambda=-8.87417259D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03499319 RMS(Int)= 0.00087869 Iteration 2 RMS(Cart)= 0.00133226 RMS(Int)= 0.00019057 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00019057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60810 -0.00305 0.00000 0.00170 0.00170 2.60980 R2 2.02847 -0.00040 0.00000 -0.00015 -0.00015 2.02832 R3 2.03077 -0.00048 0.00000 -0.00068 -0.00068 2.03009 R4 2.60810 -0.00305 0.00000 0.00170 0.00170 2.60980 R5 2.03784 -0.00257 0.00000 -0.00042 -0.00042 2.03742 R6 4.17809 0.00356 0.00000 -0.09275 -0.09276 4.08532 R7 2.02847 -0.00040 0.00000 -0.00015 -0.00015 2.02832 R8 2.03077 -0.00048 0.00000 -0.00068 -0.00068 2.03009 R9 2.60810 -0.00305 0.00000 0.00170 0.00170 2.60980 R10 2.03077 -0.00048 0.00000 -0.00068 -0.00068 2.03009 R11 2.02847 -0.00040 0.00000 -0.00015 -0.00015 2.02832 R12 2.60810 -0.00305 0.00000 0.00170 0.00170 2.60980 R13 2.03784 -0.00257 0.00000 -0.00042 -0.00042 2.03742 R14 2.03077 -0.00048 0.00000 -0.00068 -0.00068 2.03009 R15 2.02847 -0.00040 0.00000 -0.00015 -0.00015 2.02832 R16 4.17809 0.00356 0.00000 -0.09276 -0.09276 4.08532 A1 2.10905 -0.00075 0.00000 -0.00524 -0.00576 2.10330 A2 2.07812 -0.00006 0.00000 -0.00345 -0.00339 2.07473 A3 2.01765 0.00021 0.00000 -0.00489 -0.00498 2.01266 A4 2.10026 0.00415 0.00000 -0.00262 -0.00284 2.09742 A5 2.05981 -0.00241 0.00000 -0.00203 -0.00203 2.05778 A6 2.05981 -0.00241 0.00000 -0.00203 -0.00203 2.05778 A7 1.72372 0.00304 0.00000 0.03786 0.03745 1.76117 A8 2.10905 -0.00075 0.00000 -0.00524 -0.00576 2.10330 A9 2.07812 -0.00006 0.00000 -0.00345 -0.00339 2.07473 A10 1.72822 0.00188 0.00000 0.00995 0.01009 1.73831 A11 1.62813 -0.00369 0.00000 -0.01721 -0.01705 1.61108 A12 2.01765 0.00021 0.00000 -0.00489 -0.00498 2.01266 A13 1.72372 0.00304 0.00000 0.03786 0.03745 1.76117 A14 1.62813 -0.00369 0.00000 -0.01721 -0.01705 1.61108 A15 1.72822 0.00188 0.00000 0.00995 0.01009 1.73831 A16 2.07812 -0.00006 0.00000 -0.00345 -0.00339 2.07473 A17 2.10905 -0.00075 0.00000 -0.00524 -0.00576 2.10330 A18 2.01765 0.00021 0.00000 -0.00489 -0.00498 2.01266 A19 2.10026 0.00415 0.00000 -0.00262 -0.00284 2.09742 A20 2.05981 -0.00241 0.00000 -0.00203 -0.00203 2.05778 A21 2.05981 -0.00241 0.00000 -0.00203 -0.00203 2.05778 A22 2.07812 -0.00006 0.00000 -0.00345 -0.00339 2.07473 A23 2.10905 -0.00075 0.00000 -0.00524 -0.00576 2.10330 A24 2.01765 0.00021 0.00000 -0.00489 -0.00498 2.01266 A25 1.72372 0.00304 0.00000 0.03786 0.03745 1.76117 A26 1.72822 0.00188 0.00000 0.00996 0.01009 1.73831 A27 1.62813 -0.00369 0.00000 -0.01721 -0.01705 1.61108 A28 1.72372 0.00304 0.00000 0.03786 0.03745 1.76117 A29 1.62813 -0.00369 0.00000 -0.01721 -0.01705 1.61108 A30 1.72822 0.00188 0.00000 0.00996 0.01009 1.73831 D1 -3.13328 -0.00292 0.00000 -0.03380 -0.03399 3.11592 D2 0.39028 -0.00043 0.00000 -0.01408 -0.01418 0.37610 D3 -0.42473 -0.00444 0.00000 -0.07056 -0.07053 -0.49526 D4 3.09883 -0.00194 0.00000 -0.05084 -0.05073 3.04810 D5 -1.29867 0.00698 0.00000 0.06933 0.06943 -1.22924 D6 3.13328 0.00292 0.00000 0.03381 0.03399 -3.11592 D7 0.42473 0.00444 0.00000 0.07056 0.07053 0.49526 D8 1.46096 0.00449 0.00000 0.04961 0.04962 1.51058 D9 -0.39028 0.00043 0.00000 0.01409 0.01418 -0.37610 D10 -3.09883 0.00194 0.00000 0.05085 0.05073 -3.04810 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09582 -0.00037 0.00000 -0.00127 -0.00151 2.09431 D13 -2.15275 -0.00064 0.00000 -0.00840 -0.00877 -2.16152 D14 2.15275 0.00064 0.00000 0.00840 0.00877 2.16152 D15 -2.03462 0.00027 0.00000 0.00712 0.00726 -2.02736 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09582 0.00037 0.00000 0.00127 0.00151 -2.09431 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03462 -0.00027 0.00000 -0.00712 -0.00726 2.02736 D20 1.29867 -0.00698 0.00000 -0.06933 -0.06943 1.22924 D21 -1.46096 -0.00449 0.00000 -0.04961 -0.04962 -1.51058 D22 -0.42473 -0.00444 0.00000 -0.07056 -0.07053 -0.49526 D23 3.09883 -0.00194 0.00000 -0.05085 -0.05073 3.04810 D24 -3.13328 -0.00292 0.00000 -0.03381 -0.03399 3.11592 D25 0.39028 -0.00043 0.00000 -0.01409 -0.01418 0.37610 D26 0.42473 0.00444 0.00000 0.07056 0.07053 0.49526 D27 3.13328 0.00292 0.00000 0.03380 0.03399 -3.11592 D28 -3.09883 0.00194 0.00000 0.05084 0.05073 -3.04810 D29 -0.39028 0.00043 0.00000 0.01408 0.01418 -0.37610 D30 1.29867 -0.00698 0.00000 -0.06932 -0.06943 1.22924 D31 -1.46096 -0.00449 0.00000 -0.04961 -0.04962 -1.51058 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09582 0.00037 0.00000 0.00128 0.00151 -2.09431 D34 2.15275 0.00064 0.00000 0.00840 0.00877 2.16152 D35 -2.15275 -0.00064 0.00000 -0.00840 -0.00877 -2.16152 D36 2.03462 -0.00027 0.00000 -0.00712 -0.00726 2.02736 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09582 -0.00037 0.00000 -0.00128 -0.00151 2.09431 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03462 0.00027 0.00000 0.00712 0.00726 -2.02736 D41 -1.29867 0.00698 0.00000 0.06932 0.06943 -1.22924 D42 1.46096 0.00449 0.00000 0.04961 0.04962 1.51058 Item Value Threshold Converged? Maximum Force 0.006983 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.127385 0.001800 NO RMS Displacement 0.034889 0.001200 NO Predicted change in Energy=-4.011112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986134 0.708118 2.516930 2 6 0 0.032942 1.241415 1.671764 3 6 0 -0.654973 0.423396 0.797174 4 6 0 0.907472 -0.075376 -0.611240 5 6 0 1.973131 0.622057 -0.077156 6 6 0 2.548579 0.209346 1.108515 7 1 0 1.540592 1.342234 3.182164 8 1 0 0.099718 2.290967 1.434278 9 1 0 2.096523 1.653536 -0.365676 10 1 0 2.510452 -0.832254 1.368675 11 1 0 3.361723 0.760883 1.540565 12 1 0 0.885467 -0.313518 2.833464 13 1 0 -1.380056 0.835521 0.121547 14 1 0 -0.806188 -0.607009 1.060738 15 1 0 0.818797 -1.125745 -0.404051 16 1 0 0.441075 0.254169 -1.520052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381046 0.000000 3 C 2.394130 1.381046 0.000000 4 C 3.225755 2.776841 2.161860 0.000000 5 C 2.776841 2.684522 2.776841 1.381046 0.000000 6 C 2.161860 2.776841 3.225755 2.394130 1.381046 7 H 1.073342 2.136465 3.369413 4.098826 3.365845 8 H 2.112648 1.078155 2.112648 3.230510 2.929056 9 H 3.230510 2.929056 3.230510 2.112648 1.078155 10 H 2.452504 3.244999 3.452996 2.657531 2.119944 11 H 2.568948 3.365845 4.098826 3.369413 2.136465 12 H 1.074275 2.119944 2.657531 3.452996 3.244999 13 H 3.369413 2.136465 1.073342 2.568948 3.365845 14 H 2.657531 2.119944 1.074275 2.452504 3.244999 15 H 3.452996 3.244999 2.452504 1.074275 2.119944 16 H 4.098826 3.365845 2.568948 1.073342 2.136465 6 7 8 9 10 6 C 0.000000 7 H 2.568948 0.000000 8 H 3.230510 2.455874 0.000000 9 H 2.112648 3.604599 2.762858 0.000000 10 H 1.074275 2.992954 3.945941 3.059161 0.000000 11 H 1.073342 2.519789 3.604599 2.455874 1.814468 12 H 2.452504 1.814468 3.059161 3.945941 2.248393 13 H 4.098826 4.260789 2.455874 3.604599 4.412805 14 H 3.452996 3.715828 3.059161 3.945941 3.338512 15 H 2.657531 4.412805 3.945941 3.059161 2.467872 16 H 3.369413 4.950117 3.604599 2.455874 3.715828 11 12 13 14 15 11 H 0.000000 12 H 2.992954 0.000000 13 H 4.950117 3.715828 0.000000 14 H 4.412805 2.467872 1.814468 0.000000 15 H 3.715828 3.338512 2.992954 2.248393 0.000000 16 H 4.260789 4.412805 2.519789 2.992954 1.814468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197065 1.080930 -0.190878 2 6 0 0.000000 1.342261 0.446326 3 6 0 1.197065 1.080930 -0.190878 4 6 0 1.197065 -1.080930 -0.190878 5 6 0 0.000000 -1.342261 0.446326 6 6 0 -1.197065 -1.080930 -0.190878 7 1 0 -2.130394 1.259895 0.308053 8 1 0 0.000000 1.381429 1.523770 9 1 0 0.000000 -1.381429 1.523770 10 1 0 -1.233936 -1.124196 -1.263648 11 1 0 -2.130394 -1.259895 0.308053 12 1 0 -1.233936 1.124196 -1.263648 13 1 0 2.130394 1.259895 0.308053 14 1 0 1.233936 1.124196 -1.263648 15 1 0 1.233936 -1.124196 -1.263648 16 1 0 2.130394 -1.259895 0.308053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5431743 3.8088210 2.4311008 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 229.6802293730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.599695695 A.U. after 10 cycles Convg = 0.5324D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002372991 0.003764606 -0.003340533 2 6 -0.004291382 -0.006721948 0.005208009 3 6 0.002818896 0.003841968 -0.002873257 4 6 -0.001550431 0.005236768 0.001065329 5 6 0.002854406 -0.009003065 -0.001233326 6 6 -0.001996337 0.005159406 0.000598054 7 1 -0.000021526 0.000211763 -0.000233826 8 1 -0.003870126 -0.000983092 0.003855896 9 1 0.003476152 -0.003328210 -0.002766164 10 1 0.001766829 -0.000121427 -0.000934441 11 1 -0.000148610 0.000252332 -0.000119270 12 1 -0.000999399 0.000761623 0.001559084 13 1 0.000194443 0.000249232 -0.000007506 14 1 -0.001719747 0.000636647 0.000804213 15 1 0.001046480 -0.000246403 -0.001689311 16 1 0.000067359 0.000289801 0.000107049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009003065 RMS 0.002826072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004257458 RMS 0.001828004 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.04080 0.01485 0.01672 0.02023 0.02845 Eigenvalues --- 0.04070 0.00595 0.05220 0.05444 0.06069 Eigenvalues --- 0.06369 0.06395 0.06688 0.06744 0.07185 Eigenvalues --- 0.07929 0.08065 0.08130 0.08194 0.08588 Eigenvalues --- 0.09438 0.09715 0.14739 0.14758 0.15328 Eigenvalues --- 0.15581 0.18786 0.32467 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38481 0.40415 0.40541 Eigenvalues --- 0.42346 0.579351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00040 0.00000 0.00000 -0.00040 0.00000 R6 R7 R8 R9 R10 1 0.37911 0.00000 0.00000 -0.00040 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00040 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37911 0.04188 -0.05962 -0.04346 0.00000 A5 A6 A7 A8 A9 1 0.01567 -0.01567 -0.07394 -0.04188 0.05962 A10 A11 A12 A13 A14 1 -0.10746 0.05760 0.04346 -0.07394 0.05760 A15 A16 A17 A18 A19 1 -0.10746 0.05962 -0.04188 0.04346 0.00000 A20 A21 A22 A23 A24 1 -0.01567 0.01567 -0.05962 0.04188 -0.04346 A25 A26 A27 A28 A29 1 0.07394 0.10746 -0.05760 0.07394 -0.05760 A30 D1 D2 D3 D4 1 0.10746 0.23891 0.24243 0.08107 0.08460 D5 D6 D7 D8 D9 1 0.04008 0.23891 0.08107 0.04361 0.24243 D10 D11 D12 D13 D14 1 0.08460 0.00000 0.06394 0.10660 -0.10660 D15 D16 D17 D18 D19 1 -0.04266 0.00000 -0.06394 0.00000 0.04266 D20 D21 D22 D23 D24 1 -0.04008 -0.04361 -0.08107 -0.08460 -0.23891 D25 D26 D27 D28 D29 1 -0.24243 -0.08107 -0.23891 -0.08460 -0.24243 D30 D31 D32 D33 D34 1 0.04008 0.04361 0.00000 0.06394 0.10660 D35 D36 D37 D38 D39 1 -0.10660 -0.04266 0.00000 -0.06394 0.00000 D40 D41 D42 1 0.04266 -0.04008 -0.04361 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8309 Tangent TS vect // Eig F Eigenval 1 R1 0.05374 0.00040 0.00000 0.04080 2 R2 0.00412 0.00000 0.00000 0.01485 3 R3 0.00302 0.00000 -0.00778 0.01672 4 R4 -0.05374 -0.00040 0.00000 0.02023 5 R5 0.00000 0.00000 0.00468 0.02845 6 R6 0.58030 0.37911 0.00000 0.04070 7 R7 -0.00412 0.00000 0.00000 0.00595 8 R8 -0.00302 0.00000 0.00000 0.05220 9 R9 -0.05374 -0.00040 0.00000 0.05444 10 R10 -0.00302 0.00000 0.00000 0.06069 11 R11 -0.00412 0.00000 0.00000 0.06369 12 R12 0.05374 0.00040 0.00009 0.06395 13 R13 0.00000 0.00000 0.00000 0.06688 14 R14 0.00302 0.00000 0.00000 0.06744 15 R15 0.00412 0.00000 -0.00253 0.07185 16 R16 -0.58030 -0.37911 0.00000 0.07929 17 A1 -0.03864 0.04188 0.00000 0.08065 18 A2 -0.01225 -0.05962 0.00000 0.08130 19 A3 -0.01945 -0.04346 0.00123 0.08194 20 A4 0.00000 0.00000 0.00000 0.08588 21 A5 -0.00793 0.01567 0.00000 0.09438 22 A6 0.00793 -0.01567 0.00163 0.09715 23 A7 -0.10926 -0.07394 0.00000 0.14739 24 A8 0.03864 -0.04188 0.00000 0.14758 25 A9 0.01225 0.05962 0.00000 0.15328 26 A10 -0.04034 -0.10746 -0.00237 0.15581 27 A11 -0.00265 0.05760 0.00000 0.18786 28 A12 0.01945 0.04346 0.00297 0.32467 29 A13 -0.10926 -0.07394 0.00000 0.34436 30 A14 -0.00265 0.05760 0.00000 0.34436 31 A15 -0.04034 -0.10746 0.00000 0.34436 32 A16 0.01225 0.05962 -0.00020 0.34437 33 A17 0.03864 -0.04188 0.00000 0.34440 34 A18 0.01945 0.04346 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00793 -0.01567 -0.00045 0.34497 37 A21 -0.00793 0.01567 0.00000 0.34598 38 A22 -0.01225 -0.05962 0.00000 0.38481 39 A23 -0.03864 0.04188 0.00000 0.40415 40 A24 -0.01945 -0.04346 0.00377 0.40541 41 A25 0.10926 0.07394 0.00000 0.42346 42 A26 0.04034 0.10746 0.01312 0.57935 43 A27 0.00265 -0.05760 0.000001000.00000 44 A28 0.10926 0.07394 0.000001000.00000 45 A29 0.00265 -0.05760 0.000001000.00000 46 A30 0.04034 0.10746 0.000001000.00000 47 D1 0.16804 0.23891 0.000001000.00000 48 D2 0.16625 0.24243 0.000001000.00000 49 D3 -0.00468 0.08107 0.000001000.00000 50 D4 -0.00647 0.08460 0.000001000.00000 51 D5 0.05923 0.04008 0.000001000.00000 52 D6 0.16804 0.23891 0.000001000.00000 53 D7 -0.00468 0.08107 0.000001000.00000 54 D8 0.05744 0.04361 0.000001000.00000 55 D9 0.16625 0.24243 0.000001000.00000 56 D10 -0.00647 0.08460 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00526 0.06394 0.000001000.00000 59 D13 0.00891 0.10660 0.000001000.00000 60 D14 -0.00891 -0.10660 0.000001000.00000 61 D15 -0.01417 -0.04266 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00526 -0.06394 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01417 0.04266 0.000001000.00000 66 D20 -0.05923 -0.04008 0.000001000.00000 67 D21 -0.05744 -0.04361 0.000001000.00000 68 D22 0.00468 -0.08107 0.000001000.00000 69 D23 0.00647 -0.08460 0.000001000.00000 70 D24 -0.16804 -0.23891 0.000001000.00000 71 D25 -0.16625 -0.24243 0.000001000.00000 72 D26 0.00468 -0.08107 0.000001000.00000 73 D27 -0.16804 -0.23891 0.000001000.00000 74 D28 0.00647 -0.08460 0.000001000.00000 75 D29 -0.16625 -0.24243 0.000001000.00000 76 D30 0.05923 0.04008 0.000001000.00000 77 D31 0.05744 0.04361 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00526 0.06394 0.000001000.00000 80 D34 0.00891 0.10660 0.000001000.00000 81 D35 -0.00891 -0.10660 0.000001000.00000 82 D36 -0.01417 -0.04266 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00526 -0.06394 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01417 0.04266 0.000001000.00000 87 D41 -0.05923 -0.04008 0.000001000.00000 88 D42 -0.05744 -0.04361 0.000001000.00000 RFO step: Lambda0=4.080448937D-02 Lambda=-4.10190460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.03025946 RMS(Int)= 0.00076070 Iteration 2 RMS(Cart)= 0.00108114 RMS(Int)= 0.00021574 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00021574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 -0.00141 0.00000 0.00374 0.00374 2.61354 R2 2.02832 -0.00003 0.00000 0.00068 0.00068 2.02900 R3 2.03009 -0.00017 0.00000 -0.00017 -0.00017 2.02992 R4 2.60980 -0.00141 0.00000 0.00374 0.00374 2.61354 R5 2.03742 -0.00205 0.00000 -0.00079 -0.00079 2.03663 R6 4.08532 0.00382 0.00000 -0.07752 -0.07752 4.00780 R7 2.02832 -0.00003 0.00000 0.00068 0.00068 2.02900 R8 2.03009 -0.00017 0.00000 -0.00017 -0.00017 2.02992 R9 2.60980 -0.00141 0.00000 0.00374 0.00374 2.61354 R10 2.03009 -0.00017 0.00000 -0.00017 -0.00017 2.02992 R11 2.02832 -0.00003 0.00000 0.00068 0.00068 2.02900 R12 2.60980 -0.00141 0.00000 0.00374 0.00374 2.61354 R13 2.03742 -0.00205 0.00000 -0.00079 -0.00079 2.03663 R14 2.03009 -0.00017 0.00000 -0.00017 -0.00017 2.02992 R15 2.02832 -0.00003 0.00000 0.00068 0.00068 2.02900 R16 4.08532 0.00382 0.00000 -0.07752 -0.07752 4.00780 A1 2.10330 -0.00055 0.00000 -0.00705 -0.00755 2.09575 A2 2.07473 -0.00011 0.00000 -0.00475 -0.00499 2.06974 A3 2.01266 0.00000 0.00000 -0.00777 -0.00800 2.00466 A4 2.09742 0.00384 0.00000 0.00256 0.00230 2.09973 A5 2.05778 -0.00206 0.00000 -0.00262 -0.00253 2.05525 A6 2.05778 -0.00206 0.00000 -0.00262 -0.00253 2.05525 A7 1.76117 0.00140 0.00000 0.03137 0.03086 1.79203 A8 2.10330 -0.00055 0.00000 -0.00705 -0.00755 2.09575 A9 2.07473 -0.00011 0.00000 -0.00475 -0.00499 2.06974 A10 1.73831 0.00162 0.00000 0.01229 0.01255 1.75086 A11 1.61108 -0.00164 0.00000 -0.00180 -0.00162 1.60946 A12 2.01266 0.00000 0.00000 -0.00777 -0.00800 2.00466 A13 1.76117 0.00140 0.00000 0.03137 0.03086 1.79203 A14 1.61108 -0.00164 0.00000 -0.00180 -0.00162 1.60946 A15 1.73831 0.00162 0.00000 0.01229 0.01255 1.75086 A16 2.07473 -0.00011 0.00000 -0.00475 -0.00499 2.06974 A17 2.10330 -0.00055 0.00000 -0.00705 -0.00755 2.09575 A18 2.01266 0.00000 0.00000 -0.00777 -0.00800 2.00466 A19 2.09742 0.00384 0.00000 0.00256 0.00230 2.09973 A20 2.05778 -0.00206 0.00000 -0.00262 -0.00253 2.05525 A21 2.05778 -0.00206 0.00000 -0.00262 -0.00253 2.05525 A22 2.07473 -0.00011 0.00000 -0.00475 -0.00499 2.06974 A23 2.10330 -0.00055 0.00000 -0.00705 -0.00755 2.09575 A24 2.01266 0.00000 0.00000 -0.00777 -0.00800 2.00466 A25 1.76117 0.00140 0.00000 0.03137 0.03086 1.79203 A26 1.73831 0.00162 0.00000 0.01229 0.01255 1.75086 A27 1.61108 -0.00164 0.00000 -0.00180 -0.00162 1.60946 A28 1.76117 0.00140 0.00000 0.03137 0.03086 1.79203 A29 1.61108 -0.00164 0.00000 -0.00180 -0.00162 1.60946 A30 1.73831 0.00162 0.00000 0.01229 0.01255 1.75086 D1 3.11592 -0.00153 0.00000 -0.02736 -0.02764 3.08828 D2 0.37610 -0.00026 0.00000 -0.01941 -0.01956 0.35653 D3 -0.49526 -0.00312 0.00000 -0.07607 -0.07600 -0.57126 D4 3.04810 -0.00185 0.00000 -0.06812 -0.06792 2.98018 D5 -1.22924 0.00426 0.00000 0.06107 0.06122 -1.16802 D6 -3.11592 0.00153 0.00000 0.02736 0.02764 -3.08828 D7 0.49526 0.00312 0.00000 0.07607 0.07600 0.57126 D8 1.51058 0.00299 0.00000 0.05312 0.05314 1.56373 D9 -0.37610 0.00026 0.00000 0.01941 0.01956 -0.35653 D10 -3.04810 0.00185 0.00000 0.06812 0.06792 -2.98018 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09431 -0.00030 0.00000 -0.00039 -0.00047 2.09384 D13 -2.16152 -0.00043 0.00000 -0.00714 -0.00739 -2.16890 D14 2.16152 0.00043 0.00000 0.00714 0.00739 2.16890 D15 -2.02736 0.00014 0.00000 0.00675 0.00691 -2.02045 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09431 0.00030 0.00000 0.00039 0.00047 -2.09384 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02736 -0.00014 0.00000 -0.00675 -0.00691 2.02045 D20 1.22924 -0.00426 0.00000 -0.06107 -0.06122 1.16802 D21 -1.51058 -0.00299 0.00000 -0.05312 -0.05314 -1.56373 D22 -0.49526 -0.00312 0.00000 -0.07607 -0.07600 -0.57126 D23 3.04810 -0.00185 0.00000 -0.06812 -0.06792 2.98018 D24 3.11592 -0.00153 0.00000 -0.02736 -0.02764 3.08828 D25 0.37610 -0.00026 0.00000 -0.01941 -0.01956 0.35653 D26 0.49526 0.00312 0.00000 0.07607 0.07600 0.57126 D27 -3.11592 0.00153 0.00000 0.02736 0.02764 -3.08828 D28 -3.04810 0.00185 0.00000 0.06812 0.06792 -2.98018 D29 -0.37610 0.00026 0.00000 0.01941 0.01956 -0.35653 D30 1.22924 -0.00426 0.00000 -0.06107 -0.06122 1.16802 D31 -1.51058 -0.00299 0.00000 -0.05312 -0.05314 -1.56373 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09431 0.00030 0.00000 0.00039 0.00047 -2.09384 D34 2.16152 0.00043 0.00000 0.00714 0.00739 2.16890 D35 -2.16152 -0.00043 0.00000 -0.00714 -0.00739 -2.16890 D36 2.02736 -0.00014 0.00000 -0.00675 -0.00691 2.02045 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09431 -0.00030 0.00000 -0.00039 -0.00047 2.09384 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02736 0.00014 0.00000 0.00675 0.00691 -2.02045 D41 -1.22924 0.00426 0.00000 0.06107 0.06122 -1.16802 D42 1.51058 0.00299 0.00000 0.05312 0.05314 1.56373 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.120835 0.001800 NO RMS Displacement 0.030212 0.001200 NO Predicted change in Energy=-2.099755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003039 0.707628 2.504372 2 6 0 0.015951 1.231616 1.689600 3 6 0 -0.641507 0.422310 0.781012 4 6 0 0.891288 -0.066997 -0.600676 5 6 0 1.987418 0.602273 -0.087514 6 6 0 2.535835 0.218321 1.122683 7 1 0 1.544971 1.348896 3.173638 8 1 0 0.035775 2.291492 1.495210 9 1 0 2.156934 1.614364 -0.416839 10 1 0 2.506128 -0.820634 1.393919 11 1 0 3.355720 0.770859 1.541398 12 1 0 0.913308 -0.312165 2.829714 13 1 0 -1.372482 0.842736 0.116369 14 1 0 -0.801039 -0.609594 1.033210 15 1 0 0.791781 -1.118062 -0.402585 16 1 0 0.438267 0.264699 -1.515871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383025 0.000000 3 C 2.399147 1.383025 0.000000 4 C 3.202164 2.774522 2.120836 0.000000 5 C 2.774522 2.727799 2.774522 1.383025 0.000000 6 C 2.120836 2.774522 3.202164 2.399147 1.383025 7 H 1.073700 2.134017 3.371040 4.083810 3.374658 8 H 2.112494 1.077738 2.112494 3.269115 3.027770 9 H 3.269115 3.027770 3.269115 2.112494 1.077738 10 H 2.414118 3.240391 3.439211 2.674712 2.118577 11 H 2.542917 3.374658 4.083810 3.371040 2.134017 12 H 1.074187 2.118577 2.674712 3.439211 3.240391 13 H 3.371040 2.134017 1.073700 2.542917 3.374658 14 H 2.674712 2.118577 1.074187 2.414118 3.240391 15 H 3.439211 3.240391 2.414118 1.074187 2.118577 16 H 4.083810 3.374658 2.542917 1.073700 2.134017 6 7 8 9 10 6 C 0.000000 7 H 2.542917 0.000000 8 H 3.269115 2.446075 0.000000 9 H 2.112494 3.651917 2.934919 0.000000 10 H 1.074187 2.966156 3.974699 3.054505 0.000000 11 H 1.073700 2.505424 3.651917 2.446075 1.810085 12 H 2.414118 1.810085 3.054505 3.974699 2.203888 13 H 4.083810 4.256127 2.446075 3.651917 4.409370 14 H 3.439211 3.731069 3.054505 3.974699 3.333466 15 H 2.674712 4.409370 3.974699 3.054505 2.500974 16 H 3.371040 4.938802 3.651917 2.446075 3.731069 11 12 13 14 15 11 H 0.000000 12 H 2.966156 0.000000 13 H 4.938802 3.731069 0.000000 14 H 4.409370 2.500974 1.810085 0.000000 15 H 3.731069 3.333466 2.966156 2.203888 0.000000 16 H 4.256127 4.409370 2.505424 2.966156 1.810085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199574 1.060418 0.185240 2 6 0 0.000000 1.363899 -0.432564 3 6 0 -1.199574 1.060418 0.185240 4 6 0 -1.199574 -1.060418 0.185240 5 6 0 0.000000 -1.363899 -0.432564 6 6 0 1.199574 -1.060418 0.185240 7 1 0 2.128064 1.252712 -0.318507 8 1 0 0.000000 1.467460 -1.505314 9 1 0 0.000000 -1.467460 -1.505314 10 1 0 1.250487 -1.101944 1.257416 11 1 0 2.128064 -1.252712 -0.318507 12 1 0 1.250487 1.101944 1.257416 13 1 0 -2.128064 1.252712 -0.318507 14 1 0 -1.250487 1.101944 1.257416 15 1 0 -1.250487 -1.101944 1.257416 16 1 0 -2.128064 -1.252712 -0.318507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483592 3.8384002 2.4318846 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 229.9183803194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.601840013 A.U. after 12 cycles Convg = 0.2531D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477337 0.003017387 -0.000560731 2 6 -0.001331489 -0.004272630 0.001977971 3 6 0.000031479 0.003105664 -0.000027530 4 6 0.001008374 0.002793814 -0.000908119 5 6 0.000497263 -0.004856414 0.000329503 6 6 0.000499557 0.002705538 -0.001441320 7 1 -0.000254460 0.000284839 0.000049297 8 1 -0.002072082 -0.001001693 0.002143161 9 1 0.001776734 -0.002230333 -0.001326228 10 1 0.001025921 -0.000254906 -0.000435339 11 1 0.000152783 0.000154837 -0.000317799 12 1 -0.000540805 0.000245232 0.000976935 13 1 -0.000110320 0.000309847 0.000200345 14 1 -0.001034634 0.000159556 0.000459440 15 1 0.000532092 -0.000340583 -0.000952834 16 1 0.000296923 0.000179845 -0.000166751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004856414 RMS 0.001528004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004005392 RMS 0.001163121 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00591 0.01427 0.01714 0.02021 0.02875 Eigenvalues --- 0.04023 0.04145 0.05277 0.05381 0.06192 Eigenvalues --- 0.06202 0.06426 0.06590 0.06750 0.07190 Eigenvalues --- 0.07904 0.08147 0.08214 0.08302 0.08587 Eigenvalues --- 0.09705 0.09900 0.14704 0.14734 0.15625 Eigenvalues --- 0.15768 0.19044 0.32365 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38489 0.40462 0.40477 Eigenvalues --- 0.42252 0.574811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00321 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00321 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00321 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01151 0.00971 -0.00128 0.00000 A5 A6 A7 A8 A9 1 0.00499 -0.00499 -0.00960 0.01151 -0.00971 A10 A11 A12 A13 A14 1 -0.01019 0.01365 0.00128 0.00960 -0.01365 A15 A16 A17 A18 A19 1 0.01019 0.00971 -0.01151 -0.00128 0.00000 A20 A21 A22 A23 A24 1 0.00499 -0.00499 -0.00971 0.01151 0.00128 A25 A26 A27 A28 A29 1 0.00960 0.01019 -0.01365 -0.00960 0.01365 A30 D1 D2 D3 D4 1 -0.01019 -0.08385 -0.08271 -0.09065 -0.08951 D5 D6 D7 D8 D9 1 -0.09800 -0.08385 -0.09065 -0.09686 -0.08271 D10 D11 D12 D13 D14 1 -0.08951 0.20233 0.21026 0.20727 0.20727 D15 D16 D17 D18 D19 1 0.21520 0.21221 0.21026 0.21818 0.21520 D20 D21 D22 D23 D24 1 -0.09800 -0.09686 -0.09065 -0.08951 -0.08385 D25 D26 D27 D28 D29 1 -0.08271 -0.09065 -0.08385 -0.08951 -0.08271 D30 D31 D32 D33 D34 1 -0.09800 -0.09686 0.20233 0.21026 0.20727 D35 D36 D37 D38 D39 1 0.20727 0.21520 0.21221 0.21026 0.21818 D40 D41 D42 1 0.21520 -0.09800 -0.09686 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 0.00321 0.00000 0.00591 2 R2 0.00412 0.00000 0.00000 0.01427 3 R3 0.00302 0.00000 -0.00344 0.01714 4 R4 -0.05344 -0.00321 0.00000 0.02021 5 R5 0.00000 0.00000 -0.00186 0.02875 6 R6 0.58152 0.00000 0.00000 0.04023 7 R7 -0.00412 0.00000 0.00000 0.04145 8 R8 -0.00302 0.00000 0.00000 0.05277 9 R9 -0.05344 0.00321 0.00000 0.05381 10 R10 -0.00302 0.00000 0.00062 0.06192 11 R11 -0.00412 0.00000 0.00000 0.06202 12 R12 0.05344 -0.00321 0.00000 0.06426 13 R13 0.00000 0.00000 0.00000 0.06590 14 R14 0.00302 0.00000 0.00000 0.06750 15 R15 0.00412 0.00000 -0.00044 0.07190 16 R16 -0.58152 0.00000 0.00000 0.07904 17 A1 -0.04253 -0.01151 0.00000 0.08147 18 A2 -0.01453 0.00971 0.00000 0.08214 19 A3 -0.02089 -0.00128 0.00036 0.08302 20 A4 0.00000 0.00000 0.00000 0.08587 21 A5 -0.00726 0.00499 0.00000 0.09705 22 A6 0.00726 -0.00499 0.00108 0.09900 23 A7 -0.10943 -0.00960 0.00000 0.14704 24 A8 0.04253 0.01151 0.00000 0.14734 25 A9 0.01453 -0.00971 -0.00140 0.15625 26 A10 -0.04150 -0.01019 0.00000 0.15768 27 A11 -0.00217 0.01365 0.00000 0.19044 28 A12 0.02089 0.00128 0.00230 0.32365 29 A13 -0.10943 0.00960 0.00000 0.34436 30 A14 -0.00217 -0.01365 0.00000 0.34436 31 A15 -0.04150 0.01019 0.00000 0.34436 32 A16 0.01453 0.00971 0.00013 0.34437 33 A17 0.04253 -0.01151 0.00000 0.34440 34 A18 0.02089 -0.00128 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00726 0.00499 0.00010 0.34498 37 A21 -0.00726 -0.00499 0.00000 0.34598 38 A22 -0.01453 -0.00971 0.00000 0.38489 39 A23 -0.04253 0.01151 0.00274 0.40462 40 A24 -0.02089 0.00128 0.00000 0.40477 41 A25 0.10943 0.00960 0.00000 0.42252 42 A26 0.04150 0.01019 0.00933 0.57481 43 A27 0.00217 -0.01365 0.000001000.00000 44 A28 0.10943 -0.00960 0.000001000.00000 45 A29 0.00217 0.01365 0.000001000.00000 46 A30 0.04150 -0.01019 0.000001000.00000 47 D1 0.16650 -0.08385 0.000001000.00000 48 D2 0.16484 -0.08271 0.000001000.00000 49 D3 -0.00482 -0.09065 0.000001000.00000 50 D4 -0.00648 -0.08951 0.000001000.00000 51 D5 0.05777 -0.09800 0.000001000.00000 52 D6 0.16650 -0.08385 0.000001000.00000 53 D7 -0.00482 -0.09065 0.000001000.00000 54 D8 0.05611 -0.09686 0.000001000.00000 55 D9 0.16484 -0.08271 0.000001000.00000 56 D10 -0.00648 -0.08951 0.000001000.00000 57 D11 0.00000 0.20233 0.000001000.00000 58 D12 -0.00459 0.21026 0.000001000.00000 59 D13 0.01092 0.20727 0.000001000.00000 60 D14 -0.01092 0.20727 0.000001000.00000 61 D15 -0.01550 0.21520 0.000001000.00000 62 D16 0.00000 0.21221 0.000001000.00000 63 D17 0.00459 0.21026 0.000001000.00000 64 D18 0.00000 0.21818 0.000001000.00000 65 D19 0.01550 0.21520 0.000001000.00000 66 D20 -0.05777 -0.09800 0.000001000.00000 67 D21 -0.05611 -0.09686 0.000001000.00000 68 D22 0.00482 -0.09065 0.000001000.00000 69 D23 0.00648 -0.08951 0.000001000.00000 70 D24 -0.16650 -0.08385 0.000001000.00000 71 D25 -0.16484 -0.08271 0.000001000.00000 72 D26 0.00482 -0.09065 0.000001000.00000 73 D27 -0.16650 -0.08385 0.000001000.00000 74 D28 0.00648 -0.08951 0.000001000.00000 75 D29 -0.16484 -0.08271 0.000001000.00000 76 D30 0.05777 -0.09800 0.000001000.00000 77 D31 0.05611 -0.09686 0.000001000.00000 78 D32 0.00000 0.20233 0.000001000.00000 79 D33 -0.00459 0.21026 0.000001000.00000 80 D34 0.01092 0.20727 0.000001000.00000 81 D35 -0.01092 0.20727 0.000001000.00000 82 D36 -0.01550 0.21520 0.000001000.00000 83 D37 0.00000 0.21221 0.000001000.00000 84 D38 0.00459 0.21026 0.000001000.00000 85 D39 0.00000 0.21818 0.000001000.00000 86 D40 0.01550 0.21520 0.000001000.00000 87 D41 -0.05777 -0.09800 0.000001000.00000 88 D42 -0.05611 -0.09686 0.000001000.00000 RFO step: Lambda0=5.913043515D-03 Lambda=-9.91695881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990871 RMS(Int)= 0.00032499 Iteration 2 RMS(Cart)= 0.00043511 RMS(Int)= 0.00010363 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61354 -0.00110 0.00000 0.00188 0.00184 2.61538 R2 2.02900 0.00007 0.00000 0.00076 0.00076 2.02976 R3 2.02992 0.00011 0.00000 0.00075 0.00100 2.03092 R4 2.61354 -0.00110 0.00000 0.00187 0.00184 2.61538 R5 2.03663 -0.00141 0.00000 -0.00055 -0.00055 2.03608 R6 4.00780 0.00401 0.00000 -0.03448 -0.03445 3.97335 R7 2.02900 0.00007 0.00000 0.00076 0.00076 2.02976 R8 2.02992 0.00011 0.00000 0.00075 0.00100 2.03092 R9 2.61354 -0.00110 0.00000 0.00188 0.00184 2.61538 R10 2.02992 0.00011 0.00000 0.00075 0.00100 2.03092 R11 2.02900 0.00007 0.00000 0.00076 0.00076 2.02976 R12 2.61354 -0.00110 0.00000 0.00187 0.00184 2.61538 R13 2.03663 -0.00141 0.00000 -0.00055 -0.00055 2.03608 R14 2.02992 0.00011 0.00000 0.00075 0.00100 2.03092 R15 2.02900 0.00007 0.00000 0.00076 0.00076 2.02976 R16 4.00780 0.00401 0.00000 -0.03448 -0.03445 3.97335 A1 2.09575 -0.00043 0.00000 -0.00752 -0.00772 2.08803 A2 2.06974 0.00000 0.00000 -0.00220 -0.00252 2.06721 A3 2.00466 -0.00002 0.00000 -0.00610 -0.00602 1.99864 A4 2.09973 0.00280 0.00000 0.00320 0.00317 2.10289 A5 2.05525 -0.00142 0.00000 -0.00153 -0.00153 2.05372 A6 2.05525 -0.00142 0.00000 -0.00153 -0.00153 2.05372 A7 1.79203 0.00039 0.00000 0.01801 0.01778 1.80981 A8 2.09575 -0.00043 0.00000 -0.00751 -0.00772 2.08803 A9 2.06974 0.00000 0.00000 -0.00221 -0.00252 2.06721 A10 1.75086 0.00118 0.00000 0.00853 0.00866 1.75952 A11 1.60946 -0.00069 0.00000 0.00473 0.00470 1.61416 A12 2.00466 -0.00002 0.00000 -0.00610 -0.00602 1.99864 A13 1.79203 0.00039 0.00000 0.01803 0.01778 1.80981 A14 1.60946 -0.00069 0.00000 0.00471 0.00470 1.61416 A15 1.75086 0.00118 0.00000 0.00854 0.00866 1.75952 A16 2.06974 0.00000 0.00000 -0.00220 -0.00252 2.06721 A17 2.09575 -0.00043 0.00000 -0.00752 -0.00772 2.08803 A18 2.00466 -0.00002 0.00000 -0.00610 -0.00602 1.99864 A19 2.09973 0.00280 0.00000 0.00320 0.00317 2.10289 A20 2.05525 -0.00142 0.00000 -0.00153 -0.00153 2.05372 A21 2.05525 -0.00142 0.00000 -0.00153 -0.00153 2.05372 A22 2.06974 0.00000 0.00000 -0.00221 -0.00252 2.06721 A23 2.09575 -0.00043 0.00000 -0.00751 -0.00772 2.08803 A24 2.00466 -0.00002 0.00000 -0.00610 -0.00602 1.99864 A25 1.79203 0.00039 0.00000 0.01803 0.01778 1.80981 A26 1.75086 0.00118 0.00000 0.00854 0.00866 1.75952 A27 1.60946 -0.00069 0.00000 0.00471 0.00470 1.61416 A28 1.79203 0.00039 0.00000 0.01801 0.01778 1.80981 A29 1.60946 -0.00069 0.00000 0.00473 0.00470 1.61416 A30 1.75086 0.00118 0.00000 0.00853 0.00866 1.75952 D1 3.08828 -0.00061 0.00000 -0.01772 -0.01791 3.07037 D2 0.35653 -0.00012 0.00000 -0.01770 -0.01780 0.33873 D3 -0.57126 -0.00156 0.00000 -0.05304 -0.05283 -0.62408 D4 2.98018 -0.00107 0.00000 -0.05302 -0.05272 2.92746 D5 -1.16802 0.00215 0.00000 0.03737 0.03754 -1.13048 D6 -3.08828 0.00061 0.00000 0.01759 0.01791 -3.07037 D7 0.57126 0.00156 0.00000 0.05290 0.05283 0.62408 D8 1.56373 0.00166 0.00000 0.03735 0.03744 1.60116 D9 -0.35653 0.00012 0.00000 0.01758 0.01780 -0.33873 D10 -2.98018 0.00107 0.00000 0.05288 0.05272 -2.92746 D11 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D12 2.09384 -0.00012 0.00000 0.00234 0.00200 2.09584 D13 -2.16890 -0.00014 0.00000 -0.00176 -0.00194 -2.17085 D14 2.16890 0.00014 0.00000 0.00207 0.00194 2.17085 D15 -2.02045 0.00002 0.00000 0.00426 0.00395 -2.01650 D16 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D17 -2.09384 0.00012 0.00000 -0.00202 -0.00200 -2.09584 D18 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D19 2.02045 -0.00002 0.00000 -0.00393 -0.00395 2.01650 D20 1.16802 -0.00215 0.00000 -0.03752 -0.03754 1.13048 D21 -1.56373 -0.00166 0.00000 -0.03750 -0.03744 -1.60116 D22 -0.57126 -0.00156 0.00000 -0.05304 -0.05283 -0.62408 D23 2.98018 -0.00107 0.00000 -0.05302 -0.05272 2.92746 D24 3.08828 -0.00061 0.00000 -0.01772 -0.01791 3.07037 D25 0.35653 -0.00012 0.00000 -0.01770 -0.01780 0.33873 D26 0.57126 0.00156 0.00000 0.05290 0.05283 0.62408 D27 -3.08828 0.00061 0.00000 0.01759 0.01791 -3.07037 D28 -2.98018 0.00107 0.00000 0.05288 0.05272 -2.92746 D29 -0.35653 0.00012 0.00000 0.01758 0.01780 -0.33873 D30 1.16802 -0.00215 0.00000 -0.03752 -0.03754 1.13048 D31 -1.56373 -0.00166 0.00000 -0.03750 -0.03744 -1.60116 D32 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D33 -2.09384 0.00012 0.00000 -0.00202 -0.00200 -2.09584 D34 2.16890 0.00014 0.00000 0.00207 0.00194 2.17085 D35 -2.16890 -0.00014 0.00000 -0.00176 -0.00194 -2.17085 D36 2.02045 -0.00002 0.00000 -0.00393 -0.00395 2.01650 D37 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D38 2.09384 -0.00012 0.00000 0.00234 0.00200 2.09584 D39 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D40 -2.02045 0.00002 0.00000 0.00426 0.00395 -2.01650 D41 -1.16802 0.00215 0.00000 0.03737 0.03754 -1.13048 D42 1.56373 0.00166 0.00000 0.03735 0.03744 1.60116 Item Value Threshold Converged? Maximum Force 0.004005 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.082183 0.001800 NO RMS Displacement 0.019922 0.001200 NO Predicted change in Energy=-5.160727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.011168 0.708104 2.499231 2 6 0 0.004037 1.223835 1.702257 3 6 0 -0.636033 0.422325 0.773090 4 6 0 0.883589 -0.062777 -0.596723 5 6 0 1.997275 0.587543 -0.094482 6 6 0 2.530789 0.223002 1.129418 7 1 0 1.543466 1.357447 3.169090 8 1 0 -0.007715 2.288503 1.537205 9 1 0 2.197427 1.584566 -0.450547 10 1 0 2.513587 -0.815242 1.406498 11 1 0 3.354356 0.779365 1.536722 12 1 0 0.926618 -0.308641 2.837019 13 1 0 -1.369488 0.852069 0.116536 14 1 0 -0.808004 -0.609587 1.019267 15 1 0 0.778964 -1.116188 -0.411254 16 1 0 0.441403 0.273986 -1.515832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384001 0.000000 3 C 2.403019 1.384001 0.000000 4 C 3.193034 2.777461 2.102608 0.000000 5 C 2.777461 2.757922 2.777461 1.384001 0.000000 6 C 2.102608 2.777461 3.193034 2.403019 1.384001 7 H 1.074104 2.130561 3.371273 4.078458 3.383725 8 H 2.112173 1.077449 2.112173 3.297967 3.094454 9 H 3.297967 3.094454 3.297967 2.112173 1.077449 10 H 2.402480 3.247021 3.442802 2.689980 2.118331 11 H 2.534173 3.383725 4.078458 3.371273 2.130561 12 H 1.074718 2.118331 2.689980 3.442802 3.247021 13 H 3.371273 2.130561 1.074104 2.534173 3.383725 14 H 2.689980 2.118331 1.074718 2.402480 3.247021 15 H 3.442802 3.247021 2.402480 1.074718 2.118331 16 H 4.078458 3.383725 2.534173 1.074104 2.130561 6 7 8 9 10 6 C 0.000000 7 H 2.534173 0.000000 8 H 3.297967 2.436405 0.000000 9 H 2.112173 3.685243 3.051120 0.000000 10 H 1.074718 2.961156 4.000909 3.050844 0.000000 11 H 1.074104 2.505619 3.685243 2.436405 1.807380 12 H 2.402480 1.807380 3.050844 4.000909 2.195792 13 H 4.078458 4.249564 2.436405 3.685243 4.418393 14 H 3.442802 3.744379 3.050844 4.000909 3.350404 15 H 2.689980 4.418393 4.000909 3.050844 2.530555 16 H 3.371273 4.933246 3.685243 2.436405 3.744379 11 12 13 14 15 11 H 0.000000 12 H 2.961156 0.000000 13 H 4.933246 3.744379 0.000000 14 H 4.418393 2.530555 1.807380 0.000000 15 H 3.744379 3.350404 2.961156 2.195792 0.000000 16 H 4.249564 4.418393 2.505619 2.961156 1.807380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201510 1.051304 0.181345 2 6 0 0.000000 1.378961 -0.422373 3 6 0 -1.201510 1.051304 0.181345 4 6 0 -1.201510 -1.051304 0.181345 5 6 0 0.000000 -1.378961 -0.422373 6 6 0 1.201510 -1.051304 0.181345 7 1 0 2.124782 1.252810 -0.329207 8 1 0 0.000000 1.525560 -1.489802 9 1 0 0.000000 -1.525560 -1.489802 10 1 0 1.265277 -1.097896 1.253157 11 1 0 2.124782 -1.252810 -0.329207 12 1 0 1.265277 1.097896 1.253157 13 1 0 -2.124782 1.252810 -0.329207 14 1 0 -1.265277 1.097896 1.253157 15 1 0 -1.265277 -1.097896 1.253157 16 1 0 -2.124782 -1.252810 -0.329207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511884 3.8384790 2.4237191 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 229.8438255258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602420246 A.U. after 10 cycles Convg = 0.1787D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001904249 0.002222251 0.001701763 2 6 0.000602180 -0.002514308 -0.000158374 3 6 -0.002152919 0.002179108 0.001441175 4 6 0.002180053 0.000795914 -0.002464639 5 6 -0.001014541 -0.001998210 0.001298966 6 6 0.002428723 0.000839056 -0.002204052 7 1 -0.000205686 0.000143485 0.000152943 8 1 -0.000766439 -0.000881162 0.000877273 9 1 0.000566511 -0.001306673 -0.000324271 10 1 -0.000003786 0.000128191 0.000141942 11 1 0.000201067 0.000013639 -0.000213711 12 1 0.000176586 0.000070612 -0.000020648 13 1 -0.000186403 0.000146831 0.000173150 14 1 0.000019462 0.000043352 -0.000185302 15 1 -0.000160910 0.000100931 -0.000022711 16 1 0.000220350 0.000016985 -0.000193504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514308 RMS 0.001154878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003056090 RMS 0.000751357 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00588 0.01392 0.01672 0.02017 0.03032 Eigenvalues --- 0.03991 0.04186 0.05309 0.05341 0.06053 Eigenvalues --- 0.06192 0.06457 0.06655 0.06772 0.07167 Eigenvalues --- 0.07889 0.08197 0.08262 0.08360 0.08621 Eigenvalues --- 0.09866 0.10009 0.14712 0.14748 0.15668 Eigenvalues --- 0.16022 0.19201 0.32265 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38514 0.40363 0.40533 Eigenvalues --- 0.42195 0.568911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00311 0.00000 0.00000 -0.00311 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00311 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00311 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01107 0.00929 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00498 -0.00498 -0.00914 0.01107 -0.00929 A10 A11 A12 A13 A14 1 -0.00998 0.01344 0.00125 0.00914 -0.01344 A15 A16 A17 A18 A19 1 0.00998 0.00929 -0.01107 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00498 -0.00498 -0.00929 0.01107 0.00125 A25 A26 A27 A28 A29 1 0.00914 0.00998 -0.01344 -0.00914 0.01344 A30 D1 D2 D3 D4 1 -0.00998 -0.08421 -0.08307 -0.09045 -0.08932 D5 D6 D7 D8 D9 1 -0.09775 -0.08421 -0.09045 -0.09662 -0.08307 D10 D11 D12 D13 D14 1 -0.08932 0.20317 0.21052 0.20750 0.20750 D15 D16 D17 D18 D19 1 0.21485 0.21184 0.21052 0.21787 0.21485 D20 D21 D22 D23 D24 1 -0.09775 -0.09662 -0.09045 -0.08932 -0.08421 D25 D26 D27 D28 D29 1 -0.08307 -0.09045 -0.08421 -0.08932 -0.08307 D30 D31 D32 D33 D34 1 -0.09775 -0.09662 0.20317 0.21052 0.20750 D35 D36 D37 D38 D39 1 0.20750 0.21485 0.21184 0.21052 0.21787 D40 D41 D42 1 0.21485 -0.09775 -0.09662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05322 0.00311 0.00000 0.00588 2 R2 0.00412 0.00000 0.00000 0.01392 3 R3 0.00302 0.00000 -0.00077 0.01672 4 R4 -0.05322 -0.00311 0.00000 0.02017 5 R5 0.00000 0.00000 0.00002 0.03032 6 R6 0.58239 0.00000 0.00000 0.03991 7 R7 -0.00412 0.00000 0.00000 0.04186 8 R8 -0.00302 0.00000 0.00000 0.05309 9 R9 -0.05322 0.00311 0.00000 0.05341 10 R10 -0.00302 0.00000 0.00010 0.06053 11 R11 -0.00412 0.00000 0.00000 0.06192 12 R12 0.05322 -0.00311 0.00000 0.06457 13 R13 0.00000 0.00000 0.00000 0.06655 14 R14 0.00302 0.00000 0.00000 0.06772 15 R15 0.00412 0.00000 0.00015 0.07167 16 R16 -0.58239 0.00000 0.00000 0.07889 17 A1 -0.04500 -0.01107 0.00000 0.08197 18 A2 -0.01643 0.00929 0.00000 0.08262 19 A3 -0.02209 -0.00125 0.00047 0.08360 20 A4 0.00000 0.00000 0.00000 0.08621 21 A5 -0.00679 0.00498 0.00000 0.09866 22 A6 0.00679 -0.00498 0.00017 0.10009 23 A7 -0.10964 -0.00914 0.00000 0.14712 24 A8 0.04500 0.01107 0.00000 0.14748 25 A9 0.01643 -0.00929 -0.00012 0.15668 26 A10 -0.04253 -0.00998 0.00000 0.16022 27 A11 -0.00165 0.01344 0.00000 0.19201 28 A12 0.02209 0.00125 0.00193 0.32265 29 A13 -0.10964 0.00914 0.00000 0.34436 30 A14 -0.00165 -0.01344 0.00000 0.34436 31 A15 -0.04253 0.00998 0.00000 0.34436 32 A16 0.01643 0.00929 -0.00022 0.34438 33 A17 0.04500 -0.01107 0.00000 0.34440 34 A18 0.02209 -0.00125 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00679 0.00498 -0.00005 0.34498 37 A21 -0.00679 -0.00498 0.00000 0.34598 38 A22 -0.01643 -0.00929 0.00000 0.38514 39 A23 -0.04500 0.01107 0.00253 0.40363 40 A24 -0.02209 0.00125 0.00000 0.40533 41 A25 0.10964 0.00914 0.00000 0.42195 42 A26 0.04253 0.00998 0.00621 0.56891 43 A27 0.00165 -0.01344 0.000001000.00000 44 A28 0.10964 -0.00914 0.000001000.00000 45 A29 0.00165 0.01344 0.000001000.00000 46 A30 0.04253 -0.00998 0.000001000.00000 47 D1 0.16530 -0.08421 0.000001000.00000 48 D2 0.16375 -0.08307 0.000001000.00000 49 D3 -0.00490 -0.09045 0.000001000.00000 50 D4 -0.00645 -0.08932 0.000001000.00000 51 D5 0.05670 -0.09775 0.000001000.00000 52 D6 0.16530 -0.08421 0.000001000.00000 53 D7 -0.00490 -0.09045 0.000001000.00000 54 D8 0.05515 -0.09662 0.000001000.00000 55 D9 0.16375 -0.08307 0.000001000.00000 56 D10 -0.00645 -0.08932 0.000001000.00000 57 D11 0.00000 0.20317 0.000001000.00000 58 D12 -0.00428 0.21052 0.000001000.00000 59 D13 0.01211 0.20750 0.000001000.00000 60 D14 -0.01211 0.20750 0.000001000.00000 61 D15 -0.01639 0.21485 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00428 0.21052 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01639 0.21485 0.000001000.00000 66 D20 -0.05670 -0.09775 0.000001000.00000 67 D21 -0.05515 -0.09662 0.000001000.00000 68 D22 0.00490 -0.09045 0.000001000.00000 69 D23 0.00645 -0.08932 0.000001000.00000 70 D24 -0.16530 -0.08421 0.000001000.00000 71 D25 -0.16375 -0.08307 0.000001000.00000 72 D26 0.00490 -0.09045 0.000001000.00000 73 D27 -0.16530 -0.08421 0.000001000.00000 74 D28 0.00645 -0.08932 0.000001000.00000 75 D29 -0.16375 -0.08307 0.000001000.00000 76 D30 0.05670 -0.09775 0.000001000.00000 77 D31 0.05515 -0.09662 0.000001000.00000 78 D32 0.00000 0.20317 0.000001000.00000 79 D33 -0.00428 0.21052 0.000001000.00000 80 D34 0.01211 0.20750 0.000001000.00000 81 D35 -0.01211 0.20750 0.000001000.00000 82 D36 -0.01639 0.21485 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00428 0.21052 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01639 0.21485 0.000001000.00000 87 D41 -0.05670 -0.09775 0.000001000.00000 88 D42 -0.05515 -0.09662 0.000001000.00000 RFO step: Lambda0=5.882846565D-03 Lambda=-1.34115003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612180 RMS(Int)= 0.00002677 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61538 -0.00054 0.00000 0.00048 0.00048 2.61586 R2 2.02976 0.00008 0.00000 0.00032 0.00032 2.03008 R3 2.03092 -0.00009 0.00000 -0.00017 -0.00016 2.03077 R4 2.61538 -0.00054 0.00000 0.00048 0.00048 2.61586 R5 2.03608 -0.00100 0.00000 -0.00071 -0.00071 2.03538 R6 3.97335 0.00306 0.00000 -0.00007 -0.00007 3.97329 R7 2.02976 0.00008 0.00000 0.00032 0.00032 2.03008 R8 2.03092 -0.00009 0.00000 -0.00017 -0.00016 2.03077 R9 2.61538 -0.00054 0.00000 0.00048 0.00048 2.61586 R10 2.03092 -0.00009 0.00000 -0.00017 -0.00016 2.03077 R11 2.02976 0.00008 0.00000 0.00032 0.00032 2.03008 R12 2.61538 -0.00054 0.00000 0.00048 0.00048 2.61586 R13 2.03608 -0.00100 0.00000 -0.00071 -0.00071 2.03538 R14 2.03092 -0.00009 0.00000 -0.00017 -0.00016 2.03077 R15 2.02976 0.00008 0.00000 0.00032 0.00032 2.03008 R16 3.97335 0.00306 0.00000 -0.00007 -0.00007 3.97329 A1 2.08803 -0.00016 0.00000 -0.00124 -0.00124 2.08679 A2 2.06721 0.00016 0.00000 0.00122 0.00121 2.06842 A3 1.99864 -0.00001 0.00000 -0.00111 -0.00110 1.99754 A4 2.10289 0.00241 0.00000 0.00593 0.00591 2.10881 A5 2.05372 -0.00115 0.00000 -0.00159 -0.00160 2.05212 A6 2.05372 -0.00115 0.00000 -0.00159 -0.00160 2.05212 A7 1.80981 -0.00021 0.00000 0.00146 0.00145 1.81126 A8 2.08803 -0.00016 0.00000 -0.00124 -0.00124 2.08679 A9 2.06721 0.00016 0.00000 0.00122 0.00121 2.06842 A10 1.75952 0.00078 0.00000 0.00176 0.00176 1.76128 A11 1.61416 -0.00056 0.00000 -0.00115 -0.00115 1.61301 A12 1.99864 -0.00001 0.00000 -0.00111 -0.00110 1.99754 A13 1.80981 -0.00021 0.00000 0.00146 0.00145 1.81126 A14 1.61416 -0.00056 0.00000 -0.00115 -0.00115 1.61301 A15 1.75952 0.00078 0.00000 0.00176 0.00176 1.76128 A16 2.06721 0.00016 0.00000 0.00122 0.00121 2.06842 A17 2.08803 -0.00016 0.00000 -0.00124 -0.00124 2.08679 A18 1.99864 -0.00001 0.00000 -0.00111 -0.00110 1.99754 A19 2.10289 0.00241 0.00000 0.00593 0.00591 2.10881 A20 2.05372 -0.00115 0.00000 -0.00159 -0.00160 2.05212 A21 2.05372 -0.00115 0.00000 -0.00159 -0.00160 2.05212 A22 2.06721 0.00016 0.00000 0.00122 0.00121 2.06842 A23 2.08803 -0.00016 0.00000 -0.00124 -0.00124 2.08679 A24 1.99864 -0.00001 0.00000 -0.00111 -0.00110 1.99754 A25 1.80981 -0.00021 0.00000 0.00146 0.00145 1.81126 A26 1.75952 0.00078 0.00000 0.00176 0.00176 1.76128 A27 1.61416 -0.00056 0.00000 -0.00115 -0.00115 1.61301 A28 1.80981 -0.00021 0.00000 0.00146 0.00145 1.81126 A29 1.61416 -0.00056 0.00000 -0.00115 -0.00115 1.61301 A30 1.75952 0.00078 0.00000 0.00176 0.00176 1.76128 D1 3.07037 -0.00014 0.00000 -0.00362 -0.00362 3.06675 D2 0.33873 -0.00014 0.00000 -0.01056 -0.01057 0.32817 D3 -0.62408 -0.00017 0.00000 -0.00617 -0.00616 -0.63024 D4 2.92746 -0.00016 0.00000 -0.01311 -0.01310 2.91436 D5 -1.13048 0.00090 0.00000 0.00623 0.00624 -1.12424 D6 -3.07037 0.00014 0.00000 0.00361 0.00362 -3.06675 D7 0.62408 0.00017 0.00000 0.00616 0.00616 0.63024 D8 1.60116 0.00089 0.00000 0.01318 0.01319 1.61435 D9 -0.33873 0.00014 0.00000 0.01056 0.01057 -0.32817 D10 -2.92746 0.00016 0.00000 0.01310 0.01310 -2.91436 D11 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D12 2.09584 -0.00005 0.00000 0.00121 0.00119 2.09703 D13 -2.17085 -0.00007 0.00000 0.00004 0.00004 -2.17081 D14 2.17085 0.00007 0.00000 -0.00003 -0.00004 2.17081 D15 -2.01650 0.00003 0.00000 0.00117 0.00115 -2.01535 D16 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D17 -2.09584 0.00005 0.00000 -0.00119 -0.00119 -2.09703 D18 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D19 2.01650 -0.00003 0.00000 -0.00115 -0.00115 2.01535 D20 1.13048 -0.00090 0.00000 -0.00624 -0.00624 1.12424 D21 -1.60116 -0.00089 0.00000 -0.01319 -0.01319 -1.61435 D22 -0.62408 -0.00017 0.00000 -0.00617 -0.00616 -0.63024 D23 2.92746 -0.00016 0.00000 -0.01311 -0.01310 2.91436 D24 3.07037 -0.00014 0.00000 -0.00362 -0.00362 3.06675 D25 0.33873 -0.00014 0.00000 -0.01056 -0.01057 0.32817 D26 0.62408 0.00017 0.00000 0.00616 0.00616 0.63024 D27 -3.07037 0.00014 0.00000 0.00361 0.00362 -3.06675 D28 -2.92746 0.00016 0.00000 0.01310 0.01310 -2.91436 D29 -0.33873 0.00014 0.00000 0.01056 0.01057 -0.32817 D30 1.13048 -0.00090 0.00000 -0.00624 -0.00624 1.12424 D31 -1.60116 -0.00089 0.00000 -0.01319 -0.01319 -1.61435 D32 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D33 -2.09584 0.00005 0.00000 -0.00119 -0.00119 -2.09703 D34 2.17085 0.00007 0.00000 -0.00003 -0.00004 2.17081 D35 -2.17085 -0.00007 0.00000 0.00004 0.00004 -2.17081 D36 2.01650 -0.00003 0.00000 -0.00115 -0.00115 2.01535 D37 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D38 2.09584 -0.00005 0.00000 0.00121 0.00119 2.09703 D39 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D40 -2.01650 0.00003 0.00000 0.00117 0.00115 -2.01535 D41 -1.13048 0.00090 0.00000 0.00623 0.00624 -1.12424 D42 1.60116 0.00089 0.00000 0.01318 0.01319 1.61435 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.020937 0.001800 NO RMS Displacement 0.006119 0.001200 NO Predicted change in Energy=-6.726693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012764 0.708855 2.500709 2 6 0 0.002204 1.219946 1.704649 3 6 0 -0.637515 0.422542 0.771342 4 6 0 0.882081 -0.062552 -0.598447 5 6 0 1.998313 0.582738 -0.094677 6 6 0 2.532360 0.223761 1.130919 7 1 0 1.542463 1.361937 3.169263 8 1 0 -0.018787 2.285404 1.548285 9 1 0 2.207322 1.574773 -0.458368 10 1 0 2.518160 -0.813158 1.412767 11 1 0 3.356062 0.782991 1.534455 12 1 0 0.933012 -0.307138 2.841646 13 1 0 -1.370451 0.856565 0.116751 14 1 0 -0.812421 -0.609960 1.012565 15 1 0 0.772727 -1.115979 -0.416314 16 1 0 0.443147 0.277619 -1.518058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384253 0.000000 3 C 2.407510 1.384253 0.000000 4 C 3.196391 2.779072 2.102573 0.000000 5 C 2.779072 2.761894 2.779072 1.384253 0.000000 6 C 2.102573 2.779072 3.196391 2.407510 1.384253 7 H 1.074273 2.130177 3.374136 4.081779 3.386481 8 H 2.111094 1.077075 2.111094 3.306497 3.109194 9 H 3.306497 3.109194 3.306497 2.111094 1.077075 10 H 2.401324 3.247882 3.449154 2.699101 2.119234 11 H 2.535781 3.386481 4.081779 3.374136 2.130177 12 H 1.074635 2.119234 2.699101 3.449154 3.247882 13 H 3.374136 2.130177 1.074273 2.535781 3.386481 14 H 2.699101 2.119234 1.074635 2.401324 3.247882 15 H 3.449154 3.247882 2.401324 1.074635 2.119234 16 H 4.081779 3.386481 2.535781 1.074273 2.130177 6 7 8 9 10 6 C 0.000000 7 H 2.535781 0.000000 8 H 3.306497 2.432666 0.000000 9 H 2.111094 3.694191 3.080132 0.000000 10 H 1.074635 2.961132 4.006938 3.049587 0.000000 11 H 1.074273 2.509366 3.694191 2.432666 1.806814 12 H 2.401324 1.806814 3.049587 4.006938 2.193273 13 H 4.081779 4.249507 2.432666 3.694191 4.425938 14 H 3.449154 3.753026 3.049587 4.006938 3.360688 15 H 2.699101 4.425938 4.006938 3.049587 2.546326 16 H 3.374136 4.935101 3.694191 2.432666 3.753026 11 12 13 14 15 11 H 0.000000 12 H 2.961132 0.000000 13 H 4.935101 3.753026 0.000000 14 H 4.425938 2.546326 1.806814 0.000000 15 H 3.753026 3.360688 2.961132 2.193273 0.000000 16 H 4.249507 4.425938 2.509366 2.961132 1.806814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203755 1.051286 0.180081 2 6 0 0.000000 1.380947 -0.418629 3 6 0 -1.203755 1.051286 0.180081 4 6 0 -1.203755 -1.051286 0.180081 5 6 0 0.000000 -1.380947 -0.418629 6 6 0 1.203755 -1.051286 0.180081 7 1 0 2.124753 1.254683 -0.334170 8 1 0 0.000000 1.540066 -1.483886 9 1 0 0.000000 -1.540066 -1.483886 10 1 0 1.273163 -1.096636 1.251513 11 1 0 2.124753 -1.254683 -0.334170 12 1 0 1.273163 1.096636 1.251513 13 1 0 -2.124753 1.254683 -0.334170 14 1 0 -1.273163 1.096636 1.251513 15 1 0 -1.273163 -1.096636 1.251513 16 1 0 -2.124753 -1.254683 -0.334170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428657 3.8358226 2.4171505 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 229.7083262143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602523801 A.U. after 9 cycles Convg = 0.4292D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002299081 0.001843268 0.001449736 2 6 0.000314040 -0.001961649 0.000025091 3 6 -0.001866731 0.001918278 0.001902805 4 6 0.002514996 0.000519519 -0.002046958 5 6 -0.000644592 -0.001655629 0.000889219 6 6 0.002082646 0.000444509 -0.002500028 7 1 -0.000310620 0.000111836 0.000083809 8 1 -0.000341277 -0.000588804 0.000423152 9 1 0.000217369 -0.000767138 -0.000080421 10 1 -0.000220055 0.000069445 0.000178903 11 1 0.000130098 -0.000028852 -0.000313462 12 1 0.000201464 -0.000065114 -0.000201061 13 1 -0.000119484 0.000144997 0.000284105 14 1 0.000220756 -0.000061767 -0.000180844 15 1 -0.000200762 0.000072792 0.000199120 16 1 0.000321234 0.000004309 -0.000113166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002514996 RMS 0.001052029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002906288 RMS 0.000611447 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00588 0.01388 0.01701 0.02009 0.03280 Eigenvalues --- 0.03992 0.04171 0.05309 0.05334 0.06044 Eigenvalues --- 0.06194 0.06453 0.06665 0.06773 0.07154 Eigenvalues --- 0.07883 0.08202 0.08270 0.08288 0.08633 Eigenvalues --- 0.09881 0.10021 0.14764 0.14798 0.15895 Eigenvalues --- 0.16038 0.19246 0.31678 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38515 0.39875 0.40557 Eigenvalues --- 0.42193 0.530051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01101 0.00928 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00487 -0.00487 -0.00899 0.01101 -0.00928 A10 A11 A12 A13 A14 1 -0.00998 0.01343 0.00123 0.00899 -0.01343 A15 A16 A17 A18 A19 1 0.00998 0.00928 -0.01101 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00487 -0.00487 -0.00928 0.01101 0.00123 A25 A26 A27 A28 A29 1 0.00899 0.00998 -0.01343 -0.00899 0.01343 A30 D1 D2 D3 D4 1 -0.00998 -0.08431 -0.08323 -0.09040 -0.08932 D5 D6 D7 D8 D9 1 -0.09776 -0.08431 -0.09040 -0.09668 -0.08323 D10 D11 D12 D13 D14 1 -0.08932 0.20322 0.21052 0.20750 0.20750 D15 D16 D17 D18 D19 1 0.21480 0.21178 0.21052 0.21782 0.21480 D20 D21 D22 D23 D24 1 -0.09776 -0.09668 -0.09040 -0.08932 -0.08431 D25 D26 D27 D28 D29 1 -0.08323 -0.09040 -0.08431 -0.08932 -0.08323 D30 D31 D32 D33 D34 1 -0.09776 -0.09668 0.20322 0.21052 0.20750 D35 D36 D37 D38 D39 1 0.20750 0.21480 0.21178 0.21052 0.21782 D40 D41 D42 1 0.21480 -0.09776 -0.09668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.00307 0.00000 0.00588 2 R2 0.00412 0.00000 0.00000 0.01388 3 R3 0.00302 0.00000 0.00141 0.01701 4 R4 -0.05315 -0.00307 0.00000 0.02009 5 R5 0.00000 0.00000 -0.00036 0.03280 6 R6 0.58271 0.00000 0.00000 0.03992 7 R7 -0.00412 0.00000 0.00000 0.04171 8 R8 -0.00302 0.00000 0.00000 0.05309 9 R9 -0.05315 0.00307 0.00000 0.05334 10 R10 -0.00302 0.00000 0.00013 0.06044 11 R11 -0.00412 0.00000 0.00000 0.06194 12 R12 0.05315 -0.00307 0.00000 0.06453 13 R13 0.00000 0.00000 0.00000 0.06665 14 R14 0.00302 0.00000 0.00000 0.06773 15 R15 0.00412 0.00000 0.00011 0.07154 16 R16 -0.58271 0.00000 0.00000 0.07883 17 A1 -0.04526 -0.01101 0.00000 0.08202 18 A2 -0.01650 0.00928 0.00000 0.08270 19 A3 -0.02212 -0.00123 0.00038 0.08288 20 A4 0.00000 0.00000 0.00000 0.08633 21 A5 -0.00667 0.00487 0.00000 0.09881 22 A6 0.00667 -0.00487 0.00031 0.10021 23 A7 -0.10970 -0.00899 0.00000 0.14764 24 A8 0.04526 0.01101 0.00000 0.14798 25 A9 0.01650 -0.00928 -0.00103 0.15895 26 A10 -0.04289 -0.00998 0.00000 0.16038 27 A11 -0.00124 0.01343 0.00000 0.19246 28 A12 0.02212 0.00123 0.00164 0.31678 29 A13 -0.10970 0.00899 0.00000 0.34436 30 A14 -0.00124 -0.01343 0.00000 0.34436 31 A15 -0.04289 0.00998 0.00000 0.34436 32 A16 0.01650 0.00928 0.00001 0.34439 33 A17 0.04526 -0.01101 0.00000 0.34440 34 A18 0.02212 -0.00123 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00667 0.00487 -0.00009 0.34498 37 A21 -0.00667 -0.00487 0.00000 0.34598 38 A22 -0.01650 -0.00928 0.00000 0.38515 39 A23 -0.04526 0.01101 -0.00127 0.39875 40 A24 -0.02212 0.00123 0.00000 0.40557 41 A25 0.10970 0.00899 0.00000 0.42193 42 A26 0.04289 0.00998 0.00501 0.53005 43 A27 0.00124 -0.01343 0.000001000.00000 44 A28 0.10970 -0.00899 0.000001000.00000 45 A29 0.00124 0.01343 0.000001000.00000 46 A30 0.04289 -0.00998 0.000001000.00000 47 D1 0.16503 -0.08431 0.000001000.00000 48 D2 0.16355 -0.08323 0.000001000.00000 49 D3 -0.00512 -0.09040 0.000001000.00000 50 D4 -0.00661 -0.08932 0.000001000.00000 51 D5 0.05618 -0.09776 0.000001000.00000 52 D6 0.16503 -0.08431 0.000001000.00000 53 D7 -0.00512 -0.09040 0.000001000.00000 54 D8 0.05469 -0.09668 0.000001000.00000 55 D9 0.16355 -0.08323 0.000001000.00000 56 D10 -0.00661 -0.08932 0.000001000.00000 57 D11 0.00000 0.20322 0.000001000.00000 58 D12 -0.00408 0.21052 0.000001000.00000 59 D13 0.01242 0.20750 0.000001000.00000 60 D14 -0.01242 0.20750 0.000001000.00000 61 D15 -0.01650 0.21480 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00408 0.21052 0.000001000.00000 64 D18 0.00000 0.21782 0.000001000.00000 65 D19 0.01650 0.21480 0.000001000.00000 66 D20 -0.05618 -0.09776 0.000001000.00000 67 D21 -0.05469 -0.09668 0.000001000.00000 68 D22 0.00512 -0.09040 0.000001000.00000 69 D23 0.00661 -0.08932 0.000001000.00000 70 D24 -0.16503 -0.08431 0.000001000.00000 71 D25 -0.16355 -0.08323 0.000001000.00000 72 D26 0.00512 -0.09040 0.000001000.00000 73 D27 -0.16503 -0.08431 0.000001000.00000 74 D28 0.00661 -0.08932 0.000001000.00000 75 D29 -0.16355 -0.08323 0.000001000.00000 76 D30 0.05618 -0.09776 0.000001000.00000 77 D31 0.05469 -0.09668 0.000001000.00000 78 D32 0.00000 0.20322 0.000001000.00000 79 D33 -0.00408 0.21052 0.000001000.00000 80 D34 0.01242 0.20750 0.000001000.00000 81 D35 -0.01242 0.20750 0.000001000.00000 82 D36 -0.01650 0.21480 0.000001000.00000 83 D37 0.00000 0.21178 0.000001000.00000 84 D38 0.00408 0.21052 0.000001000.00000 85 D39 0.00000 0.21782 0.000001000.00000 86 D40 0.01650 0.21480 0.000001000.00000 87 D41 -0.05618 -0.09776 0.000001000.00000 88 D42 -0.05469 -0.09668 0.000001000.00000 RFO step: Lambda0=5.880971060D-03 Lambda=-1.89793956D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035183 RMS(Int)= 0.00007772 Iteration 2 RMS(Cart)= 0.00007126 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61586 -0.00100 0.00000 -0.00230 -0.00230 2.61356 R2 2.03008 -0.00003 0.00000 -0.00017 -0.00017 2.02991 R3 2.03077 -0.00002 0.00000 -0.00003 -0.00006 2.03070 R4 2.61586 -0.00100 0.00000 -0.00230 -0.00230 2.61356 R5 2.03538 -0.00064 0.00000 0.00028 0.00028 2.03566 R6 3.97329 0.00291 0.00000 0.01490 0.01490 3.98818 R7 2.03008 -0.00003 0.00000 -0.00017 -0.00017 2.02991 R8 2.03077 -0.00002 0.00000 -0.00003 -0.00006 2.03070 R9 2.61586 -0.00100 0.00000 -0.00230 -0.00230 2.61356 R10 2.03077 -0.00002 0.00000 -0.00003 -0.00006 2.03070 R11 2.03008 -0.00003 0.00000 -0.00017 -0.00017 2.02991 R12 2.61586 -0.00100 0.00000 -0.00230 -0.00230 2.61356 R13 2.03538 -0.00064 0.00000 0.00028 0.00028 2.03566 R14 2.03077 -0.00002 0.00000 -0.00003 -0.00006 2.03070 R15 2.03008 -0.00003 0.00000 -0.00017 -0.00017 2.02991 R16 3.97329 0.00291 0.00000 0.01490 0.01490 3.98818 A1 2.08679 -0.00019 0.00000 -0.00304 -0.00304 2.08375 A2 2.06842 0.00012 0.00000 0.00302 0.00304 2.07146 A3 1.99754 0.00007 0.00000 -0.00016 -0.00020 1.99734 A4 2.10881 0.00132 0.00000 0.00307 0.00301 2.11182 A5 2.05212 -0.00064 0.00000 0.00132 0.00129 2.05340 A6 2.05212 -0.00064 0.00000 0.00132 0.00129 2.05340 A7 1.81126 -0.00004 0.00000 0.00289 0.00288 1.81413 A8 2.08679 -0.00019 0.00000 -0.00304 -0.00304 2.08375 A9 2.06842 0.00012 0.00000 0.00302 0.00304 2.07146 A10 1.76128 0.00060 0.00000 0.00147 0.00148 1.76276 A11 1.61301 -0.00055 0.00000 -0.00402 -0.00400 1.60901 A12 1.99754 0.00007 0.00000 -0.00016 -0.00020 1.99734 A13 1.81126 -0.00004 0.00000 0.00288 0.00288 1.81413 A14 1.61301 -0.00055 0.00000 -0.00401 -0.00400 1.60901 A15 1.76128 0.00060 0.00000 0.00146 0.00148 1.76276 A16 2.06842 0.00012 0.00000 0.00302 0.00304 2.07146 A17 2.08679 -0.00019 0.00000 -0.00304 -0.00304 2.08375 A18 1.99754 0.00007 0.00000 -0.00016 -0.00020 1.99734 A19 2.10881 0.00132 0.00000 0.00307 0.00301 2.11182 A20 2.05212 -0.00064 0.00000 0.00132 0.00129 2.05340 A21 2.05212 -0.00064 0.00000 0.00132 0.00129 2.05340 A22 2.06842 0.00012 0.00000 0.00302 0.00304 2.07146 A23 2.08679 -0.00019 0.00000 -0.00304 -0.00304 2.08375 A24 1.99754 0.00007 0.00000 -0.00016 -0.00020 1.99734 A25 1.81126 -0.00004 0.00000 0.00288 0.00288 1.81413 A26 1.76128 0.00060 0.00000 0.00146 0.00148 1.76276 A27 1.61301 -0.00055 0.00000 -0.00401 -0.00400 1.60901 A28 1.81126 -0.00004 0.00000 0.00289 0.00288 1.81413 A29 1.61301 -0.00055 0.00000 -0.00402 -0.00400 1.60901 A30 1.76128 0.00060 0.00000 0.00147 0.00148 1.76276 D1 3.06675 -0.00004 0.00000 -0.00528 -0.00528 3.06147 D2 0.32817 0.00002 0.00000 -0.02119 -0.02120 0.30697 D3 -0.63024 -0.00003 0.00000 -0.00567 -0.00569 -0.63594 D4 2.91436 0.00003 0.00000 -0.02158 -0.02161 2.89275 D5 -1.12424 0.00066 0.00000 0.00769 0.00767 -1.11656 D6 -3.06675 0.00004 0.00000 0.00530 0.00528 -3.06147 D7 0.63024 0.00003 0.00000 0.00569 0.00569 0.63594 D8 1.61435 0.00060 0.00000 0.02360 0.02359 1.63794 D9 -0.32817 -0.00002 0.00000 0.02121 0.02120 -0.30697 D10 -2.91436 -0.00003 0.00000 0.02160 0.02161 -2.89275 D11 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D12 2.09703 -0.00005 0.00000 0.00245 0.00250 2.09952 D13 -2.17081 -0.00003 0.00000 0.00155 0.00156 -2.16925 D14 2.17081 0.00003 0.00000 -0.00159 -0.00156 2.16925 D15 -2.01535 -0.00002 0.00000 0.00088 0.00093 -2.01441 D16 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D17 -2.09703 0.00005 0.00000 -0.00250 -0.00250 -2.09952 D18 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D19 2.01535 0.00002 0.00000 -0.00093 -0.00093 2.01441 D20 1.12424 -0.00066 0.00000 -0.00767 -0.00767 1.11656 D21 -1.61435 -0.00060 0.00000 -0.02358 -0.02359 -1.63794 D22 -0.63024 -0.00003 0.00000 -0.00567 -0.00569 -0.63594 D23 2.91436 0.00003 0.00000 -0.02158 -0.02161 2.89275 D24 3.06675 -0.00004 0.00000 -0.00528 -0.00528 3.06147 D25 0.32817 0.00002 0.00000 -0.02119 -0.02120 0.30697 D26 0.63024 0.00003 0.00000 0.00569 0.00569 0.63594 D27 -3.06675 0.00004 0.00000 0.00530 0.00528 -3.06147 D28 -2.91436 -0.00003 0.00000 0.02160 0.02161 -2.89275 D29 -0.32817 -0.00002 0.00000 0.02121 0.02120 -0.30697 D30 1.12424 -0.00066 0.00000 -0.00767 -0.00767 1.11656 D31 -1.61435 -0.00060 0.00000 -0.02358 -0.02359 -1.63794 D32 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D33 -2.09703 0.00005 0.00000 -0.00250 -0.00250 -2.09952 D34 2.17081 0.00003 0.00000 -0.00159 -0.00156 2.16925 D35 -2.17081 -0.00003 0.00000 0.00155 0.00156 -2.16925 D36 2.01535 0.00002 0.00000 -0.00093 -0.00093 2.01441 D37 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D38 2.09703 -0.00005 0.00000 0.00245 0.00250 2.09952 D39 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D40 -2.01535 -0.00002 0.00000 0.00088 0.00093 -2.01441 D41 -1.12424 0.00066 0.00000 0.00769 0.00767 -1.11656 D42 1.61435 0.00060 0.00000 0.02360 0.02359 1.63794 Item Value Threshold Converged? Maximum Force 0.002906 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.043613 0.001800 NO RMS Displacement 0.010353 0.001200 NO Predicted change in Energy=-9.556243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009940 0.710271 2.503125 2 6 0 -0.003597 1.217611 1.710572 3 6 0 -0.640295 0.423966 0.773804 4 6 0 0.884998 -0.062946 -0.601122 5 6 0 2.003371 0.576936 -0.098543 6 6 0 2.535234 0.223359 1.128199 7 1 0 1.536987 1.367382 3.169679 8 1 0 -0.041867 2.284988 1.570377 9 1 0 2.229019 1.560064 -0.476637 10 1 0 2.522103 -0.811587 1.417136 11 1 0 3.358514 0.785904 1.527724 12 1 0 0.937474 -0.305733 2.845548 13 1 0 -1.372079 0.862677 0.121200 14 1 0 -0.816224 -0.609988 1.007806 15 1 0 0.768406 -1.115842 -0.420606 16 1 0 0.449448 0.281200 -1.520755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383037 0.000000 3 C 2.407447 1.383037 0.000000 4 C 3.201534 2.788074 2.110456 0.000000 5 C 2.788074 2.776919 2.788074 1.383037 0.000000 6 C 2.110456 2.788074 3.201534 2.407447 1.383037 7 H 1.074182 2.127163 3.372063 4.085323 3.394642 8 H 2.110936 1.077225 2.110936 3.329757 3.144158 9 H 3.329757 3.144158 3.329757 2.110936 1.077225 10 H 2.404592 3.253138 3.455609 2.704429 2.119991 11 H 2.544194 3.394642 4.085323 3.372063 2.127163 12 H 1.074602 2.119991 2.704429 3.455609 3.253138 13 H 3.372063 2.127163 1.074182 2.544194 3.394642 14 H 2.704429 2.119991 1.074602 2.404592 3.253138 15 H 3.455609 3.253138 2.404592 1.074602 2.119991 16 H 4.085323 3.394642 2.544194 1.074182 2.127163 6 7 8 9 10 6 C 0.000000 7 H 2.544194 0.000000 8 H 3.329757 2.427457 0.000000 9 H 2.110936 3.716404 3.142086 0.000000 10 H 1.074602 2.964754 4.023208 3.049099 0.000000 11 H 1.074182 2.520336 3.716404 2.427457 1.806596 12 H 2.404592 1.806596 3.049099 4.023208 2.192556 13 H 4.085323 4.243891 2.427457 3.716404 4.432523 14 H 3.455609 3.757830 3.049099 4.023208 3.369365 15 H 2.704429 4.432523 4.023208 3.049099 2.558382 16 H 3.372063 4.935859 3.716404 2.427457 3.757830 11 12 13 14 15 11 H 0.000000 12 H 2.964754 0.000000 13 H 4.935859 3.757830 0.000000 14 H 4.432523 2.558382 1.806596 0.000000 15 H 3.757830 3.369365 2.964754 2.192556 0.000000 16 H 4.243891 4.432523 2.520336 2.964754 1.806596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203723 1.055228 0.178864 2 6 0 0.000000 1.388459 -0.415104 3 6 0 -1.203723 1.055228 0.178864 4 6 0 -1.203723 -1.055228 0.178864 5 6 0 0.000000 -1.388459 -0.415104 6 6 0 1.203723 -1.055228 0.178864 7 1 0 2.121946 1.260168 -0.339531 8 1 0 0.000000 1.571043 -1.476742 9 1 0 0.000000 -1.571043 -1.476742 10 1 0 1.279191 -1.096278 1.250027 11 1 0 2.121946 -1.260168 -0.339531 12 1 0 1.279191 1.096278 1.250027 13 1 0 -2.121946 1.260168 -0.339531 14 1 0 -1.279191 1.096278 1.250027 15 1 0 -1.279191 -1.096278 1.250027 16 1 0 -2.121946 -1.260168 -0.339531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479378 3.8066353 2.4038729 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 229.4333255455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602625509 A.U. after 9 cycles Convg = 0.5225D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184955 0.001523079 0.002046182 2 6 0.000379767 -0.001026734 -0.000192414 3 6 -0.002334759 0.001323595 0.000841275 4 6 0.001337951 0.000151173 -0.002469369 5 6 -0.000540569 -0.000732940 0.000637192 6 6 0.002487755 0.000350657 -0.001264462 7 1 -0.000163393 -0.000031143 0.000328425 8 1 0.000434084 -0.000792283 -0.000283063 9 1 -0.000550172 -0.000478083 0.000604163 10 1 -0.000598284 0.000158141 0.000236385 11 1 0.000306191 -0.000181046 -0.000094867 12 1 0.000302073 -0.000129276 -0.000575212 13 1 -0.000328193 -0.000059735 0.000155727 14 1 0.000605736 -0.000076592 -0.000256997 15 1 -0.000294621 0.000210825 0.000554600 16 1 0.000141391 -0.000209638 -0.000267564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487755 RMS 0.000892139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001683218 RMS 0.000456589 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00585 0.01382 0.01581 0.01994 0.03239 Eigenvalues --- 0.03991 0.04158 0.05304 0.05325 0.06106 Eigenvalues --- 0.06200 0.06444 0.06674 0.06768 0.07152 Eigenvalues --- 0.07874 0.08186 0.08216 0.08289 0.08658 Eigenvalues --- 0.09904 0.09971 0.14852 0.14882 0.15570 Eigenvalues --- 0.16070 0.19273 0.30670 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38551 0.39242 0.40582 Eigenvalues --- 0.42184 0.487801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01084 0.00917 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00467 -0.00467 -0.00883 0.01084 -0.00917 A10 A11 A12 A13 A14 1 -0.00998 0.01342 0.00120 0.00883 -0.01342 A15 A16 A17 A18 A19 1 0.00998 0.00917 -0.01084 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00467 -0.00467 -0.00917 0.01084 0.00120 A25 A26 A27 A28 A29 1 0.00883 0.00998 -0.01342 -0.00883 0.01342 A30 D1 D2 D3 D4 1 -0.00998 -0.08408 -0.08308 -0.08997 -0.08897 D5 D6 D7 D8 D9 1 -0.09744 -0.08408 -0.08997 -0.09644 -0.08308 D10 D11 D12 D13 D14 1 -0.08897 0.20363 0.21075 0.20773 0.20773 D15 D16 D17 D18 D19 1 0.21485 0.21183 0.21075 0.21787 0.21485 D20 D21 D22 D23 D24 1 -0.09744 -0.09644 -0.08997 -0.08897 -0.08408 D25 D26 D27 D28 D29 1 -0.08308 -0.08997 -0.08408 -0.08897 -0.08308 D30 D31 D32 D33 D34 1 -0.09744 -0.09644 0.20363 0.21075 0.20773 D35 D36 D37 D38 D39 1 0.20773 0.21485 0.21183 0.21075 0.21787 D40 D41 D42 1 0.21485 -0.09744 -0.09644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00303 0.00000 0.00585 2 R2 0.00412 0.00000 0.00000 0.01382 3 R3 0.00302 0.00000 -0.00060 0.01581 4 R4 -0.05310 -0.00303 0.00000 0.01994 5 R5 0.00000 0.00000 0.00063 0.03239 6 R6 0.58293 0.00000 0.00000 0.03991 7 R7 -0.00412 0.00000 0.00000 0.04158 8 R8 -0.00302 0.00000 0.00000 0.05304 9 R9 -0.05310 0.00303 0.00000 0.05325 10 R10 -0.00302 0.00000 -0.00046 0.06106 11 R11 -0.00412 0.00000 0.00000 0.06200 12 R12 0.05310 -0.00303 0.00000 0.06444 13 R13 0.00000 0.00000 0.00000 0.06674 14 R14 0.00302 0.00000 0.00000 0.06768 15 R15 0.00412 0.00000 0.00023 0.07152 16 R16 -0.58293 0.00000 0.00000 0.07874 17 A1 -0.04549 -0.01084 0.00039 0.08186 18 A2 -0.01644 0.00917 0.00000 0.08216 19 A3 -0.02202 -0.00120 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08658 21 A5 -0.00664 0.00467 0.00000 0.09904 22 A6 0.00664 -0.00467 -0.00003 0.09971 23 A7 -0.10986 -0.00883 0.00000 0.14852 24 A8 0.04549 0.01084 0.00000 0.14882 25 A9 0.01644 -0.00917 0.00042 0.15570 26 A10 -0.04323 -0.00998 0.00000 0.16070 27 A11 -0.00077 0.01342 0.00000 0.19273 28 A12 0.02202 0.00120 0.00207 0.30670 29 A13 -0.10986 0.00883 0.00000 0.34436 30 A14 -0.00077 -0.01342 0.00000 0.34436 31 A15 -0.04323 0.00998 0.00000 0.34436 32 A16 0.01644 0.00917 0.00000 0.34440 33 A17 0.04549 -0.01084 0.00000 0.34440 34 A18 0.02202 -0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 -0.00025 0.34440 36 A20 0.00664 0.00467 0.00000 0.34497 37 A21 -0.00664 -0.00467 0.00000 0.34598 38 A22 -0.01644 -0.00917 0.00000 0.38551 39 A23 -0.04549 0.01084 -0.00283 0.39242 40 A24 -0.02202 0.00120 0.00000 0.40582 41 A25 0.10986 0.00883 0.00000 0.42184 42 A26 0.04323 0.00998 -0.00216 0.48780 43 A27 0.00077 -0.01342 0.000001000.00000 44 A28 0.10986 -0.00883 0.000001000.00000 45 A29 0.00077 0.01342 0.000001000.00000 46 A30 0.04323 -0.00998 0.000001000.00000 47 D1 0.16477 -0.08408 0.000001000.00000 48 D2 0.16335 -0.08308 0.000001000.00000 49 D3 -0.00539 -0.08997 0.000001000.00000 50 D4 -0.00681 -0.08897 0.000001000.00000 51 D5 0.05586 -0.09744 0.000001000.00000 52 D6 0.16477 -0.08408 0.000001000.00000 53 D7 -0.00539 -0.08997 0.000001000.00000 54 D8 0.05444 -0.09644 0.000001000.00000 55 D9 0.16335 -0.08308 0.000001000.00000 56 D10 -0.00681 -0.08897 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00382 0.21075 0.000001000.00000 59 D13 0.01281 0.20773 0.000001000.00000 60 D14 -0.01281 0.20773 0.000001000.00000 61 D15 -0.01663 0.21485 0.000001000.00000 62 D16 0.00000 0.21183 0.000001000.00000 63 D17 0.00382 0.21075 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01663 0.21485 0.000001000.00000 66 D20 -0.05586 -0.09744 0.000001000.00000 67 D21 -0.05444 -0.09644 0.000001000.00000 68 D22 0.00539 -0.08997 0.000001000.00000 69 D23 0.00681 -0.08897 0.000001000.00000 70 D24 -0.16477 -0.08408 0.000001000.00000 71 D25 -0.16335 -0.08308 0.000001000.00000 72 D26 0.00539 -0.08997 0.000001000.00000 73 D27 -0.16477 -0.08408 0.000001000.00000 74 D28 0.00681 -0.08897 0.000001000.00000 75 D29 -0.16335 -0.08308 0.000001000.00000 76 D30 0.05586 -0.09744 0.000001000.00000 77 D31 0.05444 -0.09644 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00382 0.21075 0.000001000.00000 80 D34 0.01281 0.20773 0.000001000.00000 81 D35 -0.01281 0.20773 0.000001000.00000 82 D36 -0.01663 0.21485 0.000001000.00000 83 D37 0.00000 0.21183 0.000001000.00000 84 D38 0.00382 0.21075 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01663 0.21485 0.000001000.00000 87 D41 -0.05586 -0.09744 0.000001000.00000 88 D42 -0.05444 -0.09644 0.000001000.00000 RFO step: Lambda0=5.852427353D-03 Lambda=-8.57910164D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315325 RMS(Int)= 0.00001825 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00015 0.00000 0.00032 0.00017 2.61373 R2 2.02991 0.00010 0.00000 0.00018 0.00018 2.03009 R3 2.03070 -0.00008 0.00000 -0.00038 0.00084 2.03154 R4 2.61356 0.00015 0.00000 0.00030 0.00017 2.61373 R5 2.03566 -0.00076 0.00000 -0.00108 -0.00108 2.03458 R6 3.98818 0.00158 0.00000 0.01076 0.01092 3.99911 R7 2.02991 0.00010 0.00000 0.00018 0.00018 2.03009 R8 2.03070 -0.00008 0.00000 -0.00038 0.00084 2.03154 R9 2.61356 0.00015 0.00000 0.00032 0.00017 2.61373 R10 2.03070 -0.00008 0.00000 -0.00038 0.00084 2.03154 R11 2.02991 0.00010 0.00000 0.00018 0.00018 2.03009 R12 2.61356 0.00015 0.00000 0.00030 0.00017 2.61373 R13 2.03566 -0.00076 0.00000 -0.00108 -0.00108 2.03458 R14 2.03070 -0.00008 0.00000 -0.00038 0.00084 2.03154 R15 2.02991 0.00010 0.00000 0.00018 0.00018 2.03009 R16 3.98818 0.00158 0.00000 0.01076 0.01092 3.99911 A1 2.08375 0.00011 0.00000 0.00219 0.00214 2.08590 A2 2.07146 0.00002 0.00000 0.00121 0.00046 2.07192 A3 1.99734 0.00002 0.00000 0.00112 0.00219 1.99954 A4 2.11182 0.00168 0.00000 0.00664 0.00707 2.11889 A5 2.05340 -0.00081 0.00000 -0.00089 -0.00119 2.05222 A6 2.05340 -0.00081 0.00000 -0.00092 -0.00119 2.05222 A7 1.81413 -0.00037 0.00000 -0.00379 -0.00376 1.81037 A8 2.08375 0.00011 0.00000 0.00226 0.00214 2.08590 A9 2.07146 0.00002 0.00000 0.00114 0.00046 2.07192 A10 1.76276 0.00041 0.00000 -0.00060 -0.00075 1.76201 A11 1.60901 -0.00033 0.00000 -0.00418 -0.00459 1.60442 A12 1.99734 0.00002 0.00000 0.00112 0.00219 1.99954 A13 1.81413 -0.00037 0.00000 -0.00373 -0.00376 1.81037 A14 1.60901 -0.00033 0.00000 -0.00427 -0.00459 1.60442 A15 1.76276 0.00041 0.00000 -0.00053 -0.00075 1.76201 A16 2.07146 0.00002 0.00000 0.00121 0.00046 2.07192 A17 2.08375 0.00011 0.00000 0.00219 0.00214 2.08590 A18 1.99734 0.00002 0.00000 0.00112 0.00219 1.99954 A19 2.11182 0.00168 0.00000 0.00664 0.00707 2.11889 A20 2.05340 -0.00081 0.00000 -0.00089 -0.00119 2.05222 A21 2.05340 -0.00081 0.00000 -0.00092 -0.00119 2.05222 A22 2.07146 0.00002 0.00000 0.00114 0.00046 2.07192 A23 2.08375 0.00011 0.00000 0.00226 0.00214 2.08590 A24 1.99734 0.00002 0.00000 0.00112 0.00219 1.99954 A25 1.81413 -0.00037 0.00000 -0.00373 -0.00376 1.81037 A26 1.76276 0.00041 0.00000 -0.00053 -0.00075 1.76201 A27 1.60901 -0.00033 0.00000 -0.00427 -0.00459 1.60442 A28 1.81413 -0.00037 0.00000 -0.00379 -0.00376 1.81037 A29 1.60901 -0.00033 0.00000 -0.00418 -0.00459 1.60442 A30 1.76276 0.00041 0.00000 -0.00060 -0.00075 1.76201 D1 3.06147 0.00012 0.00000 0.00152 0.00132 3.06279 D2 0.30697 0.00013 0.00000 -0.01208 -0.01214 0.29484 D3 -0.63594 0.00042 0.00000 0.01065 0.01143 -0.62450 D4 2.89275 0.00043 0.00000 -0.00295 -0.00202 2.89073 D5 -1.11656 0.00019 0.00000 -0.00441 -0.00386 -1.12043 D6 -3.06147 -0.00012 0.00000 -0.00211 -0.00132 -3.06279 D7 0.63594 -0.00042 0.00000 -0.01128 -0.01143 0.62450 D8 1.63794 0.00018 0.00000 0.00919 0.00959 1.64752 D9 -0.30697 -0.00013 0.00000 0.01150 0.01214 -0.29484 D10 -2.89275 -0.00043 0.00000 0.00233 0.00202 -2.89073 D11 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D12 2.09952 -0.00015 0.00000 -0.00005 -0.00162 2.09790 D13 -2.16925 -0.00015 0.00000 0.00003 -0.00053 -2.16978 D14 2.16925 0.00015 0.00000 0.00143 0.00053 2.16978 D15 -2.01441 0.00000 0.00000 0.00066 -0.00109 -2.01550 D16 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 D17 -2.09952 0.00015 0.00000 0.00153 0.00162 -2.09790 D18 0.00000 0.00000 0.00000 0.00076 0.00000 0.00000 D19 2.01441 0.00000 0.00000 0.00084 0.00109 2.01550 D20 1.11656 -0.00019 0.00000 0.00373 0.00386 1.12043 D21 -1.63794 -0.00018 0.00000 -0.00987 -0.00959 -1.64752 D22 -0.63594 0.00042 0.00000 0.01065 0.01143 -0.62450 D23 2.89275 0.00043 0.00000 -0.00295 -0.00202 2.89073 D24 3.06147 0.00012 0.00000 0.00152 0.00132 3.06279 D25 0.30697 0.00013 0.00000 -0.01208 -0.01214 0.29484 D26 0.63594 -0.00042 0.00000 -0.01128 -0.01143 0.62450 D27 -3.06147 -0.00012 0.00000 -0.00211 -0.00132 -3.06279 D28 -2.89275 -0.00043 0.00000 0.00233 0.00202 -2.89073 D29 -0.30697 -0.00013 0.00000 0.01150 0.01214 -0.29484 D30 1.11656 -0.00019 0.00000 0.00373 0.00386 1.12043 D31 -1.63794 -0.00018 0.00000 -0.00987 -0.00959 -1.64752 D32 0.00000 0.00000 0.00000 0.00071 0.00000 0.00000 D33 -2.09952 0.00015 0.00000 0.00153 0.00162 -2.09790 D34 2.16925 0.00015 0.00000 0.00143 0.00053 2.16978 D35 -2.16925 -0.00015 0.00000 0.00003 -0.00053 -2.16978 D36 2.01441 0.00000 0.00000 0.00084 0.00109 2.01550 D37 0.00000 0.00000 0.00000 0.00074 0.00000 0.00000 D38 2.09952 -0.00015 0.00000 -0.00005 -0.00162 2.09790 D39 0.00000 0.00000 0.00000 0.00076 0.00000 0.00000 D40 -2.01441 0.00000 0.00000 0.00066 -0.00109 -2.01550 D41 -1.11656 0.00019 0.00000 -0.00441 -0.00386 -1.12043 D42 1.63794 0.00018 0.00000 0.00919 0.00959 1.64752 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.007762 0.001800 NO RMS Displacement 0.003134 0.001200 NO Predicted change in Energy=-4.111799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.009606 0.711848 2.506632 2 6 0 -0.002169 1.215782 1.709512 3 6 0 -0.644026 0.424954 0.773752 4 6 0 0.885446 -0.063292 -0.604940 5 6 0 2.001699 0.576096 -0.096808 6 6 0 2.539077 0.223603 1.127940 7 1 0 1.536925 1.370272 3.171830 8 1 0 -0.045488 2.283015 1.574160 9 1 0 2.232084 1.555956 -0.478883 10 1 0 2.522776 -0.810694 1.420667 11 1 0 3.361506 0.787820 1.527121 12 1 0 0.941067 -0.305773 2.846447 13 1 0 -1.374672 0.865129 0.120699 14 1 0 -0.816886 -0.610766 1.004246 15 1 0 0.764823 -1.115688 -0.421534 16 1 0 0.449910 0.282676 -1.524010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383125 0.000000 3 C 2.412401 1.383125 0.000000 4 C 3.209071 2.789368 2.116236 0.000000 5 C 2.789368 2.772629 2.789368 1.383125 0.000000 6 C 2.116236 2.789368 3.209071 2.412401 1.383125 7 H 1.074279 2.128626 3.376529 4.091885 3.395692 8 H 2.109808 1.076654 2.109808 3.334707 3.145898 9 H 3.334707 3.145898 3.334707 2.109808 1.076654 10 H 2.405647 3.250443 3.460341 2.709713 2.120717 11 H 2.548852 3.395692 4.091885 3.376529 2.128626 12 H 1.075046 2.120717 2.709713 3.460341 3.250443 13 H 3.376529 2.128626 1.074279 2.548852 3.395692 14 H 2.709713 2.120717 1.075046 2.405647 3.250443 15 H 3.460341 3.250443 2.405647 1.075046 2.120717 16 H 4.091885 3.395692 2.548852 1.074279 2.128626 6 7 8 9 10 6 C 0.000000 7 H 2.548852 0.000000 8 H 3.334707 2.426866 0.000000 9 H 2.109808 3.720945 3.151338 0.000000 10 H 1.075046 2.965652 4.023752 3.048578 0.000000 11 H 1.074279 2.524562 3.720945 2.426866 1.808327 12 H 2.405647 1.808327 3.048578 4.023752 2.188515 13 H 4.091885 4.247583 2.426866 3.720945 4.437161 14 H 3.460341 3.763424 3.048578 4.023752 3.371457 15 H 2.709713 4.437161 4.023752 3.048578 2.564591 16 H 3.376529 4.941192 3.720945 2.426866 3.763424 11 12 13 14 15 11 H 0.000000 12 H 2.965652 0.000000 13 H 4.941192 3.763424 0.000000 14 H 4.437161 2.564591 1.808327 0.000000 15 H 3.763424 3.371457 2.965652 2.188515 0.000000 16 H 4.247583 4.437161 2.524562 2.965652 1.808327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206200 1.058118 0.178264 2 6 0 0.000000 1.386315 -0.413685 3 6 0 -1.206200 1.058118 0.178264 4 6 0 -1.206200 -1.058118 0.178264 5 6 0 0.000000 -1.386315 -0.413685 6 6 0 1.206200 -1.058118 0.178264 7 1 0 2.123792 1.262281 -0.341755 8 1 0 0.000000 1.575669 -1.473557 9 1 0 0.000000 -1.575669 -1.473557 10 1 0 1.282295 -1.094257 1.250005 11 1 0 2.123792 -1.262281 -0.341755 12 1 0 1.282295 1.094257 1.250005 13 1 0 -2.123792 1.262281 -0.341755 14 1 0 -1.282295 1.094257 1.250005 15 1 0 -1.282295 -1.094257 1.250005 16 1 0 -2.123792 -1.262281 -0.341755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357471 3.8028600 2.3977879 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 229.2668534002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602679516 A.U. after 8 cycles Convg = 0.4183D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001499836 0.000608109 0.000771187 2 6 -0.000886389 -0.000711843 0.000963705 3 6 -0.000948971 0.000703680 0.001348451 4 6 0.001546901 -0.000093066 -0.000901370 5 6 0.000709730 -0.001221365 -0.000475064 6 6 0.000996037 -0.000188637 -0.001478634 7 1 -0.000450986 -0.000081937 0.000243438 8 1 0.000726168 -0.000341281 -0.000636456 9 1 -0.000745608 0.000128547 0.000690227 10 1 -0.000311117 0.000531605 0.000076665 11 1 0.000222070 -0.000296794 -0.000363266 12 1 0.000263381 0.000348211 -0.000441197 13 1 -0.000253549 -0.000047683 0.000450336 14 1 0.000393580 0.000370800 -0.000304758 15 1 -0.000180917 0.000554194 0.000213104 16 1 0.000419507 -0.000262540 -0.000156368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546901 RMS 0.000677229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001837889 RMS 0.000387888 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- 0.00586 0.00975 0.01388 0.01983 0.02662 Eigenvalues --- 0.04000 0.04122 0.05291 0.05335 0.06204 Eigenvalues --- 0.06226 0.06430 0.06648 0.06758 0.07141 Eigenvalues --- 0.07871 0.08083 0.08205 0.08285 0.08664 Eigenvalues --- 0.09872 0.10005 0.14935 0.14961 0.16009 Eigenvalues --- 0.16462 0.19281 0.29036 0.34432 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34532 0.34598 0.38072 0.38544 0.40596 Eigenvalues --- 0.42201 0.470711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01090 0.00930 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00448 -0.00448 -0.00879 0.01090 -0.00930 A10 A11 A12 A13 A14 1 -0.01005 0.01347 0.00119 0.00879 -0.01347 A15 A16 A17 A18 A19 1 0.01005 0.00930 -0.01090 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00448 -0.00448 -0.00930 0.01090 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01005 -0.01347 -0.00879 0.01347 A30 D1 D2 D3 D4 1 -0.01005 -0.08409 -0.08317 -0.08995 -0.08903 D5 D6 D7 D8 D9 1 -0.09753 -0.08409 -0.08995 -0.09661 -0.08317 D10 D11 D12 D13 D14 1 -0.08903 0.20343 0.21067 0.20765 0.20765 D15 D16 D17 D18 D19 1 0.21489 0.21186 0.21067 0.21792 0.21489 D20 D21 D22 D23 D24 1 -0.09752 -0.09661 -0.08995 -0.08903 -0.08409 D25 D26 D27 D28 D29 1 -0.08317 -0.08995 -0.08409 -0.08903 -0.08317 D30 D31 D32 D33 D34 1 -0.09752 -0.09661 0.20343 0.21067 0.20765 D35 D36 D37 D38 D39 1 0.20765 0.21489 0.21186 0.21067 0.21792 D40 D41 D42 1 0.21489 -0.09753 -0.09661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05310 0.00302 0.00000 0.00586 2 R2 0.00412 0.00000 0.00090 0.00975 3 R3 0.00302 0.00000 0.00000 0.01388 4 R4 -0.05310 -0.00302 0.00000 0.01983 5 R5 0.00000 0.00000 0.00060 0.02662 6 R6 0.58305 0.00000 0.00000 0.04000 7 R7 -0.00412 0.00000 0.00000 0.04122 8 R8 -0.00302 0.00000 0.00000 0.05291 9 R9 -0.05310 0.00302 0.00000 0.05335 10 R10 -0.00302 0.00000 0.00005 0.06204 11 R11 -0.00412 0.00000 0.00000 0.06226 12 R12 0.05310 -0.00302 0.00000 0.06430 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00302 0.00000 0.00000 0.06758 15 R15 0.00412 0.00000 0.00014 0.07141 16 R16 -0.58305 0.00000 0.00000 0.07871 17 A1 -0.04502 -0.01090 0.00043 0.08083 18 A2 -0.01574 0.00930 0.00000 0.08205 19 A3 -0.02162 -0.00119 0.00000 0.08285 20 A4 0.00000 0.00000 0.00000 0.08664 21 A5 -0.00670 0.00448 0.00000 0.09872 22 A6 0.00670 -0.00448 0.00033 0.10005 23 A7 -0.10985 -0.00879 0.00000 0.14935 24 A8 0.04502 0.01090 0.00000 0.14961 25 A9 0.01574 -0.00930 0.00000 0.16009 26 A10 -0.04326 -0.01005 -0.00152 0.16462 27 A11 -0.00058 0.01347 0.00000 0.19281 28 A12 0.02162 0.00119 0.00129 0.29036 29 A13 -0.10985 0.00879 -0.00064 0.34432 30 A14 -0.00058 -0.01347 0.00000 0.34436 31 A15 -0.04326 0.01005 0.00000 0.34436 32 A16 0.01574 0.00930 0.00000 0.34436 33 A17 0.04502 -0.01090 0.00000 0.34440 34 A18 0.02162 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00670 0.00448 -0.00072 0.34532 37 A21 -0.00670 -0.00448 0.00000 0.34598 38 A22 -0.01574 -0.00930 -0.00076 0.38072 39 A23 -0.04502 0.01090 0.00000 0.38544 40 A24 -0.02162 0.00119 0.00000 0.40596 41 A25 0.10985 0.00879 0.00000 0.42201 42 A26 0.04326 0.01005 -0.00251 0.47071 43 A27 0.00058 -0.01347 0.000001000.00000 44 A28 0.10985 -0.00879 0.000001000.00000 45 A29 0.00058 0.01347 0.000001000.00000 46 A30 0.04326 -0.01005 0.000001000.00000 47 D1 0.16488 -0.08409 0.000001000.00000 48 D2 0.16351 -0.08317 0.000001000.00000 49 D3 -0.00560 -0.08995 0.000001000.00000 50 D4 -0.00697 -0.08903 0.000001000.00000 51 D5 0.05550 -0.09753 0.000001000.00000 52 D6 0.16488 -0.08409 0.000001000.00000 53 D7 -0.00560 -0.08995 0.000001000.00000 54 D8 0.05412 -0.09661 0.000001000.00000 55 D9 0.16351 -0.08317 0.000001000.00000 56 D10 -0.00697 -0.08903 0.000001000.00000 57 D11 0.00000 0.20343 0.000001000.00000 58 D12 -0.00362 0.21067 0.000001000.00000 59 D13 0.01284 0.20765 0.000001000.00000 60 D14 -0.01284 0.20765 0.000001000.00000 61 D15 -0.01646 0.21489 0.000001000.00000 62 D16 0.00000 0.21186 0.000001000.00000 63 D17 0.00362 0.21067 0.000001000.00000 64 D18 0.00000 0.21792 0.000001000.00000 65 D19 0.01646 0.21489 0.000001000.00000 66 D20 -0.05550 -0.09752 0.000001000.00000 67 D21 -0.05412 -0.09661 0.000001000.00000 68 D22 0.00560 -0.08995 0.000001000.00000 69 D23 0.00697 -0.08903 0.000001000.00000 70 D24 -0.16488 -0.08409 0.000001000.00000 71 D25 -0.16351 -0.08317 0.000001000.00000 72 D26 0.00560 -0.08995 0.000001000.00000 73 D27 -0.16488 -0.08409 0.000001000.00000 74 D28 0.00697 -0.08903 0.000001000.00000 75 D29 -0.16351 -0.08317 0.000001000.00000 76 D30 0.05550 -0.09752 0.000001000.00000 77 D31 0.05412 -0.09661 0.000001000.00000 78 D32 0.00000 0.20343 0.000001000.00000 79 D33 -0.00362 0.21067 0.000001000.00000 80 D34 0.01284 0.20765 0.000001000.00000 81 D35 -0.01284 0.20765 0.000001000.00000 82 D36 -0.01646 0.21489 0.000001000.00000 83 D37 0.00000 0.21186 0.000001000.00000 84 D38 0.00362 0.21067 0.000001000.00000 85 D39 0.00000 0.21792 0.000001000.00000 86 D40 0.01646 0.21489 0.000001000.00000 87 D41 -0.05550 -0.09753 0.000001000.00000 88 D42 -0.05412 -0.09661 0.000001000.00000 RFO step: Lambda0=5.859426677D-03 Lambda=-1.35865096D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00949912 RMS(Int)= 0.00005245 Iteration 2 RMS(Cart)= 0.00004822 RMS(Int)= 0.00002837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00079 0.00000 -0.00438 -0.00251 2.61122 R2 2.03009 -0.00012 0.00000 -0.00119 -0.00119 2.02890 R3 2.03154 -0.00049 0.00000 -0.00201 -0.01678 2.01477 R4 2.61373 -0.00079 0.00000 -0.00413 -0.00251 2.61122 R5 2.03458 -0.00029 0.00000 0.00096 0.00095 2.03553 R6 3.99911 0.00184 0.00000 0.04348 0.04144 4.04055 R7 2.03009 -0.00012 0.00000 -0.00119 -0.00119 2.02890 R8 2.03154 -0.00049 0.00000 -0.00201 -0.01678 2.01477 R9 2.61373 -0.00079 0.00000 -0.00438 -0.00251 2.61122 R10 2.03154 -0.00049 0.00000 -0.00201 -0.01678 2.01477 R11 2.03009 -0.00012 0.00000 -0.00119 -0.00119 2.02890 R12 2.61373 -0.00079 0.00000 -0.00413 -0.00251 2.61122 R13 2.03458 -0.00029 0.00000 0.00096 0.00095 2.03553 R14 2.03154 -0.00049 0.00000 -0.00201 -0.01678 2.01477 R15 2.03009 -0.00012 0.00000 -0.00119 -0.00119 2.02890 R16 3.99911 0.00184 0.00000 0.04348 0.04144 4.04055 A1 2.08590 -0.00012 0.00000 0.00130 0.00165 2.08755 A2 2.07192 0.00005 0.00000 0.00342 0.01232 2.08425 A3 1.99954 0.00002 0.00000 0.00380 -0.00945 1.99009 A4 2.11889 0.00024 0.00000 -0.00156 -0.00718 2.11171 A5 2.05222 -0.00017 0.00000 0.00422 0.00730 2.05952 A6 2.05222 -0.00017 0.00000 0.00460 0.00730 2.05952 A7 1.81037 0.00006 0.00000 -0.00425 -0.00439 1.80598 A8 2.08590 -0.00012 0.00000 0.00037 0.00165 2.08755 A9 2.07192 0.00005 0.00000 0.00421 0.01232 2.08425 A10 1.76201 0.00033 0.00000 -0.00266 -0.00079 1.76121 A11 1.60442 -0.00030 0.00000 -0.00872 -0.00381 1.60061 A12 1.99954 0.00002 0.00000 0.00370 -0.00945 1.99009 A13 1.81037 0.00006 0.00000 -0.00500 -0.00439 1.80598 A14 1.60442 -0.00030 0.00000 -0.00758 -0.00381 1.60061 A15 1.76201 0.00033 0.00000 -0.00351 -0.00079 1.76121 A16 2.07192 0.00005 0.00000 0.00342 0.01232 2.08425 A17 2.08590 -0.00012 0.00000 0.00130 0.00165 2.08755 A18 1.99954 0.00002 0.00000 0.00380 -0.00945 1.99009 A19 2.11889 0.00024 0.00000 -0.00156 -0.00718 2.11171 A20 2.05222 -0.00017 0.00000 0.00422 0.00730 2.05952 A21 2.05222 -0.00017 0.00000 0.00460 0.00730 2.05952 A22 2.07192 0.00005 0.00000 0.00421 0.01232 2.08425 A23 2.08590 -0.00012 0.00000 0.00037 0.00165 2.08755 A24 1.99954 0.00002 0.00000 0.00370 -0.00945 1.99009 A25 1.81037 0.00006 0.00000 -0.00500 -0.00439 1.80598 A26 1.76201 0.00033 0.00000 -0.00351 -0.00079 1.76121 A27 1.60442 -0.00030 0.00000 -0.00758 -0.00381 1.60061 A28 1.81037 0.00006 0.00000 -0.00425 -0.00439 1.80598 A29 1.60442 -0.00030 0.00000 -0.00872 -0.00381 1.60061 A30 1.76201 0.00033 0.00000 -0.00266 -0.00079 1.76121 D1 3.06279 0.00014 0.00000 0.00746 0.00985 3.07263 D2 0.29484 0.00045 0.00000 -0.01535 -0.01478 0.28006 D3 -0.62450 0.00005 0.00000 0.02557 0.01612 -0.60838 D4 2.89073 0.00036 0.00000 0.00276 -0.00850 2.88223 D5 -1.12043 0.00025 0.00000 -0.00645 -0.01313 -1.13355 D6 -3.06279 -0.00014 0.00000 -0.00032 -0.00985 -3.07263 D7 0.62450 -0.00005 0.00000 -0.01794 -0.01612 0.60838 D8 1.64752 -0.00006 0.00000 0.01628 0.01150 1.65902 D9 -0.29484 -0.00045 0.00000 0.02241 0.01478 -0.28006 D10 -2.89073 -0.00036 0.00000 0.00479 0.00850 -2.88223 D11 0.00000 0.00000 0.00000 -0.00863 0.00000 0.00000 D12 2.09790 -0.00003 0.00000 -0.00825 0.01094 2.10884 D13 -2.16978 -0.00003 0.00000 -0.00655 0.00027 -2.16951 D14 2.16978 0.00003 0.00000 -0.01106 -0.00027 2.16951 D15 -2.01550 0.00001 0.00000 -0.01068 0.01067 -2.00483 D16 0.00000 0.00000 0.00000 -0.00899 0.00000 0.00000 D17 -2.09790 0.00003 0.00000 -0.00962 -0.01094 -2.10884 D18 0.00000 0.00000 0.00000 -0.00924 0.00000 0.00000 D19 2.01550 -0.00001 0.00000 -0.00754 -0.01067 2.00483 D20 1.12043 -0.00025 0.00000 0.01472 0.01313 1.13355 D21 -1.64752 0.00006 0.00000 -0.00808 -0.01150 -1.65902 D22 -0.62450 0.00005 0.00000 0.02557 0.01612 -0.60838 D23 2.89073 0.00036 0.00000 0.00276 -0.00850 2.88223 D24 3.06279 0.00014 0.00000 0.00746 0.00985 3.07263 D25 0.29484 0.00045 0.00000 -0.01535 -0.01478 0.28006 D26 0.62450 -0.00005 0.00000 -0.01794 -0.01612 0.60838 D27 -3.06279 -0.00014 0.00000 -0.00032 -0.00985 -3.07263 D28 -2.89073 -0.00036 0.00000 0.00479 0.00850 -2.88223 D29 -0.29484 -0.00045 0.00000 0.02241 0.01478 -0.28006 D30 1.12043 -0.00025 0.00000 0.01472 0.01313 1.13355 D31 -1.64752 0.00006 0.00000 -0.00808 -0.01150 -1.65902 D32 0.00000 0.00000 0.00000 -0.00863 0.00000 0.00000 D33 -2.09790 0.00003 0.00000 -0.00962 -0.01094 -2.10884 D34 2.16978 0.00003 0.00000 -0.01106 -0.00027 2.16951 D35 -2.16978 -0.00003 0.00000 -0.00655 0.00027 -2.16951 D36 2.01550 -0.00001 0.00000 -0.00754 -0.01067 2.00483 D37 0.00000 0.00000 0.00000 -0.00899 0.00000 0.00000 D38 2.09790 -0.00003 0.00000 -0.00825 0.01094 2.10884 D39 0.00000 0.00000 0.00000 -0.00924 0.00000 0.00000 D40 -2.01550 0.00001 0.00000 -0.01068 0.01067 -2.00483 D41 -1.12043 0.00025 0.00000 -0.00645 -0.01313 -1.13355 D42 1.64752 -0.00006 0.00000 0.01628 0.01150 1.65902 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.023532 0.001800 NO RMS Displacement 0.009474 0.001200 NO Predicted change in Energy= 1.976991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998805 0.709431 2.512336 2 6 0 -0.005347 1.219672 1.711901 3 6 0 -0.649900 0.423392 0.784619 4 6 0 0.895421 -0.069914 -0.608359 5 6 0 2.005387 0.577794 -0.100609 6 6 0 2.544125 0.216126 1.119357 7 1 0 1.528152 1.362438 3.180236 8 1 0 -0.055995 2.287933 1.583372 9 1 0 2.242869 1.554077 -0.488863 10 1 0 2.528475 -0.807867 1.415851 11 1 0 3.367201 0.775367 1.522486 12 1 0 0.937219 -0.299898 2.850235 13 1 0 -1.382201 0.857511 0.130407 14 1 0 -0.821806 -0.605078 1.006910 15 1 0 0.769449 -1.113047 -0.427474 16 1 0 0.456848 0.270439 -1.527343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381796 0.000000 3 C 2.405213 1.381796 0.000000 4 C 3.218198 2.803216 2.138166 0.000000 5 C 2.803216 2.782130 2.803216 1.381796 0.000000 6 C 2.138166 2.803216 3.218198 2.405213 1.381796 7 H 1.073647 2.127912 3.371157 4.099443 3.406958 8 H 2.113585 1.077157 2.113585 3.356832 3.163805 9 H 3.356832 3.163805 3.356832 2.113585 1.077157 10 H 2.417512 3.258651 3.466484 2.703491 2.119747 11 H 2.567772 3.406958 4.099443 3.371157 2.127912 12 H 1.066168 2.119747 2.703491 3.466484 3.258651 13 H 3.371157 2.127912 1.073647 2.567772 3.406958 14 H 2.703491 2.119747 1.066168 2.417512 3.258651 15 H 3.466484 3.258651 2.417512 1.066168 2.119747 16 H 4.099443 3.406958 2.567772 1.073647 2.127912 6 7 8 9 10 6 C 0.000000 7 H 2.567772 0.000000 8 H 3.356832 2.432291 0.000000 9 H 2.113585 3.742972 3.180799 0.000000 10 H 1.066168 2.970509 4.036276 3.047669 0.000000 11 H 1.073647 2.544581 3.742972 2.432291 1.794844 12 H 2.417512 1.794844 3.047669 4.036276 2.201723 13 H 4.099443 4.245770 2.432291 3.742972 4.440634 14 H 3.466484 3.757229 3.047669 4.036276 3.381233 15 H 2.703491 4.440634 4.036276 3.047669 2.566155 16 H 3.371157 4.949894 3.742972 2.432291 3.757229 11 12 13 14 15 11 H 0.000000 12 H 2.970509 0.000000 13 H 4.949894 3.757229 0.000000 14 H 4.440634 2.566155 1.794844 0.000000 15 H 3.757229 3.381233 2.970509 2.201723 0.000000 16 H 4.245770 4.440634 2.544581 2.970509 1.794844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202606 1.069083 0.180805 2 6 0 0.000000 1.391065 -0.418717 3 6 0 -1.202606 1.069083 0.180805 4 6 0 -1.202606 -1.069083 0.180805 5 6 0 0.000000 -1.391065 -0.418717 6 6 0 1.202606 -1.069083 0.180805 7 1 0 2.122885 1.272290 -0.333502 8 1 0 0.000000 1.590399 -1.477269 9 1 0 0.000000 -1.590399 -1.477269 10 1 0 1.283078 -1.100862 1.243457 11 1 0 2.122885 -1.272290 -0.333502 12 1 0 1.283078 1.100862 1.243457 13 1 0 -2.122885 1.272290 -0.333502 14 1 0 -1.283078 1.100862 1.243457 15 1 0 -1.283078 -1.100862 1.243457 16 1 0 -2.122885 -1.272290 -0.333502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5498296 3.7529018 2.3834493 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 228.9623459601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602396917 A.U. after 9 cycles Convg = 0.3441D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001758332 0.007674714 -0.000274136 2 6 -0.001369908 -0.003095804 0.001819799 3 6 -0.000875362 0.007217785 -0.003034047 4 6 -0.000410979 0.007069542 -0.003452649 5 6 0.000742488 -0.003770135 -0.000084351 6 6 0.002222715 0.007526471 -0.000692739 7 1 -0.000005857 0.000908258 0.000117211 8 1 0.001245509 -0.001167464 -0.000995264 9 1 -0.001382223 -0.000328625 0.001373418 10 1 -0.001800472 -0.006092979 0.001122589 11 1 0.000413532 0.000774378 -0.000260834 12 1 -0.000894357 -0.006382234 0.000305801 13 1 -0.000263861 0.000863496 -0.000153157 14 1 0.000685516 -0.006108136 0.001961387 15 1 -0.000220599 -0.005818881 0.002778175 16 1 0.000155529 0.000729616 -0.000531202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007674714 RMS 0.003080472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006190567 RMS 0.001488725 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- 0.00583 0.00621 0.01395 0.01631 0.01966 Eigenvalues --- 0.04004 0.04108 0.05264 0.05317 0.06239 Eigenvalues --- 0.06293 0.06412 0.06592 0.06742 0.06941 Eigenvalues --- 0.07850 0.07948 0.08200 0.08283 0.08659 Eigenvalues --- 0.09842 0.10068 0.15040 0.15057 0.15938 Eigenvalues --- 0.16688 0.19166 0.28640 0.34417 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35550 0.38073 0.38579 0.40564 Eigenvalues --- 0.42210 0.465991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00305 0.00000 0.00000 -0.00305 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00305 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00305 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01083 0.00926 -0.00117 0.00000 A5 A6 A7 A8 A9 1 0.00422 -0.00422 -0.00888 0.01083 -0.00926 A10 A11 A12 A13 A14 1 -0.01011 0.01360 0.00117 0.00888 -0.01360 A15 A16 A17 A18 A19 1 0.01011 0.00926 -0.01083 -0.00117 0.00000 A20 A21 A22 A23 A24 1 0.00422 -0.00422 -0.00926 0.01083 0.00117 A25 A26 A27 A28 A29 1 0.00888 0.01011 -0.01360 -0.00888 0.01360 A30 D1 D2 D3 D4 1 -0.01011 -0.08347 -0.08265 -0.08943 -0.08862 D5 D6 D7 D8 D9 1 -0.09712 -0.08347 -0.08943 -0.09631 -0.08265 D10 D11 D12 D13 D14 1 -0.08862 0.20376 0.21096 0.20791 0.20791 D15 D16 D17 D18 D19 1 0.21511 0.21207 0.21096 0.21815 0.21511 D20 D21 D22 D23 D24 1 -0.09712 -0.09631 -0.08943 -0.08862 -0.08347 D25 D26 D27 D28 D29 1 -0.08265 -0.08943 -0.08347 -0.08862 -0.08265 D30 D31 D32 D33 D34 1 -0.09712 -0.09631 0.20376 0.21096 0.20791 D35 D36 D37 D38 D39 1 0.20791 0.21511 0.21207 0.21096 0.21815 D40 D41 D42 1 0.21511 -0.09712 -0.09631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00305 0.00000 0.00583 2 R2 0.00412 0.00000 -0.00049 0.00621 3 R3 0.00302 0.00000 0.00000 0.01395 4 R4 -0.05324 -0.00305 0.00049 0.01631 5 R5 0.00000 0.00000 0.00000 0.01966 6 R6 0.58249 0.00000 0.00000 0.04004 7 R7 -0.00412 0.00000 0.00000 0.04108 8 R8 -0.00302 0.00000 0.00000 0.05264 9 R9 -0.05324 0.00305 0.00000 0.05317 10 R10 -0.00302 0.00000 0.00000 0.06239 11 R11 -0.00412 0.00000 0.00010 0.06293 12 R12 0.05324 -0.00305 0.00000 0.06412 13 R13 0.00000 0.00000 0.00000 0.06592 14 R14 0.00302 0.00000 0.00000 0.06742 15 R15 0.00412 0.00000 -0.00295 0.06941 16 R16 -0.58249 0.00000 0.00000 0.07850 17 A1 -0.04439 -0.01083 0.00066 0.07948 18 A2 -0.01519 0.00926 0.00000 0.08200 19 A3 -0.02098 -0.00117 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08659 21 A5 -0.00703 0.00422 0.00000 0.09842 22 A6 0.00703 -0.00422 -0.00068 0.10068 23 A7 -0.10981 -0.00888 0.00000 0.15040 24 A8 0.04439 0.01083 0.00000 0.15057 25 A9 0.01519 -0.00926 0.00000 0.15938 26 A10 -0.04267 -0.01011 -0.00196 0.16688 27 A11 -0.00001 0.01360 0.00000 0.19166 28 A12 0.02098 0.00117 0.00283 0.28640 29 A13 -0.10981 0.00888 -0.00293 0.34417 30 A14 -0.00001 -0.01360 0.00000 0.34436 31 A15 -0.04267 0.01011 0.00000 0.34436 32 A16 0.01519 0.00926 0.00000 0.34436 33 A17 0.04439 -0.01083 0.00000 0.34440 34 A18 0.02098 -0.00117 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00703 0.00422 0.00000 0.34598 37 A21 -0.00703 -0.00422 0.01128 0.35550 38 A22 -0.01519 -0.00926 -0.00605 0.38073 39 A23 -0.04439 0.01083 0.00000 0.38579 40 A24 -0.02098 0.00117 0.00000 0.40564 41 A25 0.10981 0.00888 0.00000 0.42210 42 A26 0.04267 0.01011 -0.00089 0.46599 43 A27 0.00001 -0.01360 0.000001000.00000 44 A28 0.10981 -0.00888 0.000001000.00000 45 A29 0.00001 0.01360 0.000001000.00000 46 A30 0.04267 -0.01011 0.000001000.00000 47 D1 0.16532 -0.08347 0.000001000.00000 48 D2 0.16396 -0.08265 0.000001000.00000 49 D3 -0.00593 -0.08943 0.000001000.00000 50 D4 -0.00729 -0.08862 0.000001000.00000 51 D5 0.05629 -0.09712 0.000001000.00000 52 D6 0.16532 -0.08347 0.000001000.00000 53 D7 -0.00593 -0.08943 0.000001000.00000 54 D8 0.05493 -0.09631 0.000001000.00000 55 D9 0.16396 -0.08265 0.000001000.00000 56 D10 -0.00729 -0.08862 0.000001000.00000 57 D11 0.00000 0.20376 0.000001000.00000 58 D12 -0.00366 0.21096 0.000001000.00000 59 D13 0.01264 0.20791 0.000001000.00000 60 D14 -0.01264 0.20791 0.000001000.00000 61 D15 -0.01630 0.21511 0.000001000.00000 62 D16 0.00000 0.21207 0.000001000.00000 63 D17 0.00366 0.21096 0.000001000.00000 64 D18 0.00000 0.21815 0.000001000.00000 65 D19 0.01630 0.21511 0.000001000.00000 66 D20 -0.05629 -0.09712 0.000001000.00000 67 D21 -0.05493 -0.09631 0.000001000.00000 68 D22 0.00593 -0.08943 0.000001000.00000 69 D23 0.00729 -0.08862 0.000001000.00000 70 D24 -0.16532 -0.08347 0.000001000.00000 71 D25 -0.16396 -0.08265 0.000001000.00000 72 D26 0.00593 -0.08943 0.000001000.00000 73 D27 -0.16532 -0.08347 0.000001000.00000 74 D28 0.00729 -0.08862 0.000001000.00000 75 D29 -0.16396 -0.08265 0.000001000.00000 76 D30 0.05629 -0.09712 0.000001000.00000 77 D31 0.05493 -0.09631 0.000001000.00000 78 D32 0.00000 0.20376 0.000001000.00000 79 D33 -0.00366 0.21096 0.000001000.00000 80 D34 0.01264 0.20791 0.000001000.00000 81 D35 -0.01264 0.20791 0.000001000.00000 82 D36 -0.01630 0.21511 0.000001000.00000 83 D37 0.00000 0.21207 0.000001000.00000 84 D38 0.00366 0.21096 0.000001000.00000 85 D39 0.00000 0.21815 0.000001000.00000 86 D40 0.01630 0.21511 0.000001000.00000 87 D41 -0.05629 -0.09712 0.000001000.00000 88 D42 -0.05493 -0.09631 0.000001000.00000 RFO step: Lambda0=5.829739316D-03 Lambda=-7.13633109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02352977 RMS(Int)= 0.00026152 Iteration 2 RMS(Cart)= 0.00032018 RMS(Int)= 0.00005494 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00015 0.00000 -0.00089 0.00653 2.61775 R2 2.02890 0.00062 0.00000 0.00041 0.00041 2.02931 R3 2.01477 0.00619 0.00000 0.01564 -0.04231 1.97245 R4 2.61122 -0.00015 0.00000 0.00013 0.00653 2.61775 R5 2.03553 -0.00110 0.00000 -0.00041 -0.00061 2.03492 R6 4.04055 -0.00019 0.00000 -0.00953 -0.01780 4.02275 R7 2.02890 0.00062 0.00000 0.00041 0.00041 2.02931 R8 2.01477 0.00619 0.00000 0.01564 -0.04231 1.97245 R9 2.61122 -0.00015 0.00000 -0.00089 0.00653 2.61775 R10 2.01477 0.00619 0.00000 0.01564 -0.04231 1.97245 R11 2.02890 0.00062 0.00000 0.00041 0.00041 2.02931 R12 2.61122 -0.00015 0.00000 0.00013 0.00653 2.61775 R13 2.03553 -0.00110 0.00000 -0.00041 -0.00061 2.03492 R14 2.01477 0.00619 0.00000 0.01564 -0.04231 1.97245 R15 2.02890 0.00062 0.00000 0.00041 0.00041 2.02931 R16 4.04055 -0.00019 0.00000 -0.00953 -0.01780 4.02275 A1 2.08755 0.00006 0.00000 0.00217 0.00385 2.09140 A2 2.08425 -0.00063 0.00000 -0.01212 0.02343 2.10767 A3 1.99009 0.00074 0.00000 0.01336 -0.03955 1.95053 A4 2.11171 0.00260 0.00000 0.00408 -0.01791 2.09380 A5 2.05952 -0.00136 0.00000 -0.00569 0.00665 2.06617 A6 2.05952 -0.00136 0.00000 -0.00428 0.00665 2.06617 A7 1.80598 -0.00039 0.00000 0.00025 -0.00030 1.80567 A8 2.08755 0.00006 0.00000 -0.00146 0.00385 2.09140 A9 2.08425 -0.00063 0.00000 -0.00901 0.02343 2.10767 A10 1.76121 0.00044 0.00000 -0.00103 0.00619 1.76740 A11 1.60061 -0.00036 0.00000 -0.00358 0.01608 1.61668 A12 1.99009 0.00074 0.00000 0.01297 -0.03955 1.95053 A13 1.80598 -0.00039 0.00000 -0.00273 -0.00030 1.80567 A14 1.60061 -0.00036 0.00000 0.00098 0.01608 1.61668 A15 1.76121 0.00044 0.00000 -0.00442 0.00619 1.76740 A16 2.08425 -0.00063 0.00000 -0.01212 0.02343 2.10767 A17 2.08755 0.00006 0.00000 0.00217 0.00385 2.09140 A18 1.99009 0.00074 0.00000 0.01336 -0.03955 1.95053 A19 2.11171 0.00260 0.00000 0.00408 -0.01791 2.09380 A20 2.05952 -0.00136 0.00000 -0.00569 0.00665 2.06617 A21 2.05952 -0.00136 0.00000 -0.00428 0.00665 2.06617 A22 2.08425 -0.00063 0.00000 -0.00901 0.02343 2.10767 A23 2.08755 0.00006 0.00000 -0.00146 0.00385 2.09140 A24 1.99009 0.00074 0.00000 0.01297 -0.03955 1.95053 A25 1.80598 -0.00039 0.00000 -0.00273 -0.00030 1.80567 A26 1.76121 0.00044 0.00000 -0.00442 0.00619 1.76740 A27 1.60061 -0.00036 0.00000 0.00098 0.01608 1.61668 A28 1.80598 -0.00039 0.00000 0.00025 -0.00030 1.80567 A29 1.60061 -0.00036 0.00000 -0.00358 0.01608 1.61668 A30 1.76121 0.00044 0.00000 -0.00103 0.00619 1.76740 D1 3.07263 -0.00032 0.00000 0.01024 0.01955 3.09219 D2 0.28006 0.00034 0.00000 0.03007 0.03253 0.31259 D3 -0.60838 0.00026 0.00000 0.02124 -0.01729 -0.62567 D4 2.88223 0.00092 0.00000 0.04108 -0.00431 2.87792 D5 -1.13355 0.00062 0.00000 0.01595 -0.01020 -1.14375 D6 -3.07263 0.00032 0.00000 0.01775 -0.01955 -3.09219 D7 0.60838 -0.00026 0.00000 0.00875 0.01729 0.62567 D8 1.65902 -0.00004 0.00000 -0.00416 -0.02317 1.63585 D9 -0.28006 -0.00034 0.00000 -0.00236 -0.03253 -0.31259 D10 -2.88223 -0.00092 0.00000 -0.01136 0.00431 -2.87792 D11 0.00000 0.00000 0.00000 -0.03416 0.00000 0.00000 D12 2.10884 -0.00083 0.00000 -0.04700 0.02935 2.13819 D13 -2.16951 -0.00010 0.00000 -0.03361 -0.00676 -2.17628 D14 2.16951 0.00010 0.00000 -0.03611 0.00676 2.17628 D15 -2.00483 -0.00073 0.00000 -0.04895 0.03612 -1.96872 D16 0.00000 0.00000 0.00000 -0.03555 0.00000 0.00000 D17 -2.10884 0.00083 0.00000 -0.02374 -0.02935 -2.13819 D18 0.00000 0.00000 0.00000 -0.03657 0.00000 0.00000 D19 2.00483 0.00073 0.00000 -0.02318 -0.03612 1.96872 D20 1.13355 -0.00062 0.00000 0.01662 0.01020 1.14375 D21 -1.65902 0.00004 0.00000 0.03646 0.02317 -1.63585 D22 -0.60838 0.00026 0.00000 0.02124 -0.01729 -0.62567 D23 2.88223 0.00092 0.00000 0.04108 -0.00431 2.87792 D24 3.07263 -0.00032 0.00000 0.01024 0.01955 3.09219 D25 0.28006 0.00034 0.00000 0.03007 0.03253 0.31259 D26 0.60838 -0.00026 0.00000 0.00875 0.01729 0.62567 D27 -3.07263 0.00032 0.00000 0.01775 -0.01955 -3.09219 D28 -2.88223 -0.00092 0.00000 -0.01136 0.00431 -2.87792 D29 -0.28006 -0.00034 0.00000 -0.00236 -0.03253 -0.31259 D30 1.13355 -0.00062 0.00000 0.01662 0.01020 1.14375 D31 -1.65902 0.00004 0.00000 0.03646 0.02317 -1.63585 D32 0.00000 0.00000 0.00000 -0.03416 0.00000 0.00000 D33 -2.10884 0.00083 0.00000 -0.02374 -0.02935 -2.13819 D34 2.16951 0.00010 0.00000 -0.03611 0.00676 2.17628 D35 -2.16951 -0.00010 0.00000 -0.03361 -0.00676 -2.17628 D36 2.00483 0.00073 0.00000 -0.02318 -0.03612 1.96872 D37 0.00000 0.00000 0.00000 -0.03555 0.00000 0.00000 D38 2.10884 -0.00083 0.00000 -0.04700 0.02935 2.13819 D39 0.00000 0.00000 0.00000 -0.03657 0.00000 0.00000 D40 -2.00483 -0.00073 0.00000 -0.04895 0.03612 -1.96872 D41 -1.13355 0.00062 0.00000 0.01595 -0.01020 -1.14375 D42 1.65902 -0.00004 0.00000 -0.00416 -0.02317 1.63585 Item Value Threshold Converged? Maximum Force 0.006191 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.057649 0.001800 NO RMS Displacement 0.017893 0.001200 NO Predicted change in Energy= 3.812632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998786 0.694139 2.510503 2 6 0 -0.002270 1.218276 1.709196 3 6 0 -0.645602 0.408848 0.787309 4 6 0 0.892912 -0.082285 -0.599534 5 6 0 2.002237 0.578386 -0.097701 6 6 0 2.537300 0.203006 1.123660 7 1 0 1.527232 1.333868 3.192176 8 1 0 -0.037949 2.285032 1.566632 9 1 0 2.225331 1.562536 -0.473528 10 1 0 2.547850 -0.798757 1.416631 11 1 0 3.368958 0.745942 1.532013 12 1 0 0.940126 -0.285530 2.865860 13 1 0 -1.389357 0.827859 0.135813 14 1 0 -0.839360 -0.594260 1.001093 15 1 0 0.768363 -1.107486 -0.448136 16 1 0 0.452370 0.239933 -1.524350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385253 0.000000 3 C 2.398916 1.385253 0.000000 4 C 3.207237 2.796970 2.128749 0.000000 5 C 2.796970 2.773514 2.796970 1.385253 0.000000 6 C 2.128749 2.796970 3.207237 2.398916 1.385253 7 H 1.073866 2.133534 3.370498 4.096939 3.408764 8 H 2.120531 1.076832 2.120531 3.341103 3.137675 9 H 3.341103 3.137675 3.341103 2.120531 1.076832 10 H 2.413481 3.264525 3.471670 2.705008 2.118352 11 H 2.564731 3.408764 4.096939 3.370498 2.133534 12 H 1.043777 2.118352 2.705008 3.471670 3.264525 13 H 3.370498 2.133534 1.073866 2.564731 3.408764 14 H 2.705008 2.118352 1.043777 2.413481 3.264525 15 H 3.471670 3.264525 2.413481 1.043777 2.118352 16 H 4.096939 3.408764 2.564731 1.073866 2.133534 6 7 8 9 10 6 C 0.000000 7 H 2.564731 0.000000 8 H 3.341103 2.448857 0.000000 9 H 2.120531 3.738585 3.131564 0.000000 10 H 1.043777 2.956740 4.027233 3.041779 0.000000 11 H 1.073866 2.548285 3.738585 2.448857 1.753176 12 H 2.413481 1.753176 3.041779 4.027233 2.224509 13 H 4.096939 4.254867 2.448857 3.738585 4.448367 14 H 3.471670 3.757563 3.041779 4.027233 3.418725 15 H 2.705008 4.448367 4.027233 3.041779 2.596005 16 H 3.370498 4.959601 3.738585 2.448857 3.757563 11 12 13 14 15 11 H 0.000000 12 H 2.956740 0.000000 13 H 4.959601 3.757563 0.000000 14 H 4.448367 2.596005 1.753176 0.000000 15 H 3.757563 3.418725 2.956740 2.224509 0.000000 16 H 4.254867 4.448367 2.548285 2.956740 1.753176 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199458 1.064374 -0.185909 2 6 0 0.000000 1.386757 0.427519 3 6 0 1.199458 1.064374 -0.185909 4 6 0 1.199458 -1.064374 -0.185909 5 6 0 0.000000 -1.386757 0.427519 6 6 0 -1.199458 -1.064374 -0.185909 7 1 0 -2.127433 1.274142 0.312134 8 1 0 0.000000 1.565782 1.489365 9 1 0 0.000000 -1.565782 1.489365 10 1 0 -1.298003 -1.112255 -1.223920 11 1 0 -2.127433 -1.274142 0.312134 12 1 0 -1.298003 1.112255 -1.223920 13 1 0 2.127433 1.274142 0.312134 14 1 0 1.298003 1.112255 -1.223920 15 1 0 1.298003 -1.112255 -1.223920 16 1 0 2.127433 -1.274142 0.312134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514063 3.7729082 2.3940075 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 229.3414667412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.598300919 A.U. after 12 cycles Convg = 0.2186D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003690574 0.027851889 -0.002848178 2 6 -0.000905892 -0.010939866 0.002675661 3 6 -0.001513739 0.026948974 -0.008301902 4 6 0.001236971 0.026070877 -0.010781439 5 6 -0.001088193 -0.010881671 0.002839991 6 6 0.006441284 0.026973792 -0.005327715 7 1 0.000516885 0.004028621 -0.001763816 8 1 0.000788284 -0.001589999 -0.000488995 9 1 -0.001025953 -0.001010848 0.001146389 10 1 -0.005630141 -0.025326280 0.004127602 11 1 -0.000340570 0.004302343 -0.000990891 12 1 -0.004307530 -0.025748491 0.002935378 13 1 0.001111290 0.004131747 -0.001140925 14 1 0.001047754 -0.024819383 0.008547307 15 1 -0.000274858 -0.024397172 0.009739532 16 1 0.000253835 0.004405468 -0.000368000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027851889 RMS 0.011448249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025408469 RMS 0.005752116 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 11 12 13 14 15 16 17 Eigenvalues --- -0.00361 0.00586 0.01395 0.01645 0.01979 Eigenvalues --- 0.03976 0.04157 0.04627 0.05234 0.05258 Eigenvalues --- 0.06136 0.06252 0.06419 0.06589 0.06761 Eigenvalues --- 0.07806 0.07875 0.08200 0.08270 0.08610 Eigenvalues --- 0.09882 0.10124 0.14938 0.14957 0.15959 Eigenvalues --- 0.16595 0.19032 0.28523 0.34428 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.38060 0.38513 0.40467 0.41382 Eigenvalues --- 0.42201 0.466801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.02479 0.01542 0.03596 -0.02479 -0.01723 R6 R7 R8 R9 R10 1 0.15733 0.01542 0.03596 -0.02479 0.03596 R11 R12 R13 R14 R15 1 0.01542 -0.02479 -0.01723 0.03596 0.01542 R16 A1 A2 A3 A4 1 0.15733 0.00796 0.11206 -0.10419 0.02918 A5 A6 A7 A8 A9 1 0.03158 0.03158 -0.01888 0.00796 0.11206 A10 A11 A12 A13 A14 1 0.03785 -0.05268 -0.10419 -0.01888 -0.05268 A15 A16 A17 A18 A19 1 0.03785 0.11206 0.00796 -0.10419 0.02918 A20 A21 A22 A23 A24 1 0.03158 0.03158 0.11206 0.00796 -0.10419 A25 A26 A27 A28 A29 1 -0.01888 0.03785 -0.05268 -0.01888 -0.05268 A30 D1 D2 D3 D4 1 0.03785 0.06038 -0.22797 0.05844 -0.22991 D5 D6 D7 D8 D9 1 -0.02262 -0.06038 -0.05844 0.26574 0.22797 D10 D11 D12 D13 D14 1 0.22991 0.00000 0.09714 -0.01734 0.01734 D15 D16 D17 D18 D19 1 0.11448 0.00000 -0.09714 0.00000 -0.11448 D20 D21 D22 D23 D24 1 0.02262 -0.26574 0.05844 -0.22991 0.06038 D25 D26 D27 D28 D29 1 -0.22797 -0.05844 -0.06038 0.22991 0.22797 D30 D31 D32 D33 D34 1 0.02262 -0.26574 0.00000 -0.09714 0.01734 D35 D36 D37 D38 D39 1 -0.01734 -0.11448 0.00000 0.09714 0.00000 D40 D41 D42 1 0.11448 -0.02262 0.26574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 -0.02479 -0.00146 -0.00361 2 R2 0.00412 0.01542 0.00000 0.00586 3 R3 0.00302 0.03596 0.00000 0.01395 4 R4 -0.05341 -0.02479 0.00141 0.01645 5 R5 0.00000 -0.01723 0.00000 0.01979 6 R6 0.58172 0.15733 0.00000 0.03976 7 R7 -0.00412 0.01542 0.00000 0.04157 8 R8 -0.00302 0.03596 0.00915 0.04627 9 R9 -0.05341 -0.02479 0.00000 0.05234 10 R10 -0.00302 0.03596 0.00000 0.05258 11 R11 -0.00412 0.01542 0.00000 0.06136 12 R12 0.05341 -0.02479 -0.00085 0.06252 13 R13 0.00000 -0.01723 0.00000 0.06419 14 R14 0.00302 0.03596 0.00000 0.06589 15 R15 0.00412 0.01542 0.00000 0.06761 16 R16 -0.58172 0.15733 0.00000 0.07806 17 A1 -0.04528 0.00796 0.00056 0.07875 18 A2 -0.01708 0.11206 0.00000 0.08200 19 A3 -0.02136 -0.10419 0.00000 0.08270 20 A4 0.00000 0.02918 0.00000 0.08610 21 A5 -0.00708 0.03158 0.00000 0.09882 22 A6 0.00708 0.03158 -0.00090 0.10124 23 A7 -0.10937 -0.01888 0.00000 0.14938 24 A8 0.04528 0.00796 0.00000 0.14957 25 A9 0.01708 0.11206 0.00000 0.15959 26 A10 -0.04174 0.03785 -0.00248 0.16595 27 A11 0.00136 -0.05268 0.00000 0.19032 28 A12 0.02136 -0.10419 0.00902 0.28523 29 A13 -0.10937 -0.01888 -0.00480 0.34428 30 A14 0.00136 -0.05268 0.00000 0.34436 31 A15 -0.04174 0.03785 0.00000 0.34436 32 A16 0.01708 0.11206 0.00000 0.34436 33 A17 0.04528 0.00796 0.00000 0.34440 34 A18 0.02136 -0.10419 0.00000 0.34440 35 A19 0.00000 0.02918 0.00000 0.34440 36 A20 0.00708 0.03158 0.00000 0.34598 37 A21 -0.00708 0.03158 -0.01066 0.38060 38 A22 -0.01708 0.11206 0.00000 0.38513 39 A23 -0.04528 0.00796 0.00000 0.40467 40 A24 -0.02136 -0.10419 0.04997 0.41382 41 A25 0.10937 -0.01888 0.00000 0.42201 42 A26 0.04174 0.03785 -0.01004 0.46680 43 A27 -0.00136 -0.05268 0.000001000.00000 44 A28 0.10937 -0.01888 0.000001000.00000 45 A29 -0.00136 -0.05268 0.000001000.00000 46 A30 0.04174 0.03785 0.000001000.00000 47 D1 0.16560 0.06038 0.000001000.00000 48 D2 0.16415 -0.22797 0.000001000.00000 49 D3 -0.00628 0.05844 0.000001000.00000 50 D4 -0.00773 -0.22991 0.000001000.00000 51 D5 0.05751 -0.02262 0.000001000.00000 52 D6 0.16560 -0.06038 0.000001000.00000 53 D7 -0.00628 -0.05844 0.000001000.00000 54 D8 0.05606 0.26574 0.000001000.00000 55 D9 0.16415 0.22797 0.000001000.00000 56 D10 -0.00773 0.22991 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00429 0.09714 0.000001000.00000 59 D13 0.01242 -0.01734 0.000001000.00000 60 D14 -0.01242 0.01734 0.000001000.00000 61 D15 -0.01672 0.11448 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00429 -0.09714 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01672 -0.11448 0.000001000.00000 66 D20 -0.05751 0.02262 0.000001000.00000 67 D21 -0.05606 -0.26574 0.000001000.00000 68 D22 0.00628 0.05844 0.000001000.00000 69 D23 0.00773 -0.22991 0.000001000.00000 70 D24 -0.16560 0.06038 0.000001000.00000 71 D25 -0.16415 -0.22797 0.000001000.00000 72 D26 0.00628 -0.05844 0.000001000.00000 73 D27 -0.16560 -0.06038 0.000001000.00000 74 D28 0.00773 0.22991 0.000001000.00000 75 D29 -0.16415 0.22797 0.000001000.00000 76 D30 0.05751 0.02262 0.000001000.00000 77 D31 0.05606 -0.26574 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00429 -0.09714 0.000001000.00000 80 D34 0.01242 0.01734 0.000001000.00000 81 D35 -0.01242 -0.01734 0.000001000.00000 82 D36 -0.01672 -0.11448 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00429 0.09714 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01672 0.11448 0.000001000.00000 87 D41 -0.05751 -0.02262 0.000001000.00000 88 D42 -0.05606 0.26574 0.000001000.00000 RFO step: Lambda0=5.141874318D-04 Lambda=-8.42674589D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.02975009 RMS(Int)= 0.00092238 Iteration 2 RMS(Cart)= 0.00080040 RMS(Int)= 0.00030852 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00030852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61775 -0.00343 0.00000 -0.01103 -0.01103 2.60671 R2 2.02931 0.00153 0.00000 0.00435 0.00435 2.03366 R3 1.97245 0.02541 0.00000 0.04932 0.04932 2.02177 R4 2.61775 -0.00343 0.00000 -0.01103 -0.01103 2.60671 R5 2.03492 -0.00154 0.00000 -0.00538 -0.00538 2.02954 R6 4.02275 -0.00030 0.00000 0.05019 0.05019 4.07294 R7 2.02931 0.00153 0.00000 0.00435 0.00435 2.03366 R8 1.97245 0.02541 0.00000 0.04932 0.04932 2.02177 R9 2.61775 -0.00343 0.00000 -0.01103 -0.01103 2.60671 R10 1.97245 0.02541 0.00000 0.04932 0.04932 2.02177 R11 2.02931 0.00153 0.00000 0.00435 0.00435 2.03366 R12 2.61775 -0.00343 0.00000 -0.01103 -0.01103 2.60671 R13 2.03492 -0.00154 0.00000 -0.00538 -0.00538 2.02954 R14 1.97245 0.02541 0.00000 0.04932 0.04932 2.02177 R15 2.02931 0.00153 0.00000 0.00435 0.00435 2.03366 R16 4.02275 -0.00030 0.00000 0.05019 0.05019 4.07294 A1 2.09140 -0.00040 0.00000 0.00050 0.00041 2.09181 A2 2.10767 -0.00234 0.00000 0.00946 0.00919 2.11686 A3 1.95053 0.00335 0.00000 0.00420 0.00415 1.95468 A4 2.09380 0.00486 0.00000 0.02761 0.02661 2.12041 A5 2.06617 -0.00252 0.00000 -0.00035 -0.00152 2.06465 A6 2.06617 -0.00252 0.00000 -0.00035 -0.00152 2.06465 A7 1.80567 -0.00031 0.00000 -0.00573 -0.00550 1.80018 A8 2.09140 -0.00040 0.00000 0.00050 0.00041 2.09181 A9 2.10767 -0.00234 0.00000 0.00946 0.00919 2.11686 A10 1.76740 0.00061 0.00000 0.00636 0.00628 1.77368 A11 1.61668 -0.00127 0.00000 -0.02709 -0.02708 1.58960 A12 1.95053 0.00335 0.00000 0.00420 0.00415 1.95468 A13 1.80567 -0.00031 0.00000 -0.00573 -0.00550 1.80018 A14 1.61668 -0.00127 0.00000 -0.02709 -0.02708 1.58960 A15 1.76740 0.00061 0.00000 0.00636 0.00628 1.77368 A16 2.10767 -0.00234 0.00000 0.00946 0.00919 2.11686 A17 2.09140 -0.00040 0.00000 0.00050 0.00041 2.09181 A18 1.95053 0.00335 0.00000 0.00420 0.00415 1.95468 A19 2.09380 0.00486 0.00000 0.02761 0.02661 2.12041 A20 2.06617 -0.00252 0.00000 -0.00035 -0.00152 2.06465 A21 2.06617 -0.00252 0.00000 -0.00035 -0.00152 2.06465 A22 2.10767 -0.00234 0.00000 0.00946 0.00919 2.11686 A23 2.09140 -0.00040 0.00000 0.00050 0.00041 2.09181 A24 1.95053 0.00335 0.00000 0.00420 0.00415 1.95468 A25 1.80567 -0.00031 0.00000 -0.00573 -0.00550 1.80018 A26 1.76740 0.00061 0.00000 0.00636 0.00628 1.77368 A27 1.61668 -0.00127 0.00000 -0.02709 -0.02708 1.58960 A28 1.80567 -0.00031 0.00000 -0.00573 -0.00550 1.80018 A29 1.61668 -0.00127 0.00000 -0.02709 -0.02708 1.58960 A30 1.76740 0.00061 0.00000 0.00636 0.00628 1.77368 D1 3.09219 -0.00158 0.00000 0.00113 0.00122 3.09341 D2 0.31259 -0.00047 0.00000 -0.08085 -0.08090 0.23169 D3 -0.62567 0.00069 0.00000 0.03035 0.03046 -0.59521 D4 2.87792 0.00180 0.00000 -0.05164 -0.05166 2.82626 D5 -1.14375 0.00192 0.00000 0.00299 0.00292 -1.14083 D6 -3.09219 0.00158 0.00000 -0.00113 -0.00122 -3.09341 D7 0.62567 -0.00069 0.00000 -0.03035 -0.03046 0.59521 D8 1.63585 0.00081 0.00000 0.08498 0.08504 1.72089 D9 -0.31259 0.00047 0.00000 0.08085 0.08090 -0.23169 D10 -2.87792 -0.00180 0.00000 0.05164 0.05166 -2.82626 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.13819 -0.00292 0.00000 0.00026 0.00041 2.13860 D13 -2.17628 0.00031 0.00000 -0.00095 -0.00089 -2.17716 D14 2.17628 -0.00031 0.00000 0.00095 0.00089 2.17716 D15 -1.96872 -0.00323 0.00000 0.00121 0.00130 -1.96742 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.13819 0.00292 0.00000 -0.00026 -0.00041 -2.13860 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.96872 0.00323 0.00000 -0.00121 -0.00130 1.96742 D20 1.14375 -0.00192 0.00000 -0.00299 -0.00292 1.14083 D21 -1.63585 -0.00081 0.00000 -0.08498 -0.08504 -1.72089 D22 -0.62567 0.00069 0.00000 0.03035 0.03046 -0.59521 D23 2.87792 0.00180 0.00000 -0.05164 -0.05166 2.82626 D24 3.09219 -0.00158 0.00000 0.00113 0.00122 3.09341 D25 0.31259 -0.00047 0.00000 -0.08085 -0.08090 0.23169 D26 0.62567 -0.00069 0.00000 -0.03035 -0.03046 0.59521 D27 -3.09219 0.00158 0.00000 -0.00113 -0.00122 -3.09341 D28 -2.87792 -0.00180 0.00000 0.05164 0.05166 -2.82626 D29 -0.31259 0.00047 0.00000 0.08085 0.08090 -0.23169 D30 1.14375 -0.00192 0.00000 -0.00299 -0.00292 1.14083 D31 -1.63585 -0.00081 0.00000 -0.08498 -0.08504 -1.72089 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.13819 0.00292 0.00000 -0.00026 -0.00041 -2.13860 D34 2.17628 -0.00031 0.00000 0.00095 0.00089 2.17716 D35 -2.17628 0.00031 0.00000 -0.00095 -0.00089 -2.17716 D36 1.96872 0.00323 0.00000 -0.00121 -0.00130 1.96742 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.13819 -0.00292 0.00000 0.00026 0.00041 2.13860 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.96872 -0.00323 0.00000 0.00121 0.00130 -1.96742 D41 -1.14375 0.00192 0.00000 0.00299 0.00292 -1.14083 D42 1.63585 0.00081 0.00000 0.08498 0.08504 1.72089 Item Value Threshold Converged? Maximum Force 0.025408 0.000450 NO RMS Force 0.005752 0.000300 NO Maximum Displacement 0.112000 0.001800 NO RMS Displacement 0.029814 0.001200 NO Predicted change in Energy=-3.738715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992829 0.707382 2.519588 2 6 0 -0.006139 1.212873 1.713782 3 6 0 -0.657067 0.421136 0.790622 4 6 0 0.900641 -0.076124 -0.613523 5 6 0 2.004927 0.570890 -0.099027 6 6 0 2.550538 0.210122 1.115443 7 1 0 1.513703 1.358902 3.199547 8 1 0 -0.097217 2.279231 1.624150 9 1 0 2.280209 1.520296 -0.518903 10 1 0 2.549903 -0.807931 1.444384 11 1 0 3.384853 0.761584 1.512861 12 1 0 0.963111 -0.301387 2.874746 13 1 0 -1.401512 0.853131 0.144623 14 1 0 -0.844141 -0.614933 0.980884 15 1 0 0.742651 -1.121478 -0.449478 16 1 0 0.469637 0.255812 -1.542063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379413 0.000000 3 C 2.406952 1.379413 0.000000 4 C 3.230907 2.810714 2.155306 0.000000 5 C 2.810714 2.782589 2.810714 1.379413 0.000000 6 C 2.155306 2.810714 3.230907 2.406952 1.379413 7 H 1.076166 2.130432 3.375585 4.120030 3.426785 8 H 2.112041 1.073986 2.112041 3.398617 3.210417 9 H 3.398617 3.210417 3.398617 2.112041 1.073986 10 H 2.424194 3.269492 3.496093 2.736894 2.140155 11 H 2.595807 3.426785 4.120030 3.375585 2.130432 12 H 1.069876 2.140155 2.736894 3.496093 3.269492 13 H 3.375585 2.130432 1.076166 2.595807 3.426785 14 H 2.736894 2.140155 1.069876 2.424194 3.269492 15 H 3.496093 3.269492 2.424194 1.069876 2.140155 16 H 4.120030 3.426785 2.595807 1.076166 2.130432 6 7 8 9 10 6 C 0.000000 7 H 2.595807 0.000000 8 H 3.398617 2.433916 0.000000 9 H 2.112041 3.800059 3.289500 0.000000 10 H 1.069876 2.974806 4.070642 3.057429 0.000000 11 H 1.076166 2.588996 3.800059 2.433916 1.779103 12 H 2.424194 1.779103 3.057429 4.070642 2.195548 13 H 4.120030 4.252864 2.433916 3.800059 4.479084 14 H 3.496093 3.791823 3.057429 4.070642 3.430979 15 H 2.736894 4.479084 4.070642 3.057429 2.636510 16 H 3.375585 4.978930 3.800059 2.433916 3.791823 11 12 13 14 15 11 H 0.000000 12 H 2.974806 0.000000 13 H 4.978930 3.791823 0.000000 14 H 4.479084 2.636510 1.779103 0.000000 15 H 3.791823 3.430979 2.974806 2.195548 0.000000 16 H 4.252864 4.479084 2.588996 2.974806 1.779103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203476 1.077653 0.178779 2 6 0 0.000000 1.391295 -0.417925 3 6 0 -1.203476 1.077653 0.178779 4 6 0 -1.203476 -1.077653 0.178779 5 6 0 0.000000 -1.391295 -0.417925 6 6 0 1.203476 -1.077653 0.178779 7 1 0 2.126432 1.294498 -0.330401 8 1 0 0.000000 1.644750 -1.461576 9 1 0 0.000000 -1.644750 -1.461576 10 1 0 1.318255 -1.097774 1.242290 11 1 0 2.126432 -1.294498 -0.330401 12 1 0 1.318255 1.097774 1.242290 13 1 0 -2.126432 1.294498 -0.330401 14 1 0 -1.318255 1.097774 1.242290 15 1 0 -1.318255 -1.097774 1.242290 16 1 0 -2.126432 -1.294498 -0.330401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349027 3.7172706 2.3613394 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 228.3419965081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.600841230 A.U. after 12 cycles Convg = 0.2492D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007175418 0.005843554 0.004756611 2 6 -0.006368671 -0.007609806 0.007337292 3 6 -0.005204554 0.003695708 -0.008216657 4 6 -0.006272551 0.004036639 -0.007253946 5 6 0.004656268 -0.011129245 -0.002600775 6 6 0.006107421 0.006184485 0.005719321 7 1 -0.000717852 0.002155321 -0.002433066 8 1 0.003276612 0.000834089 -0.003264857 9 1 -0.002942745 0.002819466 0.002341378 10 1 -0.005025045 -0.004142489 -0.002547166 11 1 -0.001540354 0.002417885 -0.001691650 12 1 -0.003555596 -0.004611575 -0.003871752 13 1 0.002001371 0.002627089 0.000416473 14 1 0.004350428 -0.003239930 0.004413160 15 1 0.002880980 -0.002770844 0.005737746 16 1 0.001178870 0.002889653 0.001157890 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129245 RMS 0.004613721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003161668 RMS 0.001634090 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 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00582 0.01266 0.01397 0.01642 0.01919 Eigenvalues --- 0.03992 0.04004 0.05188 0.05253 0.05621 Eigenvalues --- 0.06242 0.06370 0.06457 0.06513 0.06720 Eigenvalues --- 0.07747 0.07958 0.08180 0.08305 0.08704 Eigenvalues --- 0.09841 0.10047 0.15367 0.15371 0.15841 Eigenvalues --- 0.16553 0.19101 0.28520 0.34431 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.38100 0.38542 0.40543 0.41414 Eigenvalues --- 0.42229 0.466891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01067 0.00936 -0.00107 0.00000 A5 A6 A7 A8 A9 1 0.00338 -0.00338 -0.00847 0.01067 -0.00936 A10 A11 A12 A13 A14 1 -0.01022 0.01391 0.00107 0.00847 -0.01391 A15 A16 A17 A18 A19 1 0.01022 0.00936 -0.01067 -0.00107 0.00000 A20 A21 A22 A23 A24 1 0.00338 -0.00338 -0.00936 0.01067 0.00107 A25 A26 A27 A28 A29 1 0.00847 0.01022 -0.01391 -0.00847 0.01391 A30 D1 D2 D3 D4 1 -0.01022 -0.08350 -0.08298 -0.08894 -0.08842 D5 D6 D7 D8 D9 1 -0.09717 -0.08350 -0.08894 -0.09665 -0.08298 D10 D11 D12 D13 D14 1 -0.08842 0.20391 0.21108 0.20786 0.20786 D15 D16 D17 D18 D19 1 0.21503 0.21181 0.21108 0.21826 0.21503 D20 D21 D22 D23 D24 1 -0.09717 -0.09665 -0.08894 -0.08842 -0.08350 D25 D26 D27 D28 D29 1 -0.08298 -0.08894 -0.08350 -0.08842 -0.08298 D30 D31 D32 D33 D34 1 -0.09717 -0.09665 0.20391 0.21108 0.20786 D35 D36 D37 D38 D39 1 0.20786 0.21503 0.21181 0.21108 0.21826 D40 D41 D42 1 0.21503 -0.09717 -0.09665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05337 0.00303 0.00000 0.00582 2 R2 0.00412 0.00000 -0.00324 0.01266 3 R3 0.00302 0.00000 0.00000 0.01397 4 R4 -0.05337 -0.00303 -0.00093 0.01642 5 R5 0.00000 0.00000 0.00000 0.01919 6 R6 0.58227 0.00000 0.00000 0.03992 7 R7 -0.00412 0.00000 0.00000 0.04004 8 R8 -0.00302 0.00000 0.00000 0.05188 9 R9 -0.05337 0.00303 0.00000 0.05253 10 R10 -0.00302 0.00000 -0.01026 0.05621 11 R11 -0.00412 0.00000 0.00000 0.06242 12 R12 0.05337 -0.00303 0.00000 0.06370 13 R13 0.00000 0.00000 -0.00638 0.06457 14 R14 0.00302 0.00000 0.00000 0.06513 15 R15 0.00412 0.00000 0.00000 0.06720 16 R16 -0.58227 0.00000 0.00000 0.07747 17 A1 -0.04484 -0.01067 0.00447 0.07958 18 A2 -0.01450 0.00936 0.00000 0.08180 19 A3 -0.01986 -0.00107 0.00000 0.08305 20 A4 0.00000 0.00000 0.00000 0.08704 21 A5 -0.00734 0.00338 0.00000 0.09841 22 A6 0.00734 -0.00338 0.00070 0.10047 23 A7 -0.10991 -0.00847 0.00000 0.15367 24 A8 0.04484 0.01067 0.00000 0.15371 25 A9 0.01450 -0.00936 0.00000 0.15841 26 A10 -0.04221 -0.01022 -0.00058 0.16553 27 A11 0.00299 0.01391 0.00000 0.19101 28 A12 0.01986 0.00107 0.00347 0.28520 29 A13 -0.10991 0.00847 -0.00176 0.34431 30 A14 0.00299 -0.01391 0.00000 0.34436 31 A15 -0.04221 0.01022 0.00000 0.34436 32 A16 0.01450 0.00936 0.00000 0.34436 33 A17 0.04484 -0.01067 0.00000 0.34440 34 A18 0.01986 -0.00107 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00734 0.00338 0.00000 0.34598 37 A21 -0.00734 -0.00338 -0.00078 0.38100 38 A22 -0.01450 -0.00936 0.00000 0.38542 39 A23 -0.04484 0.01067 0.00000 0.40543 40 A24 -0.01986 0.00107 0.00625 0.41414 41 A25 0.10991 0.00847 0.00000 0.42229 42 A26 0.04221 0.01022 -0.00142 0.46689 43 A27 -0.00299 -0.01391 0.000001000.00000 44 A28 0.10991 -0.00847 0.000001000.00000 45 A29 -0.00299 0.01391 0.000001000.00000 46 A30 0.04221 -0.01022 0.000001000.00000 47 D1 0.16538 -0.08350 0.000001000.00000 48 D2 0.16424 -0.08298 0.000001000.00000 49 D3 -0.00749 -0.08894 0.000001000.00000 50 D4 -0.00863 -0.08842 0.000001000.00000 51 D5 0.05596 -0.09717 0.000001000.00000 52 D6 0.16538 -0.08350 0.000001000.00000 53 D7 -0.00749 -0.08894 0.000001000.00000 54 D8 0.05482 -0.09665 0.000001000.00000 55 D9 0.16424 -0.08298 0.000001000.00000 56 D10 -0.00863 -0.08842 0.000001000.00000 57 D11 0.00000 0.20391 0.000001000.00000 58 D12 -0.00286 0.21108 0.000001000.00000 59 D13 0.01372 0.20786 0.000001000.00000 60 D14 -0.01372 0.20786 0.000001000.00000 61 D15 -0.01658 0.21503 0.000001000.00000 62 D16 0.00000 0.21181 0.000001000.00000 63 D17 0.00286 0.21108 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01658 0.21503 0.000001000.00000 66 D20 -0.05596 -0.09717 0.000001000.00000 67 D21 -0.05482 -0.09665 0.000001000.00000 68 D22 0.00749 -0.08894 0.000001000.00000 69 D23 0.00863 -0.08842 0.000001000.00000 70 D24 -0.16538 -0.08350 0.000001000.00000 71 D25 -0.16424 -0.08298 0.000001000.00000 72 D26 0.00749 -0.08894 0.000001000.00000 73 D27 -0.16538 -0.08350 0.000001000.00000 74 D28 0.00863 -0.08842 0.000001000.00000 75 D29 -0.16424 -0.08298 0.000001000.00000 76 D30 0.05596 -0.09717 0.000001000.00000 77 D31 0.05482 -0.09665 0.000001000.00000 78 D32 0.00000 0.20391 0.000001000.00000 79 D33 -0.00286 0.21108 0.000001000.00000 80 D34 0.01372 0.20786 0.000001000.00000 81 D35 -0.01372 0.20786 0.000001000.00000 82 D36 -0.01658 0.21503 0.000001000.00000 83 D37 0.00000 0.21181 0.000001000.00000 84 D38 0.00286 0.21108 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01658 0.21503 0.000001000.00000 87 D41 -0.05596 -0.09717 0.000001000.00000 88 D42 -0.05482 -0.09665 0.000001000.00000 RFO step: Lambda0=5.824904753D-03 Lambda=-3.45354976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02641626 RMS(Int)= 0.00069644 Iteration 2 RMS(Cart)= 0.00064029 RMS(Int)= 0.00021158 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60671 -0.00019 0.00000 0.00453 0.00365 2.61036 R2 2.03366 -0.00058 0.00000 -0.00408 -0.00408 2.02958 R3 2.02177 0.00316 0.00000 0.00733 0.01447 2.03624 R4 2.60671 -0.00019 0.00000 0.00440 0.00365 2.61036 R5 2.02954 0.00082 0.00000 0.00396 0.00395 2.03349 R6 4.07294 -0.00066 0.00000 -0.03264 -0.03173 4.04121 R7 2.03366 -0.00058 0.00000 -0.00408 -0.00408 2.02958 R8 2.02177 0.00316 0.00000 0.00733 0.01447 2.03624 R9 2.60671 -0.00019 0.00000 0.00453 0.00365 2.61036 R10 2.02177 0.00316 0.00000 0.00733 0.01447 2.03624 R11 2.03366 -0.00058 0.00000 -0.00408 -0.00408 2.02958 R12 2.60671 -0.00019 0.00000 0.00440 0.00365 2.61036 R13 2.02954 0.00082 0.00000 0.00396 0.00395 2.03349 R14 2.02177 0.00316 0.00000 0.00733 0.01447 2.03624 R15 2.03366 -0.00058 0.00000 -0.00408 -0.00408 2.02958 R16 4.07294 -0.00066 0.00000 -0.03264 -0.03173 4.04121 A1 2.09181 -0.00008 0.00000 -0.00257 -0.00279 2.08902 A2 2.11686 -0.00285 0.00000 -0.03889 -0.04321 2.07365 A3 1.95468 0.00306 0.00000 0.04460 0.05099 2.00568 A4 2.12041 0.00170 0.00000 0.00278 0.00475 2.12516 A5 2.06465 -0.00110 0.00000 -0.01020 -0.01252 2.05212 A6 2.06465 -0.00110 0.00000 -0.01034 -0.01252 2.05212 A7 1.80018 0.00009 0.00000 0.00236 0.00255 1.80273 A8 2.09181 -0.00008 0.00000 -0.00214 -0.00279 2.08902 A9 2.11686 -0.00285 0.00000 -0.03927 -0.04321 2.07365 A10 1.77368 -0.00019 0.00000 -0.01352 -0.01450 1.75918 A11 1.58960 -0.00007 0.00000 0.00626 0.00393 1.59354 A12 1.95468 0.00306 0.00000 0.04464 0.05099 2.00568 A13 1.80018 0.00009 0.00000 0.00271 0.00255 1.80273 A14 1.58960 -0.00007 0.00000 0.00569 0.00393 1.59354 A15 1.77368 -0.00019 0.00000 -0.01310 -0.01450 1.75918 A16 2.11686 -0.00285 0.00000 -0.03889 -0.04321 2.07365 A17 2.09181 -0.00008 0.00000 -0.00257 -0.00279 2.08902 A18 1.95468 0.00306 0.00000 0.04460 0.05099 2.00568 A19 2.12041 0.00170 0.00000 0.00278 0.00475 2.12516 A20 2.06465 -0.00110 0.00000 -0.01020 -0.01252 2.05212 A21 2.06465 -0.00110 0.00000 -0.01034 -0.01252 2.05212 A22 2.11686 -0.00285 0.00000 -0.03927 -0.04321 2.07365 A23 2.09181 -0.00008 0.00000 -0.00214 -0.00279 2.08902 A24 1.95468 0.00306 0.00000 0.04464 0.05099 2.00568 A25 1.80018 0.00009 0.00000 0.00271 0.00255 1.80273 A26 1.77368 -0.00019 0.00000 -0.01310 -0.01450 1.75918 A27 1.58960 -0.00007 0.00000 0.00569 0.00393 1.59354 A28 1.80018 0.00009 0.00000 0.00236 0.00255 1.80273 A29 1.58960 -0.00007 0.00000 0.00626 0.00393 1.59354 A30 1.77368 -0.00019 0.00000 -0.01352 -0.01450 1.75918 D1 3.09341 -0.00131 0.00000 -0.02441 -0.02550 3.06791 D2 0.23169 0.00088 0.00000 0.04988 0.04958 0.28127 D3 -0.59521 -0.00011 0.00000 -0.00428 0.00013 -0.59508 D4 2.82626 0.00208 0.00000 0.07001 0.07521 2.90147 D5 -1.14083 0.00110 0.00000 0.00477 0.00790 -1.13293 D6 -3.09341 0.00131 0.00000 0.02101 0.02550 -3.06791 D7 0.59521 0.00011 0.00000 0.00066 -0.00013 0.59508 D8 1.72089 -0.00109 0.00000 -0.06950 -0.06718 1.65371 D9 -0.23169 -0.00088 0.00000 -0.05326 -0.04958 -0.28127 D10 -2.82626 -0.00208 0.00000 -0.07360 -0.07521 -2.90147 D11 0.00000 0.00000 0.00000 0.00415 0.00000 0.00000 D12 2.13860 -0.00297 0.00000 -0.03423 -0.04341 2.09519 D13 -2.17716 0.00013 0.00000 0.01147 0.00816 -2.16901 D14 2.17716 -0.00013 0.00000 -0.00301 -0.00816 2.16901 D15 -1.96742 -0.00310 0.00000 -0.04139 -0.05157 -2.01899 D16 0.00000 0.00000 0.00000 0.00431 0.00000 0.00000 D17 -2.13860 0.00297 0.00000 0.04282 0.04341 -2.09519 D18 0.00000 0.00000 0.00000 0.00444 0.00000 0.00000 D19 1.96742 0.00310 0.00000 0.05014 0.05157 2.01899 D20 1.14083 -0.00110 0.00000 -0.00872 -0.00790 1.13293 D21 -1.72089 0.00109 0.00000 0.06557 0.06718 -1.65371 D22 -0.59521 -0.00011 0.00000 -0.00428 0.00013 -0.59508 D23 2.82626 0.00208 0.00000 0.07001 0.07521 2.90147 D24 3.09341 -0.00131 0.00000 -0.02441 -0.02550 3.06791 D25 0.23169 0.00088 0.00000 0.04988 0.04958 0.28127 D26 0.59521 0.00011 0.00000 0.00066 -0.00013 0.59508 D27 -3.09341 0.00131 0.00000 0.02101 0.02550 -3.06791 D28 -2.82626 -0.00208 0.00000 -0.07360 -0.07521 -2.90147 D29 -0.23169 -0.00088 0.00000 -0.05326 -0.04958 -0.28127 D30 1.14083 -0.00110 0.00000 -0.00872 -0.00790 1.13293 D31 -1.72089 0.00109 0.00000 0.06557 0.06718 -1.65371 D32 0.00000 0.00000 0.00000 0.00415 0.00000 0.00000 D33 -2.13860 0.00297 0.00000 0.04282 0.04341 -2.09519 D34 2.17716 -0.00013 0.00000 -0.00301 -0.00816 2.16901 D35 -2.17716 0.00013 0.00000 0.01147 0.00816 -2.16901 D36 1.96742 0.00310 0.00000 0.05014 0.05157 2.01899 D37 0.00000 0.00000 0.00000 0.00431 0.00000 0.00000 D38 2.13860 -0.00297 0.00000 -0.03423 -0.04341 2.09519 D39 0.00000 0.00000 0.00000 0.00444 0.00000 0.00000 D40 -1.96742 -0.00310 0.00000 -0.04139 -0.05157 -2.01899 D41 -1.14083 0.00110 0.00000 0.00477 0.00790 -1.13293 D42 1.72089 -0.00109 0.00000 -0.06950 -0.06718 1.65371 Item Value Threshold Converged? Maximum Force 0.003162 0.000450 NO RMS Force 0.001634 0.000300 NO Maximum Displacement 0.092809 0.001800 NO RMS Displacement 0.027644 0.001200 NO Predicted change in Energy=-1.821041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001156 0.705921 2.516456 2 6 0 -0.003233 1.207829 1.711844 3 6 0 -0.653243 0.418893 0.782772 4 6 0 0.892330 -0.074493 -0.610434 5 6 0 2.001290 0.567934 -0.095067 6 6 0 2.546729 0.212535 1.123250 7 1 0 1.530691 1.364321 3.179474 8 1 0 -0.048105 2.274615 1.578048 9 1 0 2.233061 1.546408 -0.478234 10 1 0 2.519763 -0.822342 1.422216 11 1 0 3.366999 0.778125 1.524195 12 1 0 0.938776 -0.317651 2.847345 13 1 0 -1.381605 0.859056 0.127610 14 1 0 -0.815972 -0.622089 1.008503 15 1 0 0.765015 -1.126780 -0.416625 16 1 0 0.454703 0.272860 -1.527669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381343 0.000000 3 C 2.413520 1.381343 0.000000 4 C 3.224644 2.799886 2.138516 0.000000 5 C 2.799886 2.773537 2.799886 1.381343 0.000000 6 C 2.138516 2.799886 3.224644 2.413520 1.381343 7 H 1.074007 2.128697 3.377512 4.103791 3.402693 8 H 2.107690 1.076079 2.107690 3.345471 3.148347 9 H 3.345471 3.148347 3.345471 2.107690 1.076079 10 H 2.416426 3.251305 3.466629 2.709148 2.122223 11 H 2.566516 3.402693 4.103791 3.377512 2.128697 12 H 1.077534 2.122223 2.709148 3.466629 3.251305 13 H 3.377512 2.128697 1.074007 2.566516 3.402693 14 H 2.709148 2.122223 1.077534 2.416426 3.251305 15 H 3.466629 3.251305 2.416426 1.077534 2.122223 16 H 4.103791 3.402693 2.566516 1.074007 2.128697 6 7 8 9 10 6 C 0.000000 7 H 2.566516 0.000000 8 H 3.345471 2.426066 0.000000 9 H 2.107690 3.728983 3.156311 0.000000 10 H 1.077534 2.974511 4.026086 3.050392 0.000000 11 H 1.074007 2.540787 3.728983 2.426066 1.813754 12 H 2.416426 1.813754 3.050392 4.026086 2.187516 13 H 4.103791 4.248604 2.426066 3.728983 4.441146 14 H 3.466629 3.763743 3.050392 4.026086 3.367251 15 H 2.709148 4.441146 4.026086 3.050392 2.559914 16 H 3.377512 4.950377 3.728983 2.426066 3.763743 11 12 13 14 15 11 H 0.000000 12 H 2.974511 0.000000 13 H 4.950377 3.763743 0.000000 14 H 4.441146 2.559914 1.813754 0.000000 15 H 3.763743 3.367251 2.974511 2.187516 0.000000 16 H 4.248604 4.441146 2.540787 2.974511 1.813754 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206760 1.069258 0.178181 2 6 0 0.000000 1.386769 -0.414293 3 6 0 -1.206760 1.069258 0.178181 4 6 0 -1.206760 -1.069258 0.178181 5 6 0 0.000000 -1.386769 -0.414293 6 6 0 1.206760 -1.069258 0.178181 7 1 0 2.124302 1.270394 -0.342543 8 1 0 0.000000 1.578155 -1.473216 9 1 0 0.000000 -1.578155 -1.473216 10 1 0 1.279957 -1.093758 1.252946 11 1 0 2.124302 -1.270394 -0.342543 12 1 0 1.279957 1.093758 1.252946 13 1 0 -2.124302 1.270394 -0.342543 14 1 0 -1.279957 1.093758 1.252946 15 1 0 -1.279957 -1.093758 1.252946 16 1 0 -2.124302 -1.270394 -0.342543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5320968 3.7659555 2.3829613 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 228.8553471682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: 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) (A2) (A1) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602715904 A.U. after 10 cycles Convg = 0.2726D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126375 -0.002049061 -0.000152859 2 6 -0.001849127 -0.000154560 0.001790152 3 6 0.000476994 -0.001944380 0.000479426 4 6 -0.000218270 -0.001722434 0.001106149 5 6 0.001716855 -0.001292912 -0.001424286 6 6 -0.000821639 -0.001827115 0.000473864 7 1 -0.000483816 -0.000285321 0.000378344 8 1 0.000762561 0.000095196 -0.000743448 9 1 -0.000702428 0.000562857 0.000577118 10 1 0.000394106 0.002467967 -0.000612300 11 1 0.000282751 -0.000530028 -0.000312653 12 1 0.000228831 0.002520727 -0.000463318 13 1 -0.000355220 -0.000263010 0.000513103 14 1 0.000059077 0.002491276 -0.000641208 15 1 0.000224352 0.002438516 -0.000790189 16 1 0.000411347 -0.000507718 -0.000177894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520727 RMS 0.001125953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002550015 RMS 0.000600455 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01402 0.01737 0.01880 0.01969 Eigenvalues --- 0.04017 0.04066 0.05260 0.05359 0.05729 Eigenvalues --- 0.06278 0.06402 0.06589 0.06732 0.06762 Eigenvalues --- 0.07866 0.07982 0.08187 0.08280 0.08678 Eigenvalues --- 0.09800 0.10041 0.15039 0.15058 0.15881 Eigenvalues --- 0.16792 0.19244 0.27810 0.34422 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.37877 0.38573 0.40610 0.41140 Eigenvalues --- 0.42228 0.463551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01095 0.00946 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00423 -0.00423 -0.00883 0.01095 -0.00946 A10 A11 A12 A13 A14 1 -0.01018 0.01359 0.00118 0.00883 -0.01359 A15 A16 A17 A18 A19 1 0.01018 0.00946 -0.01095 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00423 -0.00423 -0.00946 0.01095 0.00118 A25 A26 A27 A28 A29 1 0.00883 0.01018 -0.01359 -0.00883 0.01359 A30 D1 D2 D3 D4 1 -0.01018 -0.08362 -0.08280 -0.08952 -0.08870 D5 D6 D7 D8 D9 1 -0.09731 -0.08362 -0.08952 -0.09649 -0.08280 D10 D11 D12 D13 D14 1 -0.08870 0.20341 0.21081 0.20776 0.20776 D15 D16 D17 D18 D19 1 0.21516 0.21211 0.21081 0.21820 0.21516 D20 D21 D22 D23 D24 1 -0.09731 -0.09649 -0.08952 -0.08870 -0.08362 D25 D26 D27 D28 D29 1 -0.08280 -0.08952 -0.08362 -0.08870 -0.08280 D30 D31 D32 D33 D34 1 -0.09731 -0.09649 0.20341 0.21081 0.20776 D35 D36 D37 D38 D39 1 0.20776 0.21516 0.21211 0.21081 0.21820 D40 D41 D42 1 0.21516 -0.09731 -0.09649 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00301 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01402 3 R3 0.00302 0.00000 -0.00069 0.01737 4 R4 -0.05317 -0.00301 -0.00012 0.01880 5 R5 0.00000 0.00000 0.00000 0.01969 6 R6 0.58291 0.00000 0.00000 0.04017 7 R7 -0.00412 0.00000 0.00000 0.04066 8 R8 -0.00302 0.00000 0.00000 0.05260 9 R9 -0.05317 0.00301 0.00000 0.05359 10 R10 -0.00302 0.00000 0.00034 0.05729 11 R11 -0.00412 0.00000 0.00000 0.06278 12 R12 0.05317 -0.00301 0.00000 0.06402 13 R13 0.00000 0.00000 0.00000 0.06589 14 R14 0.00302 0.00000 0.00000 0.06732 15 R15 0.00412 0.00000 0.00036 0.06762 16 R16 -0.58291 0.00000 0.00000 0.07866 17 A1 -0.04385 -0.01095 -0.00013 0.07982 18 A2 -0.01414 0.00946 0.00000 0.08187 19 A3 -0.02068 -0.00118 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08678 21 A5 -0.00690 0.00423 0.00000 0.09800 22 A6 0.00690 -0.00423 0.00030 0.10041 23 A7 -0.10992 -0.00883 0.00000 0.15039 24 A8 0.04385 0.01095 0.00000 0.15058 25 A9 0.01414 -0.00946 0.00000 0.15881 26 A10 -0.04302 -0.01018 0.00138 0.16792 27 A11 -0.00049 0.01359 0.00000 0.19244 28 A12 0.02068 0.00118 0.00019 0.27810 29 A13 -0.10992 0.00883 0.00053 0.34422 30 A14 -0.00049 -0.01359 0.00000 0.34436 31 A15 -0.04302 0.01018 0.00000 0.34436 32 A16 0.01414 0.00946 0.00000 0.34436 33 A17 0.04385 -0.01095 0.00000 0.34440 34 A18 0.02068 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00690 0.00423 0.00000 0.34598 37 A21 -0.00690 -0.00423 0.00052 0.37877 38 A22 -0.01414 -0.00946 0.00000 0.38573 39 A23 -0.04385 0.01095 0.00000 0.40610 40 A24 -0.02068 0.00118 -0.00521 0.41140 41 A25 0.10992 0.00883 0.00000 0.42228 42 A26 0.04302 0.01018 -0.00113 0.46355 43 A27 0.00049 -0.01359 0.000001000.00000 44 A28 0.10992 -0.00883 0.000001000.00000 45 A29 0.00049 0.01359 0.000001000.00000 46 A30 0.04302 -0.01018 0.000001000.00000 47 D1 0.16530 -0.08362 0.000001000.00000 48 D2 0.16396 -0.08280 0.000001000.00000 49 D3 -0.00584 -0.08952 0.000001000.00000 50 D4 -0.00718 -0.08870 0.000001000.00000 51 D5 0.05545 -0.09731 0.000001000.00000 52 D6 0.16530 -0.08362 0.000001000.00000 53 D7 -0.00584 -0.08952 0.000001000.00000 54 D8 0.05411 -0.09649 0.000001000.00000 55 D9 0.16396 -0.08280 0.000001000.00000 56 D10 -0.00718 -0.08870 0.000001000.00000 57 D11 0.00000 0.20341 0.000001000.00000 58 D12 -0.00333 0.21081 0.000001000.00000 59 D13 0.01272 0.20776 0.000001000.00000 60 D14 -0.01272 0.20776 0.000001000.00000 61 D15 -0.01605 0.21516 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00333 0.21081 0.000001000.00000 64 D18 0.00000 0.21820 0.000001000.00000 65 D19 0.01605 0.21516 0.000001000.00000 66 D20 -0.05545 -0.09731 0.000001000.00000 67 D21 -0.05411 -0.09649 0.000001000.00000 68 D22 0.00584 -0.08952 0.000001000.00000 69 D23 0.00718 -0.08870 0.000001000.00000 70 D24 -0.16530 -0.08362 0.000001000.00000 71 D25 -0.16396 -0.08280 0.000001000.00000 72 D26 0.00584 -0.08952 0.000001000.00000 73 D27 -0.16530 -0.08362 0.000001000.00000 74 D28 0.00718 -0.08870 0.000001000.00000 75 D29 -0.16396 -0.08280 0.000001000.00000 76 D30 0.05545 -0.09731 0.000001000.00000 77 D31 0.05411 -0.09649 0.000001000.00000 78 D32 0.00000 0.20341 0.000001000.00000 79 D33 -0.00333 0.21081 0.000001000.00000 80 D34 0.01272 0.20776 0.000001000.00000 81 D35 -0.01272 0.20776 0.000001000.00000 82 D36 -0.01605 0.21516 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00333 0.21081 0.000001000.00000 85 D39 0.00000 0.21820 0.000001000.00000 86 D40 0.01605 0.21516 0.000001000.00000 87 D41 -0.05545 -0.09731 0.000001000.00000 88 D42 -0.05411 -0.09649 0.000001000.00000 RFO step: Lambda0=5.842822580D-03 Lambda=-1.14674186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00385703 RMS(Int)= 0.00001855 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61036 -0.00028 0.00000 0.00032 0.00040 2.61076 R2 2.02958 -0.00018 0.00000 -0.00017 -0.00017 2.02941 R3 2.03624 -0.00255 0.00000 -0.00543 -0.00610 2.03015 R4 2.61036 -0.00028 0.00000 0.00033 0.00040 2.61076 R5 2.03349 0.00016 0.00000 0.00101 0.00101 2.03450 R6 4.04121 0.00089 0.00000 -0.00209 -0.00218 4.03903 R7 2.02958 -0.00018 0.00000 -0.00017 -0.00017 2.02941 R8 2.03624 -0.00255 0.00000 -0.00543 -0.00610 2.03015 R9 2.61036 -0.00028 0.00000 0.00032 0.00040 2.61076 R10 2.03624 -0.00255 0.00000 -0.00543 -0.00610 2.03015 R11 2.02958 -0.00018 0.00000 -0.00017 -0.00017 2.02941 R12 2.61036 -0.00028 0.00000 0.00033 0.00040 2.61076 R13 2.03349 0.00016 0.00000 0.00101 0.00101 2.03450 R14 2.03624 -0.00255 0.00000 -0.00543 -0.00610 2.03015 R15 2.02958 -0.00018 0.00000 -0.00017 -0.00017 2.02941 R16 4.04121 0.00089 0.00000 -0.00209 -0.00218 4.03903 A1 2.08902 -0.00012 0.00000 -0.00035 -0.00033 2.08869 A2 2.07365 0.00007 0.00000 0.00041 0.00081 2.07446 A3 2.00568 -0.00019 0.00000 -0.00234 -0.00294 2.00274 A4 2.12516 -0.00024 0.00000 -0.00482 -0.00509 2.12007 A5 2.05212 0.00005 0.00000 0.00053 0.00065 2.05277 A6 2.05212 0.00005 0.00000 0.00055 0.00065 2.05277 A7 1.80273 0.00017 0.00000 0.00100 0.00100 1.80373 A8 2.08902 -0.00012 0.00000 -0.00039 -0.00033 2.08869 A9 2.07365 0.00007 0.00000 0.00045 0.00081 2.07446 A10 1.75918 0.00026 0.00000 0.00048 0.00056 1.75975 A11 1.59354 0.00002 0.00000 0.00307 0.00329 1.59682 A12 2.00568 -0.00019 0.00000 -0.00235 -0.00294 2.00274 A13 1.80273 0.00017 0.00000 0.00097 0.00100 1.80373 A14 1.59354 0.00002 0.00000 0.00312 0.00329 1.59682 A15 1.75918 0.00026 0.00000 0.00044 0.00056 1.75975 A16 2.07365 0.00007 0.00000 0.00041 0.00081 2.07446 A17 2.08902 -0.00012 0.00000 -0.00035 -0.00033 2.08869 A18 2.00568 -0.00019 0.00000 -0.00234 -0.00294 2.00274 A19 2.12516 -0.00024 0.00000 -0.00482 -0.00509 2.12007 A20 2.05212 0.00005 0.00000 0.00053 0.00065 2.05277 A21 2.05212 0.00005 0.00000 0.00055 0.00065 2.05277 A22 2.07365 0.00007 0.00000 0.00045 0.00081 2.07446 A23 2.08902 -0.00012 0.00000 -0.00039 -0.00033 2.08869 A24 2.00568 -0.00019 0.00000 -0.00235 -0.00294 2.00274 A25 1.80273 0.00017 0.00000 0.00097 0.00100 1.80373 A26 1.75918 0.00026 0.00000 0.00044 0.00056 1.75975 A27 1.59354 0.00002 0.00000 0.00312 0.00329 1.59682 A28 1.80273 0.00017 0.00000 0.00100 0.00100 1.80373 A29 1.59354 0.00002 0.00000 0.00307 0.00329 1.59682 A30 1.75918 0.00026 0.00000 0.00048 0.00056 1.75975 D1 3.06791 0.00016 0.00000 0.00184 0.00195 3.06986 D2 0.28127 0.00063 0.00000 0.01356 0.01359 0.29486 D3 -0.59508 -0.00038 0.00000 -0.00364 -0.00406 -0.59913 D4 2.90147 0.00010 0.00000 0.00809 0.00758 2.90905 D5 -1.13293 0.00023 0.00000 -0.00040 -0.00071 -1.13364 D6 -3.06791 -0.00016 0.00000 -0.00152 -0.00195 -3.06986 D7 0.59508 0.00038 0.00000 0.00398 0.00406 0.59913 D8 1.65371 -0.00025 0.00000 -0.01213 -0.01235 1.64136 D9 -0.28127 -0.00063 0.00000 -0.01325 -0.01359 -0.29486 D10 -2.90147 -0.00010 0.00000 -0.00775 -0.00758 -2.90905 D11 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D12 2.09519 0.00011 0.00000 0.00109 0.00196 2.09714 D13 -2.16901 -0.00005 0.00000 -0.00057 -0.00026 -2.16926 D14 2.16901 0.00005 0.00000 -0.00023 0.00026 2.16926 D15 -2.01899 0.00016 0.00000 0.00125 0.00221 -2.01678 D16 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D17 -2.09519 -0.00011 0.00000 -0.00190 -0.00196 -2.09714 D18 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D19 2.01899 -0.00016 0.00000 -0.00208 -0.00221 2.01678 D20 1.13293 -0.00023 0.00000 0.00078 0.00071 1.13364 D21 -1.65371 0.00025 0.00000 0.01250 0.01235 -1.64136 D22 -0.59508 -0.00038 0.00000 -0.00364 -0.00406 -0.59913 D23 2.90147 0.00010 0.00000 0.00809 0.00758 2.90905 D24 3.06791 0.00016 0.00000 0.00184 0.00195 3.06986 D25 0.28127 0.00063 0.00000 0.01356 0.01359 0.29486 D26 0.59508 0.00038 0.00000 0.00398 0.00406 0.59913 D27 -3.06791 -0.00016 0.00000 -0.00152 -0.00195 -3.06986 D28 -2.90147 -0.00010 0.00000 -0.00775 -0.00758 -2.90905 D29 -0.28127 -0.00063 0.00000 -0.01325 -0.01359 -0.29486 D30 1.13293 -0.00023 0.00000 0.00078 0.00071 1.13364 D31 -1.65371 0.00025 0.00000 0.01250 0.01235 -1.64136 D32 0.00000 0.00000 0.00000 -0.00039 0.00000 0.00000 D33 -2.09519 -0.00011 0.00000 -0.00190 -0.00196 -2.09714 D34 2.16901 0.00005 0.00000 -0.00023 0.00026 2.16926 D35 -2.16901 -0.00005 0.00000 -0.00057 -0.00026 -2.16926 D36 2.01899 -0.00016 0.00000 -0.00208 -0.00221 2.01678 D37 0.00000 0.00000 0.00000 -0.00041 0.00000 0.00000 D38 2.09519 0.00011 0.00000 0.00109 0.00196 2.09714 D39 0.00000 0.00000 0.00000 -0.00042 0.00000 0.00000 D40 -2.01899 0.00016 0.00000 0.00125 0.00221 -2.01678 D41 -1.13293 0.00023 0.00000 -0.00040 -0.00071 -1.13364 D42 1.65371 -0.00025 0.00000 -0.01213 -0.01235 1.64136 Item Value Threshold Converged? Maximum Force 0.002550 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.014233 0.001800 NO RMS Displacement 0.003931 0.001200 NO Predicted change in Energy=-5.684971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000411 0.704357 2.515299 2 6 0 -0.003686 1.209522 1.711996 3 6 0 -0.651894 0.417692 0.783809 4 6 0 0.892847 -0.075428 -0.608646 5 6 0 2.002018 0.569251 -0.095979 6 6 0 2.545152 0.211236 1.122844 7 1 0 1.530135 1.360577 3.180182 8 1 0 -0.040573 2.276172 1.570603 9 1 0 2.226233 1.552550 -0.472735 10 1 0 2.520488 -0.821363 1.418254 11 1 0 3.366441 0.774382 1.524905 12 1 0 0.935339 -0.315343 2.847134 13 1 0 -1.381725 0.855388 0.128774 14 1 0 -0.816348 -0.619249 1.011500 15 1 0 0.768801 -1.125269 -0.417380 16 1 0 0.454581 0.269193 -1.526503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381557 0.000000 3 C 2.410466 1.381557 0.000000 4 C 3.221594 2.800044 2.137364 0.000000 5 C 2.800044 2.775170 2.800044 1.381557 0.000000 6 C 2.137364 2.800044 3.221594 2.410466 1.381557 7 H 1.073919 2.128613 3.375335 4.101642 3.403249 8 H 2.108721 1.076613 2.108721 3.339225 3.140582 9 H 3.339225 3.140582 3.339225 2.108721 1.076613 10 H 2.417015 3.253034 3.464359 2.704433 2.120264 11 H 2.565908 3.403249 4.101642 3.375335 2.128613 12 H 1.074307 2.120264 2.704433 3.464359 3.253034 13 H 3.375335 2.128613 1.073919 2.565908 3.403249 14 H 2.704433 2.120264 1.074307 2.417015 3.253034 15 H 3.464359 3.253034 2.417015 1.074307 2.120264 16 H 4.101642 3.403249 2.565908 1.073919 2.128613 6 7 8 9 10 6 C 0.000000 7 H 2.565908 0.000000 8 H 3.339225 2.428206 0.000000 9 H 2.108721 3.723601 3.136442 0.000000 10 H 1.074307 2.974231 4.022060 3.049244 0.000000 11 H 1.073919 2.540784 3.723601 2.428206 1.809257 12 H 2.417015 1.809257 3.049244 4.022060 2.193274 13 H 4.101642 4.247968 2.428206 3.723601 4.438639 14 H 3.464359 3.758840 3.049244 4.022060 3.367606 15 H 2.704433 4.438639 4.022060 3.049244 2.555449 16 H 3.375335 4.949830 3.723601 2.428206 3.758840 11 12 13 14 15 11 H 0.000000 12 H 2.974231 0.000000 13 H 4.949830 3.758840 0.000000 14 H 4.438639 2.555449 1.809257 0.000000 15 H 3.758840 3.367606 2.974231 2.193274 0.000000 16 H 4.247968 4.438639 2.540784 2.974231 1.809257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205233 1.068682 0.179218 2 6 0 0.000000 1.387585 -0.416108 3 6 0 -1.205233 1.068682 0.179218 4 6 0 -1.205233 -1.068682 0.179218 5 6 0 0.000000 -1.387585 -0.416108 6 6 0 1.205233 -1.068682 0.179218 7 1 0 2.123984 1.270392 -0.338963 8 1 0 0.000000 1.568221 -1.477459 9 1 0 0.000000 -1.568221 -1.477459 10 1 0 1.277724 -1.096637 1.250712 11 1 0 2.123984 -1.270392 -0.338963 12 1 0 1.277724 1.096637 1.250712 13 1 0 -2.123984 1.270392 -0.338963 14 1 0 -1.277724 1.096637 1.250712 15 1 0 -1.277724 -1.096637 1.250712 16 1 0 -2.123984 -1.270392 -0.338963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385440 3.7658289 2.3857470 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 228.9475633620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602782889 A.U. after 9 cycles Convg = 0.3220D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163954 0.000603565 -0.000111783 2 6 -0.000806969 -0.000675878 0.000881962 3 6 0.000021556 0.000578860 -0.000261005 4 6 -0.000053707 0.000602886 -0.000193162 5 6 0.000641199 -0.001138170 -0.000423441 6 6 0.000088691 0.000627591 -0.000043940 7 1 -0.000255144 -0.000044271 0.000251350 8 1 0.000340175 -0.000333515 -0.000269402 9 1 -0.000380117 -0.000103579 0.000379882 10 1 0.000008422 0.000085960 -0.000004063 11 1 0.000233331 -0.000200205 -0.000188970 12 1 0.000024464 0.000080839 -0.000018524 13 1 -0.000255680 -0.000044364 0.000250788 14 1 0.000006536 0.000077728 -0.000037311 15 1 -0.000009506 0.000082850 -0.000022850 16 1 0.000232795 -0.000200298 -0.000189532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138170 RMS 0.000369016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000676549 RMS 0.000201460 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00584 0.01401 0.01687 0.01815 0.01978 Eigenvalues --- 0.04012 0.04087 0.05265 0.05352 0.05633 Eigenvalues --- 0.06266 0.06412 0.06593 0.06738 0.06764 Eigenvalues --- 0.07865 0.07896 0.08188 0.08277 0.08667 Eigenvalues --- 0.09811 0.10055 0.14972 0.14994 0.15900 Eigenvalues --- 0.16483 0.19223 0.26731 0.34424 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.37281 0.38575 0.40369 0.40596 Eigenvalues --- 0.42222 0.459241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01093 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00888 0.01093 -0.00940 A10 A11 A12 A13 A14 1 -0.01014 0.01357 0.00119 0.00888 -0.01357 A15 A16 A17 A18 A19 1 0.01014 0.00940 -0.01093 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00940 0.01093 0.00119 A25 A26 A27 A28 A29 1 0.00888 0.01014 -0.01357 -0.00888 0.01357 A30 D1 D2 D3 D4 1 -0.01014 -0.08359 -0.08271 -0.08954 -0.08866 D5 D6 D7 D8 D9 1 -0.09727 -0.08359 -0.08954 -0.09639 -0.08271 D10 D11 D12 D13 D14 1 -0.08866 0.20351 0.21085 0.20781 0.20781 D15 D16 D17 D18 D19 1 0.21515 0.21210 0.21085 0.21820 0.21515 D20 D21 D22 D23 D24 1 -0.09727 -0.09639 -0.08954 -0.08866 -0.08359 D25 D26 D27 D28 D29 1 -0.08271 -0.08954 -0.08359 -0.08866 -0.08271 D30 D31 D32 D33 D34 1 -0.09727 -0.09639 0.20351 0.21085 0.20781 D35 D36 D37 D38 D39 1 0.20781 0.21515 0.21210 0.21085 0.21820 D40 D41 D42 1 0.21515 -0.09727 -0.09639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00303 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 0.00034 0.01687 4 R4 -0.05319 -0.00303 -0.00016 0.01815 5 R5 0.00000 0.00000 0.00000 0.01978 6 R6 0.58276 0.00000 0.00000 0.04012 7 R7 -0.00412 0.00000 0.00000 0.04087 8 R8 -0.00302 0.00000 0.00000 0.05265 9 R9 -0.05319 0.00303 0.00000 0.05352 10 R10 -0.00302 0.00000 0.00004 0.05633 11 R11 -0.00412 0.00000 0.00000 0.06266 12 R12 0.05319 -0.00303 0.00000 0.06412 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00302 0.00000 0.00000 0.06738 15 R15 0.00412 0.00000 -0.00009 0.06764 16 R16 -0.58276 0.00000 0.00000 0.07865 17 A1 -0.04406 -0.01093 -0.00010 0.07896 18 A2 -0.01453 0.00940 0.00000 0.08188 19 A3 -0.02088 -0.00119 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00687 0.00438 0.00000 0.09811 22 A6 0.00687 -0.00438 -0.00002 0.10055 23 A7 -0.10987 -0.00888 0.00000 0.14972 24 A8 0.04406 0.01093 0.00000 0.14994 25 A9 0.01453 -0.00940 0.00000 0.15900 26 A10 -0.04288 -0.01014 0.00036 0.16483 27 A11 -0.00059 0.01357 0.00000 0.19223 28 A12 0.02088 0.00119 0.00138 0.26731 29 A13 -0.10987 0.00888 0.00001 0.34424 30 A14 -0.00059 -0.01357 0.00000 0.34436 31 A15 -0.04288 0.01014 0.00000 0.34436 32 A16 0.01453 0.00940 0.00000 0.34436 33 A17 0.04406 -0.01093 0.00000 0.34440 34 A18 0.02088 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00687 0.00438 0.00000 0.34598 37 A21 -0.00687 -0.00438 -0.00104 0.37281 38 A22 -0.01453 -0.00940 0.00000 0.38575 39 A23 -0.04406 0.01093 -0.00002 0.40369 40 A24 -0.02088 0.00119 0.00000 0.40596 41 A25 0.10987 0.00888 0.00000 0.42222 42 A26 0.04288 0.01014 -0.00054 0.45924 43 A27 0.00059 -0.01357 0.000001000.00000 44 A28 0.10987 -0.00888 0.000001000.00000 45 A29 0.00059 0.01357 0.000001000.00000 46 A30 0.04288 -0.01014 0.000001000.00000 47 D1 0.16532 -0.08359 0.000001000.00000 48 D2 0.16395 -0.08271 0.000001000.00000 49 D3 -0.00573 -0.08954 0.000001000.00000 50 D4 -0.00711 -0.08866 0.000001000.00000 51 D5 0.05578 -0.09727 0.000001000.00000 52 D6 0.16532 -0.08359 0.000001000.00000 53 D7 -0.00573 -0.08954 0.000001000.00000 54 D8 0.05440 -0.09639 0.000001000.00000 55 D9 0.16395 -0.08271 0.000001000.00000 56 D10 -0.00711 -0.08866 0.000001000.00000 57 D11 0.00000 0.20351 0.000001000.00000 58 D12 -0.00349 0.21085 0.000001000.00000 59 D13 0.01263 0.20781 0.000001000.00000 60 D14 -0.01263 0.20781 0.000001000.00000 61 D15 -0.01612 0.21515 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00349 0.21085 0.000001000.00000 64 D18 0.00000 0.21820 0.000001000.00000 65 D19 0.01612 0.21515 0.000001000.00000 66 D20 -0.05578 -0.09727 0.000001000.00000 67 D21 -0.05440 -0.09639 0.000001000.00000 68 D22 0.00573 -0.08954 0.000001000.00000 69 D23 0.00711 -0.08866 0.000001000.00000 70 D24 -0.16532 -0.08359 0.000001000.00000 71 D25 -0.16395 -0.08271 0.000001000.00000 72 D26 0.00573 -0.08954 0.000001000.00000 73 D27 -0.16532 -0.08359 0.000001000.00000 74 D28 0.00711 -0.08866 0.000001000.00000 75 D29 -0.16395 -0.08271 0.000001000.00000 76 D30 0.05578 -0.09727 0.000001000.00000 77 D31 0.05440 -0.09639 0.000001000.00000 78 D32 0.00000 0.20351 0.000001000.00000 79 D33 -0.00349 0.21085 0.000001000.00000 80 D34 0.01263 0.20781 0.000001000.00000 81 D35 -0.01263 0.20781 0.000001000.00000 82 D36 -0.01612 0.21515 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00349 0.21085 0.000001000.00000 85 D39 0.00000 0.21820 0.000001000.00000 86 D40 0.01612 0.21515 0.000001000.00000 87 D41 -0.05578 -0.09727 0.000001000.00000 88 D42 -0.05440 -0.09639 0.000001000.00000 RFO step: Lambda0=5.839737871D-03 Lambda=-1.99108563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204421 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 -0.00009 0.00000 0.00007 -0.00013 2.61063 R2 2.02941 0.00000 0.00000 -0.00008 -0.00008 2.02933 R3 2.03015 -0.00008 0.00000 -0.00037 0.00124 2.03138 R4 2.61076 -0.00009 0.00000 0.00004 -0.00013 2.61063 R5 2.03450 -0.00031 0.00000 -0.00039 -0.00039 2.03411 R6 4.03903 0.00053 0.00000 0.00397 0.00418 4.04322 R7 2.02941 0.00000 0.00000 -0.00008 -0.00008 2.02933 R8 2.03015 -0.00008 0.00000 -0.00037 0.00124 2.03138 R9 2.61076 -0.00009 0.00000 0.00007 -0.00013 2.61063 R10 2.03015 -0.00008 0.00000 -0.00037 0.00124 2.03138 R11 2.02941 0.00000 0.00000 -0.00008 -0.00008 2.02933 R12 2.61076 -0.00009 0.00000 0.00004 -0.00013 2.61063 R13 2.03450 -0.00031 0.00000 -0.00039 -0.00039 2.03411 R14 2.03015 -0.00008 0.00000 -0.00037 0.00124 2.03138 R15 2.02941 0.00000 0.00000 -0.00008 -0.00008 2.02933 R16 4.03903 0.00053 0.00000 0.00397 0.00418 4.04322 A1 2.08869 -0.00005 0.00000 0.00030 0.00026 2.08895 A2 2.07446 0.00000 0.00000 0.00002 -0.00095 2.07351 A3 2.00274 -0.00004 0.00000 -0.00004 0.00138 2.00411 A4 2.12007 0.00068 0.00000 0.00225 0.00285 2.12292 A5 2.05277 -0.00037 0.00000 -0.00181 -0.00215 2.05062 A6 2.05277 -0.00037 0.00000 -0.00185 -0.00215 2.05062 A7 1.80373 -0.00004 0.00000 -0.00081 -0.00079 1.80293 A8 2.08869 -0.00005 0.00000 0.00040 0.00026 2.08895 A9 2.07446 0.00000 0.00000 -0.00007 -0.00095 2.07351 A10 1.75975 0.00031 0.00000 0.00108 0.00088 1.76062 A11 1.59682 -0.00009 0.00000 -0.00091 -0.00143 1.59539 A12 2.00274 -0.00004 0.00000 -0.00003 0.00138 2.00411 A13 1.80373 -0.00004 0.00000 -0.00073 -0.00079 1.80293 A14 1.59682 -0.00009 0.00000 -0.00103 -0.00143 1.59539 A15 1.75975 0.00031 0.00000 0.00117 0.00088 1.76062 A16 2.07446 0.00000 0.00000 0.00002 -0.00095 2.07351 A17 2.08869 -0.00005 0.00000 0.00030 0.00026 2.08895 A18 2.00274 -0.00004 0.00000 -0.00004 0.00138 2.00411 A19 2.12007 0.00068 0.00000 0.00225 0.00285 2.12292 A20 2.05277 -0.00037 0.00000 -0.00181 -0.00215 2.05062 A21 2.05277 -0.00037 0.00000 -0.00185 -0.00215 2.05062 A22 2.07446 0.00000 0.00000 -0.00007 -0.00095 2.07351 A23 2.08869 -0.00005 0.00000 0.00040 0.00026 2.08895 A24 2.00274 -0.00004 0.00000 -0.00003 0.00138 2.00411 A25 1.80373 -0.00004 0.00000 -0.00073 -0.00079 1.80293 A26 1.75975 0.00031 0.00000 0.00117 0.00088 1.76062 A27 1.59682 -0.00009 0.00000 -0.00103 -0.00143 1.59539 A28 1.80373 -0.00004 0.00000 -0.00081 -0.00079 1.80293 A29 1.59682 -0.00009 0.00000 -0.00091 -0.00143 1.59539 A30 1.75975 0.00031 0.00000 0.00108 0.00088 1.76062 D1 3.06986 0.00004 0.00000 0.00101 0.00074 3.07060 D2 0.29486 0.00030 0.00000 0.00571 0.00564 0.30050 D3 -0.59913 -0.00016 0.00000 0.00157 0.00257 -0.59656 D4 2.90905 0.00010 0.00000 0.00627 0.00747 2.91652 D5 -1.13364 0.00029 0.00000 -0.00081 -0.00008 -1.13372 D6 -3.06986 -0.00004 0.00000 -0.00177 -0.00074 -3.07060 D7 0.59913 0.00016 0.00000 -0.00239 -0.00257 0.59656 D8 1.64136 0.00004 0.00000 -0.00550 -0.00498 1.63638 D9 -0.29486 -0.00030 0.00000 -0.00646 -0.00564 -0.30050 D10 -2.90905 -0.00010 0.00000 -0.00708 -0.00747 -2.91652 D11 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D12 2.09714 -0.00004 0.00000 0.00053 -0.00153 2.09561 D13 -2.16926 -0.00006 0.00000 0.00040 -0.00034 -2.16960 D14 2.16926 0.00006 0.00000 0.00151 0.00034 2.16960 D15 -2.01678 0.00002 0.00000 0.00111 -0.00119 -2.01797 D16 0.00000 0.00000 0.00000 0.00097 0.00000 0.00000 D17 -2.09714 0.00004 0.00000 0.00140 0.00153 -2.09561 D18 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 D19 2.01678 -0.00002 0.00000 0.00087 0.00119 2.01797 D20 1.13364 -0.00029 0.00000 -0.00008 0.00008 1.13372 D21 -1.64136 -0.00004 0.00000 0.00461 0.00498 -1.63638 D22 -0.59913 -0.00016 0.00000 0.00157 0.00257 -0.59656 D23 2.90905 0.00010 0.00000 0.00627 0.00747 2.91652 D24 3.06986 0.00004 0.00000 0.00101 0.00074 3.07060 D25 0.29486 0.00030 0.00000 0.00571 0.00564 0.30050 D26 0.59913 0.00016 0.00000 -0.00239 -0.00257 0.59656 D27 -3.06986 -0.00004 0.00000 -0.00177 -0.00074 -3.07060 D28 -2.90905 -0.00010 0.00000 -0.00708 -0.00747 -2.91652 D29 -0.29486 -0.00030 0.00000 -0.00646 -0.00564 -0.30050 D30 1.13364 -0.00029 0.00000 -0.00008 0.00008 1.13372 D31 -1.64136 -0.00004 0.00000 0.00461 0.00498 -1.63638 D32 0.00000 0.00000 0.00000 0.00093 0.00000 0.00000 D33 -2.09714 0.00004 0.00000 0.00140 0.00153 -2.09561 D34 2.16926 0.00006 0.00000 0.00151 0.00034 2.16960 D35 -2.16926 -0.00006 0.00000 0.00040 -0.00034 -2.16960 D36 2.01678 -0.00002 0.00000 0.00087 0.00119 2.01797 D37 0.00000 0.00000 0.00000 0.00097 0.00000 0.00000 D38 2.09714 -0.00004 0.00000 0.00053 -0.00153 2.09561 D39 0.00000 0.00000 0.00000 0.00100 0.00000 0.00000 D40 -2.01678 0.00002 0.00000 0.00111 -0.00119 -2.01797 D41 -1.13364 0.00029 0.00000 -0.00081 -0.00008 -1.13372 D42 1.64136 0.00004 0.00000 -0.00550 -0.00498 1.63638 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.007402 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-6.675687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000272 0.705196 2.516547 2 6 0 -0.003786 1.208642 1.712238 3 6 0 -0.653268 0.418317 0.783763 4 6 0 0.893073 -0.075314 -0.610134 5 6 0 2.001957 0.568358 -0.095773 6 6 0 2.546613 0.211564 1.122649 7 1 0 1.528946 1.362241 3.181381 8 1 0 -0.036695 2.274716 1.567143 9 1 0 2.222316 1.553582 -0.469168 10 1 0 2.520599 -0.821404 1.419032 11 1 0 3.368178 0.775112 1.523466 12 1 0 0.936053 -0.315576 2.847369 13 1 0 -1.383249 0.856994 0.129622 14 1 0 -0.816497 -0.619633 1.010830 15 1 0 0.768049 -1.125460 -0.417507 16 1 0 0.455983 0.269864 -1.528293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381486 0.000000 3 C 2.412267 1.381486 0.000000 4 C 3.224411 2.801127 2.139577 0.000000 5 C 2.801127 2.775225 2.801127 1.381486 0.000000 6 C 2.139577 2.801127 3.224411 2.412267 1.381486 7 H 1.073876 2.128672 3.376629 4.104448 3.404957 8 H 2.107146 1.076405 2.107146 3.335813 3.135769 9 H 3.335813 3.135769 3.335813 2.107146 1.076405 10 H 2.417941 3.252626 3.466107 2.706105 2.120156 11 H 2.568672 3.404957 4.104448 3.376629 2.128672 12 H 1.074962 2.120156 2.706105 3.466107 3.252626 13 H 3.376629 2.128672 1.073876 2.568672 3.404957 14 H 2.706105 2.120156 1.074962 2.417941 3.252626 15 H 3.466107 3.252626 2.417941 1.074962 2.120156 16 H 4.104448 3.404957 2.568672 1.073876 2.128672 6 7 8 9 10 6 C 0.000000 7 H 2.568672 0.000000 8 H 3.335813 2.426851 0.000000 9 H 2.107146 3.720737 3.125656 0.000000 10 H 1.074962 2.976164 4.018413 3.048742 0.000000 11 H 1.073876 2.544833 3.720737 2.426851 1.810569 12 H 2.417941 1.810569 3.048742 4.018413 2.192440 13 H 4.104448 4.248457 2.426851 3.720737 4.440678 14 H 3.466107 3.760349 3.048742 4.018413 3.368019 15 H 2.706105 4.440678 4.018413 3.048742 2.556708 16 H 3.376629 4.952329 3.720737 2.426851 3.760349 11 12 13 14 15 11 H 0.000000 12 H 2.976164 0.000000 13 H 4.952329 3.760349 0.000000 14 H 4.440678 2.556708 1.810569 0.000000 15 H 3.760349 3.368019 2.976164 2.192440 0.000000 16 H 4.248457 4.440678 2.544833 2.976164 1.810569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206134 1.069789 0.178819 2 6 0 0.000000 1.387612 -0.415096 3 6 0 -1.206134 1.069789 0.178819 4 6 0 -1.206134 -1.069789 0.178819 5 6 0 0.000000 -1.387612 -0.415096 6 6 0 1.206134 -1.069789 0.178819 7 1 0 2.124228 1.272417 -0.340078 8 1 0 0.000000 1.562828 -1.477145 9 1 0 0.000000 -1.562828 -1.477145 10 1 0 1.278354 -1.096220 1.251026 11 1 0 2.124228 -1.272417 -0.340078 12 1 0 1.278354 1.096220 1.251026 13 1 0 -2.124228 1.272417 -0.340078 14 1 0 -1.278354 1.096220 1.251026 15 1 0 -1.278354 -1.096220 1.251026 16 1 0 -2.124228 -1.272417 -0.340078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347870 3.7637021 2.3833460 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 228.8876291495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602792645 A.U. after 8 cycles Convg = 0.5322D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075564 -0.000318217 -0.000319206 2 6 -0.000453368 -0.000187426 0.000463665 3 6 0.000361676 -0.000242359 0.000138988 4 6 0.000033899 -0.000137724 0.000434451 5 6 0.000394384 -0.000458050 -0.000300513 6 6 -0.000403340 -0.000213583 -0.000023743 7 1 -0.000183210 -0.000096916 0.000196544 8 1 0.000040320 -0.000057301 -0.000028990 9 1 -0.000048210 -0.000029039 0.000050813 10 1 0.000254071 0.000556218 -0.000096970 11 1 0.000160950 -0.000206780 -0.000113688 12 1 0.000082824 0.000610884 0.000057395 13 1 -0.000188791 -0.000097884 0.000190696 14 1 -0.000151129 0.000570295 -0.000187769 15 1 0.000020119 0.000515629 -0.000342135 16 1 0.000155369 -0.000207748 -0.000119536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610884 RMS 0.000274543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567374 RMS 0.000168341 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00584 0.01403 0.01613 0.01982 0.02339 Eigenvalues --- 0.04013 0.04076 0.05263 0.05359 0.05682 Eigenvalues --- 0.06273 0.06413 0.06590 0.06734 0.06737 Eigenvalues --- 0.07716 0.07862 0.08183 0.08276 0.08673 Eigenvalues --- 0.09804 0.10061 0.14910 0.14955 0.14977 Eigenvalues --- 0.15886 0.19237 0.22753 0.34430 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.36017 0.38578 0.40554 0.40606 Eigenvalues --- 0.42227 0.452531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01093 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00442 -0.00442 -0.00885 0.01093 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01358 0.00119 0.00885 -0.01358 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01093 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00442 -0.00442 -0.00942 0.01093 0.00119 A25 A26 A27 A28 A29 1 0.00885 0.01015 -0.01358 -0.00885 0.01358 A30 D1 D2 D3 D4 1 -0.01015 -0.08360 -0.08270 -0.08951 -0.08861 D5 D6 D7 D8 D9 1 -0.09728 -0.08360 -0.08951 -0.09638 -0.08270 D10 D11 D12 D13 D14 1 -0.08861 0.20349 0.21086 0.20780 0.20780 D15 D16 D17 D18 D19 1 0.21517 0.21210 0.21086 0.21823 0.21517 D20 D21 D22 D23 D24 1 -0.09728 -0.09638 -0.08951 -0.08861 -0.08360 D25 D26 D27 D28 D29 1 -0.08270 -0.08951 -0.08360 -0.08861 -0.08270 D30 D31 D32 D33 D34 1 -0.09728 -0.09638 0.20349 0.21086 0.20780 D35 D36 D37 D38 D39 1 0.20780 0.21517 0.21210 0.21086 0.21823 D40 D41 D42 1 0.21517 -0.09728 -0.09638 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00302 0.00000 0.00584 2 R2 0.00412 0.00000 0.00000 0.01403 3 R3 0.00302 0.00000 0.00006 0.01613 4 R4 -0.05318 -0.00302 0.00000 0.01982 5 R5 0.00000 0.00000 0.00008 0.02339 6 R6 0.58285 0.00000 0.00000 0.04013 7 R7 -0.00412 0.00000 0.00000 0.04076 8 R8 -0.00302 0.00000 0.00000 0.05263 9 R9 -0.05318 0.00302 0.00000 0.05359 10 R10 -0.00302 0.00000 0.00022 0.05682 11 R11 -0.00412 0.00000 0.00000 0.06273 12 R12 0.05318 -0.00302 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06590 14 R14 0.00302 0.00000 0.00019 0.06734 15 R15 0.00412 0.00000 0.00000 0.06737 16 R16 -0.58285 0.00000 -0.00026 0.07716 17 A1 -0.04406 -0.01093 0.00000 0.07862 18 A2 -0.01437 0.00942 0.00000 0.08183 19 A3 -0.02083 -0.00119 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08673 21 A5 -0.00680 0.00442 0.00000 0.09804 22 A6 0.00680 -0.00442 0.00005 0.10061 23 A7 -0.10989 -0.00885 0.00081 0.14910 24 A8 0.04406 0.01093 0.00000 0.14955 25 A9 0.01437 -0.00942 0.00000 0.14977 26 A10 -0.04295 -0.01015 0.00000 0.15886 27 A11 -0.00058 0.01358 0.00000 0.19237 28 A12 0.02083 0.00119 0.00044 0.22753 29 A13 -0.10989 0.00885 0.00012 0.34430 30 A14 -0.00058 -0.01358 0.00000 0.34436 31 A15 -0.04295 0.01015 0.00000 0.34436 32 A16 0.01437 0.00942 0.00000 0.34436 33 A17 0.04406 -0.01093 0.00000 0.34440 34 A18 0.02083 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00680 0.00442 0.00000 0.34598 37 A21 -0.00680 -0.00442 -0.00046 0.36017 38 A22 -0.01437 -0.00942 0.00000 0.38578 39 A23 -0.04406 0.01093 -0.00110 0.40554 40 A24 -0.02083 0.00119 0.00000 0.40606 41 A25 0.10989 0.00885 0.00000 0.42227 42 A26 0.04295 0.01015 -0.00022 0.45253 43 A27 0.00058 -0.01358 0.000001000.00000 44 A28 0.10989 -0.00885 0.000001000.00000 45 A29 0.00058 0.01358 0.000001000.00000 46 A30 0.04295 -0.01015 0.000001000.00000 47 D1 0.16530 -0.08360 0.000001000.00000 48 D2 0.16392 -0.08270 0.000001000.00000 49 D3 -0.00575 -0.08951 0.000001000.00000 50 D4 -0.00713 -0.08861 0.000001000.00000 51 D5 0.05560 -0.09728 0.000001000.00000 52 D6 0.16530 -0.08360 0.000001000.00000 53 D7 -0.00575 -0.08951 0.000001000.00000 54 D8 0.05423 -0.09638 0.000001000.00000 55 D9 0.16392 -0.08270 0.000001000.00000 56 D10 -0.00713 -0.08861 0.000001000.00000 57 D11 0.00000 0.20349 0.000001000.00000 58 D12 -0.00338 0.21086 0.000001000.00000 59 D13 0.01272 0.20780 0.000001000.00000 60 D14 -0.01272 0.20780 0.000001000.00000 61 D15 -0.01610 0.21517 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00338 0.21086 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01610 0.21517 0.000001000.00000 66 D20 -0.05560 -0.09728 0.000001000.00000 67 D21 -0.05423 -0.09638 0.000001000.00000 68 D22 0.00575 -0.08951 0.000001000.00000 69 D23 0.00713 -0.08861 0.000001000.00000 70 D24 -0.16530 -0.08360 0.000001000.00000 71 D25 -0.16392 -0.08270 0.000001000.00000 72 D26 0.00575 -0.08951 0.000001000.00000 73 D27 -0.16530 -0.08360 0.000001000.00000 74 D28 0.00713 -0.08861 0.000001000.00000 75 D29 -0.16392 -0.08270 0.000001000.00000 76 D30 0.05560 -0.09728 0.000001000.00000 77 D31 0.05423 -0.09638 0.000001000.00000 78 D32 0.00000 0.20349 0.000001000.00000 79 D33 -0.00338 0.21086 0.000001000.00000 80 D34 0.01272 0.20780 0.000001000.00000 81 D35 -0.01272 0.20780 0.000001000.00000 82 D36 -0.01610 0.21517 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00338 0.21086 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01610 0.21517 0.000001000.00000 87 D41 -0.05560 -0.09728 0.000001000.00000 88 D42 -0.05423 -0.09638 0.000001000.00000 RFO step: Lambda0=5.839123145D-03 Lambda=-1.17635353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123794 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61063 -0.00015 0.00000 -0.00019 -0.00025 2.61038 R2 2.02933 -0.00003 0.00000 0.00002 0.00002 2.02935 R3 2.03138 -0.00057 0.00000 -0.00134 -0.00089 2.03049 R4 2.61063 -0.00015 0.00000 -0.00020 -0.00025 2.61038 R5 2.03411 -0.00005 0.00000 0.00012 0.00012 2.03423 R6 4.04322 0.00039 0.00000 0.00293 0.00299 4.04621 R7 2.02933 -0.00003 0.00000 0.00002 0.00002 2.02935 R8 2.03138 -0.00057 0.00000 -0.00134 -0.00089 2.03049 R9 2.61063 -0.00015 0.00000 -0.00019 -0.00025 2.61038 R10 2.03138 -0.00057 0.00000 -0.00134 -0.00089 2.03049 R11 2.02933 -0.00003 0.00000 0.00002 0.00002 2.02935 R12 2.61063 -0.00015 0.00000 -0.00020 -0.00025 2.61038 R13 2.03411 -0.00005 0.00000 0.00012 0.00012 2.03423 R14 2.03138 -0.00057 0.00000 -0.00134 -0.00089 2.03049 R15 2.02933 -0.00003 0.00000 0.00002 0.00002 2.02935 R16 4.04322 0.00039 0.00000 0.00293 0.00299 4.04621 A1 2.08895 -0.00007 0.00000 -0.00019 -0.00021 2.08874 A2 2.07351 0.00007 0.00000 0.00104 0.00077 2.07428 A3 2.00411 -0.00011 0.00000 -0.00161 -0.00121 2.00290 A4 2.12292 0.00010 0.00000 0.00004 0.00021 2.12313 A5 2.05062 -0.00006 0.00000 -0.00023 -0.00033 2.05029 A6 2.05062 -0.00006 0.00000 -0.00025 -0.00033 2.05029 A7 1.80293 0.00006 0.00000 0.00033 0.00033 1.80327 A8 2.08895 -0.00007 0.00000 -0.00017 -0.00021 2.08874 A9 2.07351 0.00007 0.00000 0.00101 0.00077 2.07428 A10 1.76062 0.00019 0.00000 0.00143 0.00137 1.76199 A11 1.59539 -0.00003 0.00000 -0.00035 -0.00049 1.59489 A12 2.00411 -0.00011 0.00000 -0.00160 -0.00121 2.00290 A13 1.80293 0.00006 0.00000 0.00035 0.00033 1.80327 A14 1.59539 -0.00003 0.00000 -0.00038 -0.00049 1.59489 A15 1.76062 0.00019 0.00000 0.00145 0.00137 1.76199 A16 2.07351 0.00007 0.00000 0.00104 0.00077 2.07428 A17 2.08895 -0.00007 0.00000 -0.00019 -0.00021 2.08874 A18 2.00411 -0.00011 0.00000 -0.00161 -0.00121 2.00290 A19 2.12292 0.00010 0.00000 0.00004 0.00021 2.12313 A20 2.05062 -0.00006 0.00000 -0.00023 -0.00033 2.05029 A21 2.05062 -0.00006 0.00000 -0.00025 -0.00033 2.05029 A22 2.07351 0.00007 0.00000 0.00101 0.00077 2.07428 A23 2.08895 -0.00007 0.00000 -0.00017 -0.00021 2.08874 A24 2.00411 -0.00011 0.00000 -0.00160 -0.00121 2.00290 A25 1.80293 0.00006 0.00000 0.00035 0.00033 1.80327 A26 1.76062 0.00019 0.00000 0.00145 0.00137 1.76199 A27 1.59539 -0.00003 0.00000 -0.00038 -0.00049 1.59489 A28 1.80293 0.00006 0.00000 0.00033 0.00033 1.80327 A29 1.59539 -0.00003 0.00000 -0.00035 -0.00049 1.59489 A30 1.76062 0.00019 0.00000 0.00143 0.00137 1.76199 D1 3.07060 0.00007 0.00000 0.00111 0.00103 3.07164 D2 0.30050 0.00018 0.00000 0.00250 0.00248 0.30297 D3 -0.59656 -0.00019 0.00000 -0.00095 -0.00067 -0.59723 D4 2.91652 -0.00008 0.00000 0.00044 0.00078 2.91729 D5 -1.13372 0.00017 0.00000 0.00060 0.00080 -1.13292 D6 -3.07060 -0.00007 0.00000 -0.00132 -0.00103 -3.07164 D7 0.59656 0.00019 0.00000 0.00072 0.00067 0.59723 D8 1.63638 0.00006 0.00000 -0.00078 -0.00064 1.63574 D9 -0.30050 -0.00018 0.00000 -0.00271 -0.00248 -0.30297 D10 -2.91652 0.00008 0.00000 -0.00067 -0.00078 -2.91729 D11 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D12 2.09561 0.00007 0.00000 0.00129 0.00071 2.09632 D13 -2.16960 -0.00003 0.00000 -0.00027 -0.00048 -2.17008 D14 2.16960 0.00003 0.00000 0.00080 0.00048 2.17008 D15 -2.01797 0.00010 0.00000 0.00183 0.00119 -2.01678 D16 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D17 -2.09561 -0.00007 0.00000 -0.00075 -0.00071 -2.09632 D18 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 D19 2.01797 -0.00010 0.00000 -0.00128 -0.00119 2.01678 D20 1.13372 -0.00017 0.00000 -0.00085 -0.00080 1.13292 D21 -1.63638 -0.00006 0.00000 0.00053 0.00064 -1.63574 D22 -0.59656 -0.00019 0.00000 -0.00095 -0.00067 -0.59723 D23 2.91652 -0.00008 0.00000 0.00044 0.00078 2.91729 D24 3.07060 0.00007 0.00000 0.00111 0.00103 3.07164 D25 0.30050 0.00018 0.00000 0.00250 0.00248 0.30297 D26 0.59656 0.00019 0.00000 0.00072 0.00067 0.59723 D27 -3.07060 -0.00007 0.00000 -0.00132 -0.00103 -3.07164 D28 -2.91652 0.00008 0.00000 -0.00067 -0.00078 -2.91729 D29 -0.30050 -0.00018 0.00000 -0.00271 -0.00248 -0.30297 D30 1.13372 -0.00017 0.00000 -0.00085 -0.00080 1.13292 D31 -1.63638 -0.00006 0.00000 0.00053 0.00064 -1.63574 D32 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D33 -2.09561 -0.00007 0.00000 -0.00075 -0.00071 -2.09632 D34 2.16960 0.00003 0.00000 0.00080 0.00048 2.17008 D35 -2.16960 -0.00003 0.00000 -0.00027 -0.00048 -2.17008 D36 2.01797 -0.00010 0.00000 -0.00128 -0.00119 2.01678 D37 0.00000 0.00000 0.00000 0.00027 0.00000 0.00000 D38 2.09561 0.00007 0.00000 0.00129 0.00071 2.09632 D39 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 D40 -2.01797 0.00010 0.00000 0.00183 0.00119 -2.01678 D41 -1.13372 0.00017 0.00000 0.00060 0.00080 -1.13292 D42 1.63638 0.00006 0.00000 -0.00078 -0.00064 1.63574 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.003319 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-5.623980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999679 0.705471 2.517006 2 6 0 -0.004688 1.208597 1.713105 3 6 0 -0.653800 0.418602 0.784286 4 6 0 0.893684 -0.075394 -0.610643 5 6 0 2.002799 0.567756 -0.096477 6 6 0 2.547163 0.211474 1.122077 7 1 0 1.527190 1.362530 3.182766 8 1 0 -0.037231 2.274695 1.567658 9 1 0 2.222819 1.553230 -0.469589 10 1 0 2.521509 -0.820734 1.419424 11 1 0 3.369657 0.774368 1.521935 12 1 0 0.936604 -0.314792 2.848083 13 1 0 -1.384766 0.857324 0.131258 14 1 0 -0.817296 -0.619082 1.010129 15 1 0 0.767608 -1.125024 -0.418531 16 1 0 0.457702 0.269162 -1.529573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381356 0.000000 3 C 2.412179 1.381356 0.000000 4 C 3.225395 2.802768 2.141160 0.000000 5 C 2.802768 2.777637 2.802768 1.381356 0.000000 6 C 2.141160 2.802768 3.225395 2.412179 1.381356 7 H 1.073886 2.128438 3.376452 4.105960 3.407537 8 H 2.106872 1.076467 2.106872 3.336843 3.137628 9 H 3.336843 3.137628 3.336843 2.106872 1.076467 10 H 2.418667 3.253628 3.467267 2.706754 2.120122 11 H 2.571325 3.407537 4.105960 3.376452 2.128438 12 H 1.074489 2.120122 2.706754 3.467267 3.253628 13 H 3.376452 2.128438 1.073886 2.571325 3.407537 14 H 2.706754 2.120122 1.074489 2.418667 3.253628 15 H 3.467267 3.253628 2.418667 1.074489 2.120122 16 H 4.105960 3.407537 2.571325 1.073886 2.128438 6 7 8 9 10 6 C 0.000000 7 H 2.571325 0.000000 8 H 3.336843 2.426527 0.000000 9 H 2.106872 3.722897 3.127094 0.000000 10 H 1.074489 2.977362 4.018807 3.048490 0.000000 11 H 1.073886 2.549310 3.722897 2.426527 1.809479 12 H 2.418667 1.809479 3.048490 4.018807 2.192936 13 H 4.105960 4.248108 2.426527 3.722897 4.442322 14 H 3.467267 3.760818 3.048490 4.018807 3.369837 15 H 2.706754 4.442322 4.018807 3.048490 2.558678 16 H 3.376452 4.954332 3.722897 2.426527 3.760818 11 12 13 14 15 11 H 0.000000 12 H 2.977362 0.000000 13 H 4.954332 3.760818 0.000000 14 H 4.442322 2.558678 1.809479 0.000000 15 H 3.760818 3.369837 2.977362 2.192936 0.000000 16 H 4.248108 4.442322 2.549310 2.977362 1.809479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206089 1.070580 0.178711 2 6 0 0.000000 1.388818 -0.414768 3 6 0 -1.206089 1.070580 0.178711 4 6 0 -1.206089 -1.070580 0.178711 5 6 0 0.000000 -1.388818 -0.414768 6 6 0 1.206089 -1.070580 0.178711 7 1 0 2.124054 1.274655 -0.339870 8 1 0 0.000000 1.563547 -1.476959 9 1 0 0.000000 -1.563547 -1.476959 10 1 0 1.279339 -1.096468 1.250387 11 1 0 2.124054 -1.274655 -0.339870 12 1 0 1.279339 1.096468 1.250387 13 1 0 -2.124054 1.274655 -0.339870 14 1 0 -1.279339 1.096468 1.250387 15 1 0 -1.279339 -1.096468 1.250387 16 1 0 -2.124054 -1.274655 -0.339870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353739 3.7588073 2.3811741 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 228.8431657974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602799496 A.U. after 8 cycles Convg = 0.2201D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121281 -0.000082956 -0.000176692 2 6 -0.000152843 -0.000094365 0.000161476 3 6 0.000194836 -0.000070195 -0.000099613 4 6 -0.000125920 0.000032199 0.000189522 5 6 0.000127421 -0.000183832 -0.000091158 6 6 -0.000199474 0.000019437 0.000112442 7 1 -0.000081467 -0.000035851 0.000093408 8 1 -0.000039867 -0.000086421 0.000052352 9 1 0.000022260 -0.000106254 -0.000003651 10 1 0.000132460 0.000192997 -0.000060287 11 1 0.000079646 -0.000087282 -0.000051822 12 1 0.000001672 0.000234748 0.000057607 13 1 -0.000091050 -0.000037514 0.000083366 14 1 -0.000094903 0.000217992 -0.000043596 15 1 0.000035885 0.000176242 -0.000161490 16 1 0.000070063 -0.000088945 -0.000061864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234748 RMS 0.000116532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205248 RMS 0.000072595 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01403 0.01691 0.01983 0.02844 Eigenvalues --- 0.04011 0.04074 0.05143 0.05260 0.05358 Eigenvalues --- 0.06275 0.06415 0.06589 0.06738 0.06821 Eigenvalues --- 0.07580 0.07856 0.08182 0.08277 0.08677 Eigenvalues --- 0.09809 0.10099 0.10648 0.14948 0.14971 Eigenvalues --- 0.15889 0.19240 0.21153 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35395 0.38583 0.40609 0.40772 Eigenvalues --- 0.42226 0.447611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01090 0.00941 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00882 0.01090 -0.00941 A10 A11 A12 A13 A14 1 -0.01014 0.01358 0.00119 0.00882 -0.01358 A15 A16 A17 A18 A19 1 0.01014 0.00941 -0.01090 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00941 0.01090 0.00119 A25 A26 A27 A28 A29 1 0.00882 0.01014 -0.01358 -0.00882 0.01358 A30 D1 D2 D3 D4 1 -0.01014 -0.08358 -0.08268 -0.08945 -0.08854 D5 D6 D7 D8 D9 1 -0.09723 -0.08358 -0.08945 -0.09633 -0.08268 D10 D11 D12 D13 D14 1 -0.08854 0.20357 0.21091 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21517 0.21209 0.21091 0.21825 0.21517 D20 D21 D22 D23 D24 1 -0.09723 -0.09633 -0.08945 -0.08854 -0.08358 D25 D26 D27 D28 D29 1 -0.08268 -0.08945 -0.08358 -0.08854 -0.08268 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 0.20357 0.21091 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21517 0.21209 0.21091 0.21825 D40 D41 D42 1 0.21517 -0.09723 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01403 3 R3 0.00302 0.00000 -0.00008 0.01691 4 R4 -0.05318 -0.00301 0.00000 0.01983 5 R5 0.00000 0.00000 -0.00010 0.02844 6 R6 0.58286 0.00000 0.00000 0.04011 7 R7 -0.00412 0.00000 0.00000 0.04074 8 R8 -0.00302 0.00000 0.00024 0.05143 9 R9 -0.05318 0.00301 0.00000 0.05260 10 R10 -0.00302 0.00000 0.00000 0.05358 11 R11 -0.00412 0.00000 0.00000 0.06275 12 R12 0.05318 -0.00301 0.00000 0.06415 13 R13 0.00000 0.00000 0.00000 0.06589 14 R14 0.00302 0.00000 0.00000 0.06738 15 R15 0.00412 0.00000 0.00004 0.06821 16 R16 -0.58286 0.00000 0.00017 0.07580 17 A1 -0.04422 -0.01090 0.00000 0.07856 18 A2 -0.01439 0.00941 0.00000 0.08182 19 A3 -0.02085 -0.00119 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.00677 0.00444 0.00000 0.09809 22 A6 0.00677 -0.00444 -0.00002 0.10099 23 A7 -0.10991 -0.00882 0.00036 0.10648 24 A8 0.04422 0.01090 0.00000 0.14948 25 A9 0.01439 -0.00941 0.00000 0.14971 26 A10 -0.04296 -0.01014 0.00000 0.15889 27 A11 -0.00050 0.01358 0.00000 0.19240 28 A12 0.02085 0.00119 0.00022 0.21153 29 A13 -0.10991 0.00882 0.00005 0.34433 30 A14 -0.00050 -0.01358 0.00000 0.34436 31 A15 -0.04296 0.01014 0.00000 0.34436 32 A16 0.01439 0.00941 0.00000 0.34436 33 A17 0.04422 -0.01090 0.00000 0.34440 34 A18 0.02085 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00677 0.00444 0.00000 0.34598 37 A21 -0.00677 -0.00444 -0.00026 0.35395 38 A22 -0.01439 -0.00941 0.00000 0.38583 39 A23 -0.04422 0.01090 0.00000 0.40609 40 A24 -0.02085 0.00119 -0.00034 0.40772 41 A25 0.10991 0.00882 0.00000 0.42226 42 A26 0.04296 0.01014 0.00004 0.44761 43 A27 0.00050 -0.01358 0.000001000.00000 44 A28 0.10991 -0.00882 0.000001000.00000 45 A29 0.00050 0.01358 0.000001000.00000 46 A30 0.04296 -0.01014 0.000001000.00000 47 D1 0.16526 -0.08358 0.000001000.00000 48 D2 0.16388 -0.08268 0.000001000.00000 49 D3 -0.00579 -0.08945 0.000001000.00000 50 D4 -0.00717 -0.08854 0.000001000.00000 51 D5 0.05558 -0.09723 0.000001000.00000 52 D6 0.16526 -0.08358 0.000001000.00000 53 D7 -0.00579 -0.08945 0.000001000.00000 54 D8 0.05420 -0.09633 0.000001000.00000 55 D9 0.16388 -0.08268 0.000001000.00000 56 D10 -0.00717 -0.08854 0.000001000.00000 57 D11 0.00000 0.20357 0.000001000.00000 58 D12 -0.00331 0.21091 0.000001000.00000 59 D13 0.01283 0.20783 0.000001000.00000 60 D14 -0.01283 0.20783 0.000001000.00000 61 D15 -0.01615 0.21517 0.000001000.00000 62 D16 0.00000 0.21209 0.000001000.00000 63 D17 0.00331 0.21091 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01615 0.21517 0.000001000.00000 66 D20 -0.05558 -0.09723 0.000001000.00000 67 D21 -0.05420 -0.09633 0.000001000.00000 68 D22 0.00579 -0.08945 0.000001000.00000 69 D23 0.00717 -0.08854 0.000001000.00000 70 D24 -0.16526 -0.08358 0.000001000.00000 71 D25 -0.16388 -0.08268 0.000001000.00000 72 D26 0.00579 -0.08945 0.000001000.00000 73 D27 -0.16526 -0.08358 0.000001000.00000 74 D28 0.00717 -0.08854 0.000001000.00000 75 D29 -0.16388 -0.08268 0.000001000.00000 76 D30 0.05558 -0.09723 0.000001000.00000 77 D31 0.05420 -0.09633 0.000001000.00000 78 D32 0.00000 0.20357 0.000001000.00000 79 D33 -0.00331 0.21091 0.000001000.00000 80 D34 0.01283 0.20783 0.000001000.00000 81 D35 -0.01283 0.20783 0.000001000.00000 82 D36 -0.01615 0.21517 0.000001000.00000 83 D37 0.00000 0.21209 0.000001000.00000 84 D38 0.00331 0.21091 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01615 0.21517 0.000001000.00000 87 D41 -0.05558 -0.09723 0.000001000.00000 88 D42 -0.05420 -0.09633 0.000001000.00000 RFO step: Lambda0=5.834704225D-03 Lambda=-4.15216882D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097771 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61038 0.00000 0.00000 0.00017 0.00010 2.61049 R2 2.02935 0.00000 0.00000 0.00006 0.00006 2.02941 R3 2.03049 -0.00021 0.00000 -0.00054 -0.00001 2.03048 R4 2.61038 0.00000 0.00000 0.00016 0.00010 2.61049 R5 2.03423 -0.00009 0.00000 -0.00012 -0.00012 2.03410 R6 4.04621 0.00010 0.00000 -0.00091 -0.00084 4.04537 R7 2.02935 0.00000 0.00000 0.00006 0.00006 2.02941 R8 2.03049 -0.00021 0.00000 -0.00054 -0.00001 2.03048 R9 2.61038 0.00000 0.00000 0.00017 0.00010 2.61049 R10 2.03049 -0.00021 0.00000 -0.00054 -0.00001 2.03048 R11 2.02935 0.00000 0.00000 0.00006 0.00006 2.02941 R12 2.61038 0.00000 0.00000 0.00016 0.00010 2.61049 R13 2.03423 -0.00009 0.00000 -0.00012 -0.00012 2.03410 R14 2.03049 -0.00021 0.00000 -0.00054 -0.00001 2.03048 R15 2.02935 0.00000 0.00000 0.00006 0.00006 2.02941 R16 4.04621 0.00010 0.00000 -0.00091 -0.00084 4.04537 A1 2.08874 -0.00003 0.00000 -0.00027 -0.00029 2.08846 A2 2.07428 0.00002 0.00000 0.00030 -0.00001 2.07427 A3 2.00290 -0.00005 0.00000 -0.00118 -0.00072 2.00219 A4 2.12313 0.00014 0.00000 0.00049 0.00068 2.12382 A5 2.05029 -0.00007 0.00000 -0.00041 -0.00052 2.04977 A6 2.05029 -0.00007 0.00000 -0.00042 -0.00052 2.04977 A7 1.80327 0.00001 0.00000 0.00067 0.00068 1.80394 A8 2.08874 -0.00003 0.00000 -0.00024 -0.00029 2.08846 A9 2.07428 0.00002 0.00000 0.00027 -0.00001 2.07427 A10 1.76199 0.00011 0.00000 0.00140 0.00133 1.76332 A11 1.59489 0.00000 0.00000 0.00010 -0.00007 1.59482 A12 2.00290 -0.00005 0.00000 -0.00117 -0.00072 2.00219 A13 1.80327 0.00001 0.00000 0.00070 0.00068 1.80394 A14 1.59489 0.00000 0.00000 0.00006 -0.00007 1.59482 A15 1.76199 0.00011 0.00000 0.00143 0.00133 1.76332 A16 2.07428 0.00002 0.00000 0.00030 -0.00001 2.07427 A17 2.08874 -0.00003 0.00000 -0.00027 -0.00029 2.08846 A18 2.00290 -0.00005 0.00000 -0.00118 -0.00072 2.00219 A19 2.12313 0.00014 0.00000 0.00049 0.00068 2.12382 A20 2.05029 -0.00007 0.00000 -0.00041 -0.00052 2.04977 A21 2.05029 -0.00007 0.00000 -0.00042 -0.00052 2.04977 A22 2.07428 0.00002 0.00000 0.00027 -0.00001 2.07427 A23 2.08874 -0.00003 0.00000 -0.00024 -0.00029 2.08846 A24 2.00290 -0.00005 0.00000 -0.00117 -0.00072 2.00219 A25 1.80327 0.00001 0.00000 0.00070 0.00068 1.80394 A26 1.76199 0.00011 0.00000 0.00143 0.00133 1.76332 A27 1.59489 0.00000 0.00000 0.00006 -0.00007 1.59482 A28 1.80327 0.00001 0.00000 0.00067 0.00068 1.80394 A29 1.59489 0.00000 0.00000 0.00010 -0.00007 1.59482 A30 1.76199 0.00011 0.00000 0.00140 0.00133 1.76332 D1 3.07164 0.00004 0.00000 0.00029 0.00020 3.07184 D2 0.30297 0.00007 0.00000 0.00142 0.00140 0.30438 D3 -0.59723 -0.00010 0.00000 -0.00244 -0.00211 -0.59934 D4 2.91729 -0.00007 0.00000 -0.00130 -0.00091 2.91638 D5 -1.13292 0.00009 0.00000 0.00156 0.00179 -1.13112 D6 -3.07164 -0.00004 0.00000 -0.00054 -0.00020 -3.07184 D7 0.59723 0.00010 0.00000 0.00217 0.00211 0.59934 D8 1.63574 0.00006 0.00000 0.00043 0.00059 1.63634 D9 -0.30297 -0.00007 0.00000 -0.00167 -0.00140 -0.30438 D10 -2.91729 0.00007 0.00000 0.00104 0.00091 -2.91638 D11 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D12 2.09632 0.00002 0.00000 0.00075 0.00008 2.09640 D13 -2.17008 -0.00002 0.00000 -0.00027 -0.00051 -2.17059 D14 2.17008 0.00002 0.00000 0.00089 0.00051 2.17059 D15 -2.01678 0.00004 0.00000 0.00134 0.00059 -2.01619 D16 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D17 -2.09632 -0.00002 0.00000 -0.00012 -0.00008 -2.09640 D18 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D19 2.01678 -0.00004 0.00000 -0.00070 -0.00059 2.01619 D20 1.13292 -0.00009 0.00000 -0.00185 -0.00179 1.13112 D21 -1.63574 -0.00006 0.00000 -0.00071 -0.00059 -1.63634 D22 -0.59723 -0.00010 0.00000 -0.00244 -0.00211 -0.59934 D23 2.91729 -0.00007 0.00000 -0.00130 -0.00091 2.91638 D24 3.07164 0.00004 0.00000 0.00029 0.00020 3.07184 D25 0.30297 0.00007 0.00000 0.00142 0.00140 0.30438 D26 0.59723 0.00010 0.00000 0.00217 0.00211 0.59934 D27 -3.07164 -0.00004 0.00000 -0.00054 -0.00020 -3.07184 D28 -2.91729 0.00007 0.00000 0.00104 0.00091 -2.91638 D29 -0.30297 -0.00007 0.00000 -0.00167 -0.00140 -0.30438 D30 1.13292 -0.00009 0.00000 -0.00185 -0.00179 1.13112 D31 -1.63574 -0.00006 0.00000 -0.00071 -0.00059 -1.63634 D32 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D33 -2.09632 -0.00002 0.00000 -0.00012 -0.00008 -2.09640 D34 2.17008 0.00002 0.00000 0.00089 0.00051 2.17059 D35 -2.17008 -0.00002 0.00000 -0.00027 -0.00051 -2.17059 D36 2.01678 -0.00004 0.00000 -0.00070 -0.00059 2.01619 D37 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D38 2.09632 0.00002 0.00000 0.00075 0.00008 2.09640 D39 0.00000 0.00000 0.00000 0.00032 0.00000 0.00000 D40 -2.01678 0.00004 0.00000 0.00134 0.00059 -2.01619 D41 -1.13292 0.00009 0.00000 0.00156 0.00179 -1.13112 D42 1.63574 0.00006 0.00000 0.00043 0.00059 1.63634 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-1.730700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000056 0.705742 2.516988 2 6 0 -0.005251 1.208144 1.713718 3 6 0 -0.653804 0.418807 0.783868 4 6 0 0.893359 -0.075086 -0.610771 5 6 0 2.003250 0.566980 -0.096779 6 6 0 2.547219 0.211848 1.122349 7 1 0 1.526339 1.363152 3.183422 8 1 0 -0.038361 2.274234 1.568812 9 1 0 2.223802 1.552095 -0.470340 10 1 0 2.522099 -0.820180 1.420337 11 1 0 3.370521 0.774443 1.521045 12 1 0 0.937623 -0.314375 2.848611 13 1 0 -1.385564 0.857956 0.131969 14 1 0 -0.817822 -0.618934 1.009038 15 1 0 0.766654 -1.124739 -0.419236 16 1 0 0.458618 0.269246 -1.530408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381410 0.000000 3 C 2.412735 1.381410 0.000000 4 C 3.225516 2.803110 2.140715 0.000000 5 C 2.803110 2.779040 2.803110 1.381410 0.000000 6 C 2.140715 2.803110 3.225516 2.412735 1.381410 7 H 1.073916 2.128339 3.376784 4.106713 3.408967 8 H 2.106541 1.076402 2.106541 3.337363 3.139599 9 H 3.337363 3.139599 3.337363 2.106541 1.076402 10 H 2.418201 3.253870 3.467931 2.708018 2.120156 11 H 2.572105 3.408967 4.106713 3.376784 2.128339 12 H 1.074481 2.120156 2.708018 3.467931 3.253870 13 H 3.376784 2.128339 1.073916 2.572105 3.408967 14 H 2.708018 2.120156 1.074481 2.418201 3.253870 15 H 3.467931 3.253870 2.418201 1.074481 2.120156 16 H 4.106713 3.408967 2.572105 1.073916 2.128339 6 7 8 9 10 6 C 0.000000 7 H 2.572105 0.000000 8 H 3.337363 2.425968 0.000000 9 H 2.106541 3.724531 3.130017 0.000000 10 H 1.074481 2.977742 4.019129 3.048168 0.000000 11 H 1.073916 2.551683 3.724531 2.425968 1.809084 12 H 2.418201 1.809084 3.048168 4.019129 2.192344 13 H 4.106713 4.248031 2.425968 3.724531 4.443632 14 H 3.467931 3.761875 3.048168 4.019129 3.371163 15 H 2.708018 4.443632 4.019129 3.048168 2.560932 16 H 3.376784 4.955487 3.724531 2.425968 3.761875 11 12 13 14 15 11 H 0.000000 12 H 2.977742 0.000000 13 H 4.955487 3.761875 0.000000 14 H 4.443632 2.560932 1.809084 0.000000 15 H 3.761875 3.371163 2.977742 2.192344 0.000000 16 H 4.248031 4.443632 2.551683 2.977742 1.809084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206367 1.070358 0.178429 2 6 0 0.000000 1.389520 -0.414114 3 6 0 -1.206367 1.070358 0.178429 4 6 0 -1.206367 -1.070358 0.178429 5 6 0 0.000000 -1.389520 -0.414114 6 6 0 1.206367 -1.070358 0.178429 7 1 0 2.124015 1.275841 -0.340218 8 1 0 0.000000 1.565009 -1.476114 9 1 0 0.000000 -1.565009 -1.476114 10 1 0 1.280466 -1.096172 1.250042 11 1 0 2.124015 -1.275841 -0.340218 12 1 0 1.280466 1.096172 1.250042 13 1 0 -2.124015 1.275841 -0.340218 14 1 0 -1.280466 1.096172 1.250042 15 1 0 -1.280466 -1.096172 1.250042 16 1 0 -2.124015 -1.275841 -0.340218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346505 3.7583216 2.3802109 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 228.8259380518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801718 A.U. after 8 cycles Convg = 0.2774D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026752 -0.000188927 -0.000065468 2 6 0.000016755 0.000022664 -0.000019741 3 6 0.000096886 -0.000176759 0.000008027 4 6 -0.000055717 -0.000128044 0.000145586 5 6 -0.000011780 0.000031773 0.000005981 6 6 -0.000125851 -0.000140212 0.000072091 7 1 -0.000029507 -0.000013476 0.000022385 8 1 -0.000060644 -0.000012686 0.000059971 9 1 0.000054953 -0.000049588 -0.000044230 10 1 0.000078121 0.000172317 -0.000057008 11 1 0.000017904 -0.000028611 -0.000020353 12 1 0.000000291 0.000197162 0.000013150 13 1 -0.000021625 -0.000012108 0.000030645 14 1 -0.000045077 0.000189291 -0.000034392 15 1 0.000032754 0.000164446 -0.000104550 16 1 0.000025787 -0.000027243 -0.000012093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197162 RMS 0.000084461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183145 RMS 0.000044106 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01401 0.01644 0.01822 0.01984 Eigenvalues --- 0.04008 0.04073 0.04958 0.05260 0.05357 Eigenvalues --- 0.06275 0.06419 0.06593 0.06740 0.06838 Eigenvalues --- 0.07852 0.07926 0.08182 0.08279 0.08681 Eigenvalues --- 0.09334 0.09818 0.10181 0.14944 0.14967 Eigenvalues --- 0.15899 0.19250 0.20853 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34447 Eigenvalues --- 0.34598 0.35346 0.38584 0.40613 0.40907 Eigenvalues --- 0.42224 0.449781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01088 0.00939 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00445 -0.00445 -0.00879 0.01088 -0.00939 A10 A11 A12 A13 A14 1 -0.01013 0.01358 0.00119 0.00879 -0.01358 A15 A16 A17 A18 A19 1 0.01013 0.00939 -0.01088 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00445 -0.00445 -0.00939 0.01088 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01013 -0.01358 -0.00879 0.01358 A30 D1 D2 D3 D4 1 -0.01013 -0.08361 -0.08271 -0.08943 -0.08853 D5 D6 D7 D8 D9 1 -0.09723 -0.08361 -0.08943 -0.09632 -0.08271 D10 D11 D12 D13 D14 1 -0.08853 0.20361 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21515 0.21205 0.21093 0.21824 0.21515 D20 D21 D22 D23 D24 1 -0.09723 -0.09632 -0.08943 -0.08853 -0.08361 D25 D26 D27 D28 D29 1 -0.08271 -0.08943 -0.08361 -0.08853 -0.08271 D30 D31 D32 D33 D34 1 -0.09723 -0.09632 0.20361 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21515 0.21205 0.21093 0.21824 D40 D41 D42 1 0.21515 -0.09723 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01401 3 R3 0.00302 0.00000 -0.00009 0.01644 4 R4 -0.05317 -0.00301 -0.00009 0.01822 5 R5 0.00000 0.00000 0.00000 0.01984 6 R6 0.58292 0.00000 0.00000 0.04008 7 R7 -0.00412 0.00000 0.00000 0.04073 8 R8 -0.00302 0.00000 0.00008 0.04958 9 R9 -0.05317 0.00301 0.00000 0.05260 10 R10 -0.00302 0.00000 0.00000 0.05357 11 R11 -0.00412 0.00000 0.00000 0.06275 12 R12 0.05317 -0.00301 0.00000 0.06419 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00302 0.00000 0.00000 0.06740 15 R15 0.00412 0.00000 0.00007 0.06838 16 R16 -0.58292 0.00000 0.00000 0.07852 17 A1 -0.04442 -0.01088 0.00001 0.07926 18 A2 -0.01447 0.00939 0.00000 0.08182 19 A3 -0.02092 -0.00119 0.00000 0.08279 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00673 0.00445 0.00008 0.09334 22 A6 0.00673 -0.00445 0.00000 0.09818 23 A7 -0.10992 -0.00879 0.00000 0.10181 24 A8 0.04442 0.01088 0.00000 0.14944 25 A9 0.01447 -0.00939 0.00000 0.14967 26 A10 -0.04301 -0.01013 0.00000 0.15899 27 A11 -0.00045 0.01358 0.00000 0.19250 28 A12 0.02092 0.00119 -0.00001 0.20853 29 A13 -0.10992 0.00879 0.00000 0.34436 30 A14 -0.00045 -0.01358 0.00000 0.34436 31 A15 -0.04301 0.01013 0.00000 0.34436 32 A16 0.01447 0.00939 0.00000 0.34440 33 A17 0.04442 -0.01088 0.00000 0.34440 34 A18 0.02092 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00003 0.34447 36 A20 0.00673 0.00445 0.00000 0.34598 37 A21 -0.00673 -0.00445 -0.00009 0.35346 38 A22 -0.01447 -0.00939 0.00000 0.38584 39 A23 -0.04442 0.01088 0.00000 0.40613 40 A24 -0.02092 0.00119 -0.00036 0.40907 41 A25 0.10992 0.00879 0.00000 0.42224 42 A26 0.04301 0.01013 0.00004 0.44978 43 A27 0.00045 -0.01358 0.000001000.00000 44 A28 0.10992 -0.00879 0.000001000.00000 45 A29 0.00045 0.01358 0.000001000.00000 46 A30 0.04301 -0.01013 0.000001000.00000 47 D1 0.16518 -0.08361 0.000001000.00000 48 D2 0.16381 -0.08271 0.000001000.00000 49 D3 -0.00581 -0.08943 0.000001000.00000 50 D4 -0.00718 -0.08853 0.000001000.00000 51 D5 0.05549 -0.09723 0.000001000.00000 52 D6 0.16518 -0.08361 0.000001000.00000 53 D7 -0.00581 -0.08943 0.000001000.00000 54 D8 0.05412 -0.09632 0.000001000.00000 55 D9 0.16381 -0.08271 0.000001000.00000 56 D10 -0.00718 -0.08853 0.000001000.00000 57 D11 0.00000 0.20361 0.000001000.00000 58 D12 -0.00326 0.21093 0.000001000.00000 59 D13 0.01295 0.20783 0.000001000.00000 60 D14 -0.01295 0.20783 0.000001000.00000 61 D15 -0.01621 0.21515 0.000001000.00000 62 D16 0.00000 0.21205 0.000001000.00000 63 D17 0.00326 0.21093 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01621 0.21515 0.000001000.00000 66 D20 -0.05549 -0.09723 0.000001000.00000 67 D21 -0.05412 -0.09632 0.000001000.00000 68 D22 0.00581 -0.08943 0.000001000.00000 69 D23 0.00718 -0.08853 0.000001000.00000 70 D24 -0.16518 -0.08361 0.000001000.00000 71 D25 -0.16381 -0.08271 0.000001000.00000 72 D26 0.00581 -0.08943 0.000001000.00000 73 D27 -0.16518 -0.08361 0.000001000.00000 74 D28 0.00718 -0.08853 0.000001000.00000 75 D29 -0.16381 -0.08271 0.000001000.00000 76 D30 0.05549 -0.09723 0.000001000.00000 77 D31 0.05412 -0.09632 0.000001000.00000 78 D32 0.00000 0.20361 0.000001000.00000 79 D33 -0.00326 0.21093 0.000001000.00000 80 D34 0.01295 0.20783 0.000001000.00000 81 D35 -0.01295 0.20783 0.000001000.00000 82 D36 -0.01621 0.21515 0.000001000.00000 83 D37 0.00000 0.21205 0.000001000.00000 84 D38 0.00326 0.21093 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01621 0.21515 0.000001000.00000 87 D41 -0.05549 -0.09723 0.000001000.00000 88 D42 -0.05412 -0.09632 0.000001000.00000 RFO step: Lambda0=5.833556647D-03 Lambda=-1.49931167D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071407 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 -0.00001 0.00000 0.00003 -0.00005 2.61044 R2 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R3 2.03048 -0.00018 0.00000 -0.00043 0.00019 2.03067 R4 2.61049 -0.00001 0.00000 0.00002 -0.00005 2.61044 R5 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03405 R6 4.04537 0.00001 0.00000 -0.00140 -0.00132 4.04405 R7 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R8 2.03048 -0.00018 0.00000 -0.00043 0.00019 2.03067 R9 2.61049 -0.00001 0.00000 0.00003 -0.00005 2.61044 R10 2.03048 -0.00018 0.00000 -0.00043 0.00019 2.03067 R11 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R12 2.61049 -0.00001 0.00000 0.00002 -0.00005 2.61044 R13 2.03410 -0.00002 0.00000 -0.00005 -0.00005 2.03405 R14 2.03048 -0.00018 0.00000 -0.00043 0.00019 2.03067 R15 2.02941 -0.00001 0.00000 0.00003 0.00003 2.02944 R16 4.04537 0.00001 0.00000 -0.00140 -0.00132 4.04405 A1 2.08846 -0.00002 0.00000 -0.00033 -0.00035 2.08811 A2 2.07427 0.00001 0.00000 0.00015 -0.00023 2.07404 A3 2.00219 -0.00002 0.00000 -0.00058 -0.00002 2.00216 A4 2.12382 0.00000 0.00000 -0.00002 0.00021 2.12403 A5 2.04977 0.00000 0.00000 0.00010 -0.00003 2.04974 A6 2.04977 0.00000 0.00000 0.00009 -0.00003 2.04974 A7 1.80394 0.00001 0.00000 0.00047 0.00047 1.80442 A8 2.08846 -0.00002 0.00000 -0.00029 -0.00035 2.08811 A9 2.07427 0.00001 0.00000 0.00011 -0.00023 2.07404 A10 1.76332 0.00003 0.00000 0.00065 0.00057 1.76390 A11 1.59482 0.00001 0.00000 0.00034 0.00014 1.59496 A12 2.00219 -0.00002 0.00000 -0.00057 -0.00002 2.00216 A13 1.80394 0.00001 0.00000 0.00050 0.00047 1.80442 A14 1.59482 0.00001 0.00000 0.00029 0.00014 1.59496 A15 1.76332 0.00003 0.00000 0.00069 0.00057 1.76390 A16 2.07427 0.00001 0.00000 0.00015 -0.00023 2.07404 A17 2.08846 -0.00002 0.00000 -0.00033 -0.00035 2.08811 A18 2.00219 -0.00002 0.00000 -0.00058 -0.00002 2.00216 A19 2.12382 0.00000 0.00000 -0.00002 0.00021 2.12403 A20 2.04977 0.00000 0.00000 0.00010 -0.00003 2.04974 A21 2.04977 0.00000 0.00000 0.00009 -0.00003 2.04974 A22 2.07427 0.00001 0.00000 0.00011 -0.00023 2.07404 A23 2.08846 -0.00002 0.00000 -0.00029 -0.00035 2.08811 A24 2.00219 -0.00002 0.00000 -0.00057 -0.00002 2.00216 A25 1.80394 0.00001 0.00000 0.00050 0.00047 1.80442 A26 1.76332 0.00003 0.00000 0.00069 0.00057 1.76390 A27 1.59482 0.00001 0.00000 0.00029 0.00014 1.59496 A28 1.80394 0.00001 0.00000 0.00047 0.00047 1.80442 A29 1.59482 0.00001 0.00000 0.00034 0.00014 1.59496 A30 1.76332 0.00003 0.00000 0.00065 0.00057 1.76390 D1 3.07184 0.00002 0.00000 -0.00012 -0.00023 3.07161 D2 0.30438 0.00001 0.00000 -0.00065 -0.00068 0.30370 D3 -0.59934 -0.00004 0.00000 -0.00187 -0.00148 -0.60082 D4 2.91638 -0.00005 0.00000 -0.00239 -0.00193 2.91445 D5 -1.13112 0.00001 0.00000 0.00082 0.00111 -1.13002 D6 -3.07184 -0.00002 0.00000 -0.00017 0.00023 -3.07161 D7 0.59934 0.00004 0.00000 0.00155 0.00148 0.60082 D8 1.63634 0.00003 0.00000 0.00136 0.00156 1.63790 D9 -0.30438 -0.00001 0.00000 0.00036 0.00068 -0.30370 D10 -2.91638 0.00005 0.00000 0.00208 0.00193 -2.91445 D11 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D12 2.09640 0.00002 0.00000 0.00068 -0.00012 2.09628 D13 -2.17059 0.00000 0.00000 0.00024 -0.00005 -2.17064 D14 2.17059 0.00000 0.00000 0.00050 0.00005 2.17064 D15 -2.01619 0.00001 0.00000 0.00082 -0.00007 -2.01627 D16 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D17 -2.09640 -0.00002 0.00000 0.00007 0.00012 -2.09628 D18 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 D19 2.01619 -0.00001 0.00000 -0.00005 0.00007 2.01627 D20 1.13112 -0.00001 0.00000 -0.00117 -0.00111 1.13002 D21 -1.63634 -0.00003 0.00000 -0.00170 -0.00156 -1.63790 D22 -0.59934 -0.00004 0.00000 -0.00187 -0.00148 -0.60082 D23 2.91638 -0.00005 0.00000 -0.00239 -0.00193 2.91445 D24 3.07184 0.00002 0.00000 -0.00012 -0.00023 3.07161 D25 0.30438 0.00001 0.00000 -0.00065 -0.00068 0.30370 D26 0.59934 0.00004 0.00000 0.00155 0.00148 0.60082 D27 -3.07184 -0.00002 0.00000 -0.00017 0.00023 -3.07161 D28 -2.91638 0.00005 0.00000 0.00208 0.00193 -2.91445 D29 -0.30438 -0.00001 0.00000 0.00036 0.00068 -0.30370 D30 1.13112 -0.00001 0.00000 -0.00117 -0.00111 1.13002 D31 -1.63634 -0.00003 0.00000 -0.00170 -0.00156 -1.63790 D32 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D33 -2.09640 -0.00002 0.00000 0.00007 0.00012 -2.09628 D34 2.17059 0.00000 0.00000 0.00050 0.00005 2.17064 D35 -2.17059 0.00000 0.00000 0.00024 -0.00005 -2.17064 D36 2.01619 -0.00001 0.00000 -0.00005 0.00007 2.01627 D37 0.00000 0.00000 0.00000 0.00038 0.00000 0.00000 D38 2.09640 0.00002 0.00000 0.00068 -0.00012 2.09628 D39 0.00000 0.00000 0.00000 0.00039 0.00000 0.00000 D40 -2.01619 0.00001 0.00000 0.00082 -0.00007 -2.01627 D41 -1.13112 0.00001 0.00000 0.00082 0.00111 -1.13002 D42 1.63634 0.00003 0.00000 0.00136 0.00156 1.63790 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-2.458025D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000362 0.705874 2.516745 2 6 0 -0.005478 1.207934 1.713969 3 6 0 -0.653567 0.418928 0.783552 4 6 0 0.893091 -0.074805 -0.610632 5 6 0 2.003426 0.566641 -0.096891 6 6 0 2.547021 0.212141 1.122560 7 1 0 1.526058 1.363617 3.183341 8 1 0 -0.039810 2.274112 1.570215 9 1 0 2.225147 1.551080 -0.471456 10 1 0 2.522178 -0.819970 1.420651 11 1 0 3.370612 0.774789 1.520628 12 1 0 0.937984 -0.314255 2.848669 13 1 0 -1.385577 0.858467 0.132169 14 1 0 -0.817877 -0.618886 1.008660 15 1 0 0.766316 -1.124601 -0.419359 16 1 0 0.458977 0.269639 -1.530543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412836 1.381386 0.000000 4 C 3.225128 2.802966 2.140018 0.000000 5 C 2.802966 2.779598 2.802966 1.381386 0.000000 6 C 2.140018 2.802966 3.225128 2.412836 1.381386 7 H 1.073933 2.128119 3.376713 4.106572 3.409248 8 H 2.106477 1.076374 2.106477 3.338235 3.141579 9 H 3.338235 3.141579 3.338235 2.106477 1.076374 10 H 2.417756 3.253840 3.467870 2.708377 2.120077 11 H 2.571980 3.409248 4.106572 3.376713 2.128119 12 H 1.074583 2.120077 2.708377 3.467870 3.253840 13 H 3.376713 2.128119 1.073933 2.571980 3.409248 14 H 2.708377 2.120077 1.074583 2.417756 3.253840 15 H 3.467870 3.253840 2.417756 1.074583 2.120077 16 H 4.106572 3.409248 2.571980 1.073933 2.128119 6 7 8 9 10 6 C 0.000000 7 H 2.571980 0.000000 8 H 3.338235 2.425513 0.000000 9 H 2.106477 3.725776 3.133883 0.000000 10 H 1.074583 2.977815 4.019887 3.047979 0.000000 11 H 1.073933 2.552197 3.725776 2.425513 1.809169 12 H 2.417756 1.809169 3.047979 4.019887 2.191952 13 H 4.106572 4.247639 2.425513 3.725776 4.443859 14 H 3.467870 3.762125 3.047979 4.019887 3.371371 15 H 2.708377 4.443859 4.019887 3.047979 2.561540 16 H 3.376713 4.955416 3.725776 2.425513 3.762125 11 12 13 14 15 11 H 0.000000 12 H 2.977815 0.000000 13 H 4.955416 3.762125 0.000000 14 H 4.443859 2.561540 1.809169 0.000000 15 H 3.762125 3.371371 2.977815 2.191952 0.000000 16 H 4.247639 4.443859 2.552197 2.977815 1.809169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206418 1.070009 0.178277 2 6 0 0.000000 1.389799 -0.413767 3 6 0 -1.206418 1.070009 0.178277 4 6 0 -1.206418 -1.070009 0.178277 5 6 0 0.000000 -1.389799 -0.413767 6 6 0 1.206418 -1.070009 0.178277 7 1 0 2.123820 1.276099 -0.340600 8 1 0 0.000000 1.566942 -1.475464 9 1 0 0.000000 -1.566942 -1.475464 10 1 0 1.280770 -1.095976 1.249970 11 1 0 2.123820 -1.276099 -0.340600 12 1 0 1.280770 1.095976 1.249970 13 1 0 -2.123820 1.276099 -0.340600 14 1 0 -1.280770 1.095976 1.249970 15 1 0 -1.280770 -1.095976 1.249970 16 1 0 -2.123820 -1.276099 -0.340600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349504 3.7588006 2.3801935 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 228.8311552935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801994 A.U. after 8 cycles Convg = 0.2597D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018334 -0.000285069 0.000039175 2 6 0.000007931 0.000130121 -0.000029111 3 6 0.000006794 -0.000280709 0.000065507 4 6 -0.000032229 -0.000268252 0.000100683 5 6 0.000015626 0.000127664 -0.000036047 6 6 -0.000057357 -0.000272612 0.000074351 7 1 -0.000010525 -0.000036739 0.000023538 8 1 -0.000009636 0.000010927 0.000007386 9 1 0.000011030 0.000004330 -0.000011242 10 1 0.000063623 0.000251017 -0.000040647 11 1 0.000010384 -0.000043414 0.000004690 12 1 0.000042591 0.000257730 -0.000021689 13 1 -0.000017824 -0.000038005 0.000015889 14 1 -0.000018095 0.000247202 -0.000085283 15 1 0.000002937 0.000240488 -0.000104242 16 1 0.000003085 -0.000044680 -0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285069 RMS 0.000116517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253842 RMS 0.000058116 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- 0.00583 0.01400 0.01669 0.01792 0.01983 Eigenvalues --- 0.04007 0.04073 0.04901 0.05262 0.05357 Eigenvalues --- 0.06274 0.06421 0.06596 0.06741 0.06885 Eigenvalues --- 0.07850 0.07945 0.08182 0.08280 0.08682 Eigenvalues --- 0.09212 0.09823 0.10192 0.14947 0.14970 Eigenvalues --- 0.15906 0.19255 0.21066 0.34436 0.34436 Eigenvalues --- 0.34436 0.34440 0.34440 0.34440 0.34457 Eigenvalues --- 0.34598 0.35419 0.38584 0.40614 0.40933 Eigenvalues --- 0.42222 0.453081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01086 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00938 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08363 -0.08273 -0.08943 -0.08853 D5 D6 D7 D8 D9 1 -0.09723 -0.08363 -0.08943 -0.09632 -0.08273 D10 D11 D12 D13 D14 1 -0.08853 0.20363 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21514 0.21204 0.21093 0.21823 0.21514 D20 D21 D22 D23 D24 1 -0.09723 -0.09632 -0.08943 -0.08853 -0.08363 D25 D26 D27 D28 D29 1 -0.08273 -0.08943 -0.08363 -0.08853 -0.08273 D30 D31 D32 D33 D34 1 -0.09723 -0.09632 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21514 0.21204 0.21093 0.21823 D40 D41 D42 1 0.21514 -0.09723 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00302 0.00000 -0.00001 0.01669 4 R4 -0.05316 -0.00300 0.00000 0.01792 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58295 0.00000 0.00000 0.04007 7 R7 -0.00412 0.00000 0.00000 0.04073 8 R8 -0.00302 0.00000 0.00005 0.04901 9 R9 -0.05316 0.00300 0.00000 0.05262 10 R10 -0.00302 0.00000 0.00000 0.05357 11 R11 -0.00412 0.00000 0.00000 0.06274 12 R12 0.05316 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00302 0.00000 0.00000 0.06741 15 R15 0.00412 0.00000 0.00012 0.06885 16 R16 -0.58295 0.00000 0.00000 0.07850 17 A1 -0.04452 -0.01086 -0.00001 0.07945 18 A2 -0.01454 0.00938 0.00000 0.08182 19 A3 -0.02097 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00671 0.00444 -0.00002 0.09212 22 A6 0.00671 -0.00444 0.00000 0.09823 23 A7 -0.10993 -0.00877 -0.00001 0.10192 24 A8 0.04452 0.01086 0.00000 0.14947 25 A9 0.01454 -0.00938 0.00000 0.14970 26 A10 -0.04305 -0.01012 0.00000 0.15906 27 A11 -0.00045 0.01357 0.00000 0.19255 28 A12 0.02097 0.00119 -0.00007 0.21066 29 A13 -0.10993 0.00877 0.00000 0.34436 30 A14 -0.00045 -0.01357 0.00000 0.34436 31 A15 -0.04305 0.01012 0.00000 0.34436 32 A16 0.01454 0.00938 0.00000 0.34440 33 A17 0.04452 -0.01086 0.00000 0.34440 34 A18 0.02097 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00003 0.34457 36 A20 0.00671 0.00444 0.00000 0.34598 37 A21 -0.00671 -0.00444 -0.00005 0.35419 38 A22 -0.01454 -0.00938 0.00000 0.38584 39 A23 -0.04452 0.01086 0.00000 0.40614 40 A24 -0.02097 0.00119 -0.00047 0.40933 41 A25 0.10993 0.00877 0.00000 0.42222 42 A26 0.04305 0.01012 0.00022 0.45308 43 A27 0.00045 -0.01357 0.000001000.00000 44 A28 0.10993 -0.00877 0.000001000.00000 45 A29 0.00045 0.01357 0.000001000.00000 46 A30 0.04305 -0.01012 0.000001000.00000 47 D1 0.16513 -0.08363 0.000001000.00000 48 D2 0.16377 -0.08273 0.000001000.00000 49 D3 -0.00581 -0.08943 0.000001000.00000 50 D4 -0.00717 -0.08853 0.000001000.00000 51 D5 0.05545 -0.09723 0.000001000.00000 52 D6 0.16513 -0.08363 0.000001000.00000 53 D7 -0.00581 -0.08943 0.000001000.00000 54 D8 0.05409 -0.09632 0.000001000.00000 55 D9 0.16377 -0.08273 0.000001000.00000 56 D10 -0.00717 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00323 0.21093 0.000001000.00000 59 D13 0.01300 0.20783 0.000001000.00000 60 D14 -0.01300 0.20783 0.000001000.00000 61 D15 -0.01624 0.21514 0.000001000.00000 62 D16 0.00000 0.21204 0.000001000.00000 63 D17 0.00323 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01624 0.21514 0.000001000.00000 66 D20 -0.05545 -0.09723 0.000001000.00000 67 D21 -0.05409 -0.09632 0.000001000.00000 68 D22 0.00581 -0.08943 0.000001000.00000 69 D23 0.00717 -0.08853 0.000001000.00000 70 D24 -0.16513 -0.08363 0.000001000.00000 71 D25 -0.16377 -0.08273 0.000001000.00000 72 D26 0.00581 -0.08943 0.000001000.00000 73 D27 -0.16513 -0.08363 0.000001000.00000 74 D28 0.00717 -0.08853 0.000001000.00000 75 D29 -0.16377 -0.08273 0.000001000.00000 76 D30 0.05545 -0.09723 0.000001000.00000 77 D31 0.05409 -0.09632 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00323 0.21093 0.000001000.00000 80 D34 0.01300 0.20783 0.000001000.00000 81 D35 -0.01300 0.20783 0.000001000.00000 82 D36 -0.01624 0.21514 0.000001000.00000 83 D37 0.00000 0.21204 0.000001000.00000 84 D38 0.00323 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01624 0.21514 0.000001000.00000 87 D41 -0.05545 -0.09723 0.000001000.00000 88 D42 -0.05409 -0.09632 0.000001000.00000 RFO step: Lambda0=5.833216779D-03 Lambda=-9.60466336D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022447 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00006 0.00000 0.00013 0.00015 2.61059 R2 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R3 2.03067 -0.00025 0.00000 -0.00060 -0.00076 2.02991 R4 2.61044 0.00006 0.00000 0.00014 0.00015 2.61059 R5 2.03405 0.00001 0.00000 -0.00001 -0.00001 2.03405 R6 4.04405 0.00001 0.00000 -0.00006 -0.00008 4.04397 R7 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R8 2.03067 -0.00025 0.00000 -0.00060 -0.00076 2.02991 R9 2.61044 0.00006 0.00000 0.00013 0.00015 2.61059 R10 2.03067 -0.00025 0.00000 -0.00060 -0.00076 2.02991 R11 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R12 2.61044 0.00006 0.00000 0.00014 0.00015 2.61059 R13 2.03405 0.00001 0.00000 -0.00001 -0.00001 2.03405 R14 2.03067 -0.00025 0.00000 -0.00060 -0.00076 2.02991 R15 2.02944 -0.00001 0.00000 0.00001 0.00001 2.02945 R16 4.04405 0.00001 0.00000 -0.00006 -0.00008 4.04397 A1 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A2 2.07404 0.00002 0.00000 0.00035 0.00045 2.07449 A3 2.00216 -0.00003 0.00000 -0.00052 -0.00067 2.00150 A4 2.12403 -0.00004 0.00000 -0.00022 -0.00028 2.12375 A5 2.04974 0.00002 0.00000 0.00013 0.00017 2.04991 A6 2.04974 0.00002 0.00000 0.00014 0.00017 2.04991 A7 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08811 0.00000 0.00000 0.00000 0.00001 2.08812 A9 2.07404 0.00002 0.00000 0.00036 0.00045 2.07449 A10 1.76390 0.00000 0.00000 0.00014 0.00016 1.76406 A11 1.59496 0.00001 0.00000 0.00018 0.00023 1.59519 A12 2.00216 -0.00003 0.00000 -0.00052 -0.00067 2.00150 A13 1.80442 0.00000 0.00000 -0.00001 0.00000 1.80442 A14 1.59496 0.00001 0.00000 0.00019 0.00023 1.59519 A15 1.76390 0.00000 0.00000 0.00013 0.00016 1.76406 A16 2.07404 0.00002 0.00000 0.00035 0.00045 2.07449 A17 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A18 2.00216 -0.00003 0.00000 -0.00052 -0.00067 2.00150 A19 2.12403 -0.00004 0.00000 -0.00022 -0.00028 2.12375 A20 2.04974 0.00002 0.00000 0.00013 0.00017 2.04991 A21 2.04974 0.00002 0.00000 0.00014 0.00017 2.04991 A22 2.07404 0.00002 0.00000 0.00036 0.00045 2.07449 A23 2.08811 0.00000 0.00000 0.00000 0.00001 2.08812 A24 2.00216 -0.00003 0.00000 -0.00052 -0.00067 2.00150 A25 1.80442 0.00000 0.00000 -0.00001 0.00000 1.80442 A26 1.76390 0.00000 0.00000 0.00013 0.00016 1.76406 A27 1.59496 0.00001 0.00000 0.00019 0.00023 1.59519 A28 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59496 0.00001 0.00000 0.00018 0.00023 1.59519 A30 1.76390 0.00000 0.00000 0.00014 0.00016 1.76406 D1 3.07161 0.00002 0.00000 0.00034 0.00036 3.07198 D2 0.30370 0.00001 0.00000 0.00013 0.00014 0.30384 D3 -0.60082 -0.00001 0.00000 -0.00017 -0.00027 -0.60109 D4 2.91445 -0.00002 0.00000 -0.00037 -0.00049 2.91396 D5 -1.13002 -0.00002 0.00000 -0.00008 -0.00015 -1.13017 D6 -3.07161 -0.00002 0.00000 -0.00026 -0.00036 -3.07198 D7 0.60082 0.00001 0.00000 0.00025 0.00027 0.60109 D8 1.63790 0.00000 0.00000 0.00012 0.00007 1.63797 D9 -0.30370 -0.00001 0.00000 -0.00006 -0.00014 -0.30384 D10 -2.91445 0.00002 0.00000 0.00045 0.00049 -2.91396 D11 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D12 2.09628 0.00003 0.00000 0.00032 0.00053 2.09681 D13 -2.17064 0.00000 0.00000 -0.00016 -0.00008 -2.17072 D14 2.17064 0.00000 0.00000 -0.00004 0.00008 2.17072 D15 -2.01627 0.00003 0.00000 0.00038 0.00061 -2.01565 D16 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D17 -2.09628 -0.00003 0.00000 -0.00052 -0.00053 -2.09681 D18 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D19 2.01627 -0.00003 0.00000 -0.00058 -0.00061 2.01565 D20 1.13002 0.00002 0.00000 0.00017 0.00015 1.13017 D21 -1.63790 0.00000 0.00000 -0.00003 -0.00007 -1.63797 D22 -0.60082 -0.00001 0.00000 -0.00017 -0.00027 -0.60109 D23 2.91445 -0.00002 0.00000 -0.00037 -0.00049 2.91396 D24 3.07161 0.00002 0.00000 0.00034 0.00036 3.07198 D25 0.30370 0.00001 0.00000 0.00013 0.00014 0.30384 D26 0.60082 0.00001 0.00000 0.00025 0.00027 0.60109 D27 -3.07161 -0.00002 0.00000 -0.00026 -0.00036 -3.07198 D28 -2.91445 0.00002 0.00000 0.00045 0.00049 -2.91396 D29 -0.30370 -0.00001 0.00000 -0.00006 -0.00014 -0.30384 D30 1.13002 0.00002 0.00000 0.00017 0.00015 1.13017 D31 -1.63790 0.00000 0.00000 -0.00003 -0.00007 -1.63797 D32 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D33 -2.09628 -0.00003 0.00000 -0.00052 -0.00053 -2.09681 D34 2.17064 0.00000 0.00000 -0.00004 0.00008 2.17072 D35 -2.17064 0.00000 0.00000 -0.00016 -0.00008 -2.17072 D36 2.01627 -0.00003 0.00000 -0.00058 -0.00061 2.01565 D37 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D38 2.09628 0.00003 0.00000 0.00032 0.00053 2.09681 D39 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00000 D40 -2.01627 0.00003 0.00000 0.00038 0.00061 -2.01565 D41 -1.13002 -0.00002 0.00000 -0.00008 -0.00015 -1.13017 D42 1.63790 0.00000 0.00000 0.00012 0.00007 1.63797 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-4.451870D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5041 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 1.0885 1.098 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3814 1.5041 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 3.3616 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 1.098 1.0885 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3814 1.5041 1.3335 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0746 1.098 1.0885 -DE/DX = -0.0003 ! ! R11 R(4,16) 1.0739 1.0998 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5041 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 1.0885 1.098 -DE/DX = -0.0003 ! ! R15 R(6,11) 1.0739 1.0868 1.0998 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 3.3616 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6398 121.8684 112.9163 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8336 121.6488 113.0471 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7155 116.4823 106.6476 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.698 125.289 125.289 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4415 118.9705 115.7359 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4415 115.7359 118.9705 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3854 100.0 61.046 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6398 112.9163 121.8684 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8336 113.0471 121.6488 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0638 111.4176 98.0353 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3847 112.9177 111.9471 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7155 106.6476 116.4823 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 100.0 61.046 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3847 112.9177 111.9471 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0638 111.4176 98.0353 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8336 113.0471 121.6488 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6398 112.9163 121.8684 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7155 106.6476 116.4823 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.698 125.289 125.289 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4415 115.7359 118.9705 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4415 118.9705 115.7359 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8336 121.6488 113.0471 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6398 121.8684 112.9163 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7155 116.4823 106.6476 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3854 61.046 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0638 98.0353 111.4176 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3847 111.9471 112.9177 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 61.046 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3847 111.9471 112.9177 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0638 98.0353 111.4176 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9904 179.5708 -122.9846 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4006 0.387 57.8081 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4244 -0.7134 -1.7951 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9858 -179.8972 178.9976 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7453 -118.5184 -98.5366 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9904 122.9846 -179.5708 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4244 1.7951 0.7134 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8445 60.6888 80.6471 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4006 -57.8081 -0.387 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9858 -178.9976 179.8972 -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) 120.108 120.4073 115.0608 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3685 -119.5964 -122.0911 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3685 119.5964 122.0911 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5236 -119.9964 -122.8481 -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) -120.108 -120.4073 -115.0608 -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) 115.5236 119.9964 122.8481 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7453 118.5184 98.5366 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8445 -60.6888 -80.6471 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4244 -1.7951 -0.7134 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9858 178.9976 -179.8972 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9904 -122.9846 179.5708 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4006 57.8081 0.387 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4244 0.7134 1.7951 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9904 -179.5708 122.9846 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9858 179.8972 -178.9976 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4006 -0.387 -57.8081 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7453 98.5366 118.5184 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8445 -80.6471 -60.6888 -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) -120.108 -115.0608 -120.4073 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3685 122.0911 119.5964 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3685 -122.0911 -119.5964 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5236 122.8481 119.9964 -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) 120.108 115.0608 120.4073 -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) -115.5236 -122.8481 -119.9964 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7453 -98.5366 -118.5184 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8445 80.6471 60.6888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000362 0.705874 2.516745 2 6 0 -0.005478 1.207934 1.713969 3 6 0 -0.653567 0.418928 0.783552 4 6 0 0.893091 -0.074805 -0.610632 5 6 0 2.003426 0.566641 -0.096891 6 6 0 2.547021 0.212141 1.122560 7 1 0 1.526058 1.363617 3.183341 8 1 0 -0.039810 2.274112 1.570215 9 1 0 2.225147 1.551080 -0.471456 10 1 0 2.522178 -0.819970 1.420651 11 1 0 3.370612 0.774789 1.520628 12 1 0 0.937984 -0.314255 2.848669 13 1 0 -1.385577 0.858467 0.132169 14 1 0 -0.817877 -0.618886 1.008660 15 1 0 0.766316 -1.124601 -0.419359 16 1 0 0.458977 0.269639 -1.530543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412836 1.381386 0.000000 4 C 3.225128 2.802966 2.140018 0.000000 5 C 2.802966 2.779598 2.802966 1.381386 0.000000 6 C 2.140018 2.802966 3.225128 2.412836 1.381386 7 H 1.073933 2.128119 3.376713 4.106572 3.409248 8 H 2.106477 1.076374 2.106477 3.338235 3.141579 9 H 3.338235 3.141579 3.338235 2.106477 1.076374 10 H 2.417756 3.253840 3.467870 2.708377 2.120077 11 H 2.571980 3.409248 4.106572 3.376713 2.128119 12 H 1.074583 2.120077 2.708377 3.467870 3.253840 13 H 3.376713 2.128119 1.073933 2.571980 3.409248 14 H 2.708377 2.120077 1.074583 2.417756 3.253840 15 H 3.467870 3.253840 2.417756 1.074583 2.120077 16 H 4.106572 3.409248 2.571980 1.073933 2.128119 6 7 8 9 10 6 C 0.000000 7 H 2.571980 0.000000 8 H 3.338235 2.425513 0.000000 9 H 2.106477 3.725776 3.133883 0.000000 10 H 1.074583 2.977815 4.019887 3.047979 0.000000 11 H 1.073933 2.552197 3.725776 2.425513 1.809169 12 H 2.417756 1.809169 3.047979 4.019887 2.191952 13 H 4.106572 4.247639 2.425513 3.725776 4.443859 14 H 3.467870 3.762125 3.047979 4.019887 3.371371 15 H 2.708377 4.443859 4.019887 3.047979 2.561540 16 H 3.376713 4.955416 3.725776 2.425513 3.762125 11 12 13 14 15 11 H 0.000000 12 H 2.977815 0.000000 13 H 4.955416 3.762125 0.000000 14 H 4.443859 2.561540 1.809169 0.000000 15 H 3.762125 3.371371 2.977815 2.191952 0.000000 16 H 4.247639 4.443859 2.552197 2.977815 1.809169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206418 1.070009 0.178277 2 6 0 0.000000 1.389799 -0.413767 3 6 0 -1.206418 1.070009 0.178277 4 6 0 -1.206418 -1.070009 0.178277 5 6 0 0.000000 -1.389799 -0.413767 6 6 0 1.206418 -1.070009 0.178277 7 1 0 2.123820 1.276099 -0.340600 8 1 0 0.000000 1.566942 -1.475464 9 1 0 0.000000 -1.566942 -1.475464 10 1 0 1.280770 -1.095976 1.249970 11 1 0 2.123820 -1.276099 -0.340600 12 1 0 1.280770 1.095976 1.249970 13 1 0 -2.123820 1.276099 -0.340600 14 1 0 -1.280770 1.095976 1.249970 15 1 0 -1.280770 -1.095976 1.249970 16 1 0 -2.123820 -1.276099 -0.340600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349504 3.7588006 2.3801935 ********************************************************************** 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 -- -11.16957 -11.16901 -11.16867 -11.16839 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03911 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77577 -0.72497 -0.66477 -0.62743 -0.61198 Alpha occ. eigenvalues -- -0.56338 -0.54071 -0.52283 -0.50450 -0.48521 Alpha occ. eigenvalues -- -0.47654 -0.31346 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28733 0.30569 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35695 0.37638 0.38683 Alpha virt. eigenvalues -- 0.38920 0.42532 0.43028 0.48108 0.53551 Alpha virt. eigenvalues -- 0.59317 0.63311 0.84112 0.87183 0.96817 Alpha virt. eigenvalues -- 0.96898 0.98626 1.00494 1.01010 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12972 1.16184 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25776 1.31747 1.32578 1.32646 Alpha virt. eigenvalues -- 1.36827 1.37284 1.37373 1.40828 1.41327 Alpha virt. eigenvalues -- 1.43835 1.46684 1.47376 1.61216 1.78613 Alpha virt. eigenvalues -- 1.84893 1.86654 1.97398 2.11061 2.63498 Alpha virt. eigenvalues -- 2.69583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342189 0.439150 -0.105756 -0.020018 -0.032985 0.081161 2 C 0.439150 5.282117 0.439150 -0.032985 -0.086013 -0.032985 3 C -0.105756 0.439150 5.342189 0.081161 -0.032985 -0.020018 4 C -0.020018 -0.032985 0.081161 5.342189 0.439150 -0.105756 5 C -0.032985 -0.086013 -0.032985 0.439150 5.282117 0.439150 6 C 0.081161 -0.032985 -0.020018 -0.105756 0.439150 5.342189 7 H 0.392477 -0.044242 0.003246 0.000121 0.000417 -0.009500 8 H -0.043490 0.407750 -0.043490 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043490 0.407750 -0.043490 10 H -0.016293 -0.000074 0.000333 0.000913 -0.054347 0.395186 11 H -0.009500 0.000417 0.000121 0.003246 -0.044242 0.392477 12 H 0.395186 -0.054347 0.000913 0.000333 -0.000074 -0.016293 13 H 0.003246 -0.044242 0.392477 -0.009500 0.000417 0.000121 14 H 0.000913 -0.054347 0.395186 -0.016293 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395186 -0.054347 0.000913 16 H 0.000121 0.000417 -0.009500 0.392477 -0.044242 0.003246 7 8 9 10 11 12 1 C 0.392477 -0.043490 0.000475 -0.016293 -0.009500 0.395186 2 C -0.044242 0.407750 -0.000293 -0.000074 0.000417 -0.054347 3 C 0.003246 -0.043490 0.000475 0.000333 0.000121 0.000913 4 C 0.000121 0.000475 -0.043490 0.000913 0.003246 0.000333 5 C 0.000417 -0.000293 0.407750 -0.054347 -0.044242 -0.000074 6 C -0.009500 0.000475 -0.043490 0.395186 0.392477 -0.016293 7 H 0.468254 -0.002369 -0.000007 0.000226 -0.000080 -0.023439 8 H -0.002369 0.469818 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469818 0.002375 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477504 -0.023439 -0.001579 11 H -0.000080 -0.000007 -0.002369 -0.023439 0.468254 0.000226 12 H -0.023439 0.002375 -0.000006 -0.001579 0.000226 0.477504 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001749 15 H -0.000004 -0.000006 0.002375 0.001749 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000333 0.000121 2 C -0.044242 -0.054347 -0.000074 0.000417 3 C 0.392477 0.395186 -0.016293 -0.009500 4 C -0.009500 -0.016293 0.395186 0.392477 5 C 0.000417 -0.000074 -0.054347 -0.044242 6 C 0.000121 0.000333 0.000913 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001749 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001749 -0.000069 -0.000004 13 H 0.468254 -0.023439 0.000226 -0.000080 14 H -0.023439 0.477504 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477504 -0.023439 16 H -0.000080 0.000226 -0.023439 0.468254 Mulliken atomic charges: 1 1 C -0.427207 2 C -0.219400 3 C -0.427207 4 C -0.427207 5 C -0.219400 6 C -0.427207 7 H 0.214989 8 H 0.208726 9 H 0.208726 10 H 0.217555 11 H 0.214989 12 H 0.217555 13 H 0.214989 14 H 0.217555 15 H 0.217555 16 H 0.214989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005337 2 C -0.010674 3 C 0.005337 4 C 0.005337 5 C -0.010674 6 C 0.005337 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1574 Tot= 0.1574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7158 YY= -44.8275 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1799 YY= -5.9318 ZZ= 2.7519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4140 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4341 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7777 YYYY= -435.1962 ZZZZ= -89.1499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4828 XXZZ= -68.2344 YYZZ= -76.0066 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288311552935D+02 E-N=-9.960069130433D+02 KE= 2.312123121607D+02 Symmetry A1 KE= 7.439025255290D+01 Symmetry A2 KE= 3.974653564378D+01 Symmetry B1 KE= 4.104564815324D+01 Symmetry B2 KE= 7.602987581082D+01 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||1_5_Hexadiene_QST2_Boat_v2_kga08||0,1|C,1 .0003622983,0.7058738813,2.5167445895|C,-0.0054776346,1.2079337885,1.7 139690151|C,-0.6535674669,0.4189276174,0.7835521325|C,0.8930911161,-0. 074805017,-0.6106322943|C,2.0034263431,0.5666407041,-0.0968912947|C,2. 5470208813,0.2121412468,1.1225601626|H,1.5260576092,1.3636170142,3.183 3406763|H,-0.039809856,2.2741121095,1.5702153298|H,2.2251471764,1.5510 803978,-0.4714555707|H,2.5221777947,-0.8199701677,1.4206505077|H,3.370 611602,0.7747886119,1.5206282461|H,0.9379844807,-0.3142554954,2.848669 3812|H,-1.3855768279,0.8584670127,0.1321694899|H,-0.8178773261,-0.6188 863182,1.0086599062|H,0.7663159879,-1.1246009905,-0.4193589674|H,0.458 9771648,0.2696386105,-1.5305429403||Version=IA32W-G03RevE.01|State=1-A 1|HF=-231.602802|RMSD=2.597e-009|RMSF=1.165e-004|Thermal=0.|Dipole=-0. 0054665,-0.0598211,0.0151205|PG=C02V [SGV(C2H2),X(C4H8)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:59:28 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; -------------------------------- 1_5_Hexadiene_QST2_Boat_v2_kga08 -------------------------------- Redundant internal coordinates taken from checkpoint file: H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08.chk Charge = 0 Multiplicity = 1 C,0,1.0003622983,0.7058738813,2.5167445895 C,0,-0.0054776346,1.2079337885,1.7139690151 C,0,-0.6535674669,0.4189276174,0.7835521325 C,0,0.8930911161,-0.074805017,-0.6106322943 C,0,2.0034263431,0.5666407041,-0.0968912947 C,0,2.5470208813,0.2121412468,1.1225601626 H,0,1.5260576092,1.3636170142,3.1833406763 H,0,-0.039809856,2.2741121095,1.5702153298 H,0,2.2251471764,1.5510803978,-0.4714555707 H,0,2.5221777947,-0.8199701677,1.4206505077 H,0,3.370611602,0.7747886119,1.5206282461 H,0,0.9379844807,-0.3142554954,2.8486693812 H,0,-1.3855768279,0.8584670127,0.1321694899 H,0,-0.8178773261,-0.6188863182,1.0086599062 H,0,0.7663159879,-1.1246009905,-0.4193589674 H,0,0.4589771648,0.2696386105,-1.5305429403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 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) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6398 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8336 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.7155 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.698 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4415 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4415 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3854 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6398 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8336 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0638 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3847 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.7155 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3847 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0638 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8336 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6398 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.7155 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.698 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4415 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4415 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8336 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6398 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.7155 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3854 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0638 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3847 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3847 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0638 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 175.9904 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4006 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4244 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9858 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7453 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.9904 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4244 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8445 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4006 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9858 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.108 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3685 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3685 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.5236 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.108 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5236 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7453 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8445 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4244 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9858 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 175.9904 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4006 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4244 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.9904 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9858 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4006 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7453 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8445 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.108 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3685 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3685 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5236 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.108 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.5236 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7453 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8445 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 1.000362 0.705874 2.516745 2 6 0 -0.005478 1.207934 1.713969 3 6 0 -0.653567 0.418928 0.783552 4 6 0 0.893091 -0.074805 -0.610632 5 6 0 2.003426 0.566641 -0.096891 6 6 0 2.547021 0.212141 1.122560 7 1 0 1.526058 1.363617 3.183341 8 1 0 -0.039810 2.274112 1.570215 9 1 0 2.225147 1.551080 -0.471456 10 1 0 2.522178 -0.819970 1.420651 11 1 0 3.370612 0.774789 1.520628 12 1 0 0.937984 -0.314255 2.848669 13 1 0 -1.385577 0.858467 0.132169 14 1 0 -0.817877 -0.618886 1.008660 15 1 0 0.766316 -1.124601 -0.419359 16 1 0 0.458977 0.269639 -1.530543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381386 0.000000 3 C 2.412836 1.381386 0.000000 4 C 3.225128 2.802966 2.140018 0.000000 5 C 2.802966 2.779598 2.802966 1.381386 0.000000 6 C 2.140018 2.802966 3.225128 2.412836 1.381386 7 H 1.073933 2.128119 3.376713 4.106572 3.409248 8 H 2.106477 1.076374 2.106477 3.338235 3.141579 9 H 3.338235 3.141579 3.338235 2.106477 1.076374 10 H 2.417756 3.253840 3.467870 2.708377 2.120077 11 H 2.571980 3.409248 4.106572 3.376713 2.128119 12 H 1.074583 2.120077 2.708377 3.467870 3.253840 13 H 3.376713 2.128119 1.073933 2.571980 3.409248 14 H 2.708377 2.120077 1.074583 2.417756 3.253840 15 H 3.467870 3.253840 2.417756 1.074583 2.120077 16 H 4.106572 3.409248 2.571980 1.073933 2.128119 6 7 8 9 10 6 C 0.000000 7 H 2.571980 0.000000 8 H 3.338235 2.425513 0.000000 9 H 2.106477 3.725776 3.133883 0.000000 10 H 1.074583 2.977815 4.019887 3.047979 0.000000 11 H 1.073933 2.552197 3.725776 2.425513 1.809169 12 H 2.417756 1.809169 3.047979 4.019887 2.191952 13 H 4.106572 4.247639 2.425513 3.725776 4.443859 14 H 3.467870 3.762125 3.047979 4.019887 3.371371 15 H 2.708377 4.443859 4.019887 3.047979 2.561540 16 H 3.376713 4.955416 3.725776 2.425513 3.762125 11 12 13 14 15 11 H 0.000000 12 H 2.977815 0.000000 13 H 4.955416 3.762125 0.000000 14 H 4.443859 2.561540 1.809169 0.000000 15 H 3.762125 3.371371 2.977815 2.191952 0.000000 16 H 4.247639 4.443859 2.552197 2.977815 1.809169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206418 1.070009 0.178277 2 6 0 0.000000 1.389799 -0.413767 3 6 0 -1.206418 1.070009 0.178277 4 6 0 -1.206418 -1.070009 0.178277 5 6 0 0.000000 -1.389799 -0.413767 6 6 0 1.206418 -1.070009 0.178277 7 1 0 2.123820 1.276099 -0.340600 8 1 0 0.000000 1.566942 -1.475464 9 1 0 0.000000 -1.566942 -1.475464 10 1 0 1.280770 -1.095976 1.249970 11 1 0 2.123820 -1.276099 -0.340600 12 1 0 1.280770 1.095976 1.249970 13 1 0 -2.123820 1.276099 -0.340600 14 1 0 -1.280770 1.095976 1.249970 15 1 0 -1.280770 -1.095976 1.249970 16 1 0 -2.123820 -1.276099 -0.340600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349504 3.7588006 2.3801935 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 228.8311552935 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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: H:\COMP_MODULE_3\1_5_Hexadiene_QST2_Boat_v2_kga08.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.602801994 A.U. after 1 cycles Convg = 0.3007D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16957 -11.16901 -11.16867 -11.16839 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09240 -1.03911 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77577 -0.72497 -0.66477 -0.62743 -0.61198 Alpha occ. eigenvalues -- -0.56338 -0.54071 -0.52283 -0.50450 -0.48521 Alpha occ. eigenvalues -- -0.47654 -0.31346 -0.29217 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26435 0.28733 0.30569 Alpha virt. eigenvalues -- 0.31835 0.34068 0.35695 0.37638 0.38683 Alpha virt. eigenvalues -- 0.38920 0.42532 0.43028 0.48108 0.53551 Alpha virt. eigenvalues -- 0.59317 0.63311 0.84112 0.87183 0.96817 Alpha virt. eigenvalues -- 0.96898 0.98626 1.00494 1.01010 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12972 1.16184 1.18650 Alpha virt. eigenvalues -- 1.25693 1.25776 1.31747 1.32578 1.32646 Alpha virt. eigenvalues -- 1.36827 1.37284 1.37373 1.40828 1.41327 Alpha virt. eigenvalues -- 1.43835 1.46684 1.47376 1.61216 1.78613 Alpha virt. eigenvalues -- 1.84893 1.86654 1.97398 2.11061 2.63498 Alpha virt. eigenvalues -- 2.69583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342189 0.439150 -0.105756 -0.020018 -0.032985 0.081161 2 C 0.439150 5.282117 0.439150 -0.032985 -0.086013 -0.032985 3 C -0.105756 0.439150 5.342189 0.081161 -0.032985 -0.020018 4 C -0.020018 -0.032985 0.081161 5.342189 0.439150 -0.105756 5 C -0.032985 -0.086013 -0.032985 0.439150 5.282117 0.439150 6 C 0.081161 -0.032985 -0.020018 -0.105756 0.439150 5.342189 7 H 0.392477 -0.044242 0.003246 0.000121 0.000417 -0.009500 8 H -0.043490 0.407750 -0.043490 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043490 0.407750 -0.043490 10 H -0.016293 -0.000074 0.000333 0.000913 -0.054347 0.395186 11 H -0.009500 0.000417 0.000121 0.003246 -0.044242 0.392477 12 H 0.395186 -0.054347 0.000913 0.000333 -0.000074 -0.016293 13 H 0.003246 -0.044242 0.392477 -0.009500 0.000417 0.000121 14 H 0.000913 -0.054347 0.395186 -0.016293 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016293 0.395186 -0.054347 0.000913 16 H 0.000121 0.000417 -0.009500 0.392477 -0.044242 0.003246 7 8 9 10 11 12 1 C 0.392477 -0.043490 0.000475 -0.016293 -0.009500 0.395186 2 C -0.044242 0.407750 -0.000293 -0.000074 0.000417 -0.054347 3 C 0.003246 -0.043490 0.000475 0.000333 0.000121 0.000913 4 C 0.000121 0.000475 -0.043490 0.000913 0.003246 0.000333 5 C 0.000417 -0.000293 0.407750 -0.054347 -0.044242 -0.000074 6 C -0.009500 0.000475 -0.043490 0.395186 0.392477 -0.016293 7 H 0.468254 -0.002369 -0.000007 0.000226 -0.000080 -0.023439 8 H -0.002369 0.469818 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469818 0.002375 -0.002369 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477504 -0.023439 -0.001579 11 H -0.000080 -0.000007 -0.002369 -0.023439 0.468254 0.000226 12 H -0.023439 0.002375 -0.000006 -0.001579 0.000226 0.477504 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001749 15 H -0.000004 -0.000006 0.002375 0.001749 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003246 0.000913 0.000333 0.000121 2 C -0.044242 -0.054347 -0.000074 0.000417 3 C 0.392477 0.395186 -0.016293 -0.009500 4 C -0.009500 -0.016293 0.395186 0.392477 5 C 0.000417 -0.000074 -0.054347 -0.044242 6 C 0.000121 0.000333 0.000913 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002369 10 H -0.000004 -0.000069 0.001749 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001749 -0.000069 -0.000004 13 H 0.468254 -0.023439 0.000226 -0.000080 14 H -0.023439 0.477504 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477504 -0.023439 16 H -0.000080 0.000226 -0.023439 0.468254 Mulliken atomic charges: 1 1 C -0.427207 2 C -0.219400 3 C -0.427207 4 C -0.427207 5 C -0.219400 6 C -0.427207 7 H 0.214989 8 H 0.208726 9 H 0.208726 10 H 0.217555 11 H 0.214989 12 H 0.217555 13 H 0.214989 14 H 0.217555 15 H 0.217555 16 H 0.214989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005337 2 C -0.010674 3 C 0.005337 4 C 0.005337 5 C -0.010674 6 C 0.005337 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064408 2 C -0.168917 3 C 0.064408 4 C 0.064408 5 C -0.168917 6 C 0.064408 7 H 0.004981 8 H 0.022839 9 H 0.022839 10 H 0.003649 11 H 0.004981 12 H 0.003649 13 H 0.004981 14 H 0.003649 15 H 0.003649 16 H 0.004981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073039 2 C -0.146078 3 C 0.073039 4 C 0.073039 5 C -0.146078 6 C 0.073039 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): = 587.7925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1574 Tot= 0.1574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7158 YY= -44.8275 ZZ= -36.1438 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1799 YY= -5.9318 ZZ= 2.7519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4140 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4341 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7777 YYYY= -435.1962 ZZZZ= -89.1499 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4828 XXZZ= -68.2344 YYZZ= -76.0066 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288311552935D+02 E-N=-9.960069130481D+02 KE= 2.312123121633D+02 Symmetry A1 KE= 7.439025255564D+01 Symmetry A2 KE= 3.974653564106D+01 Symmetry B1 KE= 4.104564815482D+01 Symmetry B2 KE= 7.602987581181D+01 Exact polarizability: 74.234 0.000 63.749 0.000 0.000 50.349 Approx polarizability: 74.159 0.000 59.560 0.000 0.000 47.611 Full mass-weighted force constant matrix: Low frequencies --- -839.3946 -4.1809 -0.0014 -0.0009 0.0007 9.8017 Low frequencies --- 10.1618 155.9489 382.1626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1552209 6.2434921 0.3272788 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000943 -0.5246380 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 -- -839.3946 155.9489 382.1626 Red. masses -- 8.4739 2.2271 5.4004 Frc consts -- 3.5177 0.0319 0.4647 IR Inten -- 1.6110 0.0000 0.0612 Raman Activ -- 26.9815 0.1947 42.1513 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 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 0.29 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 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 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 -0.29 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 -- 395.2022 441.9187 459.4613 Red. masses -- 4.5463 2.1426 2.1564 Frc consts -- 0.4184 0.2465 0.2682 IR Inten -- 0.0000 12.1866 0.0034 Raman Activ -- 21.0847 18.1835 1.8218 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2099 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 -0.13 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 -0.13 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 -0.13 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 -0.13 7 8 9 B2 A1 A1 Frequencies -- 460.4404 494.6506 858.9412 Red. masses -- 1.7197 1.8159 1.4352 Frc consts -- 0.2148 0.2618 0.6239 IR Inten -- 2.7920 0.0406 0.1254 Raman Activ -- 0.6286 8.1596 5.1337 Depolar (P) -- 0.7500 0.1999 0.7300 Depolar (U) -- 0.8571 0.3332 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 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 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -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 0.01 0.03 0.09 -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 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 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 -- 866.1181 872.2612 886.6788 Red. masses -- 1.2584 1.4568 1.0894 Frc consts -- 0.5562 0.6530 0.5046 IR Inten -- 16.4453 71.9373 6.8177 Raman Activ -- 1.1822 6.2565 0.5803 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 0.04 2 6 0.07 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 -0.04 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.04 5 6 0.07 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 0.04 7 1 0.06 -0.30 0.04 0.01 -0.38 -0.04 -0.07 -0.36 -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 -0.11 0.36 -0.03 -0.02 0.12 -0.02 0.18 -0.19 0.02 11 1 0.06 0.30 0.04 -0.01 -0.38 0.04 -0.07 0.36 -0.20 12 1 -0.11 -0.36 -0.03 0.02 0.12 0.02 0.18 0.19 0.02 13 1 0.06 0.30 -0.04 -0.01 -0.38 -0.04 -0.07 0.36 0.20 14 1 -0.11 0.36 0.03 -0.02 0.12 0.02 0.18 -0.19 -0.02 15 1 -0.11 -0.36 0.03 0.02 0.12 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.30 -0.04 0.01 -0.38 0.04 -0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.9333 1085.9433 1106.0522 Red. masses -- 1.2289 1.0425 1.8253 Frc consts -- 0.6981 0.7243 1.3157 IR Inten -- 0.0000 0.0000 2.6506 Raman Activ -- 0.7879 3.8615 7.1174 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0923 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 -0.16 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 0.16 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 -0.16 -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 0.16 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1120.0687 1131.4488 1160.9739 Red. masses -- 1.0766 1.9143 1.2641 Frc consts -- 0.7958 1.4439 1.0039 IR Inten -- 0.2045 26.2587 0.1528 Raman Activ -- 0.0001 0.1113 19.5246 Depolar (P) -- 0.7500 0.7500 0.3181 Depolar (U) -- 0.8571 0.8571 0.4827 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 -- 1162.6220 1188.8927 1198.6741 Red. masses -- 1.2215 1.2157 1.2360 Frc consts -- 0.9728 1.0124 1.0464 IR Inten -- 31.4038 0.0000 0.0000 Raman Activ -- 2.9653 5.2707 6.8851 Depolar (P) -- 0.7500 0.1501 0.7500 Depolar (U) -- 0.8571 0.2610 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 0.05 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -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 0.05 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 -0.05 -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 -0.05 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.2893 1396.9228 1403.4131 Red. masses -- 1.2692 1.4483 2.0921 Frc consts -- 1.1117 1.6651 2.4278 IR Inten -- 20.5786 3.5414 2.1092 Raman Activ -- 3.2858 7.0469 2.6174 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 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 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 -- 1418.0610 1423.8425 1583.0605 Red. masses -- 1.8741 1.3466 1.3345 Frc consts -- 2.2204 1.6085 1.9705 IR Inten -- 0.1074 0.0000 10.4212 Raman Activ -- 9.9019 8.8688 0.0191 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -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 A1 Frequencies -- 1599.7483 1671.4919 1687.2087 Red. masses -- 1.1981 1.2691 1.2401 Frc consts -- 1.8066 2.0891 2.0799 IR Inten -- 0.0000 0.5761 8.4470 Raman Activ -- 9.3256 3.5366 10.5105 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 -0.06 0.01 -0.04 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 0.00 -0.02 0.03 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.06 0.01 -0.04 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.06 -0.01 -0.04 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 0.16 -0.01 0.33 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 0.32 -0.07 -0.06 11 1 0.19 0.03 0.30 0.16 0.03 0.33 0.16 0.01 0.33 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 0.32 0.07 -0.06 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.16 -0.01 0.33 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.32 0.07 -0.06 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.32 -0.07 -0.06 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.16 0.01 0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.2923 1747.8855 3300.6854 Red. masses -- 1.5079 2.8563 1.0592 Frc consts -- 2.5293 5.1415 6.7991 IR Inten -- 0.0568 0.0000 0.0000 Raman Activ -- 23.4557 22.2872 25.8689 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 0.07 0.02 0.02 0.12 -0.02 0.03 0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 0.03 0.00 -0.02 4 6 0.07 0.02 -0.02 -0.12 0.02 0.03 -0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 -0.03 0.00 -0.02 7 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 0.02 0.00 0.40 11 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 0.25 -0.05 -0.15 12 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 -0.02 0.00 -0.40 13 1 -0.08 0.06 0.27 0.00 0.01 0.20 -0.25 0.05 -0.15 14 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 -0.02 0.00 0.40 15 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 0.02 0.00 -0.40 16 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.3672 3307.2081 3307.3474 Red. masses -- 1.0665 1.0811 1.0801 Frc consts -- 6.8484 6.9666 6.9611 IR Inten -- 0.0375 27.9115 31.2322 Raman Activ -- 18.8683 75.5197 4.1154 Depolar (P) -- 0.7500 0.7145 0.7500 Depolar (U) -- 0.8571 0.8335 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.24 -0.05 0.14 0.15 0.03 -0.09 -0.13 -0.02 0.08 8 1 0.00 0.08 -0.47 0.00 -0.11 0.64 0.00 -0.08 0.48 9 1 0.00 0.08 0.47 0.00 0.11 0.64 0.00 -0.08 -0.48 10 1 0.01 0.00 0.24 0.00 0.00 0.07 0.02 0.00 0.32 11 1 0.24 -0.05 -0.14 0.15 -0.03 -0.09 0.13 -0.02 -0.08 12 1 -0.01 0.00 -0.24 0.00 0.00 0.07 -0.02 0.00 -0.32 13 1 0.24 -0.05 0.14 -0.15 0.03 -0.09 0.13 -0.02 0.08 14 1 0.01 0.00 -0.24 0.00 0.00 0.07 0.02 0.00 -0.32 15 1 -0.01 0.00 0.24 0.00 0.00 0.07 -0.02 0.00 0.32 16 1 -0.24 -0.05 -0.14 -0.15 -0.03 -0.09 -0.13 -0.02 -0.08 37 38 39 B1 A1 A2 Frequencies -- 3315.6402 3322.8361 3378.5984 Red. masses -- 1.0558 1.0649 1.1147 Frc consts -- 6.8384 6.9273 7.4972 IR Inten -- 30.0721 1.2179 0.0000 Raman Activ -- 0.1016 361.6507 24.5482 Depolar (P) -- 0.7500 0.0806 0.7500 Depolar (U) -- 0.8571 0.1491 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 -0.28 -0.06 0.17 0.25 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.23 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 0.25 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 -0.25 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 -0.25 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3382.7314 3395.3650 3402.1778 Red. masses -- 1.1146 1.1139 1.1139 Frc consts -- 7.5146 7.5660 7.5966 IR Inten -- 1.8290 13.3173 39.6698 Raman Activ -- 35.8721 92.2556 100.1493 Depolar (P) -- 0.7500 0.7500 0.5789 Depolar (U) -- 0.8571 0.8571 0.7333 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 0.19 -0.32 -0.07 0.18 0.31 0.07 -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 -0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 12 1 0.03 0.00 0.29 0.03 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 14 1 -0.03 0.00 0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 15 1 0.03 0.00 -0.29 0.03 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.96272 480.13752 758.23297 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) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53495 3.75880 2.38019 1 imaginary frequencies ignored. Zero-point vibrational energy 398730.7 (Joules/Mol) 95.29892 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.38 549.85 568.61 635.82 661.06 (Kelvin) 662.47 711.69 1235.82 1246.15 1254.99 1275.73 1412.78 1562.43 1591.36 1611.53 1627.90 1670.38 1672.75 1710.55 1724.62 1754.28 2009.86 2019.20 2040.27 2048.59 2277.67 2301.68 2404.90 2427.51 2427.63 2514.81 4748.94 4749.93 4758.33 4758.53 4770.46 4780.81 4861.04 4866.99 4885.17 4894.97 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157494 Thermal correction to Enthalpy= 0.158438 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445308 Sum of electronic and thermal Enthalpies= -231.444364 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.829 21.549 73.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.052 15.587 8.926 Vibration 1 0.620 1.896 2.598 Vibration 2 0.752 1.508 1.031 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 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129008D-56 -56.889383 -130.992645 Total V=0 0.922850D+13 12.965131 29.853318 Vib (Bot) 0.647885D-69 -69.188502 -159.312413 Vib (Bot) 1 0.129795D+01 0.113259 0.260789 Vib (Bot) 2 0.472395D+00 -0.325695 -0.749939 Vib (Bot) 3 0.452579D+00 -0.344306 -0.792794 Vib (Bot) 4 0.390585D+00 -0.408284 -0.940109 Vib (Bot) 5 0.370355D+00 -0.431382 -0.993293 Vib (Bot) 6 0.369268D+00 -0.432658 -0.996232 Vib (Bot) 7 0.333835D+00 -0.476468 -1.097108 Vib (V=0) 0.463460D+01 0.666012 1.533550 Vib (V=0) 1 0.189093D+01 0.276675 0.637068 Vib (V=0) 2 0.118786D+01 0.074767 0.172157 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113447D+01 0.054794 0.126169 Vib (V=0) 5 0.112222D+01 0.050080 0.115313 Vib (V=0) 6 0.112158D+01 0.049829 0.114737 Vib (V=0) 7 0.110120D+01 0.041868 0.096404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681274D+05 4.833322 11.129135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018333 -0.000285069 0.000039175 2 6 0.000007930 0.000130121 -0.000029110 3 6 0.000006794 -0.000280709 0.000065507 4 6 -0.000032230 -0.000268252 0.000100683 5 6 0.000015627 0.000127664 -0.000036048 6 6 -0.000057357 -0.000272611 0.000074352 7 1 -0.000010525 -0.000036739 0.000023537 8 1 -0.000009635 0.000010927 0.000007386 9 1 0.000011030 0.000004330 -0.000011242 10 1 0.000063623 0.000251016 -0.000040647 11 1 0.000010383 -0.000043413 0.000004690 12 1 0.000042591 0.000257730 -0.000021689 13 1 -0.000017823 -0.000038005 0.000015889 14 1 -0.000018095 0.000247201 -0.000085283 15 1 0.000002937 0.000240487 -0.000104242 16 1 0.000003085 -0.000044680 -0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285069 RMS 0.000116516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253841 RMS 0.000058116 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07799 0.00294 0.00917 0.01564 0.01654 Eigenvalues --- 0.01702 0.03079 0.03119 0.03763 0.03993 Eigenvalues --- 0.04923 0.04995 0.05486 0.05884 0.06445 Eigenvalues --- 0.06455 0.06620 0.06643 0.06913 0.07537 Eigenvalues --- 0.08519 0.08744 0.10158 0.13076 0.13199 Eigenvalues --- 0.14249 0.16305 0.22101 0.38571 0.38610 Eigenvalues --- 0.38962 0.39026 0.39209 0.39569 0.39752 Eigenvalues --- 0.39791 0.39852 0.40137 0.40235 0.48034 Eigenvalues --- 0.48524 0.577941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14992 0.00162 0.00367 -0.14992 0.00000 R6 R7 R8 R9 R10 1 0.55519 -0.00162 -0.00367 -0.14992 -0.00367 R11 R12 R13 R14 R15 1 -0.00162 0.14992 0.00000 0.00367 0.00162 R16 A1 A2 A3 A4 1 -0.55519 -0.04026 -0.04812 -0.01236 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09564 0.04026 0.04812 A10 A11 A12 A13 A14 1 -0.00088 -0.10171 0.01236 -0.09564 -0.10171 A15 A16 A17 A18 A19 1 -0.00088 0.04812 0.04026 0.01236 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04812 -0.04026 -0.01236 A25 A26 A27 A28 A29 1 0.09564 0.00088 0.10171 0.09564 0.10171 A30 D1 D2 D3 D4 1 0.00088 0.09740 0.09369 -0.11374 -0.11744 D5 D6 D7 D8 D9 1 0.04825 0.09740 -0.11374 0.04454 0.09369 D10 D11 D12 D13 D14 1 -0.11744 0.00000 0.00483 -0.00580 0.00580 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00483 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04825 -0.04454 0.11374 0.11744 -0.09740 D25 D26 D27 D28 D29 1 -0.09369 0.11374 -0.09740 0.11744 -0.09369 D30 D31 D32 D33 D34 1 0.04825 0.04454 0.00000 0.00483 -0.00580 D35 D36 D37 D38 D39 1 0.00580 0.01063 0.00000 -0.00483 0.00000 D40 D41 D42 1 -0.01063 -0.04825 -0.04454 Angle between quadratic step and forces= 44.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021498 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00006 0.00000 0.00011 0.00011 2.61055 R2 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R3 2.03067 -0.00025 0.00000 -0.00063 -0.00063 2.03003 R4 2.61044 0.00006 0.00000 0.00011 0.00011 2.61055 R5 2.03405 0.00001 0.00000 -0.00001 -0.00001 2.03404 R6 4.04405 0.00001 0.00000 -0.00006 -0.00006 4.04398 R7 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R8 2.03067 -0.00025 0.00000 -0.00063 -0.00063 2.03003 R9 2.61044 0.00006 0.00000 0.00011 0.00011 2.61055 R10 2.03067 -0.00025 0.00000 -0.00063 -0.00063 2.03003 R11 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R12 2.61044 0.00006 0.00000 0.00011 0.00011 2.61055 R13 2.03405 0.00001 0.00000 -0.00001 -0.00001 2.03404 R14 2.03067 -0.00025 0.00000 -0.00063 -0.00063 2.03003 R15 2.02944 -0.00001 0.00000 0.00000 0.00000 2.02944 R16 4.04405 0.00001 0.00000 -0.00006 -0.00006 4.04398 A1 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A2 2.07404 0.00002 0.00000 0.00035 0.00035 2.07439 A3 2.00216 -0.00003 0.00000 -0.00051 -0.00051 2.00165 A4 2.12403 -0.00004 0.00000 -0.00024 -0.00024 2.12379 A5 2.04974 0.00002 0.00000 0.00015 0.00015 2.04989 A6 2.04974 0.00002 0.00000 0.00015 0.00015 2.04989 A7 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A9 2.07404 0.00002 0.00000 0.00035 0.00035 2.07439 A10 1.76390 0.00000 0.00000 0.00016 0.00016 1.76406 A11 1.59496 0.00001 0.00000 0.00016 0.00016 1.59512 A12 2.00216 -0.00003 0.00000 -0.00051 -0.00051 2.00165 A13 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A14 1.59496 0.00001 0.00000 0.00016 0.00016 1.59512 A15 1.76390 0.00000 0.00000 0.00016 0.00016 1.76406 A16 2.07404 0.00002 0.00000 0.00035 0.00035 2.07439 A17 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A18 2.00216 -0.00003 0.00000 -0.00051 -0.00051 2.00165 A19 2.12403 -0.00004 0.00000 -0.00024 -0.00024 2.12379 A20 2.04974 0.00002 0.00000 0.00015 0.00015 2.04989 A21 2.04974 0.00002 0.00000 0.00015 0.00015 2.04989 A22 2.07404 0.00002 0.00000 0.00035 0.00035 2.07439 A23 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A24 2.00216 -0.00003 0.00000 -0.00051 -0.00051 2.00165 A25 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A26 1.76390 0.00000 0.00000 0.00016 0.00016 1.76406 A27 1.59496 0.00001 0.00000 0.00016 0.00016 1.59512 A28 1.80442 0.00000 0.00000 0.00000 0.00000 1.80442 A29 1.59496 0.00001 0.00000 0.00016 0.00016 1.59512 A30 1.76390 0.00000 0.00000 0.00016 0.00016 1.76406 D1 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D2 0.30370 0.00001 0.00000 0.00009 0.00009 0.30379 D3 -0.60082 -0.00001 0.00000 -0.00018 -0.00018 -0.60100 D4 2.91445 -0.00002 0.00000 -0.00042 -0.00042 2.91404 D5 -1.13002 -0.00002 0.00000 -0.00013 -0.00013 -1.13015 D6 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D7 0.60082 0.00001 0.00000 0.00018 0.00018 0.60100 D8 1.63790 0.00000 0.00000 0.00011 0.00011 1.63801 D9 -0.30370 -0.00001 0.00000 -0.00009 -0.00009 -0.30379 D10 -2.91445 0.00002 0.00000 0.00042 0.00042 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09628 0.00003 0.00000 0.00041 0.00041 2.09669 D13 -2.17064 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D14 2.17064 0.00000 0.00000 0.00006 0.00006 2.17070 D15 -2.01627 0.00003 0.00000 0.00047 0.00047 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09628 -0.00003 0.00000 -0.00041 -0.00041 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01627 -0.00003 0.00000 -0.00047 -0.00047 2.01580 D20 1.13002 0.00002 0.00000 0.00013 0.00013 1.13015 D21 -1.63790 0.00000 0.00000 -0.00011 -0.00011 -1.63801 D22 -0.60082 -0.00001 0.00000 -0.00018 -0.00018 -0.60100 D23 2.91445 -0.00002 0.00000 -0.00042 -0.00042 2.91404 D24 3.07161 0.00002 0.00000 0.00033 0.00033 3.07194 D25 0.30370 0.00001 0.00000 0.00009 0.00009 0.30379 D26 0.60082 0.00001 0.00000 0.00018 0.00018 0.60100 D27 -3.07161 -0.00002 0.00000 -0.00033 -0.00033 -3.07194 D28 -2.91445 0.00002 0.00000 0.00042 0.00042 -2.91404 D29 -0.30370 -0.00001 0.00000 -0.00009 -0.00009 -0.30379 D30 1.13002 0.00002 0.00000 0.00013 0.00013 1.13015 D31 -1.63790 0.00000 0.00000 -0.00011 -0.00011 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09628 -0.00003 0.00000 -0.00041 -0.00041 -2.09669 D34 2.17064 0.00000 0.00000 0.00006 0.00006 2.17070 D35 -2.17064 0.00000 0.00000 -0.00006 -0.00006 -2.17070 D36 2.01627 -0.00003 0.00000 -0.00047 -0.00047 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09628 0.00003 0.00000 0.00041 0.00041 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01627 0.00003 0.00000 0.00047 0.00047 -2.01580 D41 -1.13002 -0.00002 0.00000 -0.00013 -0.00013 -1.13015 D42 1.63790 0.00000 0.00000 0.00011 0.00011 1.63801 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-4.965290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0746 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.3814 -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) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0746 -DE/DX = -0.0003 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0746 -DE/DX = -0.0003 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0746 -DE/DX = -0.0003 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.14 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6398 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8336 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.7155 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.698 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4415 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4415 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3854 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6398 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8336 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0638 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3847 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.7155 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3854 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3847 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0638 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8336 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6398 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.7155 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.698 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4415 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4415 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8336 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6398 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.7155 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3854 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0638 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3847 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3854 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3847 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0638 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 175.9904 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4006 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4244 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9858 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7453 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.9904 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4244 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8445 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4006 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9858 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.108 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3685 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3685 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.5236 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.108 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5236 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7453 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8445 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4244 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9858 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 175.9904 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4006 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4244 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.9904 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9858 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4006 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7453 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8445 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.108 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3685 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3685 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5236 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.108 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.5236 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7453 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||1_5_Hexadiene_QST2_Boa t_v2_kga08||0,1|C,1.0003622983,0.7058738813,2.5167445895|C,-0.00547763 46,1.2079337885,1.7139690151|C,-0.6535674669,0.4189276174,0.7835521325 |C,0.8930911161,-0.074805017,-0.6106322943|C,2.0034263431,0.5666407041 ,-0.0968912947|C,2.5470208813,0.2121412468,1.1225601626|H,1.5260576092 ,1.3636170142,3.1833406763|H,-0.039809856,2.2741121095,1.5702153298|H, 2.2251471764,1.5510803978,-0.4714555707|H,2.5221777947,-0.8199701677,1 .4206505077|H,3.370611602,0.7747886119,1.5206282461|H,0.9379844807,-0. 3142554954,2.8486693812|H,-1.3855768279,0.8584670127,0.1321694899|H,-0 .8178773261,-0.6188863182,1.0086599062|H,0.7663159879,-1.1246009905,-0 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:59:37 2011.