Entering Link 1 = C:\G03W\l1.exe PID= 816. 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 14-Feb-2011 ****************************************** %chk=boatTSopt2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # 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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 9 B10 4 A9 1 D8 0 H 11 B11 9 A10 4 D9 0 H 11 B12 9 A11 4 D10 0 C 7 B13 1 A12 4 D11 0 H 14 B14 7 A13 1 D12 0 H 14 B15 7 A14 1 D13 0 Variables: B1 1.09797 B2 1.09972 B3 1.54814 B4 1.09972 B5 1.09797 B6 1.50423 B7 1.09187 B8 1.50423 B9 1.09187 B10 1.3335 B11 1.0885 B12 1.08685 B13 1.3335 B14 1.0885 B15 1.08685 A1 106.65285 A2 112.91695 A3 111.41676 A4 112.91695 A5 100. A6 115.72207 A7 100. A8 115.72207 A9 125.29045 A10 121.65044 A11 121.87037 A12 125.29045 A13 121.65044 A14 121.87037 D1 -122.70078 D2 120.00196 D3 0. D4 120.41286 D5 60.61441 D6 0. D7 -60.61441 D8 118.60368 D9 0.70403 D10 -179.57787 D11 -118.60368 D12 -0.70403 D13 179.57787 -------- boat TS2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 5 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 9 B10 7 A9 1 D8 0 H 1 B11 3 A10 2 D9 0 H 1 B12 2 A11 12 D10 0 C 11 B13 12 A12 13 D11 0 H 14 B14 11 A13 9 D12 0 H 1 B15 13 A14 12 D13 0 Variables: B1 1.0885 B2 1.08685 B3 3.36445 B4 1.08685 B5 1.0885 B6 1.3335 B7 1.09187 B8 1.3335 B9 1.09187 B10 1.50423 B11 3.9252 B12 4.31554 B13 1.54814 B14 1.09797 B15 3.2731 A1 116.47863 A2 98.03661 A3 98.03661 A4 112.01352 A5 60.97742 A6 118.98299 A7 60.97742 A8 118.98299 A9 80. A10 140.55471 A11 107.83461 A12 112.91695 A13 112.91695 A14 32.56593 D1 119.55348 D2 0. D3 -122.87308 D4 -122.1051 D5 80.60229 D6 0. D7 -80.60229 D8 -124.96293 D9 124.52338 D10 -14.94304 D11 -122.70078 D12 120.41286 D13 115.18387 Iteration 1 RMS(Cart)= 0.09358214 RMS(Int)= 0.24290399 Iteration 2 RMS(Cart)= 0.05382799 RMS(Int)= 0.18007545 Iteration 3 RMS(Cart)= 0.05563111 RMS(Int)= 0.12696718 Iteration 4 RMS(Cart)= 0.06148781 RMS(Int)= 0.08232194 Iteration 5 RMS(Cart)= 0.05330398 RMS(Int)= 0.04489981 Iteration 6 RMS(Cart)= 0.04585533 RMS(Int)= 0.01937645 Iteration 7 RMS(Cart)= 0.01002198 RMS(Int)= 0.01788725 Iteration 8 RMS(Cart)= 0.00007484 RMS(Int)= 0.01788715 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R3 R(1,4) 2.4563 1.5481 3.3645 estimate D2E/DX2 ! ! R4 R(1,7) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R6 R(4,6) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R7 R(4,9) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,14) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R10 R(9,10) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R11 R(9,11) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R12 R(11,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R13 R(11,13) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R14 R(14,15) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(14,16) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(11,14) 2.4563 3.3645 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0708 106.6529 116.4786 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.0726 112.917 112.0135 estimate D2E/DX2 ! ! A3 A(2,1,7) 119.3397 113.0522 121.6504 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.7808 111.4168 98.0366 estimate D2E/DX2 ! ! A5 A(3,1,7) 120.8717 112.9069 121.8704 estimate D2E/DX2 ! ! A6 A(4,1,7) 80.6813 100.0 60.9774 estimate D2E/DX2 ! ! A7 A(1,4,5) 103.7808 111.4168 98.0366 estimate D2E/DX2 ! ! A8 A(1,4,6) 112.0726 112.917 112.0135 estimate D2E/DX2 ! ! A9 A(1,4,9) 80.6813 100.0 60.9774 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.0708 106.6529 116.4786 estimate D2E/DX2 ! ! A11 A(5,4,9) 120.8717 112.9069 121.8704 estimate D2E/DX2 ! ! A12 A(6,4,9) 119.3397 113.0522 121.6504 estimate D2E/DX2 ! ! A13 A(1,7,8) 117.3763 115.7221 118.983 estimate D2E/DX2 ! ! A14 A(1,7,14) 125.2432 125.2904 125.2904 estimate D2E/DX2 ! ! A15 A(8,7,14) 117.3763 118.983 115.7221 estimate D2E/DX2 ! ! A16 A(4,9,10) 117.3763 115.7221 118.983 estimate D2E/DX2 ! ! A17 A(4,9,11) 125.2432 125.2904 125.2904 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.3763 118.983 115.7221 estimate D2E/DX2 ! ! A19 A(9,11,12) 119.3397 121.6504 113.0522 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.8717 121.8704 112.9069 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.0708 116.4786 106.6529 estimate D2E/DX2 ! ! A22 A(7,14,15) 119.3397 121.6504 113.0522 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.8717 121.8704 112.9069 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.0708 116.4786 106.6529 estimate D2E/DX2 ! ! A25 A(9,11,14) 80.6813 60.9774 100.0 estimate D2E/DX2 ! ! A26 A(12,11,14) 112.0726 112.0135 112.917 estimate D2E/DX2 ! ! A27 A(13,11,14) 103.7808 98.0366 111.4168 estimate D2E/DX2 ! ! A28 A(7,14,11) 80.6813 60.9774 100.0 estimate D2E/DX2 ! ! A29 A(11,14,15) 112.0726 112.0135 112.917 estimate D2E/DX2 ! ! A30 A(11,14,16) 103.7808 98.0366 111.4168 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 122.3338 120.002 122.8731 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -117.987 -120.4129 -115.0218 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -122.3338 -120.002 -122.8731 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 119.6793 119.5852 122.1051 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -119.6793 -119.5852 -122.1051 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 117.987 120.4129 115.0218 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -179.0798 -179.0706 179.8987 estimate D2E/DX2 ! ! D11 D(2,1,7,14) 1.6849 1.7113 0.704 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -29.7906 -57.8775 -0.3831 estimate D2E/DX2 ! ! D13 D(3,1,7,14) 150.9742 122.9044 -179.5779 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 70.7623 60.6144 80.6023 estimate D2E/DX2 ! ! D15 D(4,1,7,14) -108.4729 -118.6037 -98.5924 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -70.7623 -60.6144 -80.6023 estimate D2E/DX2 ! ! D17 D(1,4,9,11) 108.4729 118.6037 98.5924 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 29.7906 57.8775 0.3831 estimate D2E/DX2 ! ! D19 D(5,4,9,11) -150.9742 -122.9044 179.5779 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 179.0798 179.0706 -179.8987 estimate D2E/DX2 ! ! D21 D(6,4,9,11) -1.6849 -1.7113 -0.704 estimate D2E/DX2 ! ! D22 D(1,7,14,15) -1.6849 -0.704 -1.7113 estimate D2E/DX2 ! ! D23 D(1,7,14,16) -150.9742 179.5779 -122.9044 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.0798 -179.8987 179.0706 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 29.7906 0.3831 57.8775 estimate D2E/DX2 ! ! D26 D(4,9,11,12) 1.6849 0.704 1.7113 estimate D2E/DX2 ! ! D27 D(4,9,11,13) 150.9742 -179.5779 122.9044 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.0798 179.8987 -179.0706 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -29.7906 -0.3831 -57.8775 estimate D2E/DX2 ! ! D30 D(1,7,14,11) 108.4729 98.5924 118.6037 estimate D2E/DX2 ! ! D31 D(8,7,14,11) -70.7623 -80.6023 -60.6144 estimate D2E/DX2 ! ! D32 D(4,9,11,14) -108.4729 -98.5924 -118.6037 estimate D2E/DX2 ! ! D33 D(10,9,11,14) 70.7623 80.6023 60.6144 estimate D2E/DX2 ! ! D34 D(9,11,14,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D35 D(9,11,14,15) 117.987 115.0218 120.4129 estimate D2E/DX2 ! ! D36 D(9,11,14,16) -119.6793 -122.1051 -119.5852 estimate D2E/DX2 ! ! D37 D(12,11,14,7) -117.987 -115.0218 -120.4129 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 122.3338 122.8731 120.002 estimate D2E/DX2 ! ! D40 D(13,11,14,7) 119.6793 122.1051 119.5852 estimate D2E/DX2 ! ! D41 D(13,11,14,15) -122.3338 -122.8731 -120.002 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 0.0 0.0 0.0 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 0.273537 -0.344474 0.130890 2 1 0 0.247477 -0.342159 1.223808 3 1 0 1.283297 -0.235518 -0.273809 4 6 0 -0.948740 1.559362 -0.825583 5 1 0 -0.198164 2.072025 -1.433102 6 1 0 -1.383653 2.198511 -0.052606 7 6 0 -0.726215 -1.050503 -0.586876 8 1 0 -0.660650 -1.044337 -1.676754 9 6 0 -1.719840 0.497181 -1.364421 10 1 0 -1.259623 -0.111369 -2.145471 11 6 0 -3.035222 0.152766 -0.959059 12 1 0 -3.532410 0.749933 -0.190066 13 1 0 -3.734456 -0.311956 -1.659325 14 6 0 -1.812945 -1.751069 -0.002586 15 1 0 -1.901280 -1.790737 1.086348 16 1 0 -2.252996 -2.619499 -0.500033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093231 0.000000 3 H 1.093283 1.824049 0.000000 4 C 2.456296 3.040842 2.916854 0.000000 5 H 2.916854 3.617465 2.977153 1.093283 0.000000 6 H 3.040842 3.277929 3.617465 1.093231 1.824049 7 C 1.418862 2.174489 2.190970 2.630189 3.277974 8 H 2.151765 3.119457 2.530094 2.754403 3.159900 9 C 2.630189 3.357642 3.277974 1.418862 2.190970 10 H 2.754403 3.698196 3.159900 2.151765 2.530094 11 C 3.518967 3.973157 4.389754 2.519868 3.457914 12 H 3.973157 4.180819 4.916214 2.781080 3.796086 13 H 4.389754 4.916214 5.206087 3.457914 4.270821 14 C 2.519868 2.781080 3.457914 3.518967 4.389754 15 H 2.781080 2.595078 3.796086 3.973157 4.916214 16 H 3.457914 3.796086 4.270821 4.389754 5.206087 6 7 8 9 10 6 H 0.000000 7 C 3.357642 0.000000 8 H 3.698196 1.091866 0.000000 9 C 2.174489 1.996796 1.896237 0.000000 10 H 3.119457 1.896237 1.203700 1.091866 0.000000 11 C 2.781080 2.630189 2.754403 1.418862 2.151765 12 H 2.595078 3.357642 3.698196 2.174489 3.119457 13 H 3.796086 3.277974 3.159900 2.190970 2.530094 14 C 3.973157 1.418862 2.151765 2.630189 2.754403 15 H 4.180819 2.174489 3.119457 3.357642 3.698196 16 H 4.916214 2.190970 2.530094 3.277974 3.159900 11 12 13 14 15 11 C 0.000000 12 H 1.093231 0.000000 13 H 1.093283 1.824049 0.000000 14 C 2.456296 3.040842 2.916854 0.000000 15 H 3.040842 3.277929 3.617465 1.093231 0.000000 16 H 2.916854 3.617465 2.977153 1.093283 1.824049 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 1.259934 -1.228148 0.194305 2 1 0 1.297539 -1.638965 1.206713 3 1 0 2.135410 -1.488576 -0.406516 4 6 0 1.259934 1.228148 0.194305 5 1 0 2.135410 1.488576 -0.406516 6 1 0 1.297539 1.638965 1.206713 7 6 0 0.000000 -0.998398 -0.416392 8 1 0 0.000000 -0.601850 -1.433703 9 6 0 0.000000 0.998398 -0.416392 10 1 0 0.000000 0.601850 -1.433703 11 6 0 -1.259934 1.228148 0.194305 12 1 0 -1.297539 1.638965 1.206713 13 1 0 -2.135410 1.488576 -0.406516 14 6 0 -1.259934 -1.228148 0.194305 15 1 0 -1.297539 -1.638965 1.206713 16 1 0 -2.135410 -1.488576 -0.406516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2822125 3.7865373 2.3163159 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 226.4639894307 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) = -231.414745468 A.U. after 11 cycles Convg = 0.4797D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17904 -11.17802 -11.17689 -11.17652 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10852 -1.01520 -0.92281 -0.87827 Alpha occ. eigenvalues -- -0.82533 -0.70972 -0.66420 -0.60744 -0.60205 Alpha occ. eigenvalues -- -0.56709 -0.53999 -0.53475 -0.51167 -0.48759 Alpha occ. eigenvalues -- -0.44059 -0.26324 -0.25381 Alpha virt. eigenvalues -- 0.09383 0.11095 0.23669 0.29294 0.30368 Alpha virt. eigenvalues -- 0.31649 0.34692 0.34782 0.35827 0.35950 Alpha virt. eigenvalues -- 0.36743 0.39197 0.49043 0.50456 0.54145 Alpha virt. eigenvalues -- 0.58124 0.62194 0.83045 0.86463 0.94828 Alpha virt. eigenvalues -- 0.97384 0.97811 1.02931 1.04013 1.04054 Alpha virt. eigenvalues -- 1.04531 1.04757 1.10760 1.14796 1.21608 Alpha virt. eigenvalues -- 1.24730 1.24818 1.25174 1.30220 1.30917 Alpha virt. eigenvalues -- 1.34838 1.34970 1.35671 1.35679 1.36930 Alpha virt. eigenvalues -- 1.43301 1.45598 1.59663 1.61475 1.76032 Alpha virt. eigenvalues -- 1.76558 1.76802 2.05913 2.11111 2.31726 Alpha virt. eigenvalues -- 2.94970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257704 0.392771 0.389072 0.034735 -0.001276 -0.000569 2 H 0.392771 0.474434 -0.026051 -0.000569 0.000008 -0.000151 3 H 0.389072 -0.026051 0.470740 -0.001276 -0.000104 0.000008 4 C 0.034735 -0.000569 -0.001276 5.257704 0.389072 0.392771 5 H -0.001276 0.000008 -0.000104 0.389072 0.470740 -0.026051 6 H -0.000569 -0.000151 0.000008 0.392771 -0.026051 0.474434 7 C 0.466051 -0.052107 -0.047372 -0.054572 0.000636 0.001055 8 H -0.045239 0.002070 -0.001334 0.002277 0.000146 -0.000107 9 C -0.054572 0.001055 0.000636 0.466051 -0.047372 -0.052107 10 H 0.002277 -0.000107 0.000146 -0.045239 -0.001334 0.002070 11 C -0.003837 0.000114 -0.000017 -0.071086 0.001846 0.000242 12 H 0.000114 -0.000015 0.000001 0.000242 0.000009 0.001593 13 H -0.000017 0.000001 0.000000 0.001846 -0.000048 0.000009 14 C -0.071086 0.000242 0.001846 -0.003837 -0.000017 0.000114 15 H 0.000242 0.001593 0.000009 0.000114 0.000001 -0.000015 16 H 0.001846 0.000009 -0.000048 -0.000017 0.000000 0.000001 7 8 9 10 11 12 1 C 0.466051 -0.045239 -0.054572 0.002277 -0.003837 0.000114 2 H -0.052107 0.002070 0.001055 -0.000107 0.000114 -0.000015 3 H -0.047372 -0.001334 0.000636 0.000146 -0.000017 0.000001 4 C -0.054572 0.002277 0.466051 -0.045239 -0.071086 0.000242 5 H 0.000636 0.000146 -0.047372 -0.001334 0.001846 0.000009 6 H 0.001055 -0.000107 -0.052107 0.002070 0.000242 0.001593 7 C 5.855221 0.424447 -0.509200 -0.053892 -0.054572 0.001055 8 H 0.424447 0.505264 -0.053892 -0.030946 0.002277 -0.000107 9 C -0.509200 -0.053892 5.855221 0.424447 0.466051 -0.052107 10 H -0.053892 -0.030946 0.424447 0.505264 -0.045239 0.002070 11 C -0.054572 0.002277 0.466051 -0.045239 5.257704 0.392771 12 H 0.001055 -0.000107 -0.052107 0.002070 0.392771 0.474434 13 H 0.000636 0.000146 -0.047372 -0.001334 0.389072 -0.026051 14 C 0.466051 -0.045239 -0.054572 0.002277 0.034735 -0.000569 15 H -0.052107 0.002070 0.001055 -0.000107 -0.000569 -0.000151 16 H -0.047372 -0.001334 0.000636 0.000146 -0.001276 0.000008 13 14 15 16 1 C -0.000017 -0.071086 0.000242 0.001846 2 H 0.000001 0.000242 0.001593 0.000009 3 H 0.000000 0.001846 0.000009 -0.000048 4 C 0.001846 -0.003837 0.000114 -0.000017 5 H -0.000048 -0.000017 0.000001 0.000000 6 H 0.000009 0.000114 -0.000015 0.000001 7 C 0.000636 0.466051 -0.052107 -0.047372 8 H 0.000146 -0.045239 0.002070 -0.001334 9 C -0.047372 -0.054572 0.001055 0.000636 10 H -0.001334 0.002277 -0.000107 0.000146 11 C 0.389072 0.034735 -0.000569 -0.001276 12 H -0.026051 -0.000569 -0.000151 0.000008 13 H 0.470740 -0.001276 0.000008 -0.000104 14 C -0.001276 5.257704 0.392771 0.389072 15 H 0.000008 0.392771 0.474434 -0.026051 16 H -0.000104 0.389072 -0.026051 0.470740 Mulliken atomic charges: 1 1 C -0.368217 2 H 0.206702 3 H 0.213744 4 C -0.368217 5 H 0.213744 6 H 0.206702 7 C -0.343958 8 H 0.239499 9 C -0.343958 10 H 0.239499 11 C -0.368217 12 H 0.206702 13 H 0.213744 14 C -0.368217 15 H 0.206702 16 H 0.213744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052229 2 H 0.000000 3 H 0.000000 4 C 0.052229 5 H 0.000000 6 H 0.000000 7 C -0.104459 8 H 0.000000 9 C -0.104459 10 H 0.000000 11 C 0.052229 12 H 0.000000 13 H 0.000000 14 C 0.052229 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.1874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3798 Tot= 0.3798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0303 YY= -42.7952 ZZ= -36.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9060 YY= -3.8589 ZZ= 1.9528 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2385 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4587 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7459 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5664 YYYY= -427.7941 ZZZZ= -91.5187 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0324 XXZZ= -72.5082 YYZZ= -77.0205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264639894307D+02 E-N=-9.905873744748D+02 KE= 2.308188815116D+02 Symmetry A1 KE= 7.409953757416D+01 Symmetry A2 KE= 3.948592603203D+01 Symmetry B1 KE= 4.080020073067D+01 Symmetry B2 KE= 7.643321717471D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023730607 -0.033544272 -0.009351332 2 1 -0.006067852 0.003738335 -0.013436144 3 1 -0.018682990 0.009945806 -0.004757721 4 6 -0.034229836 -0.017190532 -0.017567333 5 1 0.000085174 -0.019287736 0.009929000 6 1 0.005027786 -0.013544379 -0.004753433 7 6 0.076652438 -0.121600506 0.083226605 8 1 0.033981783 -0.054701839 0.045258796 9 6 -0.087361494 0.133869778 -0.045119826 10 1 -0.042582254 0.064555324 -0.014655144 11 6 0.030138292 0.026203042 -0.013449580 12 1 0.011070981 -0.009470377 -0.004366838 13 1 0.016926939 -0.007933913 0.011006400 14 6 0.040637522 0.009849303 -0.005233579 15 1 -0.000024657 0.007812337 -0.013049549 16 1 -0.001841225 0.021299629 -0.003680321 ------------------------------------------------------------------- Cartesian Forces: Max 0.133869778 RMS 0.040176610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101409176 RMS 0.036807496 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 --- 0.05060 0.01779 0.01839 0.01840 0.03198 Eigenvalues --- 0.03253 0.03709 0.03854 0.04984 0.04984 Eigenvalues --- 0.05023 0.00732 0.05110 0.06020 0.07401 Eigenvalues --- 0.07568 0.07667 0.08142 0.08360 0.08823 Eigenvalues --- 0.08823 0.10054 0.10185 0.12551 0.15994 Eigenvalues --- 0.15999 0.17460 0.21946 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34442 Eigenvalues --- 0.34442 0.34598 0.34598 0.38203 0.40614 Eigenvalues --- 0.41932 0.426321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00301 -0.00408 0.57851 -0.05452 -0.00408 R6 R7 R8 R9 R10 1 -0.00301 -0.05452 0.00000 0.05452 0.00000 R11 R12 R13 R14 R15 1 0.05452 0.00301 0.00408 0.00301 0.00408 R16 A1 A2 A3 A4 1 -0.57851 0.02789 0.00017 0.02433 -0.03997 A5 A6 A7 A8 A9 1 0.02572 -0.11266 -0.03997 0.00017 -0.11266 A10 A11 A12 A13 A14 1 0.02789 0.02572 0.02433 0.00952 0.00000 A15 A16 A17 A18 A19 1 -0.00952 0.00952 0.00000 -0.00952 -0.02433 A20 A21 A22 A23 A24 1 -0.02572 -0.02789 -0.02433 -0.02572 -0.02789 A25 A26 A27 A28 A29 1 0.11266 -0.00017 0.03997 0.11266 -0.00017 A30 D1 D2 D3 D4 1 0.03997 0.00844 0.00000 0.01564 0.00000 D5 D6 D7 D8 D9 1 -0.00844 0.00720 -0.00720 -0.01564 0.00000 D10 D11 D12 D13 D14 1 -0.00444 -0.00437 0.16839 0.16845 0.05527 D15 D16 D17 D18 D19 1 0.05534 -0.05527 -0.05534 -0.16839 -0.16845 D20 D21 D22 D23 D24 1 0.00444 0.00437 -0.00437 0.16845 -0.00444 D25 D26 D27 D28 D29 1 0.16839 0.00437 -0.16845 0.00444 -0.16839 D30 D31 D32 D33 D34 1 0.05534 0.05527 -0.05534 -0.05527 0.00000 D35 D36 D37 D38 D39 1 0.01564 0.00720 -0.01564 0.00000 -0.00844 D40 D41 D42 1 -0.00720 0.00844 0.00000 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.05060 2 R2 -0.00408 -0.00408 0.00000 0.01779 3 R3 0.57851 0.57851 0.03471 0.01839 4 R4 -0.05452 -0.05452 0.00000 0.01840 5 R5 -0.00408 -0.00408 0.07034 0.03198 6 R6 -0.00301 -0.00301 0.00000 0.03253 7 R7 -0.05452 -0.05452 0.00000 0.03709 8 R8 0.00000 0.00000 0.07171 0.03854 9 R9 0.05452 0.05452 0.00000 0.04984 10 R10 0.00000 0.00000 -0.00831 0.04984 11 R11 0.05452 0.05452 0.00000 0.05023 12 R12 0.00301 0.00301 0.00000 0.00732 13 R13 0.00408 0.00408 0.00000 0.05110 14 R14 0.00301 0.00301 0.00000 0.06020 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57851 -0.57851 -0.00411 0.07568 17 A1 0.02789 0.02789 0.00000 0.07667 18 A2 0.00017 0.00017 0.00000 0.08142 19 A3 0.02433 0.02433 -0.00665 0.08360 20 A4 -0.03997 -0.03997 0.00000 0.08823 21 A5 0.02572 0.02572 0.00000 0.08823 22 A6 -0.11266 -0.11266 0.00000 0.10054 23 A7 -0.03997 -0.03997 -0.08489 0.10185 24 A8 0.00017 0.00017 0.00000 0.12551 25 A9 -0.11266 -0.11266 0.00000 0.15994 26 A10 0.02789 0.02789 0.00000 0.15999 27 A11 0.02572 0.02572 0.00000 0.17460 28 A12 0.02433 0.02433 0.06564 0.21946 29 A13 0.00952 0.00952 0.00000 0.34434 30 A14 0.00000 0.00000 -0.01110 0.34436 31 A15 -0.00952 -0.00952 -0.00217 0.34436 32 A16 0.00952 0.00952 -0.00908 0.34436 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00952 -0.00952 -0.00239 0.34442 35 A19 -0.02433 -0.02433 -0.00008 0.34442 36 A20 -0.02572 -0.02572 -0.01306 0.34442 37 A21 -0.02789 -0.02789 -0.03068 0.34598 38 A22 -0.02433 -0.02433 -0.00149 0.34598 39 A23 -0.02572 -0.02572 0.00000 0.38203 40 A24 -0.02789 -0.02789 0.00000 0.40614 41 A25 0.11266 0.11266 0.00000 0.41932 42 A26 -0.00017 -0.00017 -0.07440 0.42632 43 A27 0.03997 0.03997 0.000001000.00000 44 A28 0.11266 0.11266 0.000001000.00000 45 A29 -0.00017 -0.00017 0.000001000.00000 46 A30 0.03997 0.03997 0.000001000.00000 47 D1 0.00844 0.00844 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01564 0.01564 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00844 -0.00844 0.000001000.00000 52 D6 0.00720 0.00720 0.000001000.00000 53 D7 -0.00720 -0.00720 0.000001000.00000 54 D8 -0.01564 -0.01564 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00444 -0.00444 0.000001000.00000 57 D11 -0.00437 -0.00437 0.000001000.00000 58 D12 0.16839 0.16839 0.000001000.00000 59 D13 0.16845 0.16845 0.000001000.00000 60 D14 0.05527 0.05527 0.000001000.00000 61 D15 0.05534 0.05534 0.000001000.00000 62 D16 -0.05527 -0.05527 0.000001000.00000 63 D17 -0.05534 -0.05534 0.000001000.00000 64 D18 -0.16839 -0.16839 0.000001000.00000 65 D19 -0.16845 -0.16845 0.000001000.00000 66 D20 0.00444 0.00444 0.000001000.00000 67 D21 0.00437 0.00437 0.000001000.00000 68 D22 -0.00437 -0.00437 0.000001000.00000 69 D23 0.16845 0.16845 0.000001000.00000 70 D24 -0.00444 -0.00444 0.000001000.00000 71 D25 0.16839 0.16839 0.000001000.00000 72 D26 0.00437 0.00437 0.000001000.00000 73 D27 -0.16845 -0.16845 0.000001000.00000 74 D28 0.00444 0.00444 0.000001000.00000 75 D29 -0.16839 -0.16839 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05527 0.05527 0.000001000.00000 78 D32 -0.05534 -0.05534 0.000001000.00000 79 D33 -0.05527 -0.05527 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01564 0.01564 0.000001000.00000 82 D36 0.00720 0.00720 0.000001000.00000 83 D37 -0.01564 -0.01564 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00844 -0.00844 0.000001000.00000 86 D40 -0.00720 -0.00720 0.000001000.00000 87 D41 0.00844 0.00844 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.060262969D-02 Lambda=-1.27548453D-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)= 0.05351589 RMS(Int)= 0.00130878 Iteration 2 RMS(Cart)= 0.00168748 RMS(Int)= 0.00027001 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00027000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06591 -0.01328 0.00000 -0.00526 -0.00526 2.06065 R2 2.06601 -0.01450 0.00000 -0.00574 -0.00574 2.06027 R3 4.64173 0.10141 0.00000 0.10974 0.10973 4.75146 R4 2.68126 -0.07440 0.00000 -0.02476 -0.02521 2.65605 R5 2.06601 -0.01450 0.00000 -0.00574 -0.00574 2.06027 R6 2.06591 -0.01328 0.00000 -0.00526 -0.00526 2.06065 R7 2.68126 -0.07440 0.00000 -0.02476 -0.02521 2.65605 R8 2.06333 -0.04344 0.00000 -0.01723 -0.01723 2.04610 R9 2.68126 -0.07440 0.00000 -0.02568 -0.02521 2.65605 R10 2.06333 -0.04344 0.00000 -0.01723 -0.01723 2.04610 R11 2.68126 -0.07440 0.00000 -0.02568 -0.02521 2.65605 R12 2.06591 -0.01328 0.00000 -0.00531 -0.00526 2.06065 R13 2.06601 -0.01450 0.00000 -0.00581 -0.00574 2.06027 R14 2.06591 -0.01328 0.00000 -0.00531 -0.00526 2.06065 R15 2.06601 -0.01450 0.00000 -0.00581 -0.00574 2.06027 R16 4.64173 0.10141 0.00000 0.11955 0.10973 4.75146 A1 1.97346 0.01241 0.00000 0.00648 0.00632 1.97978 A2 1.95604 -0.05526 0.00000 -0.04232 -0.04227 1.91377 A3 2.08287 -0.00970 0.00000 -0.00680 -0.00607 2.07680 A4 1.81132 0.01335 0.00000 0.01071 0.01103 1.82235 A5 2.10961 -0.00613 0.00000 -0.00477 -0.00530 2.10431 A6 1.40815 0.04603 0.00000 0.04020 0.03967 1.44783 A7 1.81132 0.01335 0.00000 0.01071 0.01103 1.82235 A8 1.95604 -0.05526 0.00000 -0.04232 -0.04227 1.91377 A9 1.40815 0.04603 0.00000 0.04020 0.03967 1.44783 A10 1.97346 0.01241 0.00000 0.00648 0.00632 1.97978 A11 2.10961 -0.00613 0.00000 -0.00477 -0.00530 2.10431 A12 2.08287 -0.00970 0.00000 -0.00680 -0.00607 2.07680 A13 2.04860 -0.03035 0.00000 -0.01404 -0.01432 2.03428 A14 2.18591 0.06043 0.00000 0.02765 0.02808 2.21399 A15 2.04860 -0.03035 0.00000 -0.01387 -0.01432 2.03428 A16 2.04860 -0.03035 0.00000 -0.01404 -0.01432 2.03428 A17 2.18591 0.06043 0.00000 0.02765 0.02808 2.21399 A18 2.04860 -0.03035 0.00000 -0.01387 -0.01432 2.03428 A19 2.08287 -0.00970 0.00000 -0.00638 -0.00607 2.07680 A20 2.10961 -0.00613 0.00000 -0.00434 -0.00530 2.10431 A21 1.97346 0.01241 0.00000 0.00695 0.00632 1.97978 A22 2.08287 -0.00970 0.00000 -0.00638 -0.00607 2.07680 A23 2.10961 -0.00613 0.00000 -0.00434 -0.00530 2.10431 A24 1.97346 0.01241 0.00000 0.00695 0.00632 1.97978 A25 1.40815 0.04603 0.00000 0.03829 0.03967 1.44783 A26 1.95604 -0.05526 0.00000 -0.04231 -0.04227 1.91377 A27 1.81132 0.01335 0.00000 0.01003 0.01103 1.82235 A28 1.40815 0.04603 0.00000 0.03829 0.03967 1.44783 A29 1.95604 -0.05526 0.00000 -0.04231 -0.04227 1.91377 A30 1.81132 0.01335 0.00000 0.01003 0.01103 1.82235 D1 2.13513 -0.00674 0.00000 -0.00851 -0.00837 2.12676 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05926 -0.00502 0.00000 -0.00636 -0.00586 -2.06512 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.13513 0.00674 0.00000 0.00851 0.00837 -2.12676 D6 2.08880 0.00172 0.00000 0.00214 0.00251 2.09130 D7 -2.08880 -0.00172 0.00000 -0.00214 -0.00251 -2.09130 D8 2.05926 0.00502 0.00000 0.00636 0.00586 2.06512 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12553 0.00830 0.00000 0.01913 0.01903 -3.10650 D11 0.02941 0.03258 0.00000 0.04315 0.04548 0.07489 D12 -0.51994 0.00475 0.00000 0.01028 0.01041 -0.50953 D13 2.63500 0.02902 0.00000 0.03431 0.03687 2.67186 D14 1.23504 0.04724 0.00000 0.04625 0.04628 1.28131 D15 -1.89321 0.07151 0.00000 0.07028 0.07273 -1.82048 D16 -1.23504 -0.04724 0.00000 -0.04625 -0.04628 -1.28131 D17 1.89321 -0.07151 0.00000 -0.07028 -0.07273 1.82048 D18 0.51994 -0.00475 0.00000 -0.01028 -0.01041 0.50953 D19 -2.63500 -0.02902 0.00000 -0.03431 -0.03687 -2.67186 D20 3.12553 -0.00830 0.00000 -0.01913 -0.01903 3.10650 D21 -0.02941 -0.03258 0.00000 -0.04315 -0.04548 -0.07489 D22 -0.02941 -0.03258 0.00000 -0.04308 -0.04548 -0.07489 D23 -2.63500 -0.02902 0.00000 -0.03716 -0.03687 -2.67186 D24 3.12553 -0.00830 0.00000 -0.01905 -0.01903 3.10650 D25 0.51994 -0.00475 0.00000 -0.01313 -0.01041 0.50953 D26 0.02941 0.03258 0.00000 0.04308 0.04548 0.07489 D27 2.63500 0.02902 0.00000 0.03716 0.03687 2.67186 D28 -3.12553 0.00830 0.00000 0.01905 0.01903 -3.10650 D29 -0.51994 0.00475 0.00000 0.01313 0.01041 -0.50953 D30 1.89321 -0.07151 0.00000 -0.07122 -0.07273 1.82048 D31 -1.23504 -0.04724 0.00000 -0.04719 -0.04628 -1.28131 D32 -1.89321 0.07151 0.00000 0.07122 0.07273 -1.82048 D33 1.23504 0.04724 0.00000 0.04719 0.04628 1.28131 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.05926 0.00502 0.00000 0.00610 0.00586 2.06512 D36 -2.08880 -0.00172 0.00000 -0.00226 -0.00251 -2.09130 D37 -2.05926 -0.00502 0.00000 -0.00610 -0.00586 -2.06512 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.13513 -0.00674 0.00000 -0.00836 -0.00837 2.12676 D40 2.08880 0.00172 0.00000 0.00226 0.00251 2.09130 D41 -2.13513 0.00674 0.00000 0.00836 0.00837 -2.12676 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.101409 0.000450 NO RMS Force 0.036807 0.000300 NO Maximum Displacement 0.224408 0.001800 NO RMS Displacement 0.053766 0.001200 NO Predicted change in Energy=-9.260203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286595 -0.369744 0.138466 2 1 0 0.243051 -0.323902 1.227080 3 1 0 1.296797 -0.271273 -0.259573 4 6 0 -0.964578 1.579100 -0.840619 5 1 0 -0.224447 2.098237 -1.449998 6 1 0 -1.373072 2.193393 -0.037591 7 6 0 -0.683784 -1.116822 -0.551269 8 1 0 -0.583688 -1.163088 -1.628389 9 6 0 -1.763379 0.564769 -1.396088 10 1 0 -1.331121 0.001122 -2.213280 11 6 0 -3.046270 0.175734 -0.973789 12 1 0 -3.532925 0.737336 -0.175761 13 1 0 -3.747448 -0.276784 -1.675371 14 6 0 -1.795097 -1.773110 0.005296 15 1 0 -1.916801 -1.779960 1.088910 16 1 0 -2.226204 -2.646293 -0.484947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090449 0.000000 3 H 1.090248 1.822989 0.000000 4 C 2.514366 3.058622 2.979146 0.000000 5 H 2.979146 3.640338 3.057101 1.090248 0.000000 6 H 3.058622 3.247772 3.640338 1.090449 1.822989 7 C 1.405523 2.156448 2.173187 2.725906 3.369764 8 H 2.123337 3.088921 2.491027 2.878411 3.285897 9 C 2.725906 3.420016 3.369764 1.405523 2.173187 10 H 2.878411 3.797332 3.285897 2.123337 2.491027 11 C 3.555650 3.989122 4.424042 2.514082 3.447532 12 H 3.989122 4.165595 4.934625 2.783345 3.797599 13 H 4.424042 4.934625 5.239172 3.447532 4.254768 14 C 2.514082 2.783345 3.447532 3.555650 4.424042 15 H 2.783345 2.608478 3.797599 3.989122 4.934625 16 H 3.447532 3.797599 4.254768 4.424042 5.239172 6 7 8 9 10 6 H 0.000000 7 C 3.420016 0.000000 8 H 3.797332 1.082750 0.000000 9 C 2.156448 2.169560 2.105024 0.000000 10 H 3.088921 2.105024 1.502045 1.082750 0.000000 11 C 2.783345 2.725906 2.878411 1.405523 2.123337 12 H 2.608478 3.420016 3.797332 2.156448 3.088921 13 H 3.797599 3.369764 3.285897 2.173187 2.491027 14 C 3.989122 1.405523 2.123337 2.725906 2.878411 15 H 4.165595 2.156448 3.088921 3.420016 3.797332 16 H 4.934625 2.173187 2.491027 3.369764 3.285897 11 12 13 14 15 11 C 0.000000 12 H 1.090449 0.000000 13 H 1.090248 1.822989 0.000000 14 C 2.514366 3.058622 2.979146 0.000000 15 H 3.058622 3.247772 3.640338 1.090449 0.000000 16 H 2.979146 3.640338 3.057101 1.090248 1.822989 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 -1.257041 1.257183 0.191600 2 1 0 -1.304239 1.623886 1.217455 3 1 0 -2.127384 1.528551 -0.406316 4 6 0 -1.257041 -1.257183 0.191600 5 1 0 -2.127384 -1.528551 -0.406316 6 1 0 -1.304239 -1.623886 1.217455 7 6 0 0.000000 1.084780 -0.413064 8 1 0 0.000000 0.751023 -1.443090 9 6 0 0.000000 -1.084780 -0.413064 10 1 0 0.000000 -0.751023 -1.443090 11 6 0 1.257041 -1.257183 0.191600 12 1 0 1.304239 -1.623886 1.217455 13 1 0 2.127384 -1.528551 -0.406316 14 6 0 1.257041 1.257183 0.191600 15 1 0 1.304239 1.623886 1.217455 16 1 0 2.127384 1.528551 -0.406316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2958604 3.5593418 2.2337958 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 224.0785142206 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) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.485918608 A.U. after 12 cycles Convg = 0.3280D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022022347 -0.023863818 -0.004661144 2 1 -0.004237478 0.003838348 -0.011301779 3 1 -0.016572021 0.010180343 -0.004917187 4 6 -0.027717877 -0.014992384 -0.009118088 5 1 0.001393441 -0.017802900 0.009141393 6 1 0.005201708 -0.010864255 -0.003915297 7 6 0.047431399 -0.075369901 0.052819834 8 1 0.015751455 -0.025396313 0.021406123 9 6 -0.054666375 0.083658951 -0.027075116 10 1 -0.019934952 0.030189310 -0.006519693 11 6 0.024947873 0.020512068 -0.005748959 12 1 0.008455402 -0.008670787 -0.003707152 13 1 0.015137808 -0.008537178 0.010020647 14 6 0.030643403 0.011640634 -0.001292014 15 1 -0.000983785 0.006031816 -0.011093634 16 1 -0.002827654 0.019446065 -0.004037933 ------------------------------------------------------------------- Cartesian Forces: Max 0.083658951 RMS 0.025289754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050866108 RMS 0.020295194 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 --- 0.05076 0.01804 0.01844 0.02027 0.03185 Eigenvalues --- 0.03284 0.04015 0.00687 0.05188 0.05249 Eigenvalues --- 0.05255 0.05357 0.06034 0.07085 0.07337 Eigenvalues --- 0.07734 0.07784 0.07985 0.08389 0.08491 Eigenvalues --- 0.08593 0.10177 0.12274 0.15984 0.15988 Eigenvalues --- 0.16674 0.17647 0.32951 0.34423 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34442 Eigenvalues --- 0.34442 0.34598 0.38416 0.40676 0.40714 Eigenvalues --- 0.42032 0.636601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00408 0.57945 -0.05455 -0.00408 R6 R7 R8 R9 R10 1 -0.00301 -0.05455 0.00000 0.05455 0.00000 R11 R12 R13 R14 R15 1 0.05455 0.00301 0.00408 0.00301 0.00408 R16 A1 A2 A3 A4 1 -0.57945 0.02786 0.00063 0.02300 -0.04174 A5 A6 A7 A8 A9 1 0.02912 -0.11245 -0.04174 0.00063 -0.11245 A10 A11 A12 A13 A14 1 0.02786 0.02912 0.02300 0.00942 0.00000 A15 A16 A17 A18 A19 1 -0.00942 0.00942 0.00000 -0.00942 -0.02300 A20 A21 A22 A23 A24 1 -0.02912 -0.02786 -0.02300 -0.02912 -0.02786 A25 A26 A27 A28 A29 1 0.11245 -0.00063 0.04174 0.11245 -0.00063 A30 D1 D2 D3 D4 1 0.04174 0.00912 0.00000 0.01364 0.00000 D5 D6 D7 D8 D9 1 -0.00912 0.00453 -0.00453 -0.01364 0.00000 D10 D11 D12 D13 D14 1 -0.00474 -0.00456 0.16758 0.16777 0.05432 D15 D16 D17 D18 D19 1 0.05450 -0.05432 -0.05450 -0.16758 -0.16777 D20 D21 D22 D23 D24 1 0.00474 0.00456 -0.00456 0.16777 -0.00474 D25 D26 D27 D28 D29 1 0.16758 0.00456 -0.16777 0.00474 -0.16758 D30 D31 D32 D33 D34 1 0.05450 0.05432 -0.05450 -0.05432 0.00000 D35 D36 D37 D38 D39 1 0.01364 0.00453 -0.01364 0.00000 -0.00912 D40 D41 D42 1 -0.00453 0.00912 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.05076 2 R2 -0.00408 -0.00408 0.00000 0.01804 3 R3 0.57945 0.57945 0.00000 0.01844 4 R4 -0.05455 -0.05455 -0.00288 0.02027 5 R5 -0.00408 -0.00408 0.00000 0.03185 6 R6 -0.00301 -0.00301 -0.01485 0.03284 7 R7 -0.05455 -0.05455 0.00000 0.04015 8 R8 0.00000 0.00000 0.00000 0.00687 9 R9 0.05455 0.05455 -0.01392 0.05188 10 R10 0.00000 0.00000 0.00000 0.05249 11 R11 0.05455 0.05455 0.00000 0.05255 12 R12 0.00301 0.00301 0.00000 0.05357 13 R13 0.00408 0.00408 0.00000 0.06034 14 R14 0.00301 0.00301 0.00540 0.07085 15 R15 0.00408 0.00408 0.00000 0.07337 16 R16 -0.57945 -0.57945 0.00371 0.07734 17 A1 0.02786 0.02786 0.00000 0.07784 18 A2 0.00063 0.00063 0.00000 0.07985 19 A3 0.02300 0.02300 0.01103 0.08389 20 A4 -0.04174 -0.04174 0.00000 0.08491 21 A5 0.02912 0.02912 0.00000 0.08593 22 A6 -0.11245 -0.11245 0.00000 0.10177 23 A7 -0.04174 -0.04174 0.00000 0.12274 24 A8 0.00063 0.00063 0.00000 0.15984 25 A9 -0.11245 -0.11245 0.00000 0.15988 26 A10 0.02786 0.02786 -0.02423 0.16674 27 A11 0.02912 0.02912 0.00000 0.17647 28 A12 0.02300 0.02300 0.00472 0.32951 29 A13 0.00942 0.00942 -0.01597 0.34423 30 A14 0.00000 0.00000 0.00000 0.34434 31 A15 -0.00942 -0.00942 0.00000 0.34436 32 A16 0.00942 0.00942 0.00000 0.34436 33 A17 0.00000 0.00000 -0.00294 0.34440 34 A18 -0.00942 -0.00942 0.00000 0.34441 35 A19 -0.02300 -0.02300 0.00000 0.34442 36 A20 -0.02912 -0.02912 0.00000 0.34442 37 A21 -0.02786 -0.02786 0.00000 0.34598 38 A22 -0.02300 -0.02300 0.00000 0.38416 39 A23 -0.02912 -0.02912 -0.01998 0.40676 40 A24 -0.02786 -0.02786 0.00000 0.40714 41 A25 0.11245 0.11245 0.00000 0.42032 42 A26 -0.00063 -0.00063 0.08487 0.63660 43 A27 0.04174 0.04174 0.000001000.00000 44 A28 0.11245 0.11245 0.000001000.00000 45 A29 -0.00063 -0.00063 0.000001000.00000 46 A30 0.04174 0.04174 0.000001000.00000 47 D1 0.00912 0.00912 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01364 0.01364 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00912 -0.00912 0.000001000.00000 52 D6 0.00453 0.00453 0.000001000.00000 53 D7 -0.00453 -0.00453 0.000001000.00000 54 D8 -0.01364 -0.01364 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00474 -0.00474 0.000001000.00000 57 D11 -0.00456 -0.00456 0.000001000.00000 58 D12 0.16758 0.16758 0.000001000.00000 59 D13 0.16777 0.16777 0.000001000.00000 60 D14 0.05432 0.05432 0.000001000.00000 61 D15 0.05450 0.05450 0.000001000.00000 62 D16 -0.05432 -0.05432 0.000001000.00000 63 D17 -0.05450 -0.05450 0.000001000.00000 64 D18 -0.16758 -0.16758 0.000001000.00000 65 D19 -0.16777 -0.16777 0.000001000.00000 66 D20 0.00474 0.00474 0.000001000.00000 67 D21 0.00456 0.00456 0.000001000.00000 68 D22 -0.00456 -0.00456 0.000001000.00000 69 D23 0.16777 0.16777 0.000001000.00000 70 D24 -0.00474 -0.00474 0.000001000.00000 71 D25 0.16758 0.16758 0.000001000.00000 72 D26 0.00456 0.00456 0.000001000.00000 73 D27 -0.16777 -0.16777 0.000001000.00000 74 D28 0.00474 0.00474 0.000001000.00000 75 D29 -0.16758 -0.16758 0.000001000.00000 76 D30 0.05450 0.05450 0.000001000.00000 77 D31 0.05432 0.05432 0.000001000.00000 78 D32 -0.05450 -0.05450 0.000001000.00000 79 D33 -0.05432 -0.05432 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01364 0.01364 0.000001000.00000 82 D36 0.00453 0.00453 0.000001000.00000 83 D37 -0.01364 -0.01364 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00912 -0.00912 0.000001000.00000 86 D40 -0.00453 -0.00453 0.000001000.00000 87 D41 0.00912 0.00912 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.076429491D-02 Lambda=-2.38953236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03804686 RMS(Int)= 0.00117501 Iteration 2 RMS(Cart)= 0.00124131 RMS(Int)= 0.00048581 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00048581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 -0.01095 0.00000 -0.01078 -0.01078 2.04987 R2 2.06027 -0.01264 0.00000 -0.01320 -0.01320 2.04707 R3 4.75146 0.04741 0.00000 -0.01534 -0.01532 4.73614 R4 2.65605 -0.05087 0.00000 -0.03140 -0.03185 2.62420 R5 2.06027 -0.01264 0.00000 -0.01320 -0.01320 2.04707 R6 2.06065 -0.01095 0.00000 -0.01078 -0.01078 2.04987 R7 2.65605 -0.05087 0.00000 -0.03140 -0.03185 2.62420 R8 2.04610 -0.01875 0.00000 0.00049 0.00049 2.04659 R9 2.65605 -0.05087 0.00000 -0.03246 -0.03185 2.62420 R10 2.04610 -0.01875 0.00000 0.00049 0.00049 2.04659 R11 2.65605 -0.05087 0.00000 -0.03246 -0.03185 2.62420 R12 2.06065 -0.01095 0.00000 -0.01084 -0.01078 2.04987 R13 2.06027 -0.01264 0.00000 -0.01328 -0.01320 2.04707 R14 2.06065 -0.01095 0.00000 -0.01084 -0.01078 2.04987 R15 2.06027 -0.01264 0.00000 -0.01328 -0.01320 2.04707 R16 4.75146 0.04741 0.00000 -0.00411 -0.01532 4.73614 A1 1.97978 0.00803 0.00000 0.01355 0.01271 1.99249 A2 1.91377 -0.03031 0.00000 -0.03528 -0.03577 1.87800 A3 2.07680 -0.00355 0.00000 0.00298 0.00315 2.07995 A4 1.82235 0.00443 0.00000 -0.03020 -0.03108 1.79127 A5 2.10431 -0.00339 0.00000 0.00132 0.00131 2.10562 A6 1.44783 0.02240 0.00000 0.03087 0.03223 1.48005 A7 1.82235 0.00443 0.00000 -0.03020 -0.03108 1.79127 A8 1.91377 -0.03031 0.00000 -0.03528 -0.03577 1.87800 A9 1.44783 0.02240 0.00000 0.03087 0.03223 1.48005 A10 1.97978 0.00803 0.00000 0.01355 0.01271 1.99249 A11 2.10431 -0.00339 0.00000 0.00132 0.00131 2.10562 A12 2.07680 -0.00355 0.00000 0.00298 0.00315 2.07995 A13 2.03428 -0.01025 0.00000 0.01401 0.01331 2.04759 A14 2.21399 0.01995 0.00000 -0.03045 -0.03113 2.18286 A15 2.03428 -0.01025 0.00000 0.01419 0.01331 2.04759 A16 2.03428 -0.01025 0.00000 0.01401 0.01331 2.04759 A17 2.21399 0.01995 0.00000 -0.03045 -0.03113 2.18286 A18 2.03428 -0.01025 0.00000 0.01419 0.01331 2.04759 A19 2.07680 -0.00355 0.00000 0.00343 0.00315 2.07995 A20 2.10431 -0.00339 0.00000 0.00189 0.00131 2.10562 A21 1.97978 0.00803 0.00000 0.01409 0.01271 1.99249 A22 2.07680 -0.00355 0.00000 0.00343 0.00315 2.07995 A23 2.10431 -0.00339 0.00000 0.00189 0.00131 2.10562 A24 1.97978 0.00803 0.00000 0.01409 0.01271 1.99249 A25 1.44783 0.02240 0.00000 0.02869 0.03223 1.48005 A26 1.91377 -0.03031 0.00000 -0.03527 -0.03577 1.87800 A27 1.82235 0.00443 0.00000 -0.03101 -0.03108 1.79127 A28 1.44783 0.02240 0.00000 0.02869 0.03223 1.48005 A29 1.91377 -0.03031 0.00000 -0.03527 -0.03577 1.87800 A30 1.82235 0.00443 0.00000 -0.03101 -0.03108 1.79127 D1 2.12676 -0.00382 0.00000 -0.01998 -0.01943 2.10733 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.06512 -0.00225 0.00000 -0.01180 -0.01161 -2.07673 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.12676 0.00382 0.00000 0.01998 0.01943 -2.10733 D6 2.09130 0.00157 0.00000 0.00818 0.00783 2.09913 D7 -2.09130 -0.00157 0.00000 -0.00818 -0.00783 -2.09913 D8 2.06512 0.00225 0.00000 0.01180 0.01161 2.07673 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.10650 0.00056 0.00000 -0.02181 -0.02157 -3.12808 D11 0.07489 0.01783 0.00000 0.04811 0.05065 0.12554 D12 -0.50953 0.00524 0.00000 0.01887 0.01883 -0.49070 D13 2.67186 0.02250 0.00000 0.08879 0.09105 2.76292 D14 1.28131 0.02330 0.00000 0.00164 0.00150 1.28281 D15 -1.82048 0.04056 0.00000 0.07156 0.07372 -1.74676 D16 -1.28131 -0.02330 0.00000 -0.00164 -0.00150 -1.28281 D17 1.82048 -0.04056 0.00000 -0.07156 -0.07372 1.74676 D18 0.50953 -0.00524 0.00000 -0.01887 -0.01883 0.49070 D19 -2.67186 -0.02250 0.00000 -0.08879 -0.09105 -2.76292 D20 3.10650 -0.00056 0.00000 0.02181 0.02157 3.12808 D21 -0.07489 -0.01783 0.00000 -0.04811 -0.05065 -0.12554 D22 -0.07489 -0.01783 0.00000 -0.04802 -0.05065 -0.12554 D23 -2.67186 -0.02250 0.00000 -0.09204 -0.09105 -2.76292 D24 3.10650 -0.00056 0.00000 0.02190 0.02157 3.12808 D25 0.50953 -0.00524 0.00000 -0.02212 -0.01883 0.49070 D26 0.07489 0.01783 0.00000 0.04802 0.05065 0.12554 D27 2.67186 0.02250 0.00000 0.09204 0.09105 2.76292 D28 -3.10650 0.00056 0.00000 -0.02190 -0.02157 -3.12808 D29 -0.50953 0.00524 0.00000 0.02212 0.01883 -0.49070 D30 1.82048 -0.04056 0.00000 -0.07261 -0.07372 1.74676 D31 -1.28131 -0.02330 0.00000 -0.00269 -0.00150 -1.28281 D32 -1.82048 0.04056 0.00000 0.07261 0.07372 -1.74676 D33 1.28131 0.02330 0.00000 0.00269 0.00150 1.28281 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.06512 0.00225 0.00000 0.01153 0.01161 2.07673 D36 -2.09130 -0.00157 0.00000 -0.00827 -0.00783 -2.09913 D37 -2.06512 -0.00225 0.00000 -0.01153 -0.01161 -2.07673 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.12676 -0.00382 0.00000 -0.01980 -0.01943 2.10733 D40 2.09130 0.00157 0.00000 0.00827 0.00783 2.09913 D41 -2.12676 0.00382 0.00000 0.01980 0.01943 -2.10733 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.050866 0.000450 NO RMS Force 0.020295 0.000300 NO Maximum Displacement 0.104090 0.001800 NO RMS Displacement 0.039023 0.001200 NO Predicted change in Energy=-3.031720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264445 -0.381048 0.133860 2 1 0 0.190233 -0.309401 1.213686 3 1 0 1.266333 -0.237432 -0.252217 4 6 0 -0.982693 1.561511 -0.842068 5 1 0 -0.216571 2.072359 -1.412639 6 1 0 -1.383356 2.141643 -0.017701 7 6 0 -0.656124 -1.157225 -0.557876 8 1 0 -0.546376 -1.217942 -1.633596 9 6 0 -1.778022 0.590259 -1.435799 10 1 0 -1.352581 0.037814 -2.264479 11 6 0 -3.023159 0.185937 -0.972600 12 1 0 -3.483014 0.726165 -0.152020 13 1 0 -3.729727 -0.296025 -1.637382 14 6 0 -1.776021 -1.756622 0.003327 15 1 0 -1.909425 -1.724878 1.079367 16 1 0 -2.246823 -2.605815 -0.476960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084742 0.000000 3 H 1.083264 1.819902 0.000000 4 C 2.506256 3.016983 2.939768 0.000000 5 H 2.939768 3.568732 2.980053 1.083264 0.000000 6 H 3.016983 3.162295 3.568732 1.084742 1.819902 7 C 1.388666 2.138587 2.152971 2.752986 3.369575 8 H 2.117008 3.078158 2.481032 2.922712 3.314162 9 C 2.752986 3.420991 3.369575 1.388666 2.152971 10 H 2.922712 3.820794 3.314162 2.117008 2.481032 11 C 3.514835 3.918047 4.370118 2.464293 3.410155 12 H 3.918047 4.053429 4.847149 2.724990 3.751139 13 H 4.370118 4.847149 5.184856 3.410155 4.242878 14 C 2.464293 2.724990 3.410155 3.514835 4.370118 15 H 2.724990 2.535780 3.751139 3.918047 4.847149 16 H 3.410155 3.751139 4.242878 4.370118 5.184856 6 7 8 9 10 6 H 0.000000 7 C 3.420991 0.000000 8 H 3.820794 1.083008 0.000000 9 C 2.138587 2.254573 2.196740 0.000000 10 H 3.078158 2.196740 1.620155 1.083008 0.000000 11 C 2.724990 2.752986 2.922712 1.388666 2.117008 12 H 2.535780 3.420991 3.820794 2.138587 3.078158 13 H 3.751139 3.369575 3.314162 2.152971 2.481032 14 C 3.918047 1.388666 2.117008 2.752986 2.922712 15 H 4.053429 2.138587 3.078158 3.420991 3.820794 16 H 4.847149 2.152971 2.481032 3.369575 3.314162 11 12 13 14 15 11 C 0.000000 12 H 1.084742 0.000000 13 H 1.083264 1.819902 0.000000 14 C 2.506256 3.016983 2.939768 0.000000 15 H 3.016983 3.162295 3.568732 1.084742 0.000000 16 H 2.939768 3.568732 2.980053 1.083264 1.819902 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 -1.232147 1.253128 0.195981 2 1 0 -1.267890 1.581147 1.229321 3 1 0 -2.121439 1.490027 -0.375419 4 6 0 -1.232147 -1.253128 0.195981 5 1 0 -2.121439 -1.490027 -0.375419 6 1 0 -1.267890 -1.581147 1.229321 7 6 0 0.000000 1.127287 -0.432010 8 1 0 0.000000 0.810078 -1.467522 9 6 0 0.000000 -1.127287 -0.432010 10 1 0 0.000000 -0.810078 -1.467522 11 6 0 1.232147 -1.253128 0.195981 12 1 0 1.267890 -1.581147 1.229321 13 1 0 2.121439 -1.490027 -0.375419 14 6 0 1.232147 1.253128 0.195981 15 1 0 1.267890 1.581147 1.229321 16 1 0 2.121439 1.490027 -0.375419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015798 3.5206488 2.2589596 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 225.0578425599 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) = -231.517982637 A.U. after 10 cycles Convg = 0.6283D-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 -0.012750663 -0.012185164 -0.004954288 2 1 -0.003099226 0.003221114 -0.007689191 3 1 -0.011446837 0.008899778 -0.004617857 4 6 -0.013915552 -0.010370717 -0.005865853 5 1 0.002876674 -0.013410712 0.006590773 6 1 0.003900137 -0.007681186 -0.002211954 7 6 0.034652046 -0.055103671 0.039015913 8 1 0.012124097 -0.019636974 0.017415577 9 6 -0.040134554 0.061384934 -0.019507123 10 1 -0.015776822 0.023821869 -0.004417833 11 6 0.015266785 0.009302465 -0.003999003 12 1 0.005846725 -0.006368900 -0.002087427 13 1 0.010750832 -0.008102372 0.007094498 14 6 0.016431674 0.007488018 -0.003087437 15 1 -0.001152637 0.004533400 -0.007564664 16 1 -0.003572678 0.014208118 -0.004114132 ------------------------------------------------------------------- Cartesian Forces: Max 0.061384934 RMS 0.018129008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032247507 RMS 0.014525862 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 --- 0.05040 0.00986 0.01813 0.01883 0.02285 Eigenvalues --- 0.03265 0.04122 0.00660 0.05092 0.05444 Eigenvalues --- 0.05463 0.05589 0.06042 0.07356 0.07460 Eigenvalues --- 0.07759 0.07902 0.07910 0.08136 0.08330 Eigenvalues --- 0.08442 0.10200 0.12226 0.15523 0.15896 Eigenvalues --- 0.15900 0.17502 0.32862 0.34434 0.34434 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34442 Eigenvalues --- 0.34481 0.34598 0.38493 0.40356 0.40614 Eigenvalues --- 0.42093 0.610491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00408 0.57787 -0.05431 -0.00408 R6 R7 R8 R9 R10 1 -0.00301 -0.05431 0.00000 0.05431 0.00000 R11 R12 R13 R14 R15 1 0.05431 0.00301 0.00408 0.00301 0.00408 R16 A1 A2 A3 A4 1 -0.57787 0.02585 -0.00072 0.02081 -0.03993 A5 A6 A7 A8 A9 1 0.02768 -0.11244 -0.03993 -0.00072 -0.11244 A10 A11 A12 A13 A14 1 0.02585 0.02768 0.02081 0.00937 0.00000 A15 A16 A17 A18 A19 1 -0.00937 0.00937 0.00000 -0.00937 -0.02081 A20 A21 A22 A23 A24 1 -0.02768 -0.02585 -0.02081 -0.02768 -0.02585 A25 A26 A27 A28 A29 1 0.11244 0.00072 0.03993 0.11244 0.00072 A30 D1 D2 D3 D4 1 0.03993 0.00913 0.00000 0.01328 0.00000 D5 D6 D7 D8 D9 1 -0.00913 0.00415 -0.00415 -0.01328 0.00000 D10 D11 D12 D13 D14 1 -0.00474 -0.00420 0.16853 0.16907 0.05700 D15 D16 D17 D18 D19 1 0.05755 -0.05700 -0.05755 -0.16853 -0.16907 D20 D21 D22 D23 D24 1 0.00474 0.00420 -0.00420 0.16907 -0.00474 D25 D26 D27 D28 D29 1 0.16853 0.00420 -0.16907 0.00474 -0.16853 D30 D31 D32 D33 D34 1 0.05755 0.05700 -0.05755 -0.05700 0.00000 D35 D36 D37 D38 D39 1 0.01328 0.00415 -0.01328 0.00000 -0.00913 D40 D41 D42 1 -0.00415 0.00913 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.05040 2 R2 -0.00408 -0.00408 -0.02201 0.00986 3 R3 0.57787 0.57787 0.00000 0.01813 4 R4 -0.05431 -0.05431 0.00000 0.01883 5 R5 -0.00408 -0.00408 -0.00757 0.02285 6 R6 -0.00301 -0.00301 0.00000 0.03265 7 R7 -0.05431 -0.05431 0.00000 0.04122 8 R8 0.00000 0.00000 0.00000 0.00660 9 R9 0.05431 0.05431 -0.01038 0.05092 10 R10 0.00000 0.00000 0.00000 0.05444 11 R11 0.05431 0.05431 0.00000 0.05463 12 R12 0.00301 0.00301 0.00000 0.05589 13 R13 0.00408 0.00408 0.00000 0.06042 14 R14 0.00301 0.00301 0.00000 0.07356 15 R15 0.00408 0.00408 0.00284 0.07460 16 R16 -0.57787 -0.57787 0.00652 0.07759 17 A1 0.02585 0.02585 0.00000 0.07902 18 A2 -0.00072 -0.00072 0.00000 0.07910 19 A3 0.02081 0.02081 -0.00567 0.08136 20 A4 -0.03993 -0.03993 0.00000 0.08330 21 A5 0.02768 0.02768 0.00000 0.08442 22 A6 -0.11244 -0.11244 0.00000 0.10200 23 A7 -0.03993 -0.03993 0.00000 0.12226 24 A8 -0.00072 -0.00072 -0.01846 0.15523 25 A9 -0.11244 -0.11244 0.00000 0.15896 26 A10 0.02585 0.02585 0.00000 0.15900 27 A11 0.02768 0.02768 0.00000 0.17502 28 A12 0.02081 0.02081 0.00390 0.32862 29 A13 0.00937 0.00937 0.00000 0.34434 30 A14 0.00000 0.00000 -0.00305 0.34434 31 A15 -0.00937 -0.00937 0.00000 0.34436 32 A16 0.00937 0.00937 0.00000 0.34436 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00937 -0.00937 0.00000 0.34442 35 A19 -0.02081 -0.02081 0.00000 0.34442 36 A20 -0.02768 -0.02768 -0.00950 0.34481 37 A21 -0.02585 -0.02585 0.00000 0.34598 38 A22 -0.02081 -0.02081 0.00000 0.38493 39 A23 -0.02768 -0.02768 -0.00553 0.40356 40 A24 -0.02585 -0.02585 0.00000 0.40614 41 A25 0.11244 0.11244 0.00000 0.42093 42 A26 0.00072 0.00072 0.05851 0.61049 43 A27 0.03993 0.03993 0.000001000.00000 44 A28 0.11244 0.11244 0.000001000.00000 45 A29 0.00072 0.00072 0.000001000.00000 46 A30 0.03993 0.03993 0.000001000.00000 47 D1 0.00913 0.00913 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01328 0.01328 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00913 -0.00913 0.000001000.00000 52 D6 0.00415 0.00415 0.000001000.00000 53 D7 -0.00415 -0.00415 0.000001000.00000 54 D8 -0.01328 -0.01328 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00474 -0.00474 0.000001000.00000 57 D11 -0.00420 -0.00420 0.000001000.00000 58 D12 0.16853 0.16853 0.000001000.00000 59 D13 0.16907 0.16907 0.000001000.00000 60 D14 0.05700 0.05700 0.000001000.00000 61 D15 0.05755 0.05755 0.000001000.00000 62 D16 -0.05700 -0.05700 0.000001000.00000 63 D17 -0.05755 -0.05755 0.000001000.00000 64 D18 -0.16853 -0.16853 0.000001000.00000 65 D19 -0.16907 -0.16907 0.000001000.00000 66 D20 0.00474 0.00474 0.000001000.00000 67 D21 0.00420 0.00420 0.000001000.00000 68 D22 -0.00420 -0.00420 0.000001000.00000 69 D23 0.16907 0.16907 0.000001000.00000 70 D24 -0.00474 -0.00474 0.000001000.00000 71 D25 0.16853 0.16853 0.000001000.00000 72 D26 0.00420 0.00420 0.000001000.00000 73 D27 -0.16907 -0.16907 0.000001000.00000 74 D28 0.00474 0.00474 0.000001000.00000 75 D29 -0.16853 -0.16853 0.000001000.00000 76 D30 0.05755 0.05755 0.000001000.00000 77 D31 0.05700 0.05700 0.000001000.00000 78 D32 -0.05755 -0.05755 0.000001000.00000 79 D33 -0.05700 -0.05700 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01328 0.01328 0.000001000.00000 82 D36 0.00415 0.00415 0.000001000.00000 83 D37 -0.01328 -0.01328 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00913 -0.00913 0.000001000.00000 86 D40 -0.00415 -0.00415 0.000001000.00000 87 D41 0.00913 0.00913 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=5.040099507D-02 Lambda=-2.49786042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04227963 RMS(Int)= 0.00136309 Iteration 2 RMS(Cart)= 0.00150017 RMS(Int)= 0.00046198 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00046198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 -0.00723 0.00000 -0.00461 -0.00461 2.04526 R2 2.04707 -0.00776 0.00000 -0.00397 -0.00397 2.04310 R3 4.73614 0.03134 0.00000 -0.07161 -0.07160 4.66454 R4 2.62420 -0.02957 0.00000 -0.00095 -0.00112 2.62307 R5 2.04707 -0.00776 0.00000 -0.00397 -0.00397 2.04310 R6 2.04987 -0.00723 0.00000 -0.00461 -0.00461 2.04526 R7 2.62420 -0.02957 0.00000 -0.00095 -0.00112 2.62307 R8 2.04659 -0.01497 0.00000 -0.00331 -0.00331 2.04328 R9 2.62420 -0.02957 0.00000 -0.00142 -0.00112 2.62307 R10 2.04659 -0.01497 0.00000 -0.00331 -0.00331 2.04328 R11 2.62420 -0.02957 0.00000 -0.00142 -0.00112 2.62307 R12 2.04987 -0.00723 0.00000 -0.00464 -0.00461 2.04526 R13 2.04707 -0.00776 0.00000 -0.00401 -0.00397 2.04310 R14 2.04987 -0.00723 0.00000 -0.00464 -0.00461 2.04526 R15 2.04707 -0.00776 0.00000 -0.00401 -0.00397 2.04310 R16 4.73614 0.03134 0.00000 -0.06660 -0.07160 4.66454 A1 1.99249 0.00572 0.00000 0.00797 0.00720 1.99969 A2 1.87800 -0.02436 0.00000 -0.03929 -0.03974 1.83826 A3 2.07995 -0.00240 0.00000 -0.00024 -0.00002 2.07993 A4 1.79127 0.00280 0.00000 -0.02346 -0.02440 1.76687 A5 2.10562 -0.00198 0.00000 0.00580 0.00581 2.11143 A6 1.48005 0.01783 0.00000 0.03484 0.03617 1.51622 A7 1.79127 0.00280 0.00000 -0.02346 -0.02440 1.76687 A8 1.87800 -0.02436 0.00000 -0.03929 -0.03974 1.83826 A9 1.48005 0.01783 0.00000 0.03484 0.03617 1.51622 A10 1.99249 0.00572 0.00000 0.00797 0.00720 1.99969 A11 2.10562 -0.00198 0.00000 0.00580 0.00581 2.11143 A12 2.07995 -0.00240 0.00000 -0.00024 -0.00002 2.07993 A13 2.04759 -0.00725 0.00000 0.01158 0.01118 2.05877 A14 2.18286 0.01326 0.00000 -0.02822 -0.02874 2.15412 A15 2.04759 -0.00725 0.00000 0.01166 0.01118 2.05877 A16 2.04759 -0.00725 0.00000 0.01158 0.01118 2.05877 A17 2.18286 0.01326 0.00000 -0.02822 -0.02874 2.15412 A18 2.04759 -0.00725 0.00000 0.01166 0.01118 2.05877 A19 2.07995 -0.00240 0.00000 -0.00006 -0.00002 2.07993 A20 2.10562 -0.00198 0.00000 0.00604 0.00581 2.11143 A21 1.99249 0.00572 0.00000 0.00820 0.00720 1.99969 A22 2.07995 -0.00240 0.00000 -0.00006 -0.00002 2.07993 A23 2.10562 -0.00198 0.00000 0.00604 0.00581 2.11143 A24 1.99249 0.00572 0.00000 0.00820 0.00720 1.99969 A25 1.48005 0.01783 0.00000 0.03386 0.03617 1.51622 A26 1.87800 -0.02436 0.00000 -0.03929 -0.03974 1.83826 A27 1.79127 0.00280 0.00000 -0.02380 -0.02440 1.76687 A28 1.48005 0.01783 0.00000 0.03386 0.03617 1.51622 A29 1.87800 -0.02436 0.00000 -0.03929 -0.03974 1.83826 A30 1.79127 0.00280 0.00000 -0.02380 -0.02440 1.76687 D1 2.10733 -0.00301 0.00000 -0.02034 -0.01979 2.08754 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.07673 -0.00130 0.00000 -0.00780 -0.00750 -2.08423 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10733 0.00301 0.00000 0.02034 0.01979 -2.08754 D6 2.09913 0.00172 0.00000 0.01254 0.01228 2.11141 D7 -2.09913 -0.00172 0.00000 -0.01254 -0.01228 -2.11141 D8 2.07673 0.00130 0.00000 0.00780 0.00750 2.08423 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.12808 0.00001 0.00000 -0.00535 -0.00509 -3.13317 D11 0.12554 0.01402 0.00000 0.04782 0.04890 0.17444 D12 -0.49070 0.00460 0.00000 0.02708 0.02697 -0.46373 D13 2.76292 0.01860 0.00000 0.08024 0.08096 2.84388 D14 1.28281 0.01824 0.00000 0.02039 0.02028 1.30309 D15 -1.74676 0.03225 0.00000 0.07356 0.07428 -1.67248 D16 -1.28281 -0.01824 0.00000 -0.02039 -0.02028 -1.30309 D17 1.74676 -0.03225 0.00000 -0.07356 -0.07428 1.67248 D18 0.49070 -0.00460 0.00000 -0.02708 -0.02697 0.46373 D19 -2.76292 -0.01860 0.00000 -0.08024 -0.08096 -2.84388 D20 3.12808 -0.00001 0.00000 0.00535 0.00509 3.13317 D21 -0.12554 -0.01402 0.00000 -0.04782 -0.04890 -0.17444 D22 -0.12554 -0.01402 0.00000 -0.04778 -0.04890 -0.17444 D23 -2.76292 -0.01860 0.00000 -0.08171 -0.08096 -2.84388 D24 3.12808 -0.00001 0.00000 0.00539 0.00509 3.13317 D25 0.49070 -0.00460 0.00000 -0.02854 -0.02697 0.46373 D26 0.12554 0.01402 0.00000 0.04778 0.04890 0.17444 D27 2.76292 0.01860 0.00000 0.08171 0.08096 2.84388 D28 -3.12808 0.00001 0.00000 -0.00539 -0.00509 -3.13317 D29 -0.49070 0.00460 0.00000 0.02854 0.02697 -0.46373 D30 1.74676 -0.03225 0.00000 -0.07406 -0.07428 1.67248 D31 -1.28281 -0.01824 0.00000 -0.02088 -0.02028 -1.30309 D32 -1.74676 0.03225 0.00000 0.07406 0.07428 -1.67248 D33 1.28281 0.01824 0.00000 0.02088 0.02028 1.30309 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.07673 0.00130 0.00000 0.00769 0.00750 2.08423 D36 -2.09913 -0.00172 0.00000 -0.01258 -0.01228 -2.11141 D37 -2.07673 -0.00130 0.00000 -0.00769 -0.00750 -2.08423 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10733 -0.00301 0.00000 -0.02026 -0.01979 2.08754 D40 2.09913 0.00172 0.00000 0.01258 0.01228 2.11141 D41 -2.10733 0.00301 0.00000 0.02026 0.01979 -2.08754 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032248 0.000450 NO RMS Force 0.014526 0.000300 NO Maximum Displacement 0.120493 0.001800 NO RMS Displacement 0.042976 0.001200 NO Predicted change in Energy=-2.064212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247311 -0.372382 0.124352 2 1 0 0.139401 -0.272029 1.196576 3 1 0 1.246306 -0.188901 -0.246127 4 6 0 -0.980973 1.540808 -0.836821 5 1 0 -0.191604 2.050807 -1.371340 6 1 0 -1.373556 2.084573 0.012635 7 6 0 -0.633578 -1.189445 -0.570764 8 1 0 -0.502973 -1.281704 -1.640130 9 6 0 -1.786501 0.606363 -1.472965 10 1 0 -1.377325 0.080199 -2.324340 11 6 0 -3.005121 0.176235 -0.966310 12 1 0 -3.436558 0.693807 -0.119339 13 1 0 -3.722695 -0.329667 -1.597230 14 6 0 -1.776837 -1.736955 -0.005137 15 1 0 -1.923601 -1.662795 1.064601 16 1 0 -2.284785 -2.569375 -0.472017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082303 0.000000 3 H 1.081162 1.820313 0.000000 4 C 2.468366 2.945559 2.881247 0.000000 5 H 2.881247 3.478408 2.889634 1.081162 0.000000 6 H 2.945559 3.040449 3.478408 1.082303 1.820313 7 C 1.388072 2.136033 2.154169 2.765096 3.366823 8 H 2.122071 3.078796 2.489466 2.973275 3.357801 9 C 2.765096 3.406922 3.366823 1.388072 2.154169 10 H 2.973275 3.849854 3.357801 2.122071 2.489466 11 C 3.474023 3.842790 4.327426 2.444586 3.404988 12 H 3.842790 3.930897 4.767018 2.694827 3.733454 13 H 4.327426 4.767018 5.151337 3.404988 4.264538 14 C 2.444586 2.694827 3.404988 3.474023 4.327426 15 H 2.694827 2.491510 3.733454 3.842790 4.767018 16 H 3.404988 3.733454 4.264538 4.327426 5.151337 6 7 8 9 10 6 H 0.000000 7 C 3.406922 0.000000 8 H 3.849854 1.081256 0.000000 9 C 2.136033 2.316922 2.289146 0.000000 10 H 3.078796 2.289146 1.757105 1.081256 0.000000 11 C 2.694827 2.765096 2.973275 1.388072 2.122071 12 H 2.491510 3.406922 3.849854 2.136033 3.078796 13 H 3.733454 3.366823 3.357801 2.154169 2.489466 14 C 3.842790 1.388072 2.122071 2.765096 2.973275 15 H 3.930897 2.136033 3.078796 3.406922 3.849854 16 H 4.767018 2.154169 2.489466 3.366823 3.357801 11 12 13 14 15 11 C 0.000000 12 H 1.082303 0.000000 13 H 1.081162 1.820313 0.000000 14 C 2.468366 2.945559 2.881247 0.000000 15 H 2.945559 3.040449 3.478408 1.082303 0.000000 16 H 2.881247 3.478408 2.889634 1.081162 1.820313 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 1.222293 1.234183 -0.200892 2 1 0 1.245755 1.520224 -1.244448 3 1 0 2.132269 1.444817 0.343615 4 6 0 1.222293 -1.234183 -0.200892 5 1 0 2.132269 -1.444817 0.343615 6 1 0 1.245755 -1.520224 -1.244448 7 6 0 0.000000 1.158461 0.452567 8 1 0 0.000000 0.878553 1.496964 9 6 0 0.000000 -1.158461 0.452567 10 1 0 0.000000 -0.878553 1.496964 11 6 0 -1.222293 -1.234183 -0.200892 12 1 0 -1.245755 -1.520224 -1.244448 13 1 0 -2.132269 -1.444817 0.343615 14 6 0 -1.222293 1.234183 -0.200892 15 1 0 -1.245755 1.520224 -1.244448 16 1 0 -2.132269 1.444817 0.343615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4183801 3.5416793 2.2877420 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 225.4582399976 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) = -231.538328171 A.U. after 12 cycles Convg = 0.2612D-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 -0.011047057 -0.008817288 -0.008766007 2 1 -0.002402585 0.002491552 -0.006297168 3 1 -0.009626079 0.006651479 -0.004145807 4 6 -0.008980543 -0.012036118 -0.007148890 5 1 0.001878509 -0.011268221 0.004856921 6 1 0.003149553 -0.006156533 -0.001952433 7 6 0.026099127 -0.042515365 0.040056243 8 1 0.008875032 -0.014431278 0.013345997 9 6 -0.035144616 0.052878704 -0.007869050 10 1 -0.011824181 0.017810093 -0.002851835 11 6 0.015086901 0.004188874 -0.005609249 12 1 0.004693199 -0.005115889 -0.001853683 13 1 0.009292941 -0.006269805 0.005331237 14 6 0.013020386 0.007407704 -0.007226366 15 1 -0.000858939 0.003532196 -0.006198418 16 1 -0.002211648 0.011649895 -0.003671491 ------------------------------------------------------------------- Cartesian Forces: Max 0.052878704 RMS 0.015169966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026747931 RMS 0.011832772 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.04995 0.01309 0.01804 0.01918 0.02206 Eigenvalues --- 0.03375 0.04234 0.00647 0.05542 0.05601 Eigenvalues --- 0.05677 0.05725 0.06131 0.07396 0.07565 Eigenvalues --- 0.07803 0.07862 0.08045 0.08141 0.08264 Eigenvalues --- 0.08277 0.10086 0.12390 0.15659 0.15758 Eigenvalues --- 0.15776 0.17471 0.32849 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34442 0.34442 Eigenvalues --- 0.34475 0.34598 0.38493 0.40457 0.40511 Eigenvalues --- 0.42146 0.609551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00408 0.57722 -0.05423 -0.00408 R6 R7 R8 R9 R10 1 -0.00301 -0.05423 0.00000 0.05423 0.00000 R11 R12 R13 R14 R15 1 0.05423 0.00301 0.00408 0.00301 0.00408 R16 A1 A2 A3 A4 1 -0.57722 0.02406 -0.00209 0.01847 -0.03869 A5 A6 A7 A8 A9 1 0.02703 -0.11132 -0.03869 -0.00209 -0.11132 A10 A11 A12 A13 A14 1 0.02406 0.02703 0.01847 0.00948 0.00000 A15 A16 A17 A18 A19 1 -0.00948 0.00948 0.00000 -0.00948 -0.01847 A20 A21 A22 A23 A24 1 -0.02703 -0.02406 -0.01847 -0.02703 -0.02406 A25 A26 A27 A28 A29 1 0.11132 0.00209 0.03869 0.11132 0.00209 A30 D1 D2 D3 D4 1 0.03869 0.00924 0.00000 0.01256 0.00000 D5 D6 D7 D8 D9 1 -0.00924 0.00331 -0.00331 -0.01256 0.00000 D10 D11 D12 D13 D14 1 -0.00464 -0.00379 0.16915 0.17000 0.05876 D15 D16 D17 D18 D19 1 0.05960 -0.05876 -0.05960 -0.16915 -0.17000 D20 D21 D22 D23 D24 1 0.00464 0.00379 -0.00379 0.17000 -0.00464 D25 D26 D27 D28 D29 1 0.16915 0.00379 -0.17000 0.00464 -0.16915 D30 D31 D32 D33 D34 1 0.05960 0.05876 -0.05960 -0.05876 0.00000 D35 D36 D37 D38 D39 1 0.01256 0.00331 -0.01256 0.00000 -0.00924 D40 D41 D42 1 -0.00331 0.00924 0.00000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 -0.00301 0.00000 0.04995 2 R2 -0.00408 -0.00408 -0.01959 0.01309 3 R3 0.57722 0.57722 0.00000 0.01804 4 R4 -0.05423 -0.05423 0.00000 0.01918 5 R5 -0.00408 -0.00408 -0.00048 0.02206 6 R6 -0.00301 -0.00301 0.00000 0.03375 7 R7 -0.05423 -0.05423 0.00000 0.04234 8 R8 0.00000 0.00000 0.00000 0.00647 9 R9 0.05423 0.05423 -0.01030 0.05542 10 R10 0.00000 0.00000 0.00000 0.05601 11 R11 0.05423 0.05423 0.00000 0.05677 12 R12 0.00301 0.00301 0.00000 0.05725 13 R13 0.00408 0.00408 0.00000 0.06131 14 R14 0.00301 0.00301 0.00000 0.07396 15 R15 0.00408 0.00408 -0.00238 0.07565 16 R16 -0.57722 -0.57722 0.00000 0.07803 17 A1 0.02406 0.02406 0.00719 0.07862 18 A2 -0.00209 -0.00209 0.00000 0.08045 19 A3 0.01847 0.01847 0.00000 0.08141 20 A4 -0.03869 -0.03869 0.00000 0.08264 21 A5 0.02703 0.02703 0.00184 0.08277 22 A6 -0.11132 -0.11132 0.00000 0.10086 23 A7 -0.03869 -0.03869 0.00000 0.12390 24 A8 -0.00209 -0.00209 -0.01554 0.15659 25 A9 -0.11132 -0.11132 0.00000 0.15758 26 A10 0.02406 0.02406 0.00000 0.15776 27 A11 0.02703 0.02703 0.00000 0.17471 28 A12 0.01847 0.01847 0.00321 0.32849 29 A13 0.00948 0.00948 0.00000 0.34434 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00948 -0.00948 0.00000 0.34436 32 A16 0.00948 0.00948 -0.00220 0.34436 33 A17 0.00000 0.00000 0.00000 0.34441 34 A18 -0.00948 -0.00948 0.00000 0.34442 35 A19 -0.01847 -0.01847 0.00000 0.34442 36 A20 -0.02703 -0.02703 -0.00777 0.34475 37 A21 -0.02406 -0.02406 0.00000 0.34598 38 A22 -0.01847 -0.01847 0.00000 0.38493 39 A23 -0.02703 -0.02703 -0.00576 0.40457 40 A24 -0.02406 -0.02406 0.00000 0.40511 41 A25 0.11132 0.11132 0.00000 0.42146 42 A26 0.00209 0.00209 0.04668 0.60955 43 A27 0.03869 0.03869 0.000001000.00000 44 A28 0.11132 0.11132 0.000001000.00000 45 A29 0.00209 0.00209 0.000001000.00000 46 A30 0.03869 0.03869 0.000001000.00000 47 D1 0.00924 0.00924 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01256 0.01256 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00924 -0.00924 0.000001000.00000 52 D6 0.00331 0.00331 0.000001000.00000 53 D7 -0.00331 -0.00331 0.000001000.00000 54 D8 -0.01256 -0.01256 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00464 -0.00464 0.000001000.00000 57 D11 -0.00379 -0.00379 0.000001000.00000 58 D12 0.16915 0.16915 0.000001000.00000 59 D13 0.17000 0.17000 0.000001000.00000 60 D14 0.05876 0.05876 0.000001000.00000 61 D15 0.05960 0.05960 0.000001000.00000 62 D16 -0.05876 -0.05876 0.000001000.00000 63 D17 -0.05960 -0.05960 0.000001000.00000 64 D18 -0.16915 -0.16915 0.000001000.00000 65 D19 -0.17000 -0.17000 0.000001000.00000 66 D20 0.00464 0.00464 0.000001000.00000 67 D21 0.00379 0.00379 0.000001000.00000 68 D22 -0.00379 -0.00379 0.000001000.00000 69 D23 0.17000 0.17000 0.000001000.00000 70 D24 -0.00464 -0.00464 0.000001000.00000 71 D25 0.16915 0.16915 0.000001000.00000 72 D26 0.00379 0.00379 0.000001000.00000 73 D27 -0.17000 -0.17000 0.000001000.00000 74 D28 0.00464 0.00464 0.000001000.00000 75 D29 -0.16915 -0.16915 0.000001000.00000 76 D30 0.05960 0.05960 0.000001000.00000 77 D31 0.05876 0.05876 0.000001000.00000 78 D32 -0.05960 -0.05960 0.000001000.00000 79 D33 -0.05876 -0.05876 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01256 0.01256 0.000001000.00000 82 D36 0.00331 0.00331 0.000001000.00000 83 D37 -0.01256 -0.01256 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00924 -0.00924 0.000001000.00000 86 D40 -0.00331 -0.00331 0.000001000.00000 87 D41 0.00924 0.00924 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.995000514D-02 Lambda=-1.91038319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.04206532 RMS(Int)= 0.00124658 Iteration 2 RMS(Cart)= 0.00144513 RMS(Int)= 0.00041383 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00041383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04526 -0.00577 0.00000 -0.00411 -0.00411 2.04115 R2 2.04310 -0.00635 0.00000 -0.00397 -0.00397 2.03913 R3 4.66454 0.02195 0.00000 -0.09264 -0.09263 4.57190 R4 2.62307 -0.02527 0.00000 -0.00568 -0.00580 2.61727 R5 2.04310 -0.00635 0.00000 -0.00397 -0.00397 2.03913 R6 2.04526 -0.00577 0.00000 -0.00411 -0.00411 2.04115 R7 2.62307 -0.02527 0.00000 -0.00568 -0.00580 2.61727 R8 2.04328 -0.01090 0.00000 -0.00081 -0.00081 2.04247 R9 2.62307 -0.02527 0.00000 -0.00609 -0.00580 2.61727 R10 2.04328 -0.01090 0.00000 -0.00081 -0.00081 2.04247 R11 2.62307 -0.02527 0.00000 -0.00609 -0.00580 2.61727 R12 2.04526 -0.00577 0.00000 -0.00413 -0.00411 2.04115 R13 2.04310 -0.00635 0.00000 -0.00400 -0.00397 2.03913 R14 2.04526 -0.00577 0.00000 -0.00413 -0.00411 2.04115 R15 2.04310 -0.00635 0.00000 -0.00400 -0.00397 2.03913 R16 4.66454 0.02195 0.00000 -0.08824 -0.09263 4.57190 A1 1.99969 0.00440 0.00000 0.00781 0.00725 2.00695 A2 1.83826 -0.02018 0.00000 -0.04014 -0.04049 1.79778 A3 2.07993 -0.00160 0.00000 -0.00194 -0.00158 2.07834 A4 1.76687 0.00200 0.00000 -0.01716 -0.01794 1.74894 A5 2.11143 -0.00174 0.00000 0.00168 0.00165 2.11308 A6 1.51622 0.01494 0.00000 0.03952 0.04065 1.55687 A7 1.76687 0.00200 0.00000 -0.01716 -0.01794 1.74894 A8 1.83826 -0.02018 0.00000 -0.04014 -0.04049 1.79778 A9 1.51622 0.01494 0.00000 0.03952 0.04065 1.55687 A10 1.99969 0.00440 0.00000 0.00781 0.00725 2.00695 A11 2.11143 -0.00174 0.00000 0.00168 0.00165 2.11308 A12 2.07993 -0.00160 0.00000 -0.00194 -0.00158 2.07834 A13 2.05877 -0.00587 0.00000 0.00756 0.00691 2.06569 A14 2.15412 0.01011 0.00000 -0.02427 -0.02493 2.12919 A15 2.05877 -0.00587 0.00000 0.00763 0.00691 2.06569 A16 2.05877 -0.00587 0.00000 0.00756 0.00691 2.06569 A17 2.15412 0.01011 0.00000 -0.02427 -0.02493 2.12919 A18 2.05877 -0.00587 0.00000 0.00763 0.00691 2.06569 A19 2.07993 -0.00160 0.00000 -0.00180 -0.00158 2.07834 A20 2.11143 -0.00174 0.00000 0.00188 0.00165 2.11308 A21 1.99969 0.00440 0.00000 0.00799 0.00725 2.00695 A22 2.07993 -0.00160 0.00000 -0.00180 -0.00158 2.07834 A23 2.11143 -0.00174 0.00000 0.00188 0.00165 2.11308 A24 1.99969 0.00440 0.00000 0.00799 0.00725 2.00695 A25 1.51622 0.01494 0.00000 0.03867 0.04065 1.55687 A26 1.83826 -0.02018 0.00000 -0.04016 -0.04049 1.79778 A27 1.76687 0.00200 0.00000 -0.01746 -0.01794 1.74894 A28 1.51622 0.01494 0.00000 0.03867 0.04065 1.55687 A29 1.83826 -0.02018 0.00000 -0.04016 -0.04049 1.79778 A30 1.76687 0.00200 0.00000 -0.01746 -0.01794 1.74894 D1 2.08754 -0.00204 0.00000 -0.01413 -0.01366 2.07388 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08423 -0.00073 0.00000 -0.00551 -0.00516 -2.08939 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08754 0.00204 0.00000 0.01413 0.01366 -2.07388 D6 2.11141 0.00131 0.00000 0.00862 0.00850 2.11991 D7 -2.11141 -0.00131 0.00000 -0.00862 -0.00850 -2.11991 D8 2.08423 0.00073 0.00000 0.00551 0.00516 2.08939 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.13317 -0.00046 0.00000 -0.01209 -0.01183 3.13818 D11 0.17444 0.01183 0.00000 0.05194 0.05288 0.22732 D12 -0.46373 0.00326 0.00000 0.00813 0.00804 -0.45569 D13 2.84388 0.01554 0.00000 0.07216 0.07275 2.91663 D14 1.30309 0.01446 0.00000 0.01194 0.01185 1.31494 D15 -1.67248 0.02675 0.00000 0.07597 0.07656 -1.59593 D16 -1.30309 -0.01446 0.00000 -0.01194 -0.01185 -1.31494 D17 1.67248 -0.02675 0.00000 -0.07597 -0.07656 1.59593 D18 0.46373 -0.00326 0.00000 -0.00813 -0.00804 0.45569 D19 -2.84388 -0.01554 0.00000 -0.07216 -0.07275 -2.91663 D20 3.13317 0.00046 0.00000 0.01209 0.01183 -3.13818 D21 -0.17444 -0.01183 0.00000 -0.05194 -0.05288 -0.22732 D22 -0.17444 -0.01183 0.00000 -0.05191 -0.05288 -0.22732 D23 -2.84388 -0.01554 0.00000 -0.07345 -0.07275 -2.91663 D24 3.13317 0.00046 0.00000 0.01212 0.01183 -3.13818 D25 0.46373 -0.00326 0.00000 -0.00942 -0.00804 0.45569 D26 0.17444 0.01183 0.00000 0.05191 0.05288 0.22732 D27 2.84388 0.01554 0.00000 0.07345 0.07275 2.91663 D28 -3.13317 -0.00046 0.00000 -0.01212 -0.01183 3.13818 D29 -0.46373 0.00326 0.00000 0.00942 0.00804 -0.45569 D30 1.67248 -0.02675 0.00000 -0.07643 -0.07656 1.59593 D31 -1.30309 -0.01446 0.00000 -0.01239 -0.01185 -1.31494 D32 -1.67248 0.02675 0.00000 0.07643 0.07656 -1.59593 D33 1.30309 0.01446 0.00000 0.01239 0.01185 1.31494 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08423 0.00073 0.00000 0.00542 0.00516 2.08939 D36 -2.11141 -0.00131 0.00000 -0.00865 -0.00850 -2.11991 D37 -2.08423 -0.00073 0.00000 -0.00542 -0.00516 -2.08939 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.08754 -0.00204 0.00000 -0.01406 -0.01366 2.07388 D40 2.11141 0.00131 0.00000 0.00865 0.00850 2.11991 D41 -2.08754 0.00204 0.00000 0.01406 0.01366 -2.07388 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026748 0.000450 NO RMS Force 0.011833 0.000300 NO Maximum Displacement 0.125035 0.001800 NO RMS Displacement 0.042634 0.001200 NO Predicted change in Energy=-1.671514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226529 -0.360096 0.112419 2 1 0 0.086494 -0.229545 1.175445 3 1 0 1.222000 -0.147619 -0.245725 4 6 0 -0.977361 1.515100 -0.829665 5 1 0 -0.172185 2.023982 -1.336722 6 1 0 -1.359302 2.022446 0.044061 7 6 0 -0.612589 -1.220035 -0.576499 8 1 0 -0.464052 -1.339411 -1.640395 9 6 0 -1.797280 0.625256 -1.503560 10 1 0 -1.402091 0.121690 -2.374442 11 6 0 -2.983324 0.162786 -0.957991 12 1 0 -3.387176 0.655361 -0.085666 13 1 0 -3.708143 -0.359774 -1.562924 14 6 0 -1.779434 -1.712410 -0.015906 15 1 0 -1.941380 -1.596630 1.045718 16 1 0 -2.313958 -2.531375 -0.471928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080128 0.000000 3 H 1.079063 1.820937 0.000000 4 C 2.419346 2.862873 2.818299 0.000000 5 H 2.818299 3.384713 2.801763 1.079063 0.000000 6 H 2.862873 2.905481 3.384713 1.080128 1.820937 7 C 1.385000 2.130516 2.150629 2.770941 3.360884 8 H 2.123281 3.076339 2.491635 3.011478 3.389663 9 C 2.770941 3.384724 3.360884 1.385000 2.150629 10 H 3.011478 3.865353 3.389663 2.123281 2.491635 11 C 3.423791 3.758890 4.276497 2.422624 3.392638 12 H 3.758890 3.799979 4.681335 2.664562 3.711392 13 H 4.276497 4.681335 5.107479 3.392638 4.270417 14 C 2.422624 2.664562 3.392638 3.423791 4.276497 15 H 2.664562 2.449086 3.711392 3.758890 4.681335 16 H 3.392638 3.711392 4.270417 4.276497 5.107479 6 7 8 9 10 6 H 0.000000 7 C 3.384724 0.000000 8 H 3.865353 1.080828 0.000000 9 C 2.130516 2.380763 2.378263 0.000000 10 H 3.076339 2.378263 1.885088 1.080828 0.000000 11 C 2.664562 2.770941 3.011478 1.385000 2.123281 12 H 2.449086 3.384724 3.865353 2.130516 3.076339 13 H 3.711392 3.360884 3.389663 2.150629 2.491635 14 C 3.758890 1.385000 2.123281 2.770941 3.011478 15 H 3.799979 2.130516 3.076339 3.384724 3.865353 16 H 4.681335 2.150629 2.491635 3.360884 3.389663 11 12 13 14 15 11 C 0.000000 12 H 1.080128 0.000000 13 H 1.079063 1.820937 0.000000 14 C 2.419346 2.862873 2.818299 0.000000 15 H 2.862873 2.905481 3.384713 1.080128 0.000000 16 H 2.818299 3.384713 2.801763 1.079063 1.820937 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 1.211312 1.209673 -0.204062 2 1 0 1.224543 1.452740 -1.256403 3 1 0 2.135209 1.400881 0.319608 4 6 0 1.211312 -1.209673 -0.204062 5 1 0 2.135209 -1.400881 0.319608 6 1 0 1.224543 -1.452740 -1.256403 7 6 0 0.000000 1.190381 0.467187 8 1 0 0.000000 0.942544 1.519216 9 6 0 0.000000 -1.190381 0.467187 10 1 0 0.000000 -0.942544 1.519216 11 6 0 -1.211312 -1.209673 -0.204062 12 1 0 -1.224543 -1.452740 -1.256403 13 1 0 -2.135209 -1.400881 0.319608 14 6 0 -1.211312 1.209673 -0.204062 15 1 0 -1.224543 1.452740 -1.256403 16 1 0 -2.135209 1.400881 0.319608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4522061 3.5813150 2.3256103 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 226.3035036241 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) = -231.554929853 A.U. after 10 cycles Convg = 0.7634D-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 -0.007616973 -0.004920917 -0.010459232 2 1 -0.001502153 0.001975652 -0.004857356 3 1 -0.007528515 0.005065516 -0.003440833 4 6 -0.003587382 -0.011197462 -0.007305941 5 1 0.001440714 -0.008905075 0.003577891 6 1 0.002648131 -0.004488886 -0.001609619 7 6 0.018432979 -0.030809857 0.036537753 8 1 0.007108490 -0.011596439 0.011086328 9 6 -0.028621332 0.042482564 -0.000283831 10 1 -0.009653442 0.014512169 -0.002030448 11 6 0.012323434 -0.000471235 -0.006288096 12 1 0.003307693 -0.004044244 -0.001567426 13 1 0.007383165 -0.004898990 0.003958041 14 6 0.008293843 0.005805310 -0.009441387 15 1 -0.000842590 0.002420293 -0.004815163 16 1 -0.001586064 0.009071601 -0.003060683 ------------------------------------------------------------------- Cartesian Forces: Max 0.042482564 RMS 0.012184458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022033664 RMS 0.009378276 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Eigenvalues --- 0.04323 0.01092 0.01777 0.01948 0.02326 Eigenvalues --- 0.03520 0.00635 0.04388 0.05723 0.05731 Eigenvalues --- 0.05778 0.05889 0.06418 0.07456 0.07545 Eigenvalues --- 0.07723 0.07837 0.07912 0.08054 0.08280 Eigenvalues --- 0.08583 0.09848 0.12749 0.15529 0.15567 Eigenvalues --- 0.15797 0.17538 0.32838 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34442 0.34442 0.34442 Eigenvalues --- 0.34483 0.34598 0.38481 0.40420 0.40631 Eigenvalues --- 0.42631 0.609071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.48304 0.00008 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00008 0.00000 -0.00008 0.00000 R11 R12 R13 R14 R15 1 -0.00008 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48304 0.02916 0.03237 0.03336 -0.10124 A5 A6 A7 A8 A9 1 0.00812 -0.09229 -0.10124 0.03237 -0.09229 A10 A11 A12 A13 A14 1 0.02916 0.00812 0.03336 -0.00863 0.00000 A15 A16 A17 A18 A19 1 0.00863 -0.00863 0.00000 0.00863 -0.03336 A20 A21 A22 A23 A24 1 -0.00812 -0.02916 -0.03336 -0.00812 -0.02916 A25 A26 A27 A28 A29 1 0.09229 -0.03237 0.10124 0.09229 -0.03237 A30 D1 D2 D3 D4 1 0.10124 0.00551 0.00000 -0.01440 0.00000 D5 D6 D7 D8 D9 1 -0.00551 -0.01991 0.01991 0.01440 0.00000 D10 D11 D12 D13 D14 1 0.04115 0.04006 0.22654 0.22544 0.05224 D15 D16 D17 D18 D19 1 0.05115 -0.05224 -0.05115 -0.22654 -0.22544 D20 D21 D22 D23 D24 1 -0.04115 -0.04006 0.04006 0.22544 0.04115 D25 D26 D27 D28 D29 1 0.22654 -0.04006 -0.22544 -0.04115 -0.22654 D30 D31 D32 D33 D34 1 0.05115 0.05224 -0.05115 -0.05224 0.00000 D35 D36 D37 D38 D39 1 -0.01440 -0.01991 0.01440 0.00000 -0.00551 D40 D41 D42 1 0.01991 0.00551 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9488 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04323 2 R2 -0.00408 0.00000 -0.03228 0.01092 3 R3 0.57681 0.48304 0.00000 0.01777 4 R4 -0.05420 0.00008 0.00000 0.01948 5 R5 -0.00408 0.00000 -0.00747 0.02326 6 R6 -0.00301 0.00000 0.00000 0.03520 7 R7 -0.05420 0.00008 0.00000 0.00635 8 R8 0.00000 0.00000 0.00000 0.04388 9 R9 0.05420 -0.00008 -0.01704 0.05723 10 R10 0.00000 0.00000 0.00000 0.05731 11 R11 0.05420 -0.00008 0.00000 0.05778 12 R12 0.00301 0.00000 0.00000 0.05889 13 R13 0.00408 0.00000 0.00000 0.06418 14 R14 0.00301 0.00000 0.00000 0.07456 15 R15 0.00408 0.00000 -0.00624 0.07545 16 R16 -0.57681 -0.48304 0.00000 0.07723 17 A1 0.02271 0.02916 0.00917 0.07837 18 A2 -0.00321 0.03237 0.00000 0.07912 19 A3 0.01664 0.03336 0.00000 0.08054 20 A4 -0.03808 -0.10124 0.00000 0.08280 21 A5 0.02746 0.00812 0.00714 0.08583 22 A6 -0.11049 -0.09229 0.00000 0.09848 23 A7 -0.03808 -0.10124 0.00000 0.12749 24 A8 -0.00321 0.03237 0.00000 0.15529 25 A9 -0.11049 -0.09229 0.00000 0.15567 26 A10 0.02271 0.02916 -0.02486 0.15797 27 A11 0.02746 0.00812 0.00000 0.17538 28 A12 0.01664 0.03336 0.00597 0.32838 29 A13 0.00963 -0.00863 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00963 0.00863 0.00000 0.34436 32 A16 0.00963 -0.00863 -0.00244 0.34437 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00963 0.00863 0.00000 0.34442 35 A19 -0.01664 -0.03336 0.00000 0.34442 36 A20 -0.02746 -0.00812 -0.01203 0.34483 37 A21 -0.02271 -0.02916 0.00000 0.34598 38 A22 -0.01664 -0.03336 0.00000 0.38481 39 A23 -0.02746 -0.00812 0.00000 0.40420 40 A24 -0.02271 -0.02916 -0.00673 0.40631 41 A25 0.11049 0.09229 0.00000 0.42631 42 A26 0.00321 -0.03237 0.07299 0.60907 43 A27 0.03808 0.10124 0.000001000.00000 44 A28 0.11049 0.09229 0.000001000.00000 45 A29 0.00321 -0.03237 0.000001000.00000 46 A30 0.03808 0.10124 0.000001000.00000 47 D1 0.00963 0.00551 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01169 -0.01440 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.00963 -0.00551 0.000001000.00000 52 D6 0.00207 -0.01991 0.000001000.00000 53 D7 -0.00207 0.01991 0.000001000.00000 54 D8 -0.01169 0.01440 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00460 0.04115 0.000001000.00000 57 D11 -0.00338 0.04006 0.000001000.00000 58 D12 0.16932 0.22654 0.000001000.00000 59 D13 0.17054 0.22544 0.000001000.00000 60 D14 0.06001 0.05224 0.000001000.00000 61 D15 0.06124 0.05115 0.000001000.00000 62 D16 -0.06001 -0.05224 0.000001000.00000 63 D17 -0.06124 -0.05115 0.000001000.00000 64 D18 -0.16932 -0.22654 0.000001000.00000 65 D19 -0.17054 -0.22544 0.000001000.00000 66 D20 0.00460 -0.04115 0.000001000.00000 67 D21 0.00338 -0.04006 0.000001000.00000 68 D22 -0.00338 0.04006 0.000001000.00000 69 D23 0.17054 0.22544 0.000001000.00000 70 D24 -0.00460 0.04115 0.000001000.00000 71 D25 0.16932 0.22654 0.000001000.00000 72 D26 0.00338 -0.04006 0.000001000.00000 73 D27 -0.17054 -0.22544 0.000001000.00000 74 D28 0.00460 -0.04115 0.000001000.00000 75 D29 -0.16932 -0.22654 0.000001000.00000 76 D30 0.06124 0.05115 0.000001000.00000 77 D31 0.06001 0.05224 0.000001000.00000 78 D32 -0.06124 -0.05115 0.000001000.00000 79 D33 -0.06001 -0.05224 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01169 -0.01440 0.000001000.00000 82 D36 0.00207 -0.01991 0.000001000.00000 83 D37 -0.01169 0.01440 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.00963 -0.00551 0.000001000.00000 86 D40 -0.00207 0.01991 0.000001000.00000 87 D41 0.00963 0.00551 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.323385359D-02 Lambda=-3.84755208D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04478289 RMS(Int)= 0.00121889 Iteration 2 RMS(Cart)= 0.00156999 RMS(Int)= 0.00035562 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00035561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04115 -0.00435 0.00000 -0.00475 -0.00475 2.03639 R2 2.03913 -0.00481 0.00000 -0.00490 -0.00490 2.03423 R3 4.57190 0.01483 0.00000 -0.09358 -0.09358 4.47832 R4 2.61727 -0.01831 0.00000 -0.00552 -0.00552 2.61175 R5 2.03913 -0.00481 0.00000 -0.00490 -0.00490 2.03423 R6 2.04115 -0.00435 0.00000 -0.00475 -0.00475 2.03639 R7 2.61727 -0.01831 0.00000 -0.00552 -0.00552 2.61175 R8 2.04247 -0.00865 0.00000 -0.00186 -0.00186 2.04061 R9 2.61727 -0.01831 0.00000 -0.00552 -0.00552 2.61175 R10 2.04247 -0.00865 0.00000 -0.00186 -0.00186 2.04061 R11 2.61727 -0.01831 0.00000 -0.00552 -0.00552 2.61175 R12 2.04115 -0.00435 0.00000 -0.00475 -0.00475 2.03639 R13 2.03913 -0.00481 0.00000 -0.00490 -0.00490 2.03423 R14 2.04115 -0.00435 0.00000 -0.00475 -0.00475 2.03639 R15 2.03913 -0.00481 0.00000 -0.00490 -0.00490 2.03423 R16 4.57190 0.01483 0.00000 -0.09358 -0.09358 4.47832 A1 2.00695 0.00312 0.00000 0.00735 0.00671 2.01365 A2 1.79778 -0.01666 0.00000 -0.04743 -0.04769 1.75008 A3 2.07834 -0.00091 0.00000 -0.00141 -0.00091 2.07743 A4 1.74894 0.00170 0.00000 -0.01356 -0.01415 1.73478 A5 2.11308 -0.00139 0.00000 0.00143 0.00138 2.11446 A6 1.55687 0.01236 0.00000 0.04239 0.04316 1.60002 A7 1.74894 0.00170 0.00000 -0.01356 -0.01415 1.73478 A8 1.79778 -0.01666 0.00000 -0.04743 -0.04769 1.75008 A9 1.55687 0.01236 0.00000 0.04239 0.04316 1.60002 A10 2.00695 0.00312 0.00000 0.00735 0.00671 2.01365 A11 2.11308 -0.00139 0.00000 0.00143 0.00138 2.11446 A12 2.07834 -0.00091 0.00000 -0.00141 -0.00091 2.07743 A13 2.06569 -0.00540 0.00000 0.00353 0.00306 2.06875 A14 2.12919 0.00896 0.00000 -0.01787 -0.01826 2.11093 A15 2.06569 -0.00540 0.00000 0.00353 0.00306 2.06875 A16 2.06569 -0.00540 0.00000 0.00353 0.00306 2.06875 A17 2.12919 0.00896 0.00000 -0.01787 -0.01826 2.11093 A18 2.06569 -0.00540 0.00000 0.00353 0.00306 2.06875 A19 2.07834 -0.00091 0.00000 -0.00141 -0.00091 2.07743 A20 2.11308 -0.00139 0.00000 0.00143 0.00138 2.11446 A21 2.00695 0.00312 0.00000 0.00735 0.00671 2.01365 A22 2.07834 -0.00091 0.00000 -0.00141 -0.00091 2.07743 A23 2.11308 -0.00139 0.00000 0.00143 0.00138 2.11446 A24 2.00695 0.00312 0.00000 0.00735 0.00671 2.01365 A25 1.55687 0.01236 0.00000 0.04239 0.04316 1.60002 A26 1.79778 -0.01666 0.00000 -0.04743 -0.04769 1.75008 A27 1.74894 0.00170 0.00000 -0.01356 -0.01415 1.73478 A28 1.55687 0.01236 0.00000 0.04239 0.04316 1.60002 A29 1.79778 -0.01666 0.00000 -0.04743 -0.04769 1.75008 A30 1.74894 0.00170 0.00000 -0.01356 -0.01415 1.73478 D1 2.07388 -0.00156 0.00000 -0.01276 -0.01219 2.06169 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08939 -0.00032 0.00000 -0.00399 -0.00345 -2.09284 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.07388 0.00156 0.00000 0.01276 0.01219 -2.06169 D6 2.11991 0.00124 0.00000 0.00877 0.00874 2.12865 D7 -2.11991 -0.00124 0.00000 -0.00877 -0.00874 -2.12865 D8 2.08939 0.00032 0.00000 0.00399 0.00345 2.09284 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13818 -0.00025 0.00000 -0.00732 -0.00714 3.13105 D11 0.22732 0.00978 0.00000 0.04644 0.04640 0.27372 D12 -0.45569 0.00259 0.00000 0.01308 0.01301 -0.44267 D13 2.91663 0.01263 0.00000 0.06684 0.06656 2.98318 D14 1.31494 0.01200 0.00000 0.02328 0.02323 1.33817 D15 -1.59593 0.02203 0.00000 0.07704 0.07677 -1.51916 D16 -1.31494 -0.01200 0.00000 -0.02328 -0.02323 -1.33817 D17 1.59593 -0.02203 0.00000 -0.07704 -0.07677 1.51916 D18 0.45569 -0.00259 0.00000 -0.01308 -0.01301 0.44267 D19 -2.91663 -0.01263 0.00000 -0.06684 -0.06656 -2.98318 D20 -3.13818 0.00025 0.00000 0.00732 0.00714 -3.13105 D21 -0.22732 -0.00978 0.00000 -0.04644 -0.04640 -0.27372 D22 -0.22732 -0.00978 0.00000 -0.04644 -0.04640 -0.27372 D23 -2.91663 -0.01263 0.00000 -0.06684 -0.06656 -2.98318 D24 -3.13818 0.00025 0.00000 0.00732 0.00714 -3.13105 D25 0.45569 -0.00259 0.00000 -0.01308 -0.01301 0.44267 D26 0.22732 0.00978 0.00000 0.04644 0.04640 0.27372 D27 2.91663 0.01263 0.00000 0.06684 0.06656 2.98318 D28 3.13818 -0.00025 0.00000 -0.00732 -0.00714 3.13105 D29 -0.45569 0.00259 0.00000 0.01308 0.01301 -0.44267 D30 1.59593 -0.02203 0.00000 -0.07704 -0.07677 1.51916 D31 -1.31494 -0.01200 0.00000 -0.02328 -0.02323 -1.33817 D32 -1.59593 0.02203 0.00000 0.07704 0.07677 -1.51916 D33 1.31494 0.01200 0.00000 0.02328 0.02323 1.33817 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.08939 0.00032 0.00000 0.00399 0.00345 2.09284 D36 -2.11991 -0.00124 0.00000 -0.00877 -0.00874 -2.12865 D37 -2.08939 -0.00032 0.00000 -0.00399 -0.00345 -2.09284 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.07388 -0.00156 0.00000 -0.01276 -0.01219 2.06169 D40 2.11991 0.00124 0.00000 0.00877 0.00874 2.12865 D41 -2.07388 0.00156 0.00000 0.01276 0.01219 -2.06169 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022034 0.000450 NO RMS Force 0.009378 0.000300 NO Maximum Displacement 0.128530 0.001800 NO RMS Displacement 0.044955 0.001200 NO Predicted change in Energy=-1.444470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207700 -0.346598 0.099763 2 1 0 0.035880 -0.177202 1.150017 3 1 0 1.198742 -0.112383 -0.249189 4 6 0 -0.971548 1.490216 -0.823038 5 1 0 -0.155402 1.996850 -1.308852 6 1 0 -1.334619 1.957507 0.077555 7 6 0 -0.592255 -1.250489 -0.573429 8 1 0 -0.419493 -1.406699 -1.627854 9 6 0 -1.811698 0.648931 -1.527684 10 1 0 -1.436363 0.177191 -2.423590 11 6 0 -2.963061 0.147644 -0.950439 12 1 0 -3.339246 0.606094 -0.050685 13 1 0 -3.691737 -0.387160 -1.535078 14 6 0 -1.783812 -1.689170 -0.027637 15 1 0 -1.968747 -1.528614 1.021777 16 1 0 -2.337593 -2.496393 -0.475415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077613 0.000000 3 H 1.076470 1.820502 0.000000 4 C 2.369826 2.772750 2.758222 0.000000 5 H 2.758222 3.287723 2.721297 1.076470 0.000000 6 H 2.772750 2.754164 3.287723 1.077613 1.820502 7 C 1.382077 2.125269 2.146646 2.778063 3.358109 8 H 2.121756 3.071742 2.488907 3.056896 3.428651 9 C 2.778063 3.356504 3.358109 1.382077 2.146646 10 H 3.056896 3.881206 3.428651 2.121756 2.488907 11 C 3.376526 3.675743 4.228471 2.405172 3.380972 12 H 3.675743 3.666976 4.598799 2.642763 3.695139 13 H 4.228471 4.598799 5.064168 3.380972 4.270872 14 C 2.405172 2.642763 3.380972 3.376526 4.228471 15 H 2.642763 2.421010 3.695139 3.675743 4.598799 16 H 3.380972 3.695139 4.270872 4.228471 5.064168 6 7 8 9 10 6 H 0.000000 7 C 3.356504 0.000000 8 H 3.881206 1.079843 0.000000 9 C 2.125269 2.450600 2.484730 0.000000 10 H 3.071742 2.484730 2.043509 1.079843 0.000000 11 C 2.642763 2.778063 3.056896 1.382077 2.121756 12 H 2.421010 3.356504 3.881206 2.125269 3.071742 13 H 3.695139 3.358109 3.428651 2.146646 2.488907 14 C 3.675743 1.382077 2.121756 2.778063 3.056896 15 H 3.666976 2.125269 3.071742 3.356504 3.881206 16 H 4.598799 2.146646 2.488907 3.358109 3.428651 11 12 13 14 15 11 C 0.000000 12 H 1.077613 0.000000 13 H 1.076470 1.820502 0.000000 14 C 2.369826 2.772750 2.758222 0.000000 15 H 2.772750 2.754164 3.287723 1.077613 0.000000 16 H 2.758222 3.287723 2.721297 1.076470 1.820502 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 1.202586 1.184913 -0.204982 2 1 0 1.210505 1.377082 -1.265293 3 1 0 2.135436 1.360648 0.302655 4 6 0 1.202586 -1.184913 -0.204982 5 1 0 2.135436 -1.360648 0.302655 6 1 0 1.210505 -1.377082 -1.265293 7 6 0 0.000000 1.225300 0.474939 8 1 0 0.000000 1.021755 1.535425 9 6 0 0.000000 -1.225300 0.474939 10 1 0 0.000000 -1.021755 1.535425 11 6 0 -1.202586 -1.184913 -0.204982 12 1 0 -1.210505 -1.377082 -1.265293 13 1 0 -2.135436 -1.360648 0.302655 14 6 0 -1.202586 1.184913 -0.204982 15 1 0 -1.210505 1.377082 -1.265293 16 1 0 -2.135436 1.360648 0.302655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840144 3.6192502 2.3577668 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 227.1219997906 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) (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) = -231.569405044 A.U. after 10 cycles Convg = 0.7797D-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 -0.005305728 -0.001118260 -0.011305326 2 1 -0.000576323 0.001341017 -0.002978344 3 1 -0.005004807 0.003650471 -0.002821517 4 6 0.000840442 -0.010691616 -0.006495741 5 1 0.001383061 -0.006299358 0.002177206 6 1 0.001897735 -0.002512609 -0.001042311 7 6 0.011925626 -0.020676843 0.031476366 8 1 0.005719590 -0.009313133 0.008735551 9 6 -0.022128186 0.032365827 0.004828111 10 1 -0.007682213 0.011561694 -0.001751812 11 6 0.010141113 -0.004421598 -0.005900759 12 1 0.001709620 -0.002639426 -0.001054345 13 1 0.005118717 -0.003780977 0.002416183 14 6 0.003994943 0.005151758 -0.010710344 15 1 -0.000764438 0.001214200 -0.002990378 16 1 -0.001269151 0.006168852 -0.002582540 ------------------------------------------------------------------- Cartesian Forces: Max 0.032365827 RMS 0.009542378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017336731 RMS 0.007062952 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.04279 0.01425 0.01734 0.01973 0.02565 Eigenvalues --- 0.03668 0.00623 0.04574 0.05741 0.05795 Eigenvalues --- 0.05860 0.06070 0.06636 0.07440 0.07540 Eigenvalues --- 0.07694 0.07702 0.07807 0.07914 0.08456 Eigenvalues --- 0.08866 0.09542 0.13227 0.15295 0.15334 Eigenvalues --- 0.15781 0.17691 0.32781 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34491 0.34598 0.38485 0.40361 0.40688 Eigenvalues --- 0.42625 0.599461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.47225 -0.00015 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00015 0.00000 0.00015 0.00000 R11 R12 R13 R14 R15 1 0.00015 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47225 0.03137 0.03521 0.03657 -0.10177 A5 A6 A7 A8 A9 1 -0.00180 -0.09045 -0.10177 0.03521 -0.09045 A10 A11 A12 A13 A14 1 0.03137 -0.00180 0.03657 -0.01090 0.00000 A15 A16 A17 A18 A19 1 0.01090 -0.01090 0.00000 0.01090 -0.03657 A20 A21 A22 A23 A24 1 0.00180 -0.03137 -0.03657 0.00180 -0.03137 A25 A26 A27 A28 A29 1 0.09045 -0.03521 0.10177 0.09045 -0.03521 A30 D1 D2 D3 D4 1 0.10177 0.01321 0.00000 -0.02193 0.00000 D5 D6 D7 D8 D9 1 -0.01321 -0.03514 0.03514 0.02193 0.00000 D10 D11 D12 D13 D14 1 0.04716 0.04543 0.22964 0.22791 0.05289 D15 D16 D17 D18 D19 1 0.05116 -0.05289 -0.05116 -0.22964 -0.22791 D20 D21 D22 D23 D24 1 -0.04716 -0.04543 0.04543 0.22791 0.04716 D25 D26 D27 D28 D29 1 0.22964 -0.04543 -0.22791 -0.04716 -0.22964 D30 D31 D32 D33 D34 1 0.05116 0.05289 -0.05116 -0.05289 0.00000 D35 D36 D37 D38 D39 1 -0.02193 -0.03514 0.02193 0.00000 -0.01321 D40 D41 D42 1 0.03514 0.01321 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9384 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04279 2 R2 -0.00408 0.00000 -0.02706 0.01425 3 R3 0.57680 0.47225 0.00000 0.01734 4 R4 -0.05421 -0.00015 0.00000 0.01973 5 R5 -0.00408 0.00000 -0.01403 0.02565 6 R6 -0.00301 0.00000 0.00000 0.03668 7 R7 -0.05421 -0.00015 0.00000 0.00623 8 R8 0.00000 0.00000 0.00000 0.04574 9 R9 0.05421 0.00015 0.00000 0.05741 10 R10 0.00000 0.00000 0.00000 0.05795 11 R11 0.05421 0.00015 -0.01441 0.05860 12 R12 0.00301 0.00000 0.00000 0.06070 13 R13 0.00408 0.00000 0.00000 0.06636 14 R14 0.00301 0.00000 0.00796 0.07440 15 R15 0.00408 0.00000 0.00000 0.07540 16 R16 -0.57680 -0.47225 0.00000 0.07694 17 A1 0.02119 0.03137 0.00000 0.07702 18 A2 -0.00382 0.03521 0.00345 0.07807 19 A3 0.01447 0.03657 0.00000 0.07914 20 A4 -0.03782 -0.10177 0.00000 0.08456 21 A5 0.02833 -0.00180 0.00664 0.08866 22 A6 -0.10986 -0.09045 0.00000 0.09542 23 A7 -0.03782 -0.10177 0.00000 0.13227 24 A8 -0.00382 0.03521 0.00000 0.15295 25 A9 -0.10986 -0.09045 0.00000 0.15334 26 A10 0.02119 0.03137 -0.01751 0.15781 27 A11 0.02833 -0.00180 0.00000 0.17691 28 A12 0.01447 0.03657 0.00595 0.32781 29 A13 0.00970 -0.01090 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00970 0.01090 0.00000 0.34436 32 A16 0.00970 -0.01090 -0.00102 0.34438 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00970 0.01090 0.00000 0.34442 35 A19 -0.01447 -0.03657 0.00000 0.34442 36 A20 -0.02833 0.00180 -0.00756 0.34491 37 A21 -0.02119 -0.03137 0.00000 0.34598 38 A22 -0.01447 -0.03657 0.00000 0.38485 39 A23 -0.02833 0.00180 0.00000 0.40361 40 A24 -0.02119 -0.03137 -0.00192 0.40688 41 A25 0.10986 0.09045 0.00000 0.42625 42 A26 0.00382 -0.03521 0.05225 0.59946 43 A27 0.03782 0.10177 0.000001000.00000 44 A28 0.10986 0.09045 0.000001000.00000 45 A29 0.00382 -0.03521 0.000001000.00000 46 A30 0.03782 0.10177 0.000001000.00000 47 D1 0.01016 0.01321 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.01050 -0.02193 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01016 -0.01321 0.000001000.00000 52 D6 0.00034 -0.03514 0.000001000.00000 53 D7 -0.00034 0.03514 0.000001000.00000 54 D8 -0.01050 0.02193 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00479 0.04716 0.000001000.00000 57 D11 -0.00325 0.04543 0.000001000.00000 58 D12 0.16928 0.22964 0.000001000.00000 59 D13 0.17082 0.22791 0.000001000.00000 60 D14 0.06060 0.05289 0.000001000.00000 61 D15 0.06214 0.05116 0.000001000.00000 62 D16 -0.06060 -0.05289 0.000001000.00000 63 D17 -0.06214 -0.05116 0.000001000.00000 64 D18 -0.16928 -0.22964 0.000001000.00000 65 D19 -0.17082 -0.22791 0.000001000.00000 66 D20 0.00479 -0.04716 0.000001000.00000 67 D21 0.00325 -0.04543 0.000001000.00000 68 D22 -0.00325 0.04543 0.000001000.00000 69 D23 0.17082 0.22791 0.000001000.00000 70 D24 -0.00479 0.04716 0.000001000.00000 71 D25 0.16928 0.22964 0.000001000.00000 72 D26 0.00325 -0.04543 0.000001000.00000 73 D27 -0.17082 -0.22791 0.000001000.00000 74 D28 0.00479 -0.04716 0.000001000.00000 75 D29 -0.16928 -0.22964 0.000001000.00000 76 D30 0.06214 0.05116 0.000001000.00000 77 D31 0.06060 0.05289 0.000001000.00000 78 D32 -0.06214 -0.05116 0.000001000.00000 79 D33 -0.06060 -0.05289 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.01050 -0.02193 0.000001000.00000 82 D36 0.00034 -0.03514 0.000001000.00000 83 D37 -0.01050 0.02193 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01016 -0.01321 0.000001000.00000 86 D40 -0.00034 0.03514 0.000001000.00000 87 D41 0.01016 0.01321 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.278826492D-02 Lambda=-2.98324084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04481798 RMS(Int)= 0.00105048 Iteration 2 RMS(Cart)= 0.00153697 RMS(Int)= 0.00025178 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00025178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03639 -0.00260 0.00000 -0.00274 -0.00274 2.03365 R2 2.03423 -0.00290 0.00000 -0.00287 -0.00287 2.03136 R3 4.47832 0.00876 0.00000 -0.10572 -0.10572 4.37260 R4 2.61175 -0.01184 0.00000 -0.00198 -0.00198 2.60977 R5 2.03423 -0.00290 0.00000 -0.00287 -0.00287 2.03136 R6 2.03639 -0.00260 0.00000 -0.00274 -0.00274 2.03365 R7 2.61175 -0.01184 0.00000 -0.00198 -0.00198 2.60977 R8 2.04061 -0.00627 0.00000 -0.00134 -0.00134 2.03926 R9 2.61175 -0.01184 0.00000 -0.00198 -0.00198 2.60977 R10 2.04061 -0.00627 0.00000 -0.00134 -0.00134 2.03926 R11 2.61175 -0.01184 0.00000 -0.00198 -0.00198 2.60977 R12 2.03639 -0.00260 0.00000 -0.00274 -0.00274 2.03365 R13 2.03423 -0.00290 0.00000 -0.00287 -0.00287 2.03136 R14 2.03639 -0.00260 0.00000 -0.00274 -0.00274 2.03365 R15 2.03423 -0.00290 0.00000 -0.00287 -0.00287 2.03136 R16 4.47832 0.00876 0.00000 -0.10572 -0.10572 4.37260 A1 2.01365 0.00195 0.00000 0.00434 0.00382 2.01748 A2 1.75008 -0.01290 0.00000 -0.04704 -0.04713 1.70295 A3 2.07743 -0.00031 0.00000 -0.00020 0.00038 2.07782 A4 1.73478 0.00164 0.00000 -0.00808 -0.00829 1.72650 A5 2.11446 -0.00114 0.00000 0.00017 0.00007 2.11453 A6 1.60002 0.00951 0.00000 0.04282 0.04289 1.64292 A7 1.73478 0.00164 0.00000 -0.00808 -0.00829 1.72650 A8 1.75008 -0.01290 0.00000 -0.04704 -0.04713 1.70295 A9 1.60002 0.00951 0.00000 0.04282 0.04289 1.64292 A10 2.01365 0.00195 0.00000 0.00434 0.00382 2.01748 A11 2.11446 -0.00114 0.00000 0.00017 0.00007 2.11453 A12 2.07743 -0.00031 0.00000 -0.00020 0.00038 2.07782 A13 2.06875 -0.00513 0.00000 -0.00253 -0.00281 2.06594 A14 2.11093 0.00857 0.00000 -0.00543 -0.00569 2.10524 A15 2.06875 -0.00513 0.00000 -0.00253 -0.00281 2.06594 A16 2.06875 -0.00513 0.00000 -0.00253 -0.00281 2.06594 A17 2.11093 0.00857 0.00000 -0.00543 -0.00569 2.10524 A18 2.06875 -0.00513 0.00000 -0.00253 -0.00281 2.06594 A19 2.07743 -0.00031 0.00000 -0.00020 0.00038 2.07782 A20 2.11446 -0.00114 0.00000 0.00017 0.00007 2.11453 A21 2.01365 0.00195 0.00000 0.00434 0.00382 2.01748 A22 2.07743 -0.00031 0.00000 -0.00020 0.00038 2.07782 A23 2.11446 -0.00114 0.00000 0.00017 0.00007 2.11453 A24 2.01365 0.00195 0.00000 0.00434 0.00382 2.01748 A25 1.60002 0.00951 0.00000 0.04282 0.04289 1.64292 A26 1.75008 -0.01290 0.00000 -0.04704 -0.04713 1.70295 A27 1.73478 0.00164 0.00000 -0.00808 -0.00829 1.72650 A28 1.60002 0.00951 0.00000 0.04282 0.04289 1.64292 A29 1.75008 -0.01290 0.00000 -0.04704 -0.04713 1.70295 A30 1.73478 0.00164 0.00000 -0.00808 -0.00829 1.72650 D1 2.06169 -0.00113 0.00000 -0.01117 -0.01067 2.05102 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09284 -0.00005 0.00000 -0.00298 -0.00239 -2.09523 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.06169 0.00113 0.00000 0.01117 0.01067 -2.05102 D6 2.12865 0.00109 0.00000 0.00820 0.00828 2.13693 D7 -2.12865 -0.00109 0.00000 -0.00820 -0.00828 -2.13693 D8 2.09284 0.00005 0.00000 0.00298 0.00239 2.09523 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13105 0.00024 0.00000 0.00346 0.00350 3.13455 D11 0.27372 0.00788 0.00000 0.04577 0.04578 0.31950 D12 -0.44267 0.00201 0.00000 0.01590 0.01589 -0.42679 D13 2.98318 0.00965 0.00000 0.05821 0.05816 3.04135 D14 1.33817 0.00970 0.00000 0.03313 0.03314 1.37131 D15 -1.51916 0.01734 0.00000 0.07545 0.07542 -1.44374 D16 -1.33817 -0.00970 0.00000 -0.03313 -0.03314 -1.37131 D17 1.51916 -0.01734 0.00000 -0.07545 -0.07542 1.44374 D18 0.44267 -0.00201 0.00000 -0.01590 -0.01589 0.42679 D19 -2.98318 -0.00965 0.00000 -0.05821 -0.05816 -3.04135 D20 -3.13105 -0.00024 0.00000 -0.00346 -0.00350 -3.13455 D21 -0.27372 -0.00788 0.00000 -0.04577 -0.04578 -0.31950 D22 -0.27372 -0.00788 0.00000 -0.04577 -0.04578 -0.31950 D23 -2.98318 -0.00965 0.00000 -0.05821 -0.05816 -3.04135 D24 -3.13105 -0.00024 0.00000 -0.00346 -0.00350 -3.13455 D25 0.44267 -0.00201 0.00000 -0.01590 -0.01589 0.42679 D26 0.27372 0.00788 0.00000 0.04577 0.04578 0.31950 D27 2.98318 0.00965 0.00000 0.05821 0.05816 3.04135 D28 3.13105 0.00024 0.00000 0.00346 0.00350 3.13455 D29 -0.44267 0.00201 0.00000 0.01590 0.01589 -0.42679 D30 1.51916 -0.01734 0.00000 -0.07545 -0.07542 1.44374 D31 -1.33817 -0.00970 0.00000 -0.03313 -0.03314 -1.37131 D32 -1.51916 0.01734 0.00000 0.07545 0.07542 -1.44374 D33 1.33817 0.00970 0.00000 0.03313 0.03314 1.37131 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09284 0.00005 0.00000 0.00298 0.00239 2.09523 D36 -2.12865 -0.00109 0.00000 -0.00820 -0.00828 -2.13693 D37 -2.09284 -0.00005 0.00000 -0.00298 -0.00239 -2.09523 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.06169 -0.00113 0.00000 -0.01117 -0.01067 2.05102 D40 2.12865 0.00109 0.00000 0.00820 0.00828 2.13693 D41 -2.06169 0.00113 0.00000 0.01117 0.01067 -2.05102 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017337 0.000450 NO RMS Force 0.007063 0.000300 NO Maximum Displacement 0.127469 0.001800 NO RMS Displacement 0.044820 0.001200 NO Predicted change in Energy=-1.136295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192220 -0.327428 0.085869 2 1 0 -0.003290 -0.115061 1.122596 3 1 0 1.179976 -0.082163 -0.260111 4 6 0 -0.959190 1.466024 -0.815149 5 1 0 -0.137331 1.969691 -1.290948 6 1 0 -1.295831 1.898218 0.111139 7 6 0 -0.576772 -1.274614 -0.561227 8 1 0 -0.375641 -1.474153 -1.602504 9 6 0 -1.827221 0.673101 -1.539746 10 1 0 -1.476085 0.239913 -2.463638 11 6 0 -2.945978 0.126638 -0.942247 12 1 0 -3.301785 0.545910 -0.017185 13 1 0 -3.674911 -0.415157 -1.517254 14 6 0 -1.794567 -1.666814 -0.041230 15 1 0 -2.009244 -1.467369 0.994271 16 1 0 -2.357604 -2.467012 -0.486417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076163 0.000000 3 H 1.074950 1.820187 0.000000 4 C 2.313881 2.677393 2.698330 0.000000 5 H 2.698330 3.192077 2.647268 1.074950 0.000000 6 H 2.677393 2.597498 3.192077 1.076163 1.820187 7 C 1.381030 2.123372 2.144475 2.778816 3.354269 8 H 2.118501 3.067890 2.481854 3.099210 3.466111 9 C 2.778816 3.322046 3.354269 1.381030 2.144475 10 H 3.099210 3.893098 3.466111 2.118501 2.481854 11 C 3.333389 3.602972 4.187171 2.399466 3.377416 12 H 3.602972 3.551908 4.532071 2.640285 3.696403 13 H 4.187171 4.532071 5.026054 3.377416 4.272376 14 C 2.399466 2.640285 3.377416 3.333389 4.187171 15 H 2.640285 2.422613 3.696403 3.602972 4.532071 16 H 3.377416 3.696403 4.272376 4.187171 5.026054 6 7 8 9 10 6 H 0.000000 7 C 3.322046 0.000000 8 H 3.893098 1.079132 0.000000 9 C 2.123372 2.512910 2.592629 0.000000 10 H 3.067890 2.592629 2.211459 1.079132 0.000000 11 C 2.640285 2.778816 3.099210 1.381030 2.118501 12 H 2.422613 3.322046 3.893098 2.123372 3.067890 13 H 3.696403 3.354269 3.466111 2.144475 2.481854 14 C 3.602972 1.381030 2.118501 2.778816 3.099210 15 H 3.551908 2.123372 3.067890 3.322046 3.893098 16 H 4.532071 2.144475 2.481854 3.354269 3.466111 11 12 13 14 15 11 C 0.000000 12 H 1.076163 0.000000 13 H 1.074950 1.820187 0.000000 14 C 2.313881 2.677393 2.698330 0.000000 15 H 2.677393 2.597498 3.192077 1.076163 0.000000 16 H 2.698330 3.192077 2.647268 1.074950 1.820187 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 1.199733 1.156941 -0.203213 2 1 0 1.211307 1.298749 -1.269929 3 1 0 2.136188 1.323634 0.297570 4 6 0 1.199733 -1.156941 -0.203213 5 1 0 2.136188 -1.323634 0.297570 6 1 0 1.211307 -1.298749 -1.269929 7 6 0 0.000000 1.256455 0.473531 8 1 0 0.000000 1.105730 1.542085 9 6 0 0.000000 -1.256455 0.473531 10 1 0 0.000000 -1.105730 1.542085 11 6 0 -1.199733 -1.156941 -0.203213 12 1 0 -1.211307 -1.298749 -1.269929 13 1 0 -2.136188 -1.323634 0.297570 14 6 0 -1.199733 1.156941 -0.203213 15 1 0 -1.211307 1.298749 -1.269929 16 1 0 -2.136188 1.323634 0.297570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4959429 3.6762453 2.3853915 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 227.8926263893 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) = -231.580787860 A.U. after 10 cycles Convg = 0.6857D-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 -0.004712063 0.000854798 -0.010936491 2 1 0.000242666 0.000469116 -0.001641294 3 1 -0.003225068 0.002219665 -0.002112087 4 6 0.002519144 -0.010408626 -0.005277828 5 1 0.000902797 -0.004209951 0.001118106 6 1 0.001120415 -0.000898078 -0.000954426 7 6 0.007669294 -0.013856869 0.026140713 8 1 0.004715533 -0.007663025 0.007041717 9 6 -0.016948115 0.024487534 0.006876761 10 1 -0.006259752 0.009432224 -0.001546813 11 6 0.009149533 -0.005938769 -0.004853669 12 1 0.000497993 -0.001317682 -0.000994244 13 1 0.003458459 -0.002487059 0.001281596 14 6 0.001918327 0.005324654 -0.010512332 15 1 -0.000379756 0.000049511 -0.001681112 16 1 -0.000669406 0.003942557 -0.001948597 ------------------------------------------------------------------- Cartesian Forces: Max 0.026140713 RMS 0.007624842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013549006 RMS 0.005342435 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 --- 0.04237 0.01673 0.01680 0.01991 0.02707 Eigenvalues --- 0.03782 0.00615 0.04781 0.05671 0.05810 Eigenvalues --- 0.06146 0.06191 0.06778 0.07246 0.07385 Eigenvalues --- 0.07728 0.07754 0.07843 0.07854 0.08661 Eigenvalues --- 0.09081 0.09222 0.13742 0.15107 0.15134 Eigenvalues --- 0.15604 0.17949 0.32719 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34491 0.34598 0.38467 0.40342 0.40669 Eigenvalues --- 0.42588 0.593451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.45754 -0.00033 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00033 0.00000 0.00033 0.00000 R11 R12 R13 R14 R15 1 0.00033 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45754 0.03420 0.03836 0.04085 -0.10329 A5 A6 A7 A8 A9 1 -0.01187 -0.08788 -0.10329 0.03836 -0.08788 A10 A11 A12 A13 A14 1 0.03420 -0.01187 0.04085 -0.01261 0.00000 A15 A16 A17 A18 A19 1 0.01261 -0.01261 0.00000 0.01261 -0.04085 A20 A21 A22 A23 A24 1 0.01187 -0.03420 -0.04085 0.01187 -0.03420 A25 A26 A27 A28 A29 1 0.08788 -0.03836 0.10329 0.08788 -0.03836 A30 D1 D2 D3 D4 1 0.10329 0.02104 0.00000 -0.03071 0.00000 D5 D6 D7 D8 D9 1 -0.02104 -0.05174 0.05174 0.03071 0.00000 D10 D11 D12 D13 D14 1 0.05289 0.05059 0.23324 0.23093 0.05201 D15 D16 D17 D18 D19 1 0.04970 -0.05201 -0.04970 -0.23324 -0.23093 D20 D21 D22 D23 D24 1 -0.05289 -0.05059 0.05059 0.23093 0.05289 D25 D26 D27 D28 D29 1 0.23324 -0.05059 -0.23093 -0.05289 -0.23324 D30 D31 D32 D33 D34 1 0.04970 0.05201 -0.04970 -0.05201 0.00000 D35 D36 D37 D38 D39 1 -0.03071 -0.05174 0.03071 0.00000 -0.02104 D40 D41 D42 1 0.05174 0.02104 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9234 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04237 2 R2 -0.00409 0.00000 -0.02150 0.01673 3 R3 0.57749 0.45754 0.00000 0.01680 4 R4 -0.05418 -0.00033 0.00000 0.01991 5 R5 -0.00409 0.00000 -0.01461 0.02707 6 R6 -0.00301 0.00000 0.00000 0.03782 7 R7 -0.05418 -0.00033 0.00000 0.00615 8 R8 0.00000 0.00000 0.00000 0.04781 9 R9 0.05418 0.00033 0.00000 0.05671 10 R10 0.00000 0.00000 0.00000 0.05810 11 R11 0.05418 0.00033 -0.01206 0.06146 12 R12 0.00301 0.00000 0.00000 0.06191 13 R13 0.00409 0.00000 0.00000 0.06778 14 R14 0.00301 0.00000 0.00763 0.07246 15 R15 0.00409 0.00000 0.00000 0.07385 16 R16 -0.57749 -0.45754 0.00000 0.07728 17 A1 0.01986 0.03420 0.00000 0.07754 18 A2 -0.00364 0.03836 0.00000 0.07843 19 A3 0.01258 0.04085 0.00026 0.07854 20 A4 -0.03819 -0.10329 0.00000 0.08661 21 A5 0.02982 -0.01187 0.00523 0.09081 22 A6 -0.10943 -0.08788 0.00000 0.09222 23 A7 -0.03819 -0.10329 0.00000 0.13742 24 A8 -0.00364 0.03836 0.00000 0.15107 25 A9 -0.10943 -0.08788 0.00000 0.15134 26 A10 0.01986 0.03420 -0.01218 0.15604 27 A11 0.02982 -0.01187 0.00000 0.17949 28 A12 0.01258 0.04085 0.00483 0.32719 29 A13 0.00948 -0.01261 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00948 0.01261 0.00000 0.34436 32 A16 0.00948 -0.01261 -0.00040 0.34438 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00948 0.01261 0.00000 0.34442 35 A19 -0.01258 -0.04085 0.00000 0.34442 36 A20 -0.02982 0.01187 -0.00467 0.34491 37 A21 -0.01986 -0.03420 0.00000 0.34598 38 A22 -0.01258 -0.04085 0.00000 0.38467 39 A23 -0.02982 0.01187 0.00000 0.40342 40 A24 -0.01986 -0.03420 -0.00053 0.40669 41 A25 0.10943 0.08788 0.00000 0.42588 42 A26 0.00364 -0.03836 0.03756 0.59345 43 A27 0.03819 0.10329 0.000001000.00000 44 A28 0.10943 0.08788 0.000001000.00000 45 A29 0.00364 -0.03836 0.000001000.00000 46 A30 0.03819 0.10329 0.000001000.00000 47 D1 0.01088 0.02104 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00911 -0.03071 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01088 -0.02104 0.000001000.00000 52 D6 -0.00177 -0.05174 0.000001000.00000 53 D7 0.00177 0.05174 0.000001000.00000 54 D8 -0.00911 0.03071 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00524 0.05289 0.000001000.00000 57 D11 -0.00350 0.05059 0.000001000.00000 58 D12 0.16887 0.23324 0.000001000.00000 59 D13 0.17060 0.23093 0.000001000.00000 60 D14 0.06015 0.05201 0.000001000.00000 61 D15 0.06189 0.04970 0.000001000.00000 62 D16 -0.06015 -0.05201 0.000001000.00000 63 D17 -0.06189 -0.04970 0.000001000.00000 64 D18 -0.16887 -0.23324 0.000001000.00000 65 D19 -0.17060 -0.23093 0.000001000.00000 66 D20 0.00524 -0.05289 0.000001000.00000 67 D21 0.00350 -0.05059 0.000001000.00000 68 D22 -0.00350 0.05059 0.000001000.00000 69 D23 0.17060 0.23093 0.000001000.00000 70 D24 -0.00524 0.05289 0.000001000.00000 71 D25 0.16887 0.23324 0.000001000.00000 72 D26 0.00350 -0.05059 0.000001000.00000 73 D27 -0.17060 -0.23093 0.000001000.00000 74 D28 0.00524 -0.05289 0.000001000.00000 75 D29 -0.16887 -0.23324 0.000001000.00000 76 D30 0.06189 0.04970 0.000001000.00000 77 D31 0.06015 0.05201 0.000001000.00000 78 D32 -0.06189 -0.04970 0.000001000.00000 79 D33 -0.06015 -0.05201 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00911 -0.03071 0.000001000.00000 82 D36 -0.00177 -0.05174 0.000001000.00000 83 D37 -0.00911 0.03071 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01088 -0.02104 0.000001000.00000 86 D40 0.00177 0.05174 0.000001000.00000 87 D41 0.01088 0.02104 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.237449622D-02 Lambda=-2.20995129D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.04350313 RMS(Int)= 0.00103483 Iteration 2 RMS(Cart)= 0.00157344 RMS(Int)= 0.00020510 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00020510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 -0.00153 0.00000 -0.00161 -0.00161 2.03205 R2 2.03136 -0.00178 0.00000 -0.00196 -0.00196 2.02941 R3 4.37260 0.00559 0.00000 -0.10600 -0.10600 4.26660 R4 2.60977 -0.00833 0.00000 -0.00192 -0.00192 2.60785 R5 2.03136 -0.00178 0.00000 -0.00196 -0.00196 2.02941 R6 2.03365 -0.00153 0.00000 -0.00161 -0.00161 2.03205 R7 2.60977 -0.00833 0.00000 -0.00192 -0.00192 2.60785 R8 2.03926 -0.00450 0.00000 -0.00047 -0.00047 2.03879 R9 2.60977 -0.00833 0.00000 -0.00192 -0.00192 2.60785 R10 2.03926 -0.00450 0.00000 -0.00047 -0.00047 2.03879 R11 2.60977 -0.00833 0.00000 -0.00192 -0.00192 2.60785 R12 2.03365 -0.00153 0.00000 -0.00161 -0.00161 2.03205 R13 2.03136 -0.00178 0.00000 -0.00196 -0.00196 2.02941 R14 2.03365 -0.00153 0.00000 -0.00161 -0.00161 2.03205 R15 2.03136 -0.00178 0.00000 -0.00196 -0.00196 2.02941 R16 4.37260 0.00559 0.00000 -0.10601 -0.10600 4.26660 A1 2.01748 0.00115 0.00000 0.00164 0.00137 2.01884 A2 1.70295 -0.00956 0.00000 -0.04216 -0.04216 1.66079 A3 2.07782 -0.00001 0.00000 -0.00017 0.00037 2.07819 A4 1.72650 0.00184 0.00000 -0.00122 -0.00128 1.72521 A5 2.11453 -0.00105 0.00000 -0.00222 -0.00247 2.11206 A6 1.64292 0.00708 0.00000 0.04309 0.04297 1.68589 A7 1.72650 0.00184 0.00000 -0.00122 -0.00128 1.72521 A8 1.70295 -0.00956 0.00000 -0.04216 -0.04216 1.66079 A9 1.64292 0.00708 0.00000 0.04309 0.04297 1.68589 A10 2.01748 0.00115 0.00000 0.00164 0.00137 2.01884 A11 2.11453 -0.00105 0.00000 -0.00222 -0.00247 2.11206 A12 2.07782 -0.00001 0.00000 -0.00017 0.00037 2.07819 A13 2.06594 -0.00399 0.00000 -0.00252 -0.00271 2.06323 A14 2.10524 0.00654 0.00000 -0.00519 -0.00541 2.09983 A15 2.06594 -0.00399 0.00000 -0.00252 -0.00271 2.06323 A16 2.06594 -0.00399 0.00000 -0.00252 -0.00271 2.06323 A17 2.10524 0.00654 0.00000 -0.00519 -0.00541 2.09983 A18 2.06594 -0.00399 0.00000 -0.00252 -0.00271 2.06323 A19 2.07782 -0.00001 0.00000 -0.00017 0.00037 2.07819 A20 2.11453 -0.00105 0.00000 -0.00222 -0.00247 2.11206 A21 2.01748 0.00115 0.00000 0.00164 0.00137 2.01884 A22 2.07782 -0.00001 0.00000 -0.00017 0.00037 2.07819 A23 2.11453 -0.00105 0.00000 -0.00222 -0.00247 2.11206 A24 2.01748 0.00115 0.00000 0.00164 0.00137 2.01884 A25 1.64292 0.00708 0.00000 0.04309 0.04297 1.68589 A26 1.70295 -0.00956 0.00000 -0.04216 -0.04216 1.66079 A27 1.72650 0.00184 0.00000 -0.00121 -0.00128 1.72521 A28 1.64292 0.00708 0.00000 0.04309 0.04297 1.68589 A29 1.70295 -0.00956 0.00000 -0.04216 -0.04216 1.66079 A30 1.72650 0.00184 0.00000 -0.00121 -0.00128 1.72521 D1 2.05102 -0.00074 0.00000 -0.00896 -0.00869 2.04233 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09523 0.00016 0.00000 -0.00148 -0.00096 -2.09619 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05102 0.00074 0.00000 0.00896 0.00869 -2.04233 D6 2.13693 0.00090 0.00000 0.00748 0.00774 2.14467 D7 -2.13693 -0.00090 0.00000 -0.00748 -0.00774 -2.14467 D8 2.09523 -0.00016 0.00000 0.00148 0.00096 2.09619 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.13455 0.00088 0.00000 0.01632 0.01634 -3.13230 D11 0.31950 0.00658 0.00000 0.05194 0.05196 0.37145 D12 -0.42679 0.00138 0.00000 0.01466 0.01468 -0.41211 D13 3.04135 0.00708 0.00000 0.05028 0.05030 3.09164 D14 1.37131 0.00785 0.00000 0.04020 0.04020 1.41151 D15 -1.44374 0.01355 0.00000 0.07581 0.07582 -1.36792 D16 -1.37131 -0.00785 0.00000 -0.04020 -0.04020 -1.41151 D17 1.44374 -0.01355 0.00000 -0.07581 -0.07582 1.36792 D18 0.42679 -0.00138 0.00000 -0.01466 -0.01468 0.41211 D19 -3.04135 -0.00708 0.00000 -0.05028 -0.05030 -3.09164 D20 -3.13455 -0.00088 0.00000 -0.01632 -0.01634 3.13230 D21 -0.31950 -0.00658 0.00000 -0.05194 -0.05196 -0.37145 D22 -0.31950 -0.00658 0.00000 -0.05193 -0.05196 -0.37145 D23 -3.04135 -0.00708 0.00000 -0.05027 -0.05030 -3.09164 D24 -3.13455 -0.00088 0.00000 -0.01632 -0.01634 3.13230 D25 0.42679 -0.00138 0.00000 -0.01466 -0.01468 0.41211 D26 0.31950 0.00658 0.00000 0.05193 0.05196 0.37145 D27 3.04135 0.00708 0.00000 0.05027 0.05030 3.09164 D28 3.13455 0.00088 0.00000 0.01632 0.01634 -3.13230 D29 -0.42679 0.00138 0.00000 0.01466 0.01468 -0.41211 D30 1.44374 -0.01355 0.00000 -0.07581 -0.07582 1.36792 D31 -1.37131 -0.00785 0.00000 -0.04020 -0.04020 -1.41151 D32 -1.44374 0.01355 0.00000 0.07581 0.07582 -1.36792 D33 1.37131 0.00785 0.00000 0.04020 0.04020 1.41151 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09523 -0.00016 0.00000 0.00148 0.00096 2.09619 D36 -2.13693 -0.00090 0.00000 -0.00748 -0.00774 -2.14467 D37 -2.09523 0.00016 0.00000 -0.00148 -0.00096 -2.09619 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.05102 -0.00074 0.00000 -0.00896 -0.00869 2.04233 D40 2.13693 0.00090 0.00000 0.00748 0.00774 2.14467 D41 -2.05102 0.00074 0.00000 0.00896 0.00869 -2.04233 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013549 0.000450 NO RMS Force 0.005342 0.000300 NO Maximum Displacement 0.133085 0.001800 NO RMS Displacement 0.043454 0.001200 NO Predicted change in Energy=-8.773134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176831 -0.308167 0.071845 2 1 0 -0.037397 -0.056330 1.095067 3 1 0 1.163704 -0.060173 -0.271484 4 6 0 -0.946666 1.441807 -0.807330 5 1 0 -0.124174 1.945843 -1.279293 6 1 0 -1.257075 1.843456 0.140628 7 6 0 -0.562760 -1.297004 -0.544312 8 1 0 -0.330347 -1.544579 -1.568363 9 6 0 -1.843974 0.698632 -1.546906 10 1 0 -1.520778 0.309651 -2.499915 11 6 0 -2.928926 0.105473 -0.934139 12 1 0 -3.268137 0.487705 0.011977 13 1 0 -3.658772 -0.436995 -1.505408 14 6 0 -1.805429 -1.644501 -0.054964 15 1 0 -2.048458 -1.412081 0.966416 16 1 0 -2.370894 -2.443012 -0.497599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075314 0.000000 3 H 1.073915 1.819374 0.000000 4 C 2.257787 2.586562 2.645135 0.000000 5 H 2.645135 3.107059 2.588129 1.073915 0.000000 6 H 2.586562 2.451073 3.107059 1.075314 1.819374 7 C 1.380016 2.121990 2.141229 2.778066 3.353895 8 H 2.115709 3.065055 2.473367 3.142852 3.508435 9 C 2.778066 3.288421 3.353895 1.380016 2.141229 10 H 3.142852 3.906182 3.508435 2.115709 2.473367 11 C 3.290718 3.536212 4.149238 2.393998 3.372348 12 H 3.536212 3.450614 4.474565 2.640227 3.698384 13 H 4.149238 4.474565 4.992078 3.372348 4.268774 14 C 2.393998 2.640227 3.372348 3.290718 4.149238 15 H 2.640227 2.428782 3.698384 3.536212 4.474565 16 H 3.372348 3.698384 4.268774 4.149238 4.992078 6 7 8 9 10 6 H 0.000000 7 C 3.288421 0.000000 8 H 3.906182 1.078883 0.000000 9 C 2.121990 2.574737 2.706201 0.000000 10 H 3.065055 2.706201 2.392297 1.078883 0.000000 11 C 2.640227 2.778066 3.142852 1.380016 2.115709 12 H 2.428782 3.288421 3.906182 2.121990 3.065055 13 H 3.698384 3.353895 3.508435 2.141229 2.473367 14 C 3.536212 1.380016 2.115709 2.778066 3.142852 15 H 3.450614 2.121990 3.065055 3.288421 3.906182 16 H 4.474565 2.141229 2.473367 3.353895 3.508435 11 12 13 14 15 11 C 0.000000 12 H 1.075314 0.000000 13 H 1.073915 1.819374 0.000000 14 C 2.257787 2.586562 2.645135 0.000000 15 H 2.586562 2.451073 3.107059 1.075314 0.000000 16 H 2.645135 3.107059 2.588129 1.073915 1.819374 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 1.196999 1.128894 -0.200242 2 1 0 1.214391 1.225536 -1.271063 3 1 0 2.134387 1.294064 0.297068 4 6 0 1.196999 -1.128894 -0.200242 5 1 0 2.134387 -1.294064 0.297068 6 1 0 1.214391 -1.225536 -1.271063 7 6 0 0.000000 1.287368 0.467982 8 1 0 0.000000 1.196148 1.543001 9 6 0 0.000000 -1.287368 0.467982 10 1 0 0.000000 -1.196148 1.543001 11 6 0 -1.196999 -1.128894 -0.200242 12 1 0 -1.214391 -1.225536 -1.271063 13 1 0 -2.134387 -1.294064 0.297068 14 6 0 -1.196999 1.128894 -0.200242 15 1 0 -1.214391 1.225536 -1.271063 16 1 0 -2.134387 1.294064 0.297068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153163 3.7303673 2.4097655 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 228.6794769490 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) (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) = -231.589562653 A.U. after 10 cycles Convg = 0.6480D-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 -0.003250898 0.002184037 -0.009700596 2 1 0.000977909 -0.000438832 -0.000669795 3 1 -0.001738521 0.001193896 -0.001332631 4 6 0.003803089 -0.008803346 -0.004180613 5 1 0.000559836 -0.002386056 0.000465910 6 1 0.000414682 0.000438458 -0.001110539 7 6 0.004349282 -0.008368010 0.020196134 8 1 0.003839669 -0.006272328 0.006077694 9 6 -0.012086231 0.017232165 0.007334790 10 1 -0.005255514 0.007894450 -0.001039593 11 6 0.007092759 -0.006585625 -0.003970167 12 1 -0.000461828 -0.000152438 -0.001166611 13 1 0.001956976 -0.001444178 0.000555288 14 6 0.000038773 0.004401759 -0.009490149 15 1 0.000101399 -0.001029728 -0.000725867 16 1 -0.000341381 0.002135774 -0.001243254 ------------------------------------------------------------------- Cartesian Forces: Max 0.020196134 RMS 0.005853665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010072991 RMS 0.003880466 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 --- 0.04189 0.01615 0.01691 0.02008 0.02802 Eigenvalues --- 0.03895 0.00607 0.04984 0.05591 0.05832 Eigenvalues --- 0.06270 0.06422 0.06810 0.07074 0.07134 Eigenvalues --- 0.07810 0.07875 0.07893 0.07931 0.08902 Eigenvalues --- 0.08922 0.09277 0.14299 0.14938 0.14948 Eigenvalues --- 0.15564 0.18227 0.32643 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34492 0.34598 0.38460 0.40337 0.40671 Eigenvalues --- 0.42520 0.589291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.43655 -0.00044 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00044 0.00000 0.00044 0.00000 R11 R12 R13 R14 R15 1 0.00044 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43655 0.03758 0.04331 0.04641 -0.10502 A5 A6 A7 A8 A9 1 -0.02241 -0.08424 -0.10502 0.04331 -0.08424 A10 A11 A12 A13 A14 1 0.03758 -0.02241 0.04641 -0.01410 0.00000 A15 A16 A17 A18 A19 1 0.01410 -0.01410 0.00000 0.01410 -0.04641 A20 A21 A22 A23 A24 1 0.02241 -0.03758 -0.04641 0.02241 -0.03758 A25 A26 A27 A28 A29 1 0.08424 -0.04331 0.10502 0.08424 -0.04331 A30 D1 D2 D3 D4 1 0.10502 0.02922 0.00000 -0.04101 0.00000 D5 D6 D7 D8 D9 1 -0.02922 -0.07023 0.07023 0.04101 0.00000 D10 D11 D12 D13 D14 1 0.06127 0.05840 0.23707 0.23420 0.05020 D15 D16 D17 D18 D19 1 0.04734 -0.05020 -0.04734 -0.23707 -0.23420 D20 D21 D22 D23 D24 1 -0.06127 -0.05840 0.05840 0.23420 0.06127 D25 D26 D27 D28 D29 1 0.23707 -0.05840 -0.23420 -0.06127 -0.23707 D30 D31 D32 D33 D34 1 0.04734 0.05020 -0.04734 -0.05020 0.00000 D35 D36 D37 D38 D39 1 -0.04101 -0.07023 0.04101 0.00000 -0.02922 D40 D41 D42 1 0.07023 0.02922 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9005 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04189 2 R2 -0.00409 0.00000 0.00000 0.01615 3 R3 0.57830 0.43655 -0.01665 0.01691 4 R4 -0.05409 -0.00044 0.00000 0.02008 5 R5 -0.00409 0.00000 -0.01156 0.02802 6 R6 -0.00301 0.00000 0.00000 0.03895 7 R7 -0.05409 -0.00044 0.00000 0.00607 8 R8 0.00000 0.00000 0.00000 0.04984 9 R9 0.05409 0.00044 0.00000 0.05591 10 R10 0.00000 0.00000 0.00000 0.05832 11 R11 0.05409 0.00044 0.00000 0.06270 12 R12 0.00301 0.00000 -0.00758 0.06422 13 R13 0.00409 0.00000 0.00000 0.06810 14 R14 0.00301 0.00000 0.00737 0.07074 15 R15 0.00409 0.00000 0.00000 0.07134 16 R16 -0.57830 -0.43655 0.00000 0.07810 17 A1 0.01904 0.03758 0.00000 0.07875 18 A2 -0.00333 0.04331 0.00000 0.07893 19 A3 0.01142 0.04641 -0.00130 0.07931 20 A4 -0.03874 -0.10502 0.00000 0.08902 21 A5 0.03219 -0.02241 0.00000 0.08922 22 A6 -0.10922 -0.08424 0.00349 0.09277 23 A7 -0.03874 -0.10502 0.00000 0.14299 24 A8 -0.00333 0.04331 0.00000 0.14938 25 A9 -0.10922 -0.08424 0.00000 0.14948 26 A10 0.01904 0.03758 -0.00781 0.15564 27 A11 0.03219 -0.02241 0.00000 0.18227 28 A12 0.01142 0.04641 0.00411 0.32643 29 A13 0.00911 -0.01410 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00911 0.01410 0.00000 0.34436 32 A16 0.00911 -0.01410 -0.00046 0.34438 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00911 0.01410 0.00000 0.34442 35 A19 -0.01142 -0.04641 0.00000 0.34442 36 A20 -0.03219 0.02241 -0.00265 0.34492 37 A21 -0.01904 -0.03758 0.00000 0.34598 38 A22 -0.01142 -0.04641 0.00000 0.38460 39 A23 -0.03219 0.02241 0.00000 0.40337 40 A24 -0.01904 -0.03758 0.00207 0.40671 41 A25 0.10922 0.08424 0.00000 0.42520 42 A26 0.00333 -0.04331 0.02644 0.58929 43 A27 0.03874 0.10502 0.000001000.00000 44 A28 0.10922 0.08424 0.000001000.00000 45 A29 0.00333 -0.04331 0.000001000.00000 46 A30 0.03874 0.10502 0.000001000.00000 47 D1 0.01184 0.02922 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00767 -0.04101 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01184 -0.02922 0.000001000.00000 52 D6 -0.00417 -0.07023 0.000001000.00000 53 D7 0.00417 0.07023 0.000001000.00000 54 D8 -0.00767 0.04101 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00567 0.06127 0.000001000.00000 57 D11 -0.00382 0.05840 0.000001000.00000 58 D12 0.16820 0.23707 0.000001000.00000 59 D13 0.17005 0.23420 0.000001000.00000 60 D14 0.05953 0.05020 0.000001000.00000 61 D15 0.06138 0.04734 0.000001000.00000 62 D16 -0.05953 -0.05020 0.000001000.00000 63 D17 -0.06138 -0.04734 0.000001000.00000 64 D18 -0.16820 -0.23707 0.000001000.00000 65 D19 -0.17005 -0.23420 0.000001000.00000 66 D20 0.00567 -0.06127 0.000001000.00000 67 D21 0.00382 -0.05840 0.000001000.00000 68 D22 -0.00382 0.05840 0.000001000.00000 69 D23 0.17005 0.23420 0.000001000.00000 70 D24 -0.00567 0.06127 0.000001000.00000 71 D25 0.16820 0.23707 0.000001000.00000 72 D26 0.00382 -0.05840 0.000001000.00000 73 D27 -0.17005 -0.23420 0.000001000.00000 74 D28 0.00567 -0.06127 0.000001000.00000 75 D29 -0.16820 -0.23707 0.000001000.00000 76 D30 0.06138 0.04734 0.000001000.00000 77 D31 0.05953 0.05020 0.000001000.00000 78 D32 -0.06138 -0.04734 0.000001000.00000 79 D33 -0.05953 -0.05020 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00767 -0.04101 0.000001000.00000 82 D36 -0.00417 -0.07023 0.000001000.00000 83 D37 -0.00767 0.04101 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01184 -0.02922 0.000001000.00000 86 D40 0.00417 0.07023 0.000001000.00000 87 D41 0.01184 0.02922 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.189155625D-02 Lambda=-1.49082911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04013837 RMS(Int)= 0.00096178 Iteration 2 RMS(Cart)= 0.00148082 RMS(Int)= 0.00019043 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00019043 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 -0.00093 0.00000 -0.00120 -0.00120 2.03085 R2 2.02941 -0.00090 0.00000 -0.00079 -0.00079 2.02861 R3 4.26660 0.00400 0.00000 -0.10357 -0.10357 4.16302 R4 2.60785 -0.00481 0.00000 0.00118 0.00118 2.60903 R5 2.02941 -0.00090 0.00000 -0.00079 -0.00079 2.02861 R6 2.03205 -0.00093 0.00000 -0.00120 -0.00120 2.03085 R7 2.60785 -0.00481 0.00000 0.00118 0.00118 2.60903 R8 2.03879 -0.00350 0.00000 -0.00078 -0.00078 2.03801 R9 2.60785 -0.00481 0.00000 0.00118 0.00118 2.60903 R10 2.03879 -0.00350 0.00000 -0.00078 -0.00078 2.03801 R11 2.60785 -0.00481 0.00000 0.00118 0.00118 2.60903 R12 2.03205 -0.00093 0.00000 -0.00120 -0.00120 2.03085 R13 2.02941 -0.00090 0.00000 -0.00079 -0.00079 2.02861 R14 2.03205 -0.00093 0.00000 -0.00120 -0.00120 2.03085 R15 2.02941 -0.00090 0.00000 -0.00079 -0.00079 2.02861 R16 4.26660 0.00400 0.00000 -0.10357 -0.10357 4.16302 A1 2.01884 0.00055 0.00000 -0.00195 -0.00205 2.01680 A2 1.66079 -0.00641 0.00000 -0.03185 -0.03174 1.62905 A3 2.07819 0.00003 0.00000 -0.00161 -0.00124 2.07694 A4 1.72521 0.00195 0.00000 0.00491 0.00498 1.73019 A5 2.11206 -0.00086 0.00000 -0.00298 -0.00336 2.10870 A6 1.68589 0.00485 0.00000 0.04089 0.04051 1.72640 A7 1.72521 0.00195 0.00000 0.00491 0.00498 1.73019 A8 1.66079 -0.00641 0.00000 -0.03185 -0.03174 1.62905 A9 1.68589 0.00485 0.00000 0.04089 0.04051 1.72640 A10 2.01884 0.00055 0.00000 -0.00195 -0.00205 2.01680 A11 2.11206 -0.00086 0.00000 -0.00298 -0.00336 2.10870 A12 2.07819 0.00003 0.00000 -0.00161 -0.00124 2.07694 A13 2.06323 -0.00329 0.00000 -0.00332 -0.00339 2.05984 A14 2.09983 0.00554 0.00000 -0.00173 -0.00195 2.09788 A15 2.06323 -0.00329 0.00000 -0.00332 -0.00339 2.05984 A16 2.06323 -0.00329 0.00000 -0.00332 -0.00339 2.05984 A17 2.09983 0.00554 0.00000 -0.00173 -0.00195 2.09788 A18 2.06323 -0.00329 0.00000 -0.00332 -0.00339 2.05984 A19 2.07819 0.00003 0.00000 -0.00161 -0.00124 2.07694 A20 2.11206 -0.00086 0.00000 -0.00298 -0.00336 2.10870 A21 2.01884 0.00055 0.00000 -0.00195 -0.00205 2.01680 A22 2.07819 0.00003 0.00000 -0.00161 -0.00124 2.07694 A23 2.11206 -0.00086 0.00000 -0.00298 -0.00336 2.10870 A24 2.01884 0.00055 0.00000 -0.00195 -0.00205 2.01680 A25 1.68589 0.00485 0.00000 0.04089 0.04051 1.72640 A26 1.66079 -0.00641 0.00000 -0.03185 -0.03174 1.62905 A27 1.72521 0.00195 0.00000 0.00491 0.00498 1.73019 A28 1.68589 0.00485 0.00000 0.04089 0.04051 1.72640 A29 1.66079 -0.00641 0.00000 -0.03185 -0.03174 1.62905 A30 1.72521 0.00195 0.00000 0.00491 0.00498 1.73019 D1 2.04233 -0.00050 0.00000 -0.00815 -0.00810 2.03422 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09619 0.00033 0.00000 0.00056 0.00096 -2.09523 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04233 0.00050 0.00000 0.00815 0.00810 -2.03422 D6 2.14467 0.00083 0.00000 0.00870 0.00906 2.15373 D7 -2.14467 -0.00083 0.00000 -0.00870 -0.00906 -2.15373 D8 2.09619 -0.00033 0.00000 -0.00056 -0.00096 2.09523 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.13230 0.00154 0.00000 0.03347 0.03341 -3.09889 D11 0.37145 0.00545 0.00000 0.05980 0.05981 0.43127 D12 -0.41211 0.00091 0.00000 0.01532 0.01537 -0.39674 D13 3.09164 0.00482 0.00000 0.04165 0.04177 3.13342 D14 1.41151 0.00617 0.00000 0.04700 0.04702 1.45854 D15 -1.36792 0.01007 0.00000 0.07333 0.07343 -1.29449 D16 -1.41151 -0.00617 0.00000 -0.04700 -0.04702 -1.45854 D17 1.36792 -0.01007 0.00000 -0.07333 -0.07343 1.29449 D18 0.41211 -0.00091 0.00000 -0.01532 -0.01537 0.39674 D19 -3.09164 -0.00482 0.00000 -0.04165 -0.04177 -3.13342 D20 3.13230 -0.00154 0.00000 -0.03347 -0.03341 3.09889 D21 -0.37145 -0.00545 0.00000 -0.05980 -0.05981 -0.43127 D22 -0.37145 -0.00545 0.00000 -0.05980 -0.05981 -0.43127 D23 -3.09164 -0.00482 0.00000 -0.04165 -0.04177 -3.13342 D24 3.13230 -0.00154 0.00000 -0.03347 -0.03341 3.09889 D25 0.41211 -0.00091 0.00000 -0.01532 -0.01537 0.39674 D26 0.37145 0.00545 0.00000 0.05980 0.05981 0.43127 D27 3.09164 0.00482 0.00000 0.04165 0.04177 3.13342 D28 -3.13230 0.00154 0.00000 0.03347 0.03341 -3.09889 D29 -0.41211 0.00091 0.00000 0.01532 0.01537 -0.39674 D30 1.36792 -0.01007 0.00000 -0.07333 -0.07343 1.29449 D31 -1.41151 -0.00617 0.00000 -0.04700 -0.04702 -1.45854 D32 -1.36792 0.01007 0.00000 0.07333 0.07343 -1.29449 D33 1.41151 0.00617 0.00000 0.04700 0.04702 1.45854 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09619 -0.00033 0.00000 -0.00056 -0.00096 2.09523 D36 -2.14467 -0.00083 0.00000 -0.00870 -0.00906 -2.15373 D37 -2.09619 0.00033 0.00000 0.00056 0.00096 -2.09523 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.04233 -0.00050 0.00000 -0.00814 -0.00810 2.03422 D40 2.14467 0.00083 0.00000 0.00870 0.00906 2.15373 D41 -2.04233 0.00050 0.00000 0.00814 0.00810 -2.03422 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010073 0.000450 NO RMS Force 0.003880 0.000300 NO Maximum Displacement 0.139478 0.001800 NO RMS Displacement 0.040032 0.001200 NO Predicted change in Energy=-6.220696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164050 -0.288104 0.057737 2 1 0 -0.060434 -0.004534 1.069730 3 1 0 1.152467 -0.044542 -0.283005 4 6 0 -0.932174 1.419389 -0.800095 5 1 0 -0.113325 1.927071 -1.273529 6 1 0 -1.218929 1.799955 0.163168 7 6 0 -0.551461 -1.315706 -0.523848 8 1 0 -0.286211 -1.614098 -1.525698 9 6 0 -1.860627 0.723469 -1.548315 10 1 0 -1.568659 0.383460 -2.529257 11 6 0 -2.914217 0.083200 -0.926890 12 1 0 -3.244061 0.434719 0.033617 13 1 0 -3.645952 -0.454439 -1.499518 14 6 0 -1.817994 -1.624292 -0.069059 15 1 0 -2.085565 -1.369770 0.940179 16 1 0 -2.380161 -2.426052 -0.508994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074679 0.000000 3 H 1.073497 1.817311 0.000000 4 C 2.202978 2.506738 2.599270 0.000000 5 H 2.599270 3.037229 2.543742 1.073497 0.000000 6 H 2.506738 2.328121 3.037229 1.074679 1.817311 7 C 1.380639 2.121267 2.139447 2.775247 3.357020 8 H 2.113826 3.062339 2.465276 3.185249 3.554343 9 C 2.775247 3.259577 3.357020 1.380639 2.139447 10 H 3.185249 3.921478 3.554343 2.113826 2.465276 11 C 3.253165 3.484002 4.119323 2.393736 3.371204 12 H 3.484002 3.376678 4.433891 2.647541 3.706380 13 H 4.119323 4.433891 4.967166 3.371204 4.266394 14 C 2.393736 2.647541 3.371204 3.253165 4.119323 15 H 2.647541 2.445774 3.706380 3.484002 4.433891 16 H 3.371204 3.706380 4.266394 4.119323 4.967166 6 7 8 9 10 6 H 0.000000 7 C 3.259577 0.000000 8 H 3.921478 1.078471 0.000000 9 C 2.121267 2.630909 2.818425 0.000000 10 H 3.062339 2.818425 2.577216 1.078471 0.000000 11 C 2.647541 2.775247 3.185249 1.380639 2.113826 12 H 2.445774 3.259577 3.921478 2.121267 3.062339 13 H 3.706380 3.357020 3.554343 2.139447 2.465276 14 C 3.484002 1.380639 2.113826 2.775247 3.185249 15 H 3.376678 2.121267 3.062339 3.259577 3.921478 16 H 4.433891 2.139447 2.465276 3.357020 3.554343 11 12 13 14 15 11 C 0.000000 12 H 1.074679 0.000000 13 H 1.073497 1.817311 0.000000 14 C 2.202978 2.506738 2.599270 0.000000 15 H 2.506738 2.328121 3.037229 1.074679 0.000000 16 H 2.599270 3.037229 2.543742 1.073497 1.817311 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 1.196868 1.101489 -0.195881 2 1 0 1.222887 1.164060 -1.268422 3 1 0 2.133197 1.271871 0.300761 4 6 0 1.196868 -1.101489 -0.195881 5 1 0 2.133197 -1.271871 0.300761 6 1 0 1.222887 -1.164060 -1.268422 7 6 0 0.000000 1.315454 0.458251 8 1 0 0.000000 1.288608 1.536388 9 6 0 0.000000 -1.315454 0.458251 10 1 0 0.000000 -1.288608 1.536388 11 6 0 -1.196868 -1.101489 -0.195881 12 1 0 -1.222887 -1.164060 -1.268422 13 1 0 -2.133197 -1.271871 0.300761 14 6 0 -1.196868 1.101489 -0.195881 15 1 0 -1.222887 1.164060 -1.268422 16 1 0 -2.133197 1.271871 0.300761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278653 3.7833232 2.4270106 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 229.3269623394 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) (B2) (B1) (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) = -231.595753688 A.U. after 10 cycles Convg = 0.5861D-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 -0.002216682 0.001592680 -0.007904707 2 1 0.001453058 -0.001151864 0.000134820 3 1 -0.000783263 0.000345699 -0.000738953 4 6 0.003172999 -0.006802358 -0.003687100 5 1 0.000157668 -0.001119908 -0.000002643 6 1 -0.000207312 0.001434351 -0.001164475 7 6 0.001979695 -0.004351705 0.014912683 8 1 0.002963926 -0.004879622 0.005090602 9 6 -0.008136711 0.011405745 0.006996254 10 1 -0.004240725 0.006342439 -0.000547280 11 6 0.005433658 -0.005278342 -0.003542481 12 1 -0.001146806 0.000800994 -0.001224577 13 1 0.000976943 -0.000567596 0.000049768 14 6 0.000043977 0.003116697 -0.007760088 15 1 0.000513564 -0.001785220 0.000074719 16 1 0.000036012 0.000898010 -0.000686542 ------------------------------------------------------------------- Cartesian Forces: Max 0.014912683 RMS 0.004344991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006996964 RMS 0.002754419 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 --- 0.04133 0.01547 0.01734 0.02019 0.02831 Eigenvalues --- 0.03991 0.00601 0.05139 0.05512 0.05915 Eigenvalues --- 0.06324 0.06543 0.06774 0.06889 0.07070 Eigenvalues --- 0.07896 0.07968 0.08022 0.08043 0.08691 Eigenvalues --- 0.09172 0.09483 0.14809 0.14815 0.14847 Eigenvalues --- 0.15551 0.18524 0.32558 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34493 0.34598 0.38453 0.40359 0.40628 Eigenvalues --- 0.42431 0.585911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.40952 -0.00046 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00046 0.00000 0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00046 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40952 0.04098 0.04993 0.05297 -0.10651 A5 A6 A7 A8 A9 1 -0.03271 -0.07941 -0.10651 0.04993 -0.07941 A10 A11 A12 A13 A14 1 0.04098 -0.03271 0.05297 -0.01515 0.00000 A15 A16 A17 A18 A19 1 0.01515 -0.01515 0.00000 0.01515 -0.05297 A20 A21 A22 A23 A24 1 0.03271 -0.04098 -0.05297 0.03271 -0.04098 A25 A26 A27 A28 A29 1 0.07941 -0.04993 0.10651 0.07941 -0.04993 A30 D1 D2 D3 D4 1 0.10651 0.03686 0.00000 -0.05244 0.00000 D5 D6 D7 D8 D9 1 -0.03686 -0.08930 0.08930 0.05244 0.00000 D10 D11 D12 D13 D14 1 0.07212 0.06882 0.24043 0.23713 0.04723 D15 D16 D17 D18 D19 1 0.04393 -0.04723 -0.04393 -0.24043 -0.23713 D20 D21 D22 D23 D24 1 -0.07212 -0.06882 0.06882 0.23713 0.07212 D25 D26 D27 D28 D29 1 0.24043 -0.06882 -0.23713 -0.07212 -0.24043 D30 D31 D32 D33 D34 1 0.04393 0.04723 -0.04393 -0.04723 0.00000 D35 D36 D37 D38 D39 1 -0.05244 -0.08930 0.05244 0.00000 -0.03686 D40 D41 D42 1 0.08930 0.03686 0.00000 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8689 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04133 2 R2 -0.00409 0.00000 0.00000 0.01547 3 R3 0.57934 0.40952 -0.01200 0.01734 4 R4 -0.05393 -0.00046 0.00000 0.02019 5 R5 -0.00409 0.00000 -0.00796 0.02831 6 R6 -0.00301 0.00000 0.00000 0.03991 7 R7 -0.05393 -0.00046 0.00000 0.00601 8 R8 0.00000 0.00000 0.00000 0.05139 9 R9 0.05393 0.00046 0.00000 0.05512 10 R10 0.00000 0.00000 0.00000 0.05915 11 R11 0.05393 0.00046 0.00000 0.06324 12 R12 0.00301 0.00000 0.00137 0.06543 13 R13 0.00409 0.00000 0.00000 0.06774 14 R14 0.00301 0.00000 0.00000 0.06889 15 R15 0.00409 0.00000 0.00620 0.07070 16 R16 -0.57934 -0.40952 0.00000 0.07896 17 A1 0.01890 0.04098 0.00000 0.07968 18 A2 -0.00291 0.04993 0.00000 0.08022 19 A3 0.01127 0.05297 -0.00192 0.08043 20 A4 -0.03946 -0.10651 0.00000 0.08691 21 A5 0.03532 -0.03271 0.00000 0.09172 22 A6 -0.10914 -0.07941 0.00225 0.09483 23 A7 -0.03946 -0.10651 0.00000 0.14809 24 A8 -0.00291 0.04993 0.00000 0.14815 25 A9 -0.10914 -0.07941 0.00000 0.14847 26 A10 0.01890 0.04098 -0.00507 0.15551 27 A11 0.03532 -0.03271 0.00000 0.18524 28 A12 0.01127 0.05297 0.00331 0.32558 29 A13 0.00856 -0.01515 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00856 0.01515 0.00000 0.34436 32 A16 0.00856 -0.01515 -0.00026 0.34438 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00856 0.01515 0.00000 0.34442 35 A19 -0.01127 -0.05297 0.00000 0.34442 36 A20 -0.03532 0.03271 -0.00136 0.34493 37 A21 -0.01890 -0.04098 0.00000 0.34598 38 A22 -0.01127 -0.05297 0.00000 0.38453 39 A23 -0.03532 0.03271 0.00000 0.40359 40 A24 -0.01890 -0.04098 0.00248 0.40628 41 A25 0.10914 0.07941 0.00000 0.42431 42 A26 0.00291 -0.04993 0.01914 0.58591 43 A27 0.03946 0.10651 0.000001000.00000 44 A28 0.10914 0.07941 0.000001000.00000 45 A29 0.00291 -0.04993 0.000001000.00000 46 A30 0.03946 0.10651 0.000001000.00000 47 D1 0.01299 0.03686 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00633 -0.05244 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01299 -0.03686 0.000001000.00000 52 D6 -0.00666 -0.08930 0.000001000.00000 53 D7 0.00666 0.08930 0.000001000.00000 54 D8 -0.00633 0.05244 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00603 0.07212 0.000001000.00000 57 D11 -0.00416 0.06882 0.000001000.00000 58 D12 0.16727 0.24043 0.000001000.00000 59 D13 0.16914 0.23713 0.000001000.00000 60 D14 0.05851 0.04723 0.000001000.00000 61 D15 0.06038 0.04393 0.000001000.00000 62 D16 -0.05851 -0.04723 0.000001000.00000 63 D17 -0.06038 -0.04393 0.000001000.00000 64 D18 -0.16727 -0.24043 0.000001000.00000 65 D19 -0.16914 -0.23713 0.000001000.00000 66 D20 0.00603 -0.07212 0.000001000.00000 67 D21 0.00416 -0.06882 0.000001000.00000 68 D22 -0.00416 0.06882 0.000001000.00000 69 D23 0.16914 0.23713 0.000001000.00000 70 D24 -0.00603 0.07212 0.000001000.00000 71 D25 0.16727 0.24043 0.000001000.00000 72 D26 0.00416 -0.06882 0.000001000.00000 73 D27 -0.16914 -0.23713 0.000001000.00000 74 D28 0.00603 -0.07212 0.000001000.00000 75 D29 -0.16727 -0.24043 0.000001000.00000 76 D30 0.06038 0.04393 0.000001000.00000 77 D31 0.05851 0.04723 0.000001000.00000 78 D32 -0.06038 -0.04393 0.000001000.00000 79 D33 -0.05851 -0.04723 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00633 -0.05244 0.000001000.00000 82 D36 -0.00666 -0.08930 0.000001000.00000 83 D37 -0.00633 0.05244 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01299 -0.03686 0.000001000.00000 86 D40 0.00666 0.08930 0.000001000.00000 87 D41 0.01299 0.03686 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.132925695D-02 Lambda=-8.67233933D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.03496022 RMS(Int)= 0.00088026 Iteration 2 RMS(Cart)= 0.00133541 RMS(Int)= 0.00018722 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00018722 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 -0.00048 0.00000 -0.00068 -0.00068 2.03017 R2 2.02861 -0.00041 0.00000 -0.00018 -0.00018 2.02843 R3 4.16302 0.00401 0.00000 -0.09036 -0.09036 4.07267 R4 2.60903 -0.00318 0.00000 0.00153 0.00153 2.61056 R5 2.02861 -0.00041 0.00000 -0.00018 -0.00018 2.02843 R6 2.03085 -0.00048 0.00000 -0.00068 -0.00068 2.03017 R7 2.60903 -0.00318 0.00000 0.00153 0.00153 2.61056 R8 2.03801 -0.00265 0.00000 -0.00039 -0.00039 2.03763 R9 2.60903 -0.00318 0.00000 0.00153 0.00153 2.61056 R10 2.03801 -0.00265 0.00000 -0.00039 -0.00039 2.03763 R11 2.60903 -0.00318 0.00000 0.00153 0.00153 2.61056 R12 2.03085 -0.00048 0.00000 -0.00068 -0.00068 2.03017 R13 2.02861 -0.00041 0.00000 -0.00018 -0.00018 2.02843 R14 2.03085 -0.00048 0.00000 -0.00068 -0.00068 2.03017 R15 2.02861 -0.00041 0.00000 -0.00018 -0.00018 2.02843 R16 4.16302 0.00401 0.00000 -0.09036 -0.09036 4.07267 A1 2.01680 0.00022 0.00000 -0.00490 -0.00499 2.01181 A2 1.62905 -0.00369 0.00000 -0.01667 -0.01651 1.61254 A3 2.07694 -0.00005 0.00000 -0.00340 -0.00335 2.07359 A4 1.73019 0.00188 0.00000 0.00941 0.00955 1.73974 A5 2.10870 -0.00076 0.00000 -0.00541 -0.00591 2.10279 A6 1.72640 0.00302 0.00000 0.03772 0.03730 1.76370 A7 1.73019 0.00188 0.00000 0.00941 0.00955 1.73974 A8 1.62905 -0.00369 0.00000 -0.01667 -0.01651 1.61254 A9 1.72640 0.00302 0.00000 0.03772 0.03730 1.76370 A10 2.01680 0.00022 0.00000 -0.00490 -0.00499 2.01181 A11 2.10870 -0.00076 0.00000 -0.00541 -0.00591 2.10279 A12 2.07694 -0.00005 0.00000 -0.00340 -0.00335 2.07359 A13 2.05984 -0.00247 0.00000 -0.00195 -0.00194 2.05790 A14 2.09788 0.00428 0.00000 -0.00256 -0.00278 2.09510 A15 2.05984 -0.00247 0.00000 -0.00195 -0.00194 2.05790 A16 2.05984 -0.00247 0.00000 -0.00195 -0.00194 2.05790 A17 2.09788 0.00428 0.00000 -0.00256 -0.00278 2.09510 A18 2.05984 -0.00247 0.00000 -0.00195 -0.00194 2.05790 A19 2.07694 -0.00005 0.00000 -0.00340 -0.00335 2.07359 A20 2.10870 -0.00076 0.00000 -0.00541 -0.00591 2.10279 A21 2.01680 0.00022 0.00000 -0.00490 -0.00499 2.01181 A22 2.07694 -0.00005 0.00000 -0.00340 -0.00335 2.07359 A23 2.10870 -0.00076 0.00000 -0.00541 -0.00591 2.10279 A24 2.01680 0.00022 0.00000 -0.00490 -0.00499 2.01181 A25 1.72640 0.00302 0.00000 0.03772 0.03730 1.76370 A26 1.62905 -0.00369 0.00000 -0.01667 -0.01651 1.61254 A27 1.73019 0.00188 0.00000 0.00941 0.00955 1.73974 A28 1.72640 0.00302 0.00000 0.03772 0.03730 1.76370 A29 1.62905 -0.00369 0.00000 -0.01667 -0.01651 1.61254 A30 1.73019 0.00188 0.00000 0.00941 0.00955 1.73974 D1 2.03422 -0.00027 0.00000 -0.00712 -0.00725 2.02697 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09523 0.00037 0.00000 0.00110 0.00133 -2.09390 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03422 0.00027 0.00000 0.00712 0.00725 -2.02697 D6 2.15373 0.00064 0.00000 0.00822 0.00858 2.16231 D7 -2.15373 -0.00064 0.00000 -0.00822 -0.00858 -2.16231 D8 2.09523 -0.00037 0.00000 -0.00110 -0.00133 2.09390 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.09889 0.00197 0.00000 0.05209 0.05197 -3.04693 D11 0.43127 0.00444 0.00000 0.07078 0.07075 0.50201 D12 -0.39674 0.00049 0.00000 0.01557 0.01567 -0.38107 D13 3.13342 0.00296 0.00000 0.03426 0.03445 -3.11532 D14 1.45854 0.00453 0.00000 0.05032 0.05034 1.50888 D15 -1.29449 0.00700 0.00000 0.06902 0.06912 -1.22537 D16 -1.45854 -0.00453 0.00000 -0.05032 -0.05034 -1.50888 D17 1.29449 -0.00700 0.00000 -0.06902 -0.06912 1.22537 D18 0.39674 -0.00049 0.00000 -0.01557 -0.01567 0.38107 D19 -3.13342 -0.00296 0.00000 -0.03426 -0.03445 3.11532 D20 3.09889 -0.00197 0.00000 -0.05209 -0.05197 3.04693 D21 -0.43127 -0.00444 0.00000 -0.07078 -0.07075 -0.50201 D22 -0.43127 -0.00444 0.00000 -0.07078 -0.07075 -0.50201 D23 -3.13342 -0.00296 0.00000 -0.03426 -0.03445 3.11532 D24 3.09889 -0.00197 0.00000 -0.05209 -0.05197 3.04693 D25 0.39674 -0.00049 0.00000 -0.01557 -0.01567 0.38107 D26 0.43127 0.00444 0.00000 0.07078 0.07075 0.50201 D27 3.13342 0.00296 0.00000 0.03426 0.03445 -3.11532 D28 -3.09889 0.00197 0.00000 0.05209 0.05197 -3.04693 D29 -0.39674 0.00049 0.00000 0.01557 0.01567 -0.38107 D30 1.29449 -0.00700 0.00000 -0.06902 -0.06912 1.22537 D31 -1.45854 -0.00453 0.00000 -0.05032 -0.05034 -1.50888 D32 -1.29449 0.00700 0.00000 0.06902 0.06912 -1.22537 D33 1.45854 0.00453 0.00000 0.05032 0.05034 1.50888 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09523 -0.00037 0.00000 -0.00110 -0.00133 2.09390 D36 -2.15373 -0.00064 0.00000 -0.00822 -0.00858 -2.16231 D37 -2.09523 0.00037 0.00000 0.00110 0.00133 -2.09390 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.03422 -0.00027 0.00000 -0.00712 -0.00725 2.02697 D40 2.15373 0.00064 0.00000 0.00822 0.00858 2.16231 D41 -2.03422 0.00027 0.00000 0.00712 0.00725 -2.02697 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006997 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.143164 0.001800 NO RMS Displacement 0.034856 0.001200 NO Predicted change in Energy=-3.957327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152977 -0.270903 0.044727 2 1 0 -0.072068 0.032097 1.050563 3 1 0 1.144550 -0.036965 -0.293269 4 6 0 -0.919453 1.399529 -0.794486 5 1 0 -0.107498 1.913242 -1.273039 6 1 0 -1.189118 1.772029 0.176434 7 6 0 -0.541312 -1.332860 -0.501722 8 1 0 -0.243500 -1.682032 -1.477450 9 6 0 -1.877311 0.748110 -1.547186 10 1 0 -1.618200 0.459219 -2.553199 11 6 0 -2.901073 0.063626 -0.921254 12 1 0 -3.230476 0.395853 0.045845 13 1 0 -3.635375 -0.465065 -1.498724 14 6 0 -1.828643 -1.606806 -0.082041 15 1 0 -2.113426 -1.344078 0.919974 16 1 0 -2.383326 -2.415272 -0.518954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074319 0.000000 3 H 1.073399 1.814061 0.000000 4 C 2.155163 2.447884 2.564145 0.000000 5 H 2.564145 2.989831 2.516124 1.073399 0.000000 6 H 2.447884 2.244830 2.989831 1.074319 1.814061 7 C 1.381448 2.119643 2.136570 2.773923 3.364565 8 H 2.113173 3.059163 2.456667 3.227904 3.603647 9 C 2.773923 3.243436 3.364565 1.381448 2.136570 10 H 3.227904 3.944624 3.603647 2.113173 2.456667 11 C 3.220598 3.448525 4.095308 2.393225 3.368812 12 H 3.448525 3.334264 4.409443 2.656002 3.714151 13 H 4.095308 4.409443 4.948139 3.368812 4.260657 14 C 2.393225 2.656002 3.368812 3.220598 4.095308 15 H 2.656002 2.465371 3.714151 3.448525 4.409443 16 H 3.368812 3.714151 4.260657 4.095308 4.948139 6 7 8 9 10 6 H 0.000000 7 C 3.243436 0.000000 8 H 3.944624 1.078266 0.000000 9 C 2.119643 2.684832 2.929128 0.000000 10 H 3.059163 2.929128 2.762606 1.078266 0.000000 11 C 2.656002 2.773923 3.227904 1.381448 2.113173 12 H 2.465371 3.243436 3.944624 2.119643 3.059163 13 H 3.714151 3.364565 3.603647 2.136570 2.456667 14 C 3.448525 1.381448 2.113173 2.773923 3.227904 15 H 3.334264 2.119643 3.059163 3.243436 3.944624 16 H 4.409443 2.136570 2.456667 3.364565 3.603647 11 12 13 14 15 11 C 0.000000 12 H 1.074319 0.000000 13 H 1.073399 1.814061 0.000000 14 C 2.155163 2.447884 2.564145 0.000000 15 H 2.447884 2.244830 2.989831 1.074319 0.000000 16 H 2.564145 2.989831 2.516124 1.073399 1.814061 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 1.196612 1.077581 -0.190866 2 1 0 1.232685 1.122415 -1.263643 3 1 0 2.130328 1.258062 0.306915 4 6 0 1.196612 -1.077581 -0.190866 5 1 0 2.130328 -1.258062 0.306915 6 1 0 1.232685 -1.122415 -1.263643 7 6 0 0.000000 1.342416 0.446612 8 1 0 0.000000 1.381303 1.524177 9 6 0 0.000000 -1.342416 0.446612 10 1 0 0.000000 -1.381303 1.524177 11 6 0 -1.196612 -1.077581 -0.190866 12 1 0 -1.232685 -1.122415 -1.263643 13 1 0 -2.130328 -1.258062 0.306915 14 6 0 -1.196612 1.077581 -0.190866 15 1 0 -1.232685 1.122415 -1.263643 16 1 0 -2.130328 1.258062 0.306915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456293 3.8193825 2.4362334 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 229.8096006363 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) = -231.599722932 A.U. after 10 cycles Convg = 0.5364D-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 -0.000228194 0.000327113 -0.005327806 2 1 0.001450781 -0.001239889 0.000516345 3 1 -0.000114344 -0.000073595 -0.000310023 4 6 0.002201854 -0.003457963 -0.003426211 5 1 0.000005658 -0.000260511 -0.000216118 6 1 -0.000424217 0.001680632 -0.000950904 7 6 0.000121295 -0.001067823 0.009356836 8 1 0.001960224 -0.003300142 0.004135512 9 6 -0.004388572 0.005956806 0.005827713 10 1 -0.003158855 0.004673403 0.000129661 11 6 0.002679723 -0.003135809 -0.003395641 12 1 -0.001312685 0.001081674 -0.001007741 13 1 0.000257673 -0.000090616 -0.000199996 14 6 0.000249675 0.000649267 -0.005297235 15 1 0.000562313 -0.001838847 0.000459508 16 1 0.000137671 0.000096300 -0.000293901 ------------------------------------------------------------------- Cartesian Forces: Max 0.009356836 RMS 0.002781464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004232981 RMS 0.001857080 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 --- 0.04071 0.01480 0.01676 0.02027 0.02901 Eigenvalues --- 0.00595 0.04086 0.05229 0.05437 0.06080 Eigenvalues --- 0.06354 0.06381 0.06675 0.06746 0.07183 Eigenvalues --- 0.07927 0.08067 0.08132 0.08184 0.08578 Eigenvalues --- 0.09461 0.09698 0.14704 0.14725 0.15369 Eigenvalues --- 0.15600 0.18796 0.32463 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34442 0.34442 0.34442 Eigenvalues --- 0.34495 0.34598 0.38466 0.40399 0.40586 Eigenvalues --- 0.42328 0.581841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.37726 -0.00041 0.00000 R6 R7 R8 R9 R10 1 0.00000 -0.00041 0.00000 0.00041 0.00000 R11 R12 R13 R14 R15 1 0.00041 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37726 0.04350 0.05851 0.06016 -0.10697 A5 A6 A7 A8 A9 1 -0.04239 -0.07359 -0.10697 0.05851 -0.07359 A10 A11 A12 A13 A14 1 0.04350 -0.04239 0.06016 -0.01591 0.00000 A15 A16 A17 A18 A19 1 0.01591 -0.01591 0.00000 0.01591 -0.06016 A20 A21 A22 A23 A24 1 0.04239 -0.04350 -0.06016 0.04239 -0.04350 A25 A26 A27 A28 A29 1 0.07359 -0.05851 0.10697 0.07359 -0.05851 A30 D1 D2 D3 D4 1 0.10697 0.04288 0.00000 -0.06482 0.00000 D5 D6 D7 D8 D9 1 -0.04288 -0.10770 0.10770 0.06482 0.00000 D10 D11 D12 D13 D14 1 0.08627 0.08264 0.24222 0.23858 0.04358 D15 D16 D17 D18 D19 1 0.03995 -0.04358 -0.03995 -0.24222 -0.23858 D20 D21 D22 D23 D24 1 -0.08627 -0.08264 0.08264 0.23858 0.08627 D25 D26 D27 D28 D29 1 0.24222 -0.08264 -0.23858 -0.08627 -0.24222 D30 D31 D32 D33 D34 1 0.03995 0.04358 -0.03995 -0.04358 0.00000 D35 D36 D37 D38 D39 1 -0.06482 -0.10770 0.06482 0.00000 -0.04288 D40 D41 D42 1 0.10770 0.04288 0.00000 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 0.8281 Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.04071 2 R2 -0.00409 0.00000 0.00000 0.01480 3 R3 0.58038 0.37726 0.00758 0.01676 4 R4 -0.05370 -0.00041 0.00000 0.02027 5 R5 -0.00409 0.00000 -0.00463 0.02901 6 R6 -0.00301 0.00000 0.00000 0.00595 7 R7 -0.05370 -0.00041 0.00000 0.04086 8 R8 0.00000 0.00000 0.00000 0.05229 9 R9 0.05370 0.00041 0.00000 0.05437 10 R10 0.00000 0.00000 0.00000 0.06080 11 R11 0.05370 0.00041 -0.00035 0.06354 12 R12 0.00301 0.00000 0.00000 0.06381 13 R13 0.00409 0.00000 0.00000 0.06675 14 R14 0.00301 0.00000 0.00000 0.06746 15 R15 0.00409 0.00000 0.00250 0.07183 16 R16 -0.58038 -0.37726 0.00000 0.07927 17 A1 0.01964 0.04350 0.00000 0.08067 18 A2 -0.00257 0.05851 0.00000 0.08132 19 A3 0.01249 0.06016 -0.00122 0.08184 20 A4 -0.04031 -0.10697 0.00000 0.08578 21 A5 0.03906 -0.04239 0.00000 0.09461 22 A6 -0.10924 -0.07359 0.00157 0.09698 23 A7 -0.04031 -0.10697 0.00000 0.14704 24 A8 -0.00257 0.05851 0.00000 0.14725 25 A9 -0.10924 -0.07359 0.00000 0.15369 26 A10 0.01964 0.04350 -0.00230 0.15600 27 A11 0.03906 -0.04239 0.00000 0.18796 28 A12 0.01249 0.06016 0.00307 0.32463 29 A13 0.00796 -0.01591 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00796 0.01591 0.00000 0.34436 32 A16 0.00796 -0.01591 -0.00019 0.34438 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00796 0.01591 0.00000 0.34442 35 A19 -0.01249 -0.06016 0.00000 0.34442 36 A20 -0.03906 0.04239 -0.00043 0.34495 37 A21 -0.01964 -0.04350 0.00000 0.34598 38 A22 -0.01249 -0.06016 0.00000 0.38466 39 A23 -0.03906 0.04239 0.00000 0.40399 40 A24 -0.01964 -0.04350 0.00391 0.40586 41 A25 0.10924 0.07359 0.00000 0.42328 42 A26 0.00257 -0.05851 0.01357 0.58184 43 A27 0.04031 0.10697 0.000001000.00000 44 A28 0.10924 0.07359 0.000001000.00000 45 A29 0.00257 -0.05851 0.000001000.00000 46 A30 0.04031 0.10697 0.000001000.00000 47 D1 0.01430 0.04288 0.000001000.00000 48 D2 0.00000 0.00000 0.000001000.00000 49 D3 0.00533 -0.06482 0.000001000.00000 50 D4 0.00000 0.00000 0.000001000.00000 51 D5 -0.01430 -0.04288 0.000001000.00000 52 D6 -0.00897 -0.10770 0.000001000.00000 53 D7 0.00897 0.10770 0.000001000.00000 54 D8 -0.00533 0.06482 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 -0.00618 0.08627 0.000001000.00000 57 D11 -0.00437 0.08264 0.000001000.00000 58 D12 0.16610 0.24222 0.000001000.00000 59 D13 0.16791 0.23858 0.000001000.00000 60 D14 0.05748 0.04358 0.000001000.00000 61 D15 0.05930 0.03995 0.000001000.00000 62 D16 -0.05748 -0.04358 0.000001000.00000 63 D17 -0.05930 -0.03995 0.000001000.00000 64 D18 -0.16610 -0.24222 0.000001000.00000 65 D19 -0.16791 -0.23858 0.000001000.00000 66 D20 0.00618 -0.08627 0.000001000.00000 67 D21 0.00437 -0.08264 0.000001000.00000 68 D22 -0.00437 0.08264 0.000001000.00000 69 D23 0.16791 0.23858 0.000001000.00000 70 D24 -0.00618 0.08627 0.000001000.00000 71 D25 0.16610 0.24222 0.000001000.00000 72 D26 0.00437 -0.08264 0.000001000.00000 73 D27 -0.16791 -0.23858 0.000001000.00000 74 D28 0.00618 -0.08627 0.000001000.00000 75 D29 -0.16610 -0.24222 0.000001000.00000 76 D30 0.05930 0.03995 0.000001000.00000 77 D31 0.05748 0.04358 0.000001000.00000 78 D32 -0.05930 -0.03995 0.000001000.00000 79 D33 -0.05748 -0.04358 0.000001000.00000 80 D34 0.00000 0.00000 0.000001000.00000 81 D35 0.00533 -0.06482 0.000001000.00000 82 D36 -0.00897 -0.10770 0.000001000.00000 83 D37 -0.00533 0.06482 0.000001000.00000 84 D38 0.00000 0.00000 0.000001000.00000 85 D39 -0.01430 -0.04288 0.000001000.00000 86 D40 0.00897 0.10770 0.000001000.00000 87 D41 0.01430 0.04288 0.000001000.00000 88 D42 0.00000 0.00000 0.000001000.00000 RFO step: Lambda0=4.071264803D-02 Lambda=-3.96259008D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.03037852 RMS(Int)= 0.00076309 Iteration 2 RMS(Cart)= 0.00107109 RMS(Int)= 0.00021359 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00017 0.00000 -0.00016 -0.00016 2.03001 R2 2.02843 -0.00002 0.00000 0.00070 0.00070 2.02913 R3 4.07267 0.00416 0.00000 -0.07492 -0.07492 3.99775 R4 2.61056 -0.00143 0.00000 0.00377 0.00377 2.61432 R5 2.02843 -0.00002 0.00000 0.00070 0.00070 2.02913 R6 2.03017 -0.00017 0.00000 -0.00016 -0.00016 2.03001 R7 2.61056 -0.00143 0.00000 0.00377 0.00377 2.61432 R8 2.03763 -0.00213 0.00000 -0.00090 -0.00090 2.03672 R9 2.61056 -0.00143 0.00000 0.00377 0.00377 2.61432 R10 2.03763 -0.00213 0.00000 -0.00090 -0.00090 2.03672 R11 2.61056 -0.00143 0.00000 0.00377 0.00377 2.61432 R12 2.03017 -0.00017 0.00000 -0.00016 -0.00016 2.03001 R13 2.02843 -0.00002 0.00000 0.00070 0.00070 2.02913 R14 2.03017 -0.00017 0.00000 -0.00016 -0.00016 2.03001 R15 2.02843 -0.00002 0.00000 0.00070 0.00070 2.02913 R16 4.07267 0.00416 0.00000 -0.07492 -0.07492 3.99775 A1 2.01181 0.00000 0.00000 -0.00777 -0.00800 2.00381 A2 1.61254 -0.00163 0.00000 -0.00141 -0.00123 1.61131 A3 2.07359 -0.00010 0.00000 -0.00458 -0.00481 2.06878 A4 1.73974 0.00163 0.00000 0.01169 0.01196 1.75170 A5 2.10279 -0.00055 0.00000 -0.00705 -0.00751 2.09527 A6 1.76370 0.00133 0.00000 0.03069 0.03016 1.79386 A7 1.73974 0.00163 0.00000 0.01169 0.01196 1.75170 A8 1.61254 -0.00163 0.00000 -0.00141 -0.00123 1.61131 A9 1.76370 0.00133 0.00000 0.03069 0.03016 1.79386 A10 2.01181 0.00000 0.00000 -0.00777 -0.00800 2.00381 A11 2.10279 -0.00055 0.00000 -0.00705 -0.00751 2.09527 A12 2.07359 -0.00010 0.00000 -0.00458 -0.00481 2.06878 A13 2.05790 -0.00216 0.00000 -0.00278 -0.00268 2.05522 A14 2.09510 0.00406 0.00000 0.00368 0.00341 2.09851 A15 2.05790 -0.00216 0.00000 -0.00278 -0.00268 2.05522 A16 2.05790 -0.00216 0.00000 -0.00278 -0.00268 2.05522 A17 2.09510 0.00406 0.00000 0.00368 0.00341 2.09851 A18 2.05790 -0.00216 0.00000 -0.00278 -0.00268 2.05522 A19 2.07359 -0.00010 0.00000 -0.00458 -0.00481 2.06878 A20 2.10279 -0.00055 0.00000 -0.00705 -0.00751 2.09527 A21 2.01181 0.00000 0.00000 -0.00777 -0.00800 2.00381 A22 2.07359 -0.00010 0.00000 -0.00458 -0.00481 2.06878 A23 2.10279 -0.00055 0.00000 -0.00705 -0.00751 2.09527 A24 2.01181 0.00000 0.00000 -0.00777 -0.00800 2.00381 A25 1.76370 0.00133 0.00000 0.03069 0.03016 1.79386 A26 1.61254 -0.00163 0.00000 -0.00141 -0.00123 1.61131 A27 1.73974 0.00163 0.00000 0.01169 0.01196 1.75170 A28 1.76370 0.00133 0.00000 0.03069 0.03016 1.79386 A29 1.61254 -0.00163 0.00000 -0.00141 -0.00123 1.61131 A30 1.73974 0.00163 0.00000 0.01169 0.01196 1.75170 D1 2.02697 -0.00014 0.00000 -0.00672 -0.00688 2.02009 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09390 0.00030 0.00000 0.00014 0.00021 -2.09369 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02697 0.00014 0.00000 0.00672 0.00688 -2.02009 D6 2.16231 0.00043 0.00000 0.00686 0.00709 2.16940 D7 -2.16231 -0.00043 0.00000 -0.00686 -0.00709 -2.16940 D8 2.09390 -0.00030 0.00000 -0.00014 -0.00021 2.09369 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.04693 0.00185 0.00000 0.06957 0.06938 -2.97755 D11 0.50201 0.00307 0.00000 0.07531 0.07524 0.57726 D12 -0.38107 0.00032 0.00000 0.02196 0.02211 -0.35896 D13 -3.11532 0.00154 0.00000 0.02769 0.02798 -3.08734 D14 1.50888 0.00301 0.00000 0.05450 0.05453 1.56340 D15 -1.22537 0.00423 0.00000 0.06023 0.06039 -1.16498 D16 -1.50888 -0.00301 0.00000 -0.05450 -0.05453 -1.56340 D17 1.22537 -0.00423 0.00000 -0.06023 -0.06039 1.16498 D18 0.38107 -0.00032 0.00000 -0.02196 -0.02211 0.35896 D19 3.11532 -0.00154 0.00000 -0.02769 -0.02798 3.08734 D20 3.04693 -0.00185 0.00000 -0.06957 -0.06938 2.97755 D21 -0.50201 -0.00307 0.00000 -0.07531 -0.07524 -0.57726 D22 -0.50201 -0.00307 0.00000 -0.07531 -0.07524 -0.57726 D23 3.11532 -0.00154 0.00000 -0.02769 -0.02798 3.08734 D24 3.04693 -0.00185 0.00000 -0.06957 -0.06938 2.97755 D25 0.38107 -0.00032 0.00000 -0.02196 -0.02211 0.35896 D26 0.50201 0.00307 0.00000 0.07531 0.07524 0.57726 D27 -3.11532 0.00154 0.00000 0.02769 0.02798 -3.08734 D28 -3.04693 0.00185 0.00000 0.06957 0.06938 -2.97755 D29 -0.38107 0.00032 0.00000 0.02196 0.02211 -0.35896 D30 1.22537 -0.00423 0.00000 -0.06023 -0.06039 1.16498 D31 -1.50888 -0.00301 0.00000 -0.05450 -0.05453 -1.56340 D32 -1.22537 0.00423 0.00000 0.06023 0.06039 -1.16498 D33 1.50888 0.00301 0.00000 0.05450 0.05453 1.56340 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09390 -0.00030 0.00000 -0.00014 -0.00021 2.09369 D36 -2.16231 -0.00043 0.00000 -0.00686 -0.00709 -2.16940 D37 -2.09390 0.00030 0.00000 0.00014 0.00021 -2.09369 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.02697 -0.00014 0.00000 -0.00672 -0.00688 2.02009 D40 2.16231 0.00043 0.00000 0.00686 0.00709 2.16940 D41 -2.02697 0.00014 0.00000 0.00672 0.00688 -2.02009 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004233 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.138502 0.001800 NO RMS Displacement 0.030342 0.001200 NO Predicted change in Energy=-2.044467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146559 -0.255108 0.033460 2 1 0 -0.066714 0.057005 1.038983 3 1 0 1.141656 -0.035531 -0.304984 4 6 0 -0.906143 1.384594 -0.790314 5 1 0 -0.103313 1.903648 -1.279214 6 1 0 -1.162714 1.764149 0.181326 7 6 0 -0.534773 -1.344735 -0.478799 8 1 0 -0.205728 -1.743069 -1.424677 9 6 0 -1.892054 0.769384 -1.540917 10 1 0 -1.666668 0.532511 -2.567912 11 6 0 -2.892573 0.045448 -0.917390 12 1 0 -3.233423 0.368187 0.048859 13 1 0 -3.627518 -0.472184 -1.504664 14 6 0 -1.839872 -1.594254 -0.093616 15 1 0 -2.137423 -1.338957 0.906516 16 1 0 -2.382549 -2.411363 -0.530434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074233 0.000000 3 H 1.073768 1.809687 0.000000 4 C 2.115516 2.411112 2.538854 0.000000 5 H 2.538854 2.964029 2.501897 1.073768 0.000000 6 H 2.411112 2.202529 2.964029 1.074233 1.809687 7 C 1.383441 2.118400 2.134160 2.772038 3.373250 8 H 2.112888 3.054376 2.446393 3.267303 3.651054 9 C 2.772038 3.239635 3.373250 1.383441 2.134160 10 H 3.267303 3.974374 3.651054 2.112888 2.446393 11 C 3.198558 3.437006 4.081250 2.399034 3.371023 12 H 3.437006 3.332450 4.407891 2.674608 3.730818 13 H 4.081250 4.407891 4.937096 3.371023 4.256222 14 C 2.399034 2.674608 3.371023 3.198558 4.081250 15 H 2.674608 2.500819 3.730818 3.437006 4.407891 16 H 3.371023 3.730818 4.256222 4.081250 4.937096 6 7 8 9 10 6 H 0.000000 7 C 3.239635 0.000000 8 H 3.974374 1.077787 0.000000 9 C 2.118400 2.727602 3.028140 0.000000 10 H 3.054376 3.028140 2.935916 1.077787 0.000000 11 C 2.674608 2.772038 3.267303 1.383441 2.112888 12 H 2.500819 3.239635 3.974374 2.118400 3.054376 13 H 3.730818 3.373250 3.651054 2.134160 2.446393 14 C 3.437006 1.383441 2.112888 2.772038 3.267303 15 H 3.332450 2.118400 3.054376 3.239635 3.974374 16 H 4.407891 2.134160 2.446393 3.373250 3.651054 11 12 13 14 15 11 C 0.000000 12 H 1.074233 0.000000 13 H 1.073768 1.809687 0.000000 14 C 2.115516 2.411112 2.538854 0.000000 15 H 2.411112 2.202529 2.964029 1.074233 0.000000 16 H 2.538854 2.964029 2.501897 1.073768 1.809687 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 -1.199517 1.057758 0.185140 2 1 0 -1.250409 1.101264 1.257285 3 1 0 -2.128111 1.250948 -0.318216 4 6 0 -1.199517 -1.057758 0.185140 5 1 0 -2.128111 -1.250948 -0.318216 6 1 0 -1.250409 -1.101264 1.257285 7 6 0 0.000000 1.363801 -0.432440 8 1 0 0.000000 1.467958 -1.505182 9 6 0 0.000000 -1.363801 -0.432440 10 1 0 0.000000 -1.467958 -1.505182 11 6 0 1.199517 -1.057758 0.185140 12 1 0 1.250409 -1.101264 1.257285 13 1 0 2.128111 -1.250948 -0.318216 14 6 0 1.199517 1.057758 0.185140 15 1 0 1.250409 1.101264 1.257285 16 1 0 2.128111 1.250948 -0.318216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489205 3.8473144 2.4354508 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0093039264 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) = -231.601821523 A.U. after 12 cycles Convg = 0.2529D-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 0.000989105 -0.002062893 -0.002364404 2 1 0.000781745 -0.000563875 0.000463946 3 1 0.000101649 -0.000367710 -0.000132640 4 6 -0.000175712 -0.000248558 -0.003275913 5 1 -0.000180932 0.000072441 -0.000353769 6 1 -0.000220156 0.000996699 -0.000320076 7 6 -0.000695312 0.000574475 0.004815103 8 1 0.000868148 -0.001533465 0.002589150 9 6 -0.001773855 0.002254428 0.003971107 10 1 -0.001748055 0.002541567 0.000541883 11 6 0.000582352 0.000262489 -0.003227418 12 1 -0.000811545 0.000598016 -0.000357908 13 1 0.000031232 0.000215470 -0.000340196 14 6 0.001747169 -0.001551846 -0.002315909 15 1 0.000190356 -0.000962558 0.000426113 16 1 0.000313812 -0.000224681 -0.000119068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815103 RMS 0.001555515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004317309 RMS 0.001194131 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 --- 0.00592 0.01423 0.01725 0.02024 0.02926 Eigenvalues --- 0.04016 0.04156 0.05284 0.05374 0.06148 Eigenvalues --- 0.06199 0.06433 0.06595 0.06753 0.07187 Eigenvalues --- 0.07903 0.08150 0.08215 0.08291 0.08584 Eigenvalues --- 0.09722 0.09884 0.14683 0.14715 0.15637 Eigenvalues --- 0.15798 0.19054 0.32360 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34442 0.34442 0.34442 Eigenvalues --- 0.34496 0.34598 0.38474 0.40465 0.40508 Eigenvalues --- 0.42236 0.576921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00321 0.00000 0.00321 0.00000 R11 R12 R13 R14 R15 1 -0.00321 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00128 0.01361 -0.00968 -0.01015 A5 A6 A7 A8 A9 1 0.01150 -0.00958 0.01015 -0.01361 0.00958 A10 A11 A12 A13 A14 1 -0.00128 -0.01150 0.00968 -0.00503 0.00000 A15 A16 A17 A18 A19 1 0.00503 0.00503 0.00000 -0.00503 -0.00968 A20 A21 A22 A23 A24 1 0.01150 0.00128 0.00968 -0.01150 -0.00128 A25 A26 A27 A28 A29 1 -0.00958 0.01361 -0.01015 0.00958 -0.01361 A30 D1 D2 D3 D4 1 0.01015 0.21512 0.21812 0.21023 0.21213 D5 D6 D7 D8 D9 1 0.21512 0.20724 0.20724 0.21023 0.20234 D10 D11 D12 D13 D14 1 -0.08959 -0.09075 -0.08281 -0.08397 -0.09690 D15 D16 D17 D18 D19 1 -0.09806 -0.09690 -0.09806 -0.08281 -0.08397 D20 D21 D22 D23 D24 1 -0.08959 -0.09075 -0.09075 -0.08397 -0.08959 D25 D26 D27 D28 D29 1 -0.08281 -0.09075 -0.08397 -0.08959 -0.08281 D30 D31 D32 D33 D34 1 -0.09806 -0.09690 -0.09806 -0.09690 0.20234 D35 D36 D37 D38 D39 1 0.21023 0.20724 0.21023 0.21812 0.21512 D40 D41 D42 1 0.20724 0.21512 0.21213 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00592 2 R2 -0.00409 0.00000 0.00000 0.01423 3 R3 0.58162 0.00000 0.00329 0.01725 4 R4 -0.05339 -0.00321 0.00000 0.02024 5 R5 -0.00409 0.00000 0.00179 0.02926 6 R6 -0.00301 0.00000 0.00000 0.04016 7 R7 -0.05339 0.00321 0.00000 0.04156 8 R8 0.00000 0.00000 0.00000 0.05284 9 R9 0.05339 0.00321 0.00000 0.05374 10 R10 0.00000 0.00000 -0.00069 0.06148 11 R11 0.05339 -0.00321 0.00000 0.06199 12 R12 0.00301 0.00000 0.00000 0.06433 13 R13 0.00409 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 0.00000 0.06753 15 R15 0.00409 0.00000 0.00040 0.07187 16 R16 -0.58162 0.00000 0.00000 0.07903 17 A1 0.02106 0.00128 0.00000 0.08150 18 A2 -0.00203 0.01361 0.00000 0.08215 19 A3 0.01473 -0.00968 -0.00037 0.08291 20 A4 -0.04149 -0.01015 0.00000 0.08584 21 A5 0.04284 0.01150 0.00000 0.09722 22 A6 -0.10943 -0.00958 0.00105 0.09884 23 A7 -0.04149 0.01015 0.00000 0.14683 24 A8 -0.00203 -0.01361 0.00000 0.14715 25 A9 -0.10943 0.00958 -0.00155 0.15637 26 A10 0.02106 -0.00128 0.00000 0.15798 27 A11 0.04284 -0.01150 0.00000 0.19054 28 A12 0.01473 0.00968 0.00233 0.32360 29 A13 0.00728 -0.00503 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00728 0.00503 0.00000 0.34436 32 A16 0.00728 0.00503 0.00016 0.34439 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00728 -0.00503 0.00000 0.34442 35 A19 -0.01473 -0.00968 0.00000 0.34442 36 A20 -0.04284 0.01150 0.00011 0.34496 37 A21 -0.02106 0.00128 0.00000 0.34598 38 A22 -0.01473 0.00968 0.00000 0.38474 39 A23 -0.04284 -0.01150 0.00000 0.40465 40 A24 -0.02106 -0.00128 0.00261 0.40508 41 A25 0.10943 -0.00958 0.00000 0.42236 42 A26 0.00203 0.01361 0.00974 0.57692 43 A27 0.04149 -0.01015 0.000001000.00000 44 A28 0.10943 0.00958 0.000001000.00000 45 A29 0.00203 -0.01361 0.000001000.00000 46 A30 0.04149 0.01015 0.000001000.00000 47 D1 0.01561 0.21512 0.000001000.00000 48 D2 0.00000 0.21812 0.000001000.00000 49 D3 0.00467 0.21023 0.000001000.00000 50 D4 0.00000 0.21213 0.000001000.00000 51 D5 -0.01561 0.21512 0.000001000.00000 52 D6 -0.01094 0.20724 0.000001000.00000 53 D7 0.01094 0.20724 0.000001000.00000 54 D8 -0.00467 0.21023 0.000001000.00000 55 D9 0.00000 0.20234 0.000001000.00000 56 D10 -0.00621 -0.08959 0.000001000.00000 57 D11 -0.00453 -0.09075 0.000001000.00000 58 D12 0.16469 -0.08281 0.000001000.00000 59 D13 0.16637 -0.08397 0.000001000.00000 60 D14 0.05609 -0.09690 0.000001000.00000 61 D15 0.05777 -0.09806 0.000001000.00000 62 D16 -0.05609 -0.09690 0.000001000.00000 63 D17 -0.05777 -0.09806 0.000001000.00000 64 D18 -0.16469 -0.08281 0.000001000.00000 65 D19 -0.16637 -0.08397 0.000001000.00000 66 D20 0.00621 -0.08959 0.000001000.00000 67 D21 0.00453 -0.09075 0.000001000.00000 68 D22 -0.00453 -0.09075 0.000001000.00000 69 D23 0.16637 -0.08397 0.000001000.00000 70 D24 -0.00621 -0.08959 0.000001000.00000 71 D25 0.16469 -0.08281 0.000001000.00000 72 D26 0.00453 -0.09075 0.000001000.00000 73 D27 -0.16637 -0.08397 0.000001000.00000 74 D28 0.00621 -0.08959 0.000001000.00000 75 D29 -0.16469 -0.08281 0.000001000.00000 76 D30 0.05777 -0.09806 0.000001000.00000 77 D31 0.05609 -0.09690 0.000001000.00000 78 D32 -0.05777 -0.09806 0.000001000.00000 79 D33 -0.05609 -0.09690 0.000001000.00000 80 D34 0.00000 0.20234 0.000001000.00000 81 D35 0.00467 0.21023 0.000001000.00000 82 D36 -0.01094 0.20724 0.000001000.00000 83 D37 -0.00467 0.21023 0.000001000.00000 84 D38 0.00000 0.21812 0.000001000.00000 85 D39 -0.01561 0.21512 0.000001000.00000 86 D40 0.01094 0.20724 0.000001000.00000 87 D41 0.01561 0.21512 0.000001000.00000 88 D42 0.00000 0.21213 0.000001000.00000 RFO step: Lambda0=5.915383374D-03 Lambda=-9.38320424D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01937319 RMS(Int)= 0.00030010 Iteration 2 RMS(Cart)= 0.00040001 RMS(Int)= 0.00009145 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00012 0.00000 0.00076 0.00076 2.03077 R2 2.02913 0.00006 0.00000 0.00068 0.00068 2.02981 R3 3.99775 0.00432 0.00000 -0.02944 -0.02932 3.96843 R4 2.61432 -0.00123 0.00000 0.00142 0.00130 2.61563 R5 2.02913 0.00006 0.00000 0.00068 0.00068 2.02981 R6 2.03001 0.00012 0.00000 0.00076 0.00076 2.03077 R7 2.61432 -0.00123 0.00000 0.00140 0.00130 2.61563 R8 2.03672 -0.00144 0.00000 -0.00047 -0.00047 2.03626 R9 2.61432 -0.00123 0.00000 0.00140 0.00130 2.61563 R10 2.03672 -0.00144 0.00000 -0.00047 -0.00047 2.03626 R11 2.61432 -0.00123 0.00000 0.00142 0.00130 2.61563 R12 2.03001 0.00012 0.00000 0.00076 0.00076 2.03077 R13 2.02913 0.00006 0.00000 0.00068 0.00068 2.02981 R14 2.03001 0.00012 0.00000 0.00076 0.00076 2.03077 R15 2.02913 0.00006 0.00000 0.00068 0.00068 2.02981 R16 3.99775 0.00432 0.00000 -0.02944 -0.02932 3.96843 A1 2.00381 -0.00001 0.00000 -0.00566 -0.00579 1.99802 A2 1.61131 -0.00073 0.00000 0.00421 0.00447 1.61578 A3 2.06878 0.00003 0.00000 -0.00167 -0.00180 2.06698 A4 1.75170 0.00119 0.00000 0.00771 0.00770 1.75940 A5 2.09527 -0.00045 0.00000 -0.00748 -0.00767 2.08761 A6 1.79386 0.00037 0.00000 0.01711 0.01686 1.81072 A7 1.75170 0.00119 0.00000 0.00766 0.00770 1.75940 A8 1.61131 -0.00073 0.00000 0.00427 0.00447 1.61578 A9 1.79386 0.00037 0.00000 0.01706 0.01686 1.81072 A10 2.00381 -0.00001 0.00000 -0.00565 -0.00579 1.99802 A11 2.09527 -0.00045 0.00000 -0.00743 -0.00767 2.08761 A12 2.06878 0.00003 0.00000 -0.00172 -0.00180 2.06698 A13 2.05522 -0.00144 0.00000 -0.00125 -0.00138 2.05384 A14 2.09851 0.00283 0.00000 0.00299 0.00319 2.10171 A15 2.05522 -0.00144 0.00000 -0.00127 -0.00138 2.05384 A16 2.05522 -0.00144 0.00000 -0.00127 -0.00138 2.05384 A17 2.09851 0.00283 0.00000 0.00299 0.00319 2.10171 A18 2.05522 -0.00144 0.00000 -0.00125 -0.00138 2.05384 A19 2.06878 0.00003 0.00000 -0.00167 -0.00180 2.06698 A20 2.09527 -0.00045 0.00000 -0.00748 -0.00767 2.08761 A21 2.00381 -0.00001 0.00000 -0.00566 -0.00579 1.99802 A22 2.06878 0.00003 0.00000 -0.00172 -0.00180 2.06698 A23 2.09527 -0.00045 0.00000 -0.00743 -0.00767 2.08761 A24 2.00381 -0.00001 0.00000 -0.00565 -0.00579 1.99802 A25 1.79386 0.00037 0.00000 0.01711 0.01686 1.81072 A26 1.61131 -0.00073 0.00000 0.00421 0.00447 1.61578 A27 1.75170 0.00119 0.00000 0.00771 0.00770 1.75940 A28 1.79386 0.00037 0.00000 0.01706 0.01686 1.81072 A29 1.61131 -0.00073 0.00000 0.00427 0.00447 1.61578 A30 1.75170 0.00119 0.00000 0.00766 0.00770 1.75940 D1 2.02009 -0.00001 0.00000 -0.00436 -0.00387 2.01623 D2 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D3 -2.09369 0.00012 0.00000 -0.00299 -0.00257 -2.09627 D4 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 D5 -2.02009 0.00001 0.00000 0.00330 0.00387 -2.01623 D6 2.16940 0.00013 0.00000 0.00085 0.00129 2.17069 D7 -2.16940 -0.00013 0.00000 -0.00186 -0.00129 -2.17069 D8 2.09369 -0.00012 0.00000 0.00196 0.00257 2.09627 D9 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 D10 -2.97755 0.00103 0.00000 0.05124 0.05121 -2.92634 D11 0.57726 0.00151 0.00000 0.05030 0.05041 0.62767 D12 -0.35896 0.00013 0.00000 0.01856 0.01868 -0.34028 D13 -3.08734 0.00061 0.00000 0.01762 0.01789 -3.06945 D14 1.56340 0.00166 0.00000 0.03669 0.03650 1.59990 D15 -1.16498 0.00215 0.00000 0.03575 0.03571 -1.12927 D16 -1.56340 -0.00166 0.00000 -0.03622 -0.03650 -1.59990 D17 1.16498 -0.00215 0.00000 -0.03527 -0.03571 1.12927 D18 0.35896 -0.00013 0.00000 -0.01815 -0.01868 0.34028 D19 3.08734 -0.00061 0.00000 -0.01721 -0.01789 3.06945 D20 2.97755 -0.00103 0.00000 -0.05080 -0.05121 2.92634 D21 -0.57726 -0.00151 0.00000 -0.04986 -0.05041 -0.62767 D22 -0.57726 -0.00151 0.00000 -0.04986 -0.05041 -0.62767 D23 3.08734 -0.00061 0.00000 -0.01721 -0.01789 3.06945 D24 2.97755 -0.00103 0.00000 -0.05080 -0.05121 2.92634 D25 0.35896 -0.00013 0.00000 -0.01815 -0.01868 0.34028 D26 0.57726 0.00151 0.00000 0.05030 0.05041 0.62767 D27 -3.08734 0.00061 0.00000 0.01762 0.01789 -3.06945 D28 -2.97755 0.00103 0.00000 0.05124 0.05121 -2.92634 D29 -0.35896 0.00013 0.00000 0.01856 0.01868 -0.34028 D30 1.16498 -0.00215 0.00000 -0.03527 -0.03571 1.12927 D31 -1.56340 -0.00166 0.00000 -0.03622 -0.03650 -1.59990 D32 -1.16498 0.00215 0.00000 0.03575 0.03571 -1.12927 D33 1.56340 0.00166 0.00000 0.03669 0.03650 1.59990 D34 0.00000 0.00000 0.00000 -0.00050 0.00000 0.00000 D35 2.09369 -0.00012 0.00000 0.00196 0.00257 2.09627 D36 -2.16940 -0.00013 0.00000 -0.00186 -0.00129 -2.17069 D37 -2.09369 0.00012 0.00000 -0.00299 -0.00257 -2.09627 D38 0.00000 0.00000 0.00000 -0.00053 0.00000 0.00000 D39 2.02009 -0.00001 0.00000 -0.00436 -0.00387 2.01623 D40 2.16940 0.00013 0.00000 0.00085 0.00129 2.17069 D41 -2.02009 0.00001 0.00000 0.00330 0.00387 -2.01623 D42 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004317 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.092445 0.001800 NO RMS Displacement 0.019471 0.001200 NO Predicted change in Energy=-4.868577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144722 -0.248857 0.028331 2 1 0 -0.055201 0.066671 1.035958 3 1 0 1.141405 -0.040670 -0.313769 4 6 0 -0.900260 1.378821 -0.789403 5 1 0 -0.103999 1.899188 -1.288340 6 1 0 -1.148274 1.769257 0.180592 7 6 0 -0.530167 -1.353109 -0.462556 8 1 0 -0.181673 -1.782283 -1.387464 9 6 0 -1.902484 0.784430 -1.536441 10 1 0 -1.699196 0.581431 -2.574977 11 6 0 -2.889501 0.037780 -0.916659 12 1 0 -3.243440 0.356807 0.046560 13 1 0 -3.622339 -0.472691 -1.513415 14 6 0 -1.844519 -1.589898 -0.098925 15 1 0 -2.150367 -1.345778 0.901926 16 1 0 -2.376935 -2.412548 -0.538844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074635 0.000000 3 H 1.074128 1.806973 0.000000 4 C 2.100003 2.401626 2.531714 0.000000 5 H 2.531714 2.960213 2.502772 1.074128 0.000000 6 H 2.401626 2.196647 2.960213 1.074635 1.806973 7 C 1.384131 2.118234 2.130443 2.776192 3.382451 8 H 2.112440 3.050836 2.436508 3.296456 3.683624 9 C 2.776192 3.247286 3.382451 1.384131 2.130443 10 H 3.296456 4.000819 3.683624 2.112440 2.436508 11 C 3.190874 3.441919 4.076498 2.402429 3.370758 12 H 3.441919 3.350814 4.417543 2.689580 3.743926 13 H 4.076498 4.417543 4.931435 3.370758 4.249139 14 C 2.402429 2.689580 3.370758 3.190874 4.076498 15 H 2.689580 2.530355 3.743926 3.441919 4.417543 16 H 3.370758 3.743926 4.249139 4.076498 4.931435 6 7 8 9 10 6 H 0.000000 7 C 3.247286 0.000000 8 H 4.000819 1.077540 0.000000 9 C 2.118234 2.757817 3.093768 0.000000 10 H 3.050836 3.093768 3.049624 1.077540 0.000000 11 C 2.689580 2.776192 3.296456 1.384131 2.112440 12 H 2.530355 3.247286 4.000819 2.118234 3.050836 13 H 3.743926 3.382451 3.683624 2.130443 2.436508 14 C 3.441919 1.384131 2.112440 2.776192 3.296456 15 H 3.350814 2.118234 3.050836 3.247286 4.000819 16 H 4.417543 2.130443 2.436508 3.382451 3.683624 11 12 13 14 15 11 C 0.000000 12 H 1.074635 0.000000 13 H 1.074128 1.806973 0.000000 14 C 2.100003 2.401626 2.531714 0.000000 15 H 2.401626 2.196647 2.960213 1.074635 0.000000 16 H 2.531714 2.960213 2.502772 1.074128 1.806973 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 -1.201215 1.050001 0.181426 2 1 0 -1.265178 1.098323 1.253067 3 1 0 -2.124570 1.251386 -0.329074 4 6 0 -1.201215 -1.050001 0.181426 5 1 0 -2.124570 -1.251386 -0.329074 6 1 0 -1.265178 -1.098323 1.253067 7 6 0 0.000000 1.378909 -0.422497 8 1 0 0.000000 1.524812 -1.490113 9 6 0 0.000000 -1.378909 -0.422497 10 1 0 0.000000 -1.524812 -1.490113 11 6 0 1.201215 -1.050001 0.181426 12 1 0 1.265178 -1.098323 1.253067 13 1 0 2.124570 -1.251386 -0.329074 14 6 0 1.201215 1.050001 0.181426 15 1 0 1.265178 1.098323 1.253067 16 1 0 2.124570 1.251386 -0.329074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525877 3.8427260 2.4259148 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 229.9010432966 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) = -231.602379288 A.U. after 10 cycles Convg = 0.1659D-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 0.002323958 -0.002847855 -0.000279039 2 1 -0.000031368 0.000204709 -0.000068734 3 1 0.000168001 -0.000259314 0.000033964 4 6 -0.000915576 0.002198086 -0.002814083 5 1 -0.000128390 0.000202349 -0.000197972 6 1 0.000168711 -0.000106937 0.000087834 7 6 -0.001256759 0.001706047 0.001666865 8 1 0.000148820 -0.000360059 0.001468026 9 6 0.000035667 -0.000307052 0.002678232 10 1 -0.000771534 0.001073496 0.000747818 11 6 -0.001445184 0.001841052 -0.002847963 12 1 0.000028520 -0.000201446 0.000078866 13 1 -0.000122025 0.000206639 -0.000197565 14 6 0.001794350 -0.003204889 -0.000312919 15 1 -0.000171559 0.000110199 -0.000077702 16 1 0.000174366 -0.000255023 0.000034371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204889 RMS 0.001242338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003164939 RMS 0.000786149 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 0.01390 0.01657 0.02018 0.03117 Eigenvalues --- 0.03987 0.04194 0.05313 0.05334 0.06020 Eigenvalues --- 0.06184 0.06459 0.06661 0.06773 0.07160 Eigenvalues --- 0.07891 0.08200 0.08262 0.08347 0.08617 Eigenvalues --- 0.09873 0.09992 0.14696 0.14733 0.15680 Eigenvalues --- 0.16037 0.19202 0.32255 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34442 0.34442 0.34442 Eigenvalues --- 0.34496 0.34598 0.38503 0.40406 0.40520 Eigenvalues --- 0.42182 0.570271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00311 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00311 0.00000 0.00311 0.00000 R11 R12 R13 R14 R15 1 -0.00311 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00125 0.01342 -0.00926 -0.00996 A5 A6 A7 A8 A9 1 0.01107 -0.00914 0.00996 -0.01342 0.00914 A10 A11 A12 A13 A14 1 -0.00125 -0.01107 0.00926 -0.00501 0.00000 A15 A16 A17 A18 A19 1 0.00501 0.00501 0.00000 -0.00501 -0.00926 A20 A21 A22 A23 A24 1 0.01107 0.00125 0.00926 -0.01107 -0.00125 A25 A26 A27 A28 A29 1 -0.00914 0.01342 -0.00996 0.00914 -0.01342 A30 D1 D2 D3 D4 1 0.00996 0.21483 0.21784 0.21051 0.21182 D5 D6 D7 D8 D9 1 0.21483 0.20750 0.20750 0.21051 0.20317 D10 D11 D12 D13 D14 1 -0.08936 -0.09051 -0.08310 -0.08425 -0.09662 D15 D16 D17 D18 D19 1 -0.09777 -0.09662 -0.09777 -0.08310 -0.08425 D20 D21 D22 D23 D24 1 -0.08936 -0.09051 -0.09051 -0.08425 -0.08936 D25 D26 D27 D28 D29 1 -0.08310 -0.09051 -0.08425 -0.08936 -0.08310 D30 D31 D32 D33 D34 1 -0.09777 -0.09662 -0.09777 -0.09662 0.20317 D35 D36 D37 D38 D39 1 0.21051 0.20750 0.21051 0.21784 0.21483 D40 D41 D42 1 0.20750 0.21483 0.21182 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00588 2 R2 -0.00409 0.00000 0.00000 0.01390 3 R3 0.58246 0.00000 0.00084 0.01657 4 R4 -0.05318 -0.00311 0.00000 0.02018 5 R5 -0.00409 0.00000 -0.00005 0.03117 6 R6 -0.00301 0.00000 0.00000 0.03987 7 R7 -0.05318 0.00311 0.00000 0.04194 8 R8 0.00000 0.00000 0.00000 0.05313 9 R9 0.05318 0.00311 0.00000 0.05334 10 R10 0.00000 0.00000 0.00000 0.06020 11 R11 0.05318 -0.00311 0.00000 0.06184 12 R12 0.00301 0.00000 0.00000 0.06459 13 R13 0.00409 0.00000 0.00000 0.06661 14 R14 0.00301 0.00000 0.00000 0.06773 15 R15 0.00409 0.00000 0.00024 0.07160 16 R16 -0.58246 0.00000 0.00000 0.07891 17 A1 0.02216 0.00125 0.00000 0.08200 18 A2 -0.00146 0.01342 0.00000 0.08262 19 A3 0.01653 -0.00926 -0.00049 0.08347 20 A4 -0.04250 -0.00996 0.00000 0.08617 21 A5 0.04511 0.01107 0.00000 0.09873 22 A6 -0.10965 -0.00914 0.00008 0.09992 23 A7 -0.04250 0.00996 0.00000 0.14696 24 A8 -0.00146 -0.01342 0.00000 0.14733 25 A9 -0.10965 0.00914 -0.00005 0.15680 26 A10 0.02216 -0.00125 0.00000 0.16037 27 A11 0.04511 -0.01107 0.00000 0.19202 28 A12 0.01653 0.00926 0.00204 0.32255 29 A13 0.00683 -0.00501 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00683 0.00501 0.00000 0.34436 32 A16 0.00683 0.00501 -0.00008 0.34439 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00683 -0.00501 0.00000 0.34442 35 A19 -0.01653 -0.00926 0.00000 0.34442 36 A20 -0.04511 0.01107 0.00006 0.34496 37 A21 -0.02216 0.00125 0.00000 0.34598 38 A22 -0.01653 0.00926 0.00000 0.38503 39 A23 -0.04511 -0.01107 0.00279 0.40406 40 A24 -0.02216 -0.00125 0.00000 0.40520 41 A25 0.10965 -0.00914 0.00000 0.42182 42 A26 0.00146 0.01342 0.00644 0.57027 43 A27 0.04250 -0.00996 0.000001000.00000 44 A28 0.10965 0.00914 0.000001000.00000 45 A29 0.00146 -0.01342 0.000001000.00000 46 A30 0.04250 0.00996 0.000001000.00000 47 D1 0.01644 0.21483 0.000001000.00000 48 D2 0.00000 0.21784 0.000001000.00000 49 D3 0.00439 0.21051 0.000001000.00000 50 D4 0.00000 0.21182 0.000001000.00000 51 D5 -0.01644 0.21483 0.000001000.00000 52 D6 -0.01205 0.20750 0.000001000.00000 53 D7 0.01205 0.20750 0.000001000.00000 54 D8 -0.00439 0.21051 0.000001000.00000 55 D9 0.00000 0.20317 0.000001000.00000 56 D10 -0.00621 -0.08936 0.000001000.00000 57 D11 -0.00464 -0.09051 0.000001000.00000 58 D12 0.16365 -0.08310 0.000001000.00000 59 D13 0.16522 -0.08425 0.000001000.00000 60 D14 0.05519 -0.09662 0.000001000.00000 61 D15 0.05675 -0.09777 0.000001000.00000 62 D16 -0.05519 -0.09662 0.000001000.00000 63 D17 -0.05675 -0.09777 0.000001000.00000 64 D18 -0.16365 -0.08310 0.000001000.00000 65 D19 -0.16522 -0.08425 0.000001000.00000 66 D20 0.00621 -0.08936 0.000001000.00000 67 D21 0.00464 -0.09051 0.000001000.00000 68 D22 -0.00464 -0.09051 0.000001000.00000 69 D23 0.16522 -0.08425 0.000001000.00000 70 D24 -0.00621 -0.08936 0.000001000.00000 71 D25 0.16365 -0.08310 0.000001000.00000 72 D26 0.00464 -0.09051 0.000001000.00000 73 D27 -0.16522 -0.08425 0.000001000.00000 74 D28 0.00621 -0.08936 0.000001000.00000 75 D29 -0.16365 -0.08310 0.000001000.00000 76 D30 0.05675 -0.09777 0.000001000.00000 77 D31 0.05519 -0.09662 0.000001000.00000 78 D32 -0.05675 -0.09777 0.000001000.00000 79 D33 -0.05519 -0.09662 0.000001000.00000 80 D34 0.00000 0.20317 0.000001000.00000 81 D35 0.00439 0.21051 0.000001000.00000 82 D36 -0.01205 0.20750 0.000001000.00000 83 D37 -0.00439 0.21051 0.000001000.00000 84 D38 0.00000 0.21784 0.000001000.00000 85 D39 -0.01644 0.21483 0.000001000.00000 86 D40 0.01205 0.20750 0.000001000.00000 87 D41 0.01644 0.21483 0.000001000.00000 88 D42 0.00000 0.21182 0.000001000.00000 RFO step: Lambda0=5.882447801D-03 Lambda=-1.50967011D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00668483 RMS(Int)= 0.00003298 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 0.00000 0.00000 0.00009 0.00009 2.03086 R2 2.02981 0.00009 0.00000 0.00037 0.00037 2.03018 R3 3.96843 0.00316 0.00000 -0.00051 -0.00052 3.96791 R4 2.61563 -0.00048 0.00000 0.00063 0.00064 2.61627 R5 2.02981 0.00009 0.00000 0.00037 0.00037 2.03018 R6 2.03077 0.00000 0.00000 0.00009 0.00009 2.03086 R7 2.61563 -0.00048 0.00000 0.00063 0.00064 2.61627 R8 2.03626 -0.00107 0.00000 -0.00085 -0.00085 2.03540 R9 2.61563 -0.00048 0.00000 0.00063 0.00064 2.61627 R10 2.03626 -0.00107 0.00000 -0.00085 -0.00085 2.03540 R11 2.61563 -0.00048 0.00000 0.00063 0.00064 2.61627 R12 2.03077 0.00000 0.00000 0.00009 0.00009 2.03086 R13 2.02981 0.00009 0.00000 0.00037 0.00037 2.03018 R14 2.03077 0.00000 0.00000 0.00009 0.00009 2.03086 R15 2.02981 0.00009 0.00000 0.00037 0.00037 2.03018 R16 3.96843 0.00316 0.00000 -0.00051 -0.00052 3.96791 A1 1.99802 0.00001 0.00000 -0.00093 -0.00093 1.99709 A2 1.61578 -0.00061 0.00000 -0.00176 -0.00178 1.61400 A3 2.06698 0.00016 0.00000 0.00121 0.00121 2.06819 A4 1.75940 0.00082 0.00000 0.00190 0.00192 1.76132 A5 2.08761 -0.00015 0.00000 -0.00108 -0.00108 2.08653 A6 1.81072 -0.00024 0.00000 0.00128 0.00127 1.81199 A7 1.75940 0.00082 0.00000 0.00190 0.00192 1.76132 A8 1.61578 -0.00061 0.00000 -0.00177 -0.00178 1.61400 A9 1.81072 -0.00024 0.00000 0.00129 0.00127 1.81199 A10 1.99802 0.00001 0.00000 -0.00093 -0.00093 1.99709 A11 2.08761 -0.00015 0.00000 -0.00109 -0.00108 2.08653 A12 2.06698 0.00016 0.00000 0.00121 0.00121 2.06819 A13 2.05384 -0.00123 0.00000 -0.00177 -0.00176 2.05208 A14 2.10171 0.00258 0.00000 0.00694 0.00688 2.10858 A15 2.05384 -0.00123 0.00000 -0.00177 -0.00176 2.05208 A16 2.05384 -0.00123 0.00000 -0.00177 -0.00176 2.05208 A17 2.10171 0.00258 0.00000 0.00694 0.00688 2.10858 A18 2.05384 -0.00123 0.00000 -0.00177 -0.00176 2.05208 A19 2.06698 0.00016 0.00000 0.00121 0.00121 2.06819 A20 2.08761 -0.00015 0.00000 -0.00108 -0.00108 2.08653 A21 1.99802 0.00001 0.00000 -0.00093 -0.00093 1.99709 A22 2.06698 0.00016 0.00000 0.00121 0.00121 2.06819 A23 2.08761 -0.00015 0.00000 -0.00109 -0.00108 2.08653 A24 1.99802 0.00001 0.00000 -0.00093 -0.00093 1.99709 A25 1.81072 -0.00024 0.00000 0.00128 0.00127 1.81199 A26 1.61578 -0.00061 0.00000 -0.00176 -0.00178 1.61400 A27 1.75940 0.00082 0.00000 0.00190 0.00192 1.76132 A28 1.81072 -0.00024 0.00000 0.00129 0.00127 1.81199 A29 1.61578 -0.00061 0.00000 -0.00177 -0.00178 1.61400 A30 1.75940 0.00082 0.00000 0.00190 0.00192 1.76132 D1 2.01623 -0.00002 0.00000 -0.00104 -0.00110 2.01513 D2 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D3 -2.09627 0.00007 0.00000 -0.00091 -0.00096 -2.09722 D4 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D5 -2.01623 0.00002 0.00000 0.00116 0.00110 -2.01513 D6 2.17069 0.00009 0.00000 0.00018 0.00014 2.17084 D7 -2.17069 -0.00009 0.00000 -0.00007 -0.00014 -2.17084 D8 2.09627 -0.00007 0.00000 0.00103 0.00096 2.09722 D9 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D10 -2.92634 0.00012 0.00000 0.01404 0.01403 -2.91231 D11 0.62767 0.00010 0.00000 0.00550 0.00548 0.63316 D12 -0.34028 0.00015 0.00000 0.01220 0.01220 -0.32809 D13 -3.06945 0.00013 0.00000 0.00366 0.00365 -3.06580 D14 1.59990 0.00094 0.00000 0.01495 0.01497 1.61487 D15 -1.12927 0.00092 0.00000 0.00641 0.00642 -1.12285 D16 -1.59990 -0.00094 0.00000 -0.01500 -0.01497 -1.61487 D17 1.12927 -0.00092 0.00000 -0.00646 -0.00642 1.12285 D18 0.34028 -0.00015 0.00000 -0.01224 -0.01220 0.32809 D19 3.06945 -0.00013 0.00000 -0.00370 -0.00365 3.06580 D20 2.92634 -0.00012 0.00000 -0.01409 -0.01403 2.91231 D21 -0.62767 -0.00010 0.00000 -0.00555 -0.00548 -0.63316 D22 -0.62767 -0.00010 0.00000 -0.00555 -0.00548 -0.63316 D23 3.06945 -0.00013 0.00000 -0.00370 -0.00365 3.06580 D24 2.92634 -0.00012 0.00000 -0.01409 -0.01403 2.91231 D25 0.34028 -0.00015 0.00000 -0.01224 -0.01220 0.32809 D26 0.62767 0.00010 0.00000 0.00550 0.00548 0.63316 D27 -3.06945 0.00013 0.00000 0.00366 0.00365 -3.06580 D28 -2.92634 0.00012 0.00000 0.01404 0.01403 -2.91231 D29 -0.34028 0.00015 0.00000 0.01220 0.01220 -0.32809 D30 1.12927 -0.00092 0.00000 -0.00646 -0.00642 1.12285 D31 -1.59990 -0.00094 0.00000 -0.01500 -0.01497 -1.61487 D32 -1.12927 0.00092 0.00000 0.00641 0.00642 -1.12285 D33 1.59990 0.00094 0.00000 0.01495 0.01497 1.61487 D34 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D35 2.09627 -0.00007 0.00000 0.00103 0.00096 2.09722 D36 -2.17069 -0.00009 0.00000 -0.00007 -0.00014 -2.17084 D37 -2.09627 0.00007 0.00000 -0.00091 -0.00096 -2.09722 D38 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D39 2.01623 -0.00002 0.00000 -0.00104 -0.00110 2.01513 D40 2.17069 0.00009 0.00000 0.00018 0.00014 2.17084 D41 -2.01623 0.00002 0.00000 0.00116 0.00110 -2.01513 D42 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.027098 0.001800 NO RMS Displacement 0.006666 0.001200 NO Predicted change in Energy=-7.576590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147007 -0.247449 0.027858 2 1 0 -0.048917 0.072787 1.034838 3 1 0 1.143731 -0.043392 -0.317210 4 6 0 -0.897837 1.380014 -0.789768 5 1 0 -0.103591 1.899454 -1.293281 6 1 0 -1.139951 1.772196 0.181067 7 6 0 -0.530612 -1.352937 -0.457412 8 1 0 -0.175770 -1.792261 -1.374582 9 6 0 -1.904569 0.787157 -1.532579 10 1 0 -1.708905 0.595771 -2.574312 11 6 0 -2.891472 0.036012 -0.917304 12 1 0 -3.249288 0.350192 0.046129 13 1 0 -3.622303 -0.472676 -1.518380 14 6 0 -1.846627 -1.591451 -0.099678 15 1 0 -2.158254 -1.349217 0.899899 16 1 0 -2.374981 -2.415521 -0.542308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074684 0.000000 3 H 1.074323 1.806637 0.000000 4 C 2.099726 2.399728 2.533258 0.000000 5 H 2.533258 2.959703 2.506626 1.074323 0.000000 6 H 2.399728 2.192549 2.959703 1.074684 1.806637 7 C 1.384470 2.119322 2.130256 2.777470 3.385124 8 H 2.111272 3.049557 2.432625 3.305559 3.693315 9 C 2.777470 3.247368 3.385124 1.384470 2.130256 10 H 3.305559 4.006874 3.693315 2.111272 2.432625 11 C 3.194688 3.448526 4.080353 2.407734 3.374322 12 H 3.448526 3.361083 4.425556 2.699737 3.753617 13 H 4.080353 4.425556 4.933779 3.374322 4.249589 14 C 2.407734 2.699737 3.374322 3.194688 4.080353 15 H 2.699737 2.547471 3.753617 3.448526 4.425556 16 H 3.374322 3.753617 4.249589 4.080353 4.933779 6 7 8 9 10 6 H 0.000000 7 C 3.247368 0.000000 8 H 4.006874 1.077089 0.000000 9 C 2.119322 2.761113 3.109196 0.000000 10 H 3.049557 3.109196 3.080998 1.077089 0.000000 11 C 2.699737 2.777470 3.305559 1.384470 2.111272 12 H 2.547471 3.247368 4.006874 2.119322 3.049557 13 H 3.753617 3.385124 3.693315 2.130256 2.432625 14 C 3.448526 1.384470 2.111272 2.777470 3.305559 15 H 3.361083 2.119322 3.049557 3.247368 4.006874 16 H 4.425556 2.130256 2.432625 3.385124 3.693315 11 12 13 14 15 11 C 0.000000 12 H 1.074684 0.000000 13 H 1.074323 1.806637 0.000000 14 C 2.099726 2.399728 2.533258 0.000000 15 H 2.399728 2.192549 2.959703 1.074684 0.000000 16 H 2.533258 2.959703 2.506626 1.074323 1.806637 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 -1.203867 1.049863 0.180008 2 1 0 -1.273735 1.096274 1.251413 3 1 0 -2.124794 1.253313 -0.334454 4 6 0 -1.203867 -1.049863 0.180008 5 1 0 -2.124794 -1.253313 -0.334454 6 1 0 -1.273735 -1.096274 1.251413 7 6 0 0.000000 1.380556 -0.418410 8 1 0 0.000000 1.540499 -1.483557 9 6 0 0.000000 -1.380556 -0.418410 10 1 0 0.000000 -1.540499 -1.483557 11 6 0 1.203867 -1.049863 0.180008 12 1 0 1.273735 -1.096274 1.251413 13 1 0 2.124794 -1.253313 -0.334454 14 6 0 1.203867 1.049863 0.180008 15 1 0 1.273735 1.096274 1.251413 16 1 0 2.124794 1.253313 -0.334454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5423898 3.8414118 2.4190513 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 229.7579116021 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) = -231.602491782 A.U. after 9 cycles Convg = 0.4637D-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 0.001622328 -0.003102968 0.000114820 2 1 -0.000186082 0.000226164 -0.000145613 3 1 0.000044141 -0.000375378 0.000070390 4 6 -0.001619159 0.001946016 -0.002421753 5 1 -0.000294556 0.000152181 -0.000194652 6 1 0.000136960 -0.000277010 0.000107178 7 6 -0.000786943 0.001021523 0.001536390 8 1 -0.000021362 -0.000041181 0.000767892 9 6 -0.000204648 0.000114533 0.001992056 10 1 -0.000340134 0.000455343 0.000518442 11 6 -0.000985410 0.002373256 -0.002381211 12 1 0.000195824 -0.000237327 0.000110944 13 1 -0.000014260 0.000341142 -0.000176721 14 6 0.002256078 -0.002675728 0.000155363 15 1 -0.000127217 0.000265847 -0.000141847 16 1 0.000324438 -0.000186417 0.000088321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003102968 RMS 0.001111901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003140394 RMS 0.000644684 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 0.01386 0.01587 0.02009 0.03285 Eigenvalues --- 0.03988 0.04174 0.05312 0.05328 0.06040 Eigenvalues --- 0.06188 0.06453 0.06671 0.06772 0.07147 Eigenvalues --- 0.07884 0.08204 0.08271 0.08286 0.08632 Eigenvalues --- 0.09887 0.10033 0.14759 0.14793 0.16038 Eigenvalues --- 0.16050 0.19252 0.31753 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34442 0.34442 0.34442 Eigenvalues --- 0.34499 0.34598 0.38501 0.40009 0.40547 Eigenvalues --- 0.42181 0.536461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00307 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 -0.00307 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00123 0.01341 -0.00927 -0.00996 A5 A6 A7 A8 A9 1 0.01101 -0.00898 0.00996 -0.01341 0.00898 A10 A11 A12 A13 A14 1 -0.00123 -0.01101 0.00927 -0.00488 0.00000 A15 A16 A17 A18 A19 1 0.00488 0.00488 0.00000 -0.00488 -0.00927 A20 A21 A22 A23 A24 1 0.01101 0.00123 0.00927 -0.01101 -0.00123 A25 A26 A27 A28 A29 1 -0.00898 0.01341 -0.00996 0.00898 -0.01341 A30 D1 D2 D3 D4 1 0.00996 0.21476 0.21778 0.21049 0.21175 D5 D6 D7 D8 D9 1 0.21476 0.20747 0.20747 0.21049 0.20320 D10 D11 D12 D13 D14 1 -0.08938 -0.09047 -0.08330 -0.08439 -0.09671 D15 D16 D17 D18 D19 1 -0.09780 -0.09671 -0.09780 -0.08330 -0.08439 D20 D21 D22 D23 D24 1 -0.08938 -0.09047 -0.09047 -0.08439 -0.08938 D25 D26 D27 D28 D29 1 -0.08330 -0.09047 -0.08439 -0.08938 -0.08330 D30 D31 D32 D33 D34 1 -0.09780 -0.09671 -0.09780 -0.09671 0.20320 D35 D36 D37 D38 D39 1 0.21049 0.20747 0.21049 0.21778 0.21476 D40 D41 D42 1 0.20747 0.21476 0.21175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00588 2 R2 -0.00409 0.00000 0.00000 0.01386 3 R3 0.58281 0.00000 0.00145 0.01587 4 R4 -0.05311 -0.00307 0.00000 0.02009 5 R5 -0.00409 0.00000 0.00025 0.03285 6 R6 -0.00301 0.00000 0.00000 0.03988 7 R7 -0.05311 0.00307 0.00000 0.04174 8 R8 0.00000 0.00000 0.00000 0.05312 9 R9 0.05311 0.00307 0.00000 0.05328 10 R10 0.00000 0.00000 -0.00012 0.06040 11 R11 0.05311 -0.00307 0.00000 0.06188 12 R12 0.00301 0.00000 0.00000 0.06453 13 R13 0.00409 0.00000 0.00000 0.06671 14 R14 0.00301 0.00000 0.00000 0.06772 15 R15 0.00409 0.00000 0.00013 0.07147 16 R16 -0.58281 0.00000 0.00000 0.07884 17 A1 0.02216 0.00123 0.00000 0.08204 18 A2 -0.00102 0.01341 0.00000 0.08271 19 A3 0.01654 -0.00927 -0.00036 0.08286 20 A4 -0.04288 -0.00996 0.00000 0.08632 21 A5 0.04536 0.01101 0.00000 0.09887 22 A6 -0.10971 -0.00898 0.00032 0.10033 23 A7 -0.04288 0.00996 0.00000 0.14759 24 A8 -0.00102 -0.01341 0.00000 0.14793 25 A9 -0.10971 0.00898 -0.00128 0.16038 26 A10 0.02216 -0.00123 0.00000 0.16050 27 A11 0.04536 -0.01101 0.00000 0.19252 28 A12 0.01654 0.00927 0.00161 0.31753 29 A13 0.00671 -0.00488 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00671 0.00488 0.00000 0.34436 32 A16 0.00671 0.00488 0.00001 0.34439 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00671 -0.00488 0.00000 0.34442 35 A19 -0.01654 -0.00927 0.00000 0.34442 36 A20 -0.04536 0.01101 -0.00012 0.34499 37 A21 -0.02216 0.00123 0.00000 0.34598 38 A22 -0.01654 0.00927 0.00000 0.38501 39 A23 -0.04536 -0.01101 0.00112 0.40009 40 A24 -0.02216 -0.00123 0.00000 0.40547 41 A25 0.10971 -0.00898 0.00000 0.42181 42 A26 0.00102 0.01341 0.00535 0.53646 43 A27 0.04288 -0.00996 0.000001000.00000 44 A28 0.10971 0.00898 0.000001000.00000 45 A29 0.00102 -0.01341 0.000001000.00000 46 A30 0.04288 0.00996 0.000001000.00000 47 D1 0.01655 0.21476 0.000001000.00000 48 D2 0.00000 0.21778 0.000001000.00000 49 D3 0.00415 0.21049 0.000001000.00000 50 D4 0.00000 0.21175 0.000001000.00000 51 D5 -0.01655 0.21476 0.000001000.00000 52 D6 -0.01239 0.20747 0.000001000.00000 53 D7 0.01239 0.20747 0.000001000.00000 54 D8 -0.00415 0.21049 0.000001000.00000 55 D9 0.00000 0.20320 0.000001000.00000 56 D10 -0.00638 -0.08938 0.000001000.00000 57 D11 -0.00489 -0.09047 0.000001000.00000 58 D12 0.16345 -0.08330 0.000001000.00000 59 D13 0.16495 -0.08439 0.000001000.00000 60 D14 0.05466 -0.09671 0.000001000.00000 61 D15 0.05616 -0.09780 0.000001000.00000 62 D16 -0.05466 -0.09671 0.000001000.00000 63 D17 -0.05616 -0.09780 0.000001000.00000 64 D18 -0.16345 -0.08330 0.000001000.00000 65 D19 -0.16495 -0.08439 0.000001000.00000 66 D20 0.00638 -0.08938 0.000001000.00000 67 D21 0.00489 -0.09047 0.000001000.00000 68 D22 -0.00489 -0.09047 0.000001000.00000 69 D23 0.16495 -0.08439 0.000001000.00000 70 D24 -0.00638 -0.08938 0.000001000.00000 71 D25 0.16345 -0.08330 0.000001000.00000 72 D26 0.00489 -0.09047 0.000001000.00000 73 D27 -0.16495 -0.08439 0.000001000.00000 74 D28 0.00638 -0.08938 0.000001000.00000 75 D29 -0.16345 -0.08330 0.000001000.00000 76 D30 0.05616 -0.09780 0.000001000.00000 77 D31 0.05466 -0.09671 0.000001000.00000 78 D32 -0.05616 -0.09780 0.000001000.00000 79 D33 -0.05466 -0.09671 0.000001000.00000 80 D34 0.00000 0.20320 0.000001000.00000 81 D35 0.00415 0.21049 0.000001000.00000 82 D36 -0.01239 0.20747 0.000001000.00000 83 D37 -0.00415 0.21049 0.000001000.00000 84 D38 0.00000 0.21778 0.000001000.00000 85 D39 -0.01655 0.21476 0.000001000.00000 86 D40 0.01239 0.20747 0.000001000.00000 87 D41 0.01655 0.21476 0.000001000.00000 88 D42 0.00000 0.21175 0.000001000.00000 RFO step: Lambda0=5.882522734D-03 Lambda=-2.10784839D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01134484 RMS(Int)= 0.00009245 Iteration 2 RMS(Cart)= 0.00008514 RMS(Int)= 0.00001302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03086 -0.00004 0.00000 -0.00016 -0.00016 2.03070 R2 2.03018 -0.00005 0.00000 -0.00030 -0.00030 2.02987 R3 3.96791 0.00314 0.00000 0.01722 0.01696 3.98487 R4 2.61627 -0.00111 0.00000 -0.00275 -0.00252 2.61375 R5 2.03018 -0.00005 0.00000 -0.00030 -0.00030 2.02987 R6 2.03086 -0.00004 0.00000 -0.00016 -0.00016 2.03070 R7 2.61627 -0.00111 0.00000 -0.00272 -0.00252 2.61375 R8 2.03540 -0.00064 0.00000 0.00053 0.00053 2.03593 R9 2.61627 -0.00111 0.00000 -0.00272 -0.00252 2.61375 R10 2.03540 -0.00064 0.00000 0.00053 0.00053 2.03593 R11 2.61627 -0.00111 0.00000 -0.00275 -0.00252 2.61375 R12 2.03086 -0.00004 0.00000 -0.00016 -0.00016 2.03070 R13 2.03018 -0.00005 0.00000 -0.00030 -0.00030 2.02987 R14 2.03086 -0.00004 0.00000 -0.00016 -0.00016 2.03070 R15 2.03018 -0.00005 0.00000 -0.00030 -0.00030 2.02987 R16 3.96791 0.00314 0.00000 0.01722 0.01696 3.98487 A1 1.99709 0.00008 0.00000 0.00001 0.00001 1.99711 A2 1.61400 -0.00057 0.00000 -0.00417 -0.00464 1.60936 A3 2.06819 0.00012 0.00000 0.00303 0.00299 2.07118 A4 1.76132 0.00062 0.00000 0.00146 0.00181 1.76313 A5 2.08653 -0.00021 0.00000 -0.00339 -0.00334 2.08319 A6 1.81199 -0.00001 0.00000 0.00335 0.00342 1.81540 A7 1.76132 0.00062 0.00000 0.00157 0.00181 1.76313 A8 1.61400 -0.00057 0.00000 -0.00431 -0.00464 1.60936 A9 1.81199 -0.00001 0.00000 0.00344 0.00342 1.81540 A10 1.99709 0.00008 0.00000 0.00000 0.00001 1.99711 A11 2.08653 -0.00021 0.00000 -0.00350 -0.00334 2.08319 A12 2.06819 0.00012 0.00000 0.00313 0.00299 2.07118 A13 2.05208 -0.00061 0.00000 0.00210 0.00245 2.05452 A14 2.10858 0.00126 0.00000 0.00196 0.00123 2.10981 A15 2.05208 -0.00061 0.00000 0.00216 0.00245 2.05452 A16 2.05208 -0.00061 0.00000 0.00216 0.00245 2.05452 A17 2.10858 0.00126 0.00000 0.00196 0.00123 2.10981 A18 2.05208 -0.00061 0.00000 0.00210 0.00245 2.05452 A19 2.06819 0.00012 0.00000 0.00303 0.00299 2.07118 A20 2.08653 -0.00021 0.00000 -0.00339 -0.00334 2.08319 A21 1.99709 0.00008 0.00000 0.00001 0.00001 1.99711 A22 2.06819 0.00012 0.00000 0.00313 0.00299 2.07118 A23 2.08653 -0.00021 0.00000 -0.00350 -0.00334 2.08319 A24 1.99709 0.00008 0.00000 0.00000 0.00001 1.99711 A25 1.81199 -0.00001 0.00000 0.00335 0.00342 1.81540 A26 1.61400 -0.00057 0.00000 -0.00417 -0.00464 1.60936 A27 1.76132 0.00062 0.00000 0.00146 0.00181 1.76313 A28 1.81199 -0.00001 0.00000 0.00344 0.00342 1.81540 A29 1.61400 -0.00057 0.00000 -0.00431 -0.00464 1.60936 A30 1.76132 0.00062 0.00000 0.00157 0.00181 1.76313 D1 2.01513 0.00003 0.00000 0.00037 -0.00082 2.01430 D2 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D3 -2.09722 0.00006 0.00000 -0.00145 -0.00235 -2.09958 D4 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 D5 -2.01513 -0.00003 0.00000 0.00192 0.00082 -2.01430 D6 2.17084 0.00002 0.00000 -0.00069 -0.00153 2.16930 D7 -2.17084 -0.00002 0.00000 0.00290 0.00153 -2.16930 D8 2.09722 -0.00006 0.00000 0.00369 0.00235 2.09958 D9 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D10 -2.91231 -0.00005 0.00000 0.02320 0.02311 -2.88920 D11 0.63316 0.00002 0.00000 0.00571 0.00538 0.63853 D12 -0.32809 -0.00005 0.00000 0.02257 0.02249 -0.30559 D13 -3.06580 0.00002 0.00000 0.00507 0.00476 -3.06104 D14 1.61487 0.00060 0.00000 0.02510 0.02553 1.64040 D15 -1.12285 0.00068 0.00000 0.00761 0.00780 -1.11505 D16 -1.61487 -0.00060 0.00000 -0.02614 -0.02553 -1.64040 D17 1.12285 -0.00068 0.00000 -0.00865 -0.00780 1.11505 D18 0.32809 0.00005 0.00000 -0.02345 -0.02249 0.30559 D19 3.06580 -0.00002 0.00000 -0.00597 -0.00476 3.06104 D20 2.91231 0.00005 0.00000 -0.02416 -0.02311 2.88920 D21 -0.63316 -0.00002 0.00000 -0.00667 -0.00538 -0.63853 D22 -0.63316 -0.00002 0.00000 -0.00667 -0.00538 -0.63853 D23 3.06580 -0.00002 0.00000 -0.00597 -0.00476 3.06104 D24 2.91231 0.00005 0.00000 -0.02416 -0.02311 2.88920 D25 0.32809 0.00005 0.00000 -0.02345 -0.02249 0.30559 D26 0.63316 0.00002 0.00000 0.00571 0.00538 0.63853 D27 -3.06580 0.00002 0.00000 0.00507 0.00476 -3.06104 D28 -2.91231 -0.00005 0.00000 0.02320 0.02311 -2.88920 D29 -0.32809 -0.00005 0.00000 0.02257 0.02249 -0.30559 D30 1.12285 -0.00068 0.00000 -0.00865 -0.00780 1.11505 D31 -1.61487 -0.00060 0.00000 -0.02614 -0.02553 -1.64040 D32 -1.12285 0.00068 0.00000 0.00761 0.00780 -1.11505 D33 1.61487 0.00060 0.00000 0.02510 0.02553 1.64040 D34 0.00000 0.00000 0.00000 0.00108 0.00000 0.00000 D35 2.09722 -0.00006 0.00000 0.00369 0.00235 2.09958 D36 -2.17084 -0.00002 0.00000 0.00290 0.00153 -2.16930 D37 -2.09722 0.00006 0.00000 -0.00145 -0.00235 -2.09958 D38 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D39 2.01513 0.00003 0.00000 0.00037 -0.00082 2.01430 D40 2.17084 0.00002 0.00000 -0.00069 -0.00153 2.16930 D41 -2.01513 -0.00003 0.00000 0.00192 0.00082 -2.01430 D42 0.00000 0.00000 0.00000 0.00113 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003140 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.054938 0.001800 NO RMS Displacement 0.011217 0.001200 NO Predicted change in Energy=-1.057744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148640 -0.251352 0.029527 2 1 0 -0.045471 0.075532 1.034630 3 1 0 1.145104 -0.051142 -0.318040 4 6 0 -0.900670 1.383068 -0.791594 5 1 0 -0.108554 1.901573 -1.299070 6 1 0 -1.136013 1.774175 0.181244 7 6 0 -0.527273 -1.358557 -0.450380 8 1 0 -0.160622 -1.816690 -1.353933 9 6 0 -1.909944 0.795110 -1.532367 10 1 0 -1.728105 0.624843 -2.580541 11 6 0 -2.893082 0.039890 -0.919052 12 1 0 -3.252595 0.347288 0.045842 13 1 0 -3.621912 -0.466946 -1.523826 14 6 0 -1.843772 -1.594530 -0.097932 15 1 0 -2.162053 -1.351356 0.899228 16 1 0 -2.368254 -2.419661 -0.542796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074600 0.000000 3 H 1.074163 1.806441 0.000000 4 C 2.108701 2.403354 2.542912 0.000000 5 H 2.542912 2.963876 2.519360 1.074163 0.000000 6 H 2.403354 2.191561 2.963876 1.074600 1.806441 7 C 1.383139 2.119906 2.126898 2.787896 3.394709 8 H 2.111844 3.049425 2.427994 3.332018 3.719032 9 C 2.787896 3.253233 3.394709 1.383139 2.126898 10 H 3.332018 4.025229 3.719032 2.111844 2.427994 11 C 3.199484 3.453555 4.083681 2.406259 3.371035 12 H 3.453555 3.367076 4.430679 2.702904 3.756273 13 H 4.083681 4.430679 4.934699 3.371035 4.243122 14 C 2.406259 2.702904 3.371035 3.199484 4.083681 15 H 2.702904 2.556220 3.756273 3.453555 4.430679 16 H 3.371035 3.756273 4.243122 4.083681 4.934699 6 7 8 9 10 6 H 0.000000 7 C 3.253233 0.000000 8 H 4.025229 1.077370 0.000000 9 C 2.119906 2.778625 3.148565 0.000000 10 H 3.049425 3.148565 3.150024 1.077370 0.000000 11 C 2.702904 2.787896 3.332018 1.383139 2.111844 12 H 2.556220 3.253233 4.025229 2.119906 3.049425 13 H 3.756273 3.394709 3.719032 2.126898 2.427994 14 C 3.453555 1.383139 2.111844 2.787896 3.332018 15 H 3.367076 2.119906 3.049425 3.253233 4.025229 16 H 4.430679 2.126898 2.427994 3.394709 3.719032 11 12 13 14 15 11 C 0.000000 12 H 1.074600 0.000000 13 H 1.074163 1.806441 0.000000 14 C 2.108701 2.403354 2.542912 0.000000 15 H 2.403354 2.191561 2.963876 1.074600 0.000000 16 H 2.542912 2.963876 2.519360 1.074163 1.806441 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 -1.203129 1.054351 0.178939 2 1 0 -1.278110 1.095781 1.250119 3 1 0 -2.121561 1.259680 -0.338893 4 6 0 -1.203129 -1.054351 0.178939 5 1 0 -2.121561 -1.259680 -0.338893 6 1 0 -1.278110 -1.095781 1.250119 7 6 0 0.000000 1.389313 -0.415496 8 1 0 0.000000 1.575012 -1.476742 9 6 0 0.000000 -1.389313 -0.415496 10 1 0 0.000000 -1.575012 -1.476742 11 6 0 1.203129 -1.054351 0.178939 12 1 0 1.278110 -1.095781 1.250119 13 1 0 2.121561 -1.259680 -0.338893 14 6 0 1.203129 1.054351 0.178939 15 1 0 1.278110 1.095781 1.250119 16 1 0 2.121561 1.259680 -0.338893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511374 3.8068622 2.4050454 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 229.4623896866 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) = -231.602591267 A.U. after 9 cycles Convg = 0.5511D-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 0.002480142 -0.001863002 0.000155575 2 1 -0.000519847 0.000373012 -0.000312309 3 1 0.000283961 -0.000110970 0.000275769 4 6 -0.000245472 0.002382451 -0.001977310 5 1 -0.000049136 0.000407865 0.000015110 6 1 0.000146361 -0.000664683 0.000209022 7 6 -0.000665279 0.000918046 0.000725028 8 1 -0.000628144 0.000895530 0.000381815 9 6 0.000091375 -0.000260528 0.001317136 10 1 0.000225758 -0.000434520 0.001050022 11 6 -0.001937761 0.001241600 -0.002085569 12 1 0.000541765 -0.000398123 0.000234317 13 1 -0.000360115 0.000198219 -0.000004784 14 6 0.000787854 -0.003003853 0.000047316 15 1 -0.000124443 0.000639572 -0.000287014 16 1 -0.000027019 -0.000320616 0.000255875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003853 RMS 0.000995770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002110859 RMS 0.000531141 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 0.01379 0.01477 0.01993 0.03245 Eigenvalues --- 0.03985 0.04165 0.05303 0.05319 0.06127 Eigenvalues --- 0.06195 0.06446 0.06683 0.06766 0.07143 Eigenvalues --- 0.07874 0.08212 0.08221 0.08292 0.08660 Eigenvalues --- 0.09916 0.10009 0.14852 0.14882 0.15732 Eigenvalues --- 0.16091 0.19271 0.30984 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34442 Eigenvalues --- 0.34498 0.34598 0.38546 0.39599 0.40568 Eigenvalues --- 0.42169 0.497281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00303 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 -0.00303 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00120 0.01340 -0.00914 -0.00995 A5 A6 A7 A8 A9 1 0.01081 -0.00882 0.00995 -0.01340 0.00882 A10 A11 A12 A13 A14 1 -0.00120 -0.01081 0.00914 -0.00467 0.00000 A15 A16 A17 A18 A19 1 0.00467 0.00467 0.00000 -0.00467 -0.00914 A20 A21 A22 A23 A24 1 0.01081 0.00120 0.00914 -0.01081 -0.00120 A25 A26 A27 A28 A29 1 -0.00882 0.01340 -0.00995 0.00882 -0.01340 A30 D1 D2 D3 D4 1 0.00995 0.21483 0.21785 0.21077 0.21181 D5 D6 D7 D8 D9 1 0.21483 0.20775 0.20775 0.21077 0.20369 D10 D11 D12 D13 D14 1 -0.08897 -0.08997 -0.08309 -0.08409 -0.09642 D15 D16 D17 D18 D19 1 -0.09741 -0.09642 -0.09741 -0.08309 -0.08409 D20 D21 D22 D23 D24 1 -0.08897 -0.08997 -0.08997 -0.08409 -0.08897 D25 D26 D27 D28 D29 1 -0.08309 -0.08997 -0.08409 -0.08897 -0.08309 D30 D31 D32 D33 D34 1 -0.09741 -0.09642 -0.09741 -0.09642 0.20369 D35 D36 D37 D38 D39 1 0.21077 0.20775 0.21077 0.21785 0.21483 D40 D41 D42 1 0.20775 0.21483 0.21181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00585 2 R2 -0.00409 0.00000 0.00000 0.01379 3 R3 0.58298 0.00000 0.00056 0.01477 4 R4 -0.05307 -0.00303 0.00000 0.01993 5 R5 -0.00409 0.00000 -0.00068 0.03245 6 R6 -0.00301 0.00000 0.00000 0.03985 7 R7 -0.05307 0.00303 0.00000 0.04165 8 R8 0.00000 0.00000 0.00000 0.05303 9 R9 0.05307 0.00303 0.00000 0.05319 10 R10 0.00000 0.00000 0.00055 0.06127 11 R11 0.05307 -0.00303 0.00000 0.06195 12 R12 0.00301 0.00000 0.00000 0.06446 13 R13 0.00409 0.00000 0.00000 0.06683 14 R14 0.00301 0.00000 0.00000 0.06766 15 R15 0.00409 0.00000 0.00030 0.07143 16 R16 -0.58298 0.00000 0.00000 0.07874 17 A1 0.02207 0.00120 -0.00037 0.08212 18 A2 -0.00063 0.01340 0.00000 0.08221 19 A3 0.01646 -0.00914 0.00000 0.08292 20 A4 -0.04318 -0.00995 0.00000 0.08660 21 A5 0.04565 0.01081 0.00000 0.09916 22 A6 -0.10988 -0.00882 -0.00013 0.10009 23 A7 -0.04318 0.00995 0.00000 0.14852 24 A8 -0.00063 -0.01340 0.00000 0.14882 25 A9 -0.10988 0.00882 0.00098 0.15732 26 A10 0.02207 -0.00120 0.00000 0.16091 27 A11 0.04565 -0.01081 0.00000 0.19271 28 A12 0.01646 0.00914 0.00219 0.30984 29 A13 0.00671 -0.00467 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00671 0.00467 0.00000 0.34436 32 A16 0.00671 0.00467 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00671 -0.00467 0.00000 0.34442 35 A19 -0.01646 -0.00914 -0.00030 0.34442 36 A20 -0.04565 0.01081 0.00006 0.34498 37 A21 -0.02207 0.00120 0.00000 0.34598 38 A22 -0.01646 0.00914 0.00000 0.38546 39 A23 -0.04565 -0.01081 -0.00334 0.39599 40 A24 -0.02207 -0.00120 0.00000 0.40568 41 A25 0.10988 -0.00882 0.00000 0.42169 42 A26 0.00063 0.01340 -0.00254 0.49728 43 A27 0.04318 -0.00995 0.000001000.00000 44 A28 0.10988 0.00882 0.000001000.00000 45 A29 0.00063 -0.01340 0.000001000.00000 46 A30 0.04318 0.00995 0.000001000.00000 47 D1 0.01669 0.21483 0.000001000.00000 48 D2 0.00000 0.21785 0.000001000.00000 49 D3 0.00388 0.21077 0.000001000.00000 50 D4 0.00000 0.21181 0.000001000.00000 51 D5 -0.01669 0.21483 0.000001000.00000 52 D6 -0.01281 0.20775 0.000001000.00000 53 D7 0.01281 0.20775 0.000001000.00000 54 D8 -0.00388 0.21077 0.000001000.00000 55 D9 0.00000 0.20369 0.000001000.00000 56 D10 -0.00656 -0.08897 0.000001000.00000 57 D11 -0.00512 -0.08997 0.000001000.00000 58 D12 0.16325 -0.08309 0.000001000.00000 59 D13 0.16468 -0.08409 0.000001000.00000 60 D14 0.05452 -0.09642 0.000001000.00000 61 D15 0.05595 -0.09741 0.000001000.00000 62 D16 -0.05452 -0.09642 0.000001000.00000 63 D17 -0.05595 -0.09741 0.000001000.00000 64 D18 -0.16325 -0.08309 0.000001000.00000 65 D19 -0.16468 -0.08409 0.000001000.00000 66 D20 0.00656 -0.08897 0.000001000.00000 67 D21 0.00512 -0.08997 0.000001000.00000 68 D22 -0.00512 -0.08997 0.000001000.00000 69 D23 0.16468 -0.08409 0.000001000.00000 70 D24 -0.00656 -0.08897 0.000001000.00000 71 D25 0.16325 -0.08309 0.000001000.00000 72 D26 0.00512 -0.08997 0.000001000.00000 73 D27 -0.16468 -0.08409 0.000001000.00000 74 D28 0.00656 -0.08897 0.000001000.00000 75 D29 -0.16325 -0.08309 0.000001000.00000 76 D30 0.05595 -0.09741 0.000001000.00000 77 D31 0.05452 -0.09642 0.000001000.00000 78 D32 -0.05595 -0.09741 0.000001000.00000 79 D33 -0.05452 -0.09642 0.000001000.00000 80 D34 0.00000 0.20369 0.000001000.00000 81 D35 0.00388 0.21077 0.000001000.00000 82 D36 -0.01281 0.20775 0.000001000.00000 83 D37 -0.00388 0.21077 0.000001000.00000 84 D38 0.00000 0.21785 0.000001000.00000 85 D39 -0.01669 0.21483 0.000001000.00000 86 D40 0.01281 0.20775 0.000001000.00000 87 D41 0.01669 0.21483 0.000001000.00000 88 D42 0.00000 0.21181 0.000001000.00000 RFO step: Lambda0=5.848789861D-03 Lambda=-1.06773479D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358820 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00001333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00008 0.00000 -0.00039 -0.00039 2.03031 R2 2.02987 0.00015 0.00000 0.00032 0.00032 2.03019 R3 3.98487 0.00159 0.00000 0.00942 0.00946 3.99433 R4 2.61375 0.00024 0.00000 0.00049 0.00045 2.61420 R5 2.02987 0.00015 0.00000 0.00032 0.00032 2.03019 R6 2.03070 -0.00008 0.00000 -0.00039 -0.00039 2.03031 R7 2.61375 0.00024 0.00000 0.00049 0.00045 2.61420 R8 2.03593 -0.00091 0.00000 -0.00148 -0.00148 2.03446 R9 2.61375 0.00024 0.00000 0.00049 0.00045 2.61420 R10 2.03593 -0.00091 0.00000 -0.00148 -0.00148 2.03446 R11 2.61375 0.00024 0.00000 0.00049 0.00045 2.61420 R12 2.03070 -0.00008 0.00000 -0.00039 -0.00039 2.03031 R13 2.02987 0.00015 0.00000 0.00032 0.00032 2.03019 R14 2.03070 -0.00008 0.00000 -0.00039 -0.00039 2.03031 R15 2.02987 0.00015 0.00000 0.00032 0.00032 2.03019 R16 3.98487 0.00159 0.00000 0.00942 0.00946 3.99433 A1 1.99711 0.00000 0.00000 0.00106 0.00106 1.99816 A2 1.60936 -0.00030 0.00000 -0.00420 -0.00412 1.60524 A3 2.07118 0.00002 0.00000 0.00097 0.00095 2.07213 A4 1.76313 0.00044 0.00000 -0.00036 -0.00043 1.76271 A5 2.08319 0.00017 0.00000 0.00271 0.00269 2.08588 A6 1.81540 -0.00049 0.00000 -0.00438 -0.00437 1.81103 A7 1.76313 0.00044 0.00000 -0.00038 -0.00043 1.76271 A8 1.60936 -0.00030 0.00000 -0.00418 -0.00412 1.60524 A9 1.81540 -0.00049 0.00000 -0.00440 -0.00437 1.81103 A10 1.99711 0.00000 0.00000 0.00107 0.00106 1.99816 A11 2.08319 0.00017 0.00000 0.00273 0.00269 2.08588 A12 2.07118 0.00002 0.00000 0.00095 0.00095 2.07213 A13 2.05452 -0.00102 0.00000 -0.00170 -0.00182 2.05270 A14 2.10981 0.00211 0.00000 0.00853 0.00863 2.11844 A15 2.05452 -0.00102 0.00000 -0.00171 -0.00182 2.05270 A16 2.05452 -0.00102 0.00000 -0.00171 -0.00182 2.05270 A17 2.10981 0.00211 0.00000 0.00853 0.00863 2.11844 A18 2.05452 -0.00102 0.00000 -0.00170 -0.00182 2.05270 A19 2.07118 0.00002 0.00000 0.00097 0.00095 2.07213 A20 2.08319 0.00017 0.00000 0.00271 0.00269 2.08588 A21 1.99711 0.00000 0.00000 0.00106 0.00106 1.99816 A22 2.07118 0.00002 0.00000 0.00095 0.00095 2.07213 A23 2.08319 0.00017 0.00000 0.00273 0.00269 2.08588 A24 1.99711 0.00000 0.00000 0.00107 0.00106 1.99816 A25 1.81540 -0.00049 0.00000 -0.00438 -0.00437 1.81103 A26 1.60936 -0.00030 0.00000 -0.00420 -0.00412 1.60524 A27 1.76313 0.00044 0.00000 -0.00036 -0.00043 1.76271 A28 1.81540 -0.00049 0.00000 -0.00440 -0.00437 1.81103 A29 1.60936 -0.00030 0.00000 -0.00418 -0.00412 1.60524 A30 1.76313 0.00044 0.00000 -0.00038 -0.00043 1.76271 D1 2.01430 -0.00001 0.00000 -0.00015 0.00007 2.01437 D2 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D3 -2.09958 0.00017 0.00000 0.00093 0.00109 -2.09849 D4 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D5 -2.01430 0.00001 0.00000 -0.00028 -0.00007 -2.01437 D6 2.16930 0.00018 0.00000 0.00086 0.00102 2.17033 D7 -2.16930 -0.00018 0.00000 -0.00128 -0.00102 -2.17033 D8 2.09958 -0.00017 0.00000 -0.00135 -0.00109 2.09849 D9 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D10 -2.88920 -0.00050 0.00000 0.00273 0.00275 -2.88645 D11 0.63853 -0.00047 0.00000 -0.01151 -0.01145 0.62708 D12 -0.30559 -0.00013 0.00000 0.01224 0.01226 -0.29333 D13 -3.06104 -0.00011 0.00000 -0.00200 -0.00194 -3.06298 D14 1.64040 0.00015 0.00000 0.01004 0.00996 1.65036 D15 -1.11505 0.00018 0.00000 -0.00419 -0.00424 -1.11929 D16 -1.64040 -0.00015 0.00000 -0.00985 -0.00996 -1.65036 D17 1.11505 -0.00018 0.00000 0.00439 0.00424 1.11929 D18 0.30559 0.00013 0.00000 -0.01207 -0.01226 0.29333 D19 3.06104 0.00011 0.00000 0.00217 0.00194 3.06298 D20 2.88920 0.00050 0.00000 -0.00255 -0.00275 2.88645 D21 -0.63853 0.00047 0.00000 0.01169 0.01145 -0.62708 D22 -0.63853 0.00047 0.00000 0.01169 0.01145 -0.62708 D23 3.06104 0.00011 0.00000 0.00217 0.00194 3.06298 D24 2.88920 0.00050 0.00000 -0.00255 -0.00275 2.88645 D25 0.30559 0.00013 0.00000 -0.01207 -0.01226 0.29333 D26 0.63853 -0.00047 0.00000 -0.01151 -0.01145 0.62708 D27 -3.06104 -0.00011 0.00000 -0.00200 -0.00194 -3.06298 D28 -2.88920 -0.00050 0.00000 0.00273 0.00275 -2.88645 D29 -0.30559 -0.00013 0.00000 0.01224 0.01226 -0.29333 D30 1.11505 -0.00018 0.00000 0.00439 0.00424 1.11929 D31 -1.64040 -0.00015 0.00000 -0.00985 -0.00996 -1.65036 D32 -1.11505 0.00018 0.00000 -0.00419 -0.00424 -1.11929 D33 1.64040 0.00015 0.00000 0.01004 0.00996 1.65036 D34 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 D35 2.09958 -0.00017 0.00000 -0.00135 -0.00109 2.09849 D36 -2.16930 -0.00018 0.00000 -0.00128 -0.00102 -2.17033 D37 -2.09958 0.00017 0.00000 0.00093 0.00109 -2.09849 D38 0.00000 0.00000 0.00000 -0.00022 0.00000 0.00000 D39 2.01430 -0.00001 0.00000 -0.00015 0.00007 2.01437 D40 2.16930 0.00018 0.00000 0.00086 0.00102 2.17033 D41 -2.01430 0.00001 0.00000 -0.00028 -0.00007 -2.01437 D42 0.00000 0.00000 0.00000 -0.00021 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.009837 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-5.352540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152621 -0.251695 0.030188 2 1 0 -0.042185 0.079563 1.033501 3 1 0 1.148761 -0.052044 -0.319147 4 6 0 -0.899182 1.386607 -0.792883 5 1 0 -0.106975 1.903907 -1.301803 6 1 0 -1.130807 1.775216 0.181618 7 6 0 -0.529450 -1.355384 -0.449790 8 1 0 -0.159996 -1.818094 -1.348927 9 6 0 -1.908824 0.793147 -1.529197 10 1 0 -1.730813 0.628631 -2.578144 11 6 0 -2.896793 0.039923 -0.920674 12 1 0 -3.255522 0.342846 0.045696 13 1 0 -3.624417 -0.467365 -1.526820 14 6 0 -1.844991 -1.598378 -0.097603 15 1 0 -2.166900 -1.352807 0.897579 16 1 0 -2.368681 -2.423316 -0.544165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074392 0.000000 3 H 1.074333 1.807023 0.000000 4 C 2.113709 2.403848 2.547196 0.000000 5 H 2.547196 2.964131 2.523535 1.074333 0.000000 6 H 2.403848 2.187702 2.964131 1.074392 1.807023 7 C 1.383376 2.120532 2.128886 2.787998 3.395202 8 H 2.110283 3.048106 2.427391 3.335520 3.722678 9 C 2.787998 3.249764 3.395202 1.383376 2.128886 10 H 3.335520 4.024540 3.722678 2.110283 2.427391 11 C 3.207508 3.459647 4.091064 2.412538 3.376801 12 H 3.459647 3.372034 4.436976 2.710165 3.763777 13 H 4.091064 4.436976 4.941072 3.376801 4.248054 14 C 2.412538 2.710165 3.376801 3.207508 4.091064 15 H 2.710165 2.566042 3.763777 3.459647 4.436976 16 H 3.376801 3.763777 4.248054 4.091064 4.941072 6 7 8 9 10 6 H 0.000000 7 C 3.249764 0.000000 8 H 4.024540 1.076589 0.000000 9 C 2.120532 2.772000 3.147933 0.000000 10 H 3.048106 3.147933 3.156724 1.076589 0.000000 11 C 2.710165 2.787998 3.335520 1.383376 2.110283 12 H 2.566042 3.249764 4.024540 2.120532 3.048106 13 H 3.763777 3.395202 3.722678 2.128886 2.427391 14 C 3.459647 1.383376 2.110283 2.787998 3.335520 15 H 3.372034 2.120532 3.048106 3.249764 4.024540 16 H 4.436976 2.128886 2.427391 3.395202 3.722678 11 12 13 14 15 11 C 0.000000 12 H 1.074392 0.000000 13 H 1.074333 1.807023 0.000000 14 C 2.113709 2.403848 2.547196 0.000000 15 H 2.403848 2.187702 2.964131 1.074392 0.000000 16 H 2.547196 2.964131 2.523535 1.074333 1.807023 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 -1.206269 1.056855 0.178235 2 1 0 -1.283021 1.093851 1.249243 3 1 0 -2.124027 1.261768 -0.341305 4 6 0 -1.206269 -1.056855 0.178235 5 1 0 -2.124027 -1.261768 -0.341305 6 1 0 -1.283021 -1.093851 1.249243 7 6 0 0.000000 1.386000 -0.413634 8 1 0 0.000000 1.578362 -1.472898 9 6 0 0.000000 -1.386000 -0.413634 10 1 0 0.000000 -1.578362 -1.472898 11 6 0 1.206269 -1.056855 0.178235 12 1 0 1.283021 -1.093851 1.249243 13 1 0 2.124027 -1.261768 -0.341305 14 6 0 1.206269 1.056855 0.178235 15 1 0 1.283021 1.093851 1.249243 16 1 0 2.124027 1.261768 -0.341305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355379 3.8073076 2.3991701 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 229.3107361288 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) = -231.602649691 A.U. after 8 cycles Convg = 0.5369D-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 0.000810441 -0.001989103 -0.000001572 2 1 -0.000386345 0.000273348 -0.000139317 3 1 0.000045669 -0.000446257 0.000252626 4 6 -0.001124657 0.001025031 -0.001515851 5 1 -0.000419082 0.000277646 -0.000111058 6 1 0.000069830 -0.000437197 0.000217656 7 6 0.000346251 -0.000674137 0.001691614 8 1 -0.000607295 0.000940496 -0.000417965 9 6 -0.001000797 0.001424044 0.000637503 10 1 0.000580912 -0.000910269 0.000511846 11 6 -0.000397083 0.001515522 -0.001469307 12 1 0.000359129 -0.000242166 0.000236163 13 1 -0.000091346 0.000498588 -0.000090092 14 6 0.001538014 -0.001498611 0.000044972 15 1 -0.000097046 0.000468378 -0.000120810 16 1 0.000373406 -0.000225315 0.000273592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989103 RMS 0.000793398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002032813 RMS 0.000423716 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.00586 0.00597 0.01386 0.01981 0.03014 Eigenvalues --- 0.03995 0.04124 0.05291 0.05328 0.06210 Eigenvalues --- 0.06221 0.06432 0.06654 0.06757 0.07120 Eigenvalues --- 0.07869 0.08120 0.08206 0.08286 0.08664 Eigenvalues --- 0.09881 0.10074 0.14943 0.14968 0.16020 Eigenvalues --- 0.17278 0.19283 0.30168 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34455 Eigenvalues --- 0.34505 0.34598 0.38531 0.39016 0.40584 Eigenvalues --- 0.42188 0.488261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 -0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01346 -0.00929 -0.01003 A5 A6 A7 A8 A9 1 0.01089 -0.00878 0.01003 -0.01346 0.00878 A10 A11 A12 A13 A14 1 -0.00119 -0.01089 0.00929 -0.00446 0.00000 A15 A16 A17 A18 A19 1 0.00446 0.00446 0.00000 -0.00446 -0.00929 A20 A21 A22 A23 A24 1 0.01089 0.00119 0.00929 -0.01089 -0.00119 A25 A26 A27 A28 A29 1 -0.00878 0.01346 -0.01003 0.00878 -0.01346 A30 D1 D2 D3 D4 1 0.01003 0.21484 0.21788 0.21065 0.21181 D5 D6 D7 D8 D9 1 0.21484 0.20761 0.20761 0.21065 0.20342 D10 D11 D12 D13 D14 1 -0.08910 -0.09001 -0.08325 -0.08416 -0.09666 D15 D16 D17 D18 D19 1 -0.09757 -0.09666 -0.09757 -0.08325 -0.08416 D20 D21 D22 D23 D24 1 -0.08910 -0.09001 -0.09001 -0.08416 -0.08910 D25 D26 D27 D28 D29 1 -0.08325 -0.09001 -0.08416 -0.08910 -0.08325 D30 D31 D32 D33 D34 1 -0.09757 -0.09666 -0.09757 -0.09666 0.20342 D35 D36 D37 D38 D39 1 0.21065 0.20761 0.21065 0.21788 0.21484 D40 D41 D42 1 0.20761 0.21484 0.21181 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00586 2 R2 -0.00409 0.00000 0.00090 0.00597 3 R3 0.58313 0.00000 0.00000 0.01386 4 R4 -0.05306 -0.00302 0.00000 0.01981 5 R5 -0.00409 0.00000 -0.00058 0.03014 6 R6 -0.00301 0.00000 0.00000 0.03995 7 R7 -0.05306 0.00302 0.00000 0.04124 8 R8 0.00000 0.00000 0.00000 0.05291 9 R9 0.05306 0.00302 0.00000 0.05328 10 R10 0.00000 0.00000 0.00000 0.06210 11 R11 0.05306 -0.00302 0.00000 0.06221 12 R12 0.00301 0.00000 0.00000 0.06432 13 R13 0.00409 0.00000 0.00000 0.06654 14 R14 0.00301 0.00000 0.00000 0.06757 15 R15 0.00409 0.00000 0.00010 0.07120 16 R16 -0.58313 0.00000 0.00000 0.07869 17 A1 0.02166 0.00119 -0.00032 0.08120 18 A2 -0.00034 0.01346 0.00000 0.08206 19 A3 0.01578 -0.00929 0.00000 0.08286 20 A4 -0.04321 -0.01003 0.00000 0.08664 21 A5 0.04519 0.01089 0.00000 0.09881 22 A6 -0.10986 -0.00878 0.00029 0.10074 23 A7 -0.04321 0.01003 0.00000 0.14943 24 A8 -0.00034 -0.01346 0.00000 0.14968 25 A9 -0.10986 0.00878 0.00000 0.16020 26 A10 0.02166 -0.00119 -0.00165 0.17278 27 A11 0.04519 -0.01089 0.00000 0.19283 28 A12 0.01578 0.00929 0.00118 0.30168 29 A13 0.00675 -0.00446 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00675 0.00446 0.00000 0.34436 32 A16 0.00675 0.00446 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00675 -0.00446 0.00000 0.34442 35 A19 -0.01578 -0.00929 0.00013 0.34455 36 A20 -0.04519 0.01089 -0.00018 0.34505 37 A21 -0.02166 0.00119 0.00000 0.34598 38 A22 -0.01578 0.00929 0.00000 0.38531 39 A23 -0.04519 -0.01089 -0.00059 0.39016 40 A24 -0.02166 -0.00119 0.00000 0.40584 41 A25 0.10986 -0.00878 0.00000 0.42188 42 A26 0.00034 0.01346 -0.00315 0.48826 43 A27 0.04321 -0.01003 0.000001000.00000 44 A28 0.10986 0.00878 0.000001000.00000 45 A29 0.00034 -0.01346 0.000001000.00000 46 A30 0.04321 0.01003 0.000001000.00000 47 D1 0.01652 0.21484 0.000001000.00000 48 D2 0.00000 0.21788 0.000001000.00000 49 D3 0.00367 0.21065 0.000001000.00000 50 D4 0.00000 0.21181 0.000001000.00000 51 D5 -0.01652 0.21484 0.000001000.00000 52 D6 -0.01285 0.20761 0.000001000.00000 53 D7 0.01285 0.20761 0.000001000.00000 54 D8 -0.00367 0.21065 0.000001000.00000 55 D9 0.00000 0.20342 0.000001000.00000 56 D10 -0.00675 -0.08910 0.000001000.00000 57 D11 -0.00537 -0.09001 0.000001000.00000 58 D12 0.16342 -0.08325 0.000001000.00000 59 D13 0.16479 -0.08416 0.000001000.00000 60 D14 0.05412 -0.09666 0.000001000.00000 61 D15 0.05550 -0.09757 0.000001000.00000 62 D16 -0.05412 -0.09666 0.000001000.00000 63 D17 -0.05550 -0.09757 0.000001000.00000 64 D18 -0.16342 -0.08325 0.000001000.00000 65 D19 -0.16479 -0.08416 0.000001000.00000 66 D20 0.00675 -0.08910 0.000001000.00000 67 D21 0.00537 -0.09001 0.000001000.00000 68 D22 -0.00537 -0.09001 0.000001000.00000 69 D23 0.16479 -0.08416 0.000001000.00000 70 D24 -0.00675 -0.08910 0.000001000.00000 71 D25 0.16342 -0.08325 0.000001000.00000 72 D26 0.00537 -0.09001 0.000001000.00000 73 D27 -0.16479 -0.08416 0.000001000.00000 74 D28 0.00675 -0.08910 0.000001000.00000 75 D29 -0.16342 -0.08325 0.000001000.00000 76 D30 0.05550 -0.09757 0.000001000.00000 77 D31 0.05412 -0.09666 0.000001000.00000 78 D32 -0.05550 -0.09757 0.000001000.00000 79 D33 -0.05412 -0.09666 0.000001000.00000 80 D34 0.00000 0.20342 0.000001000.00000 81 D35 0.00367 0.21065 0.000001000.00000 82 D36 -0.01285 0.20761 0.000001000.00000 83 D37 -0.00367 0.21065 0.000001000.00000 84 D38 0.00000 0.21788 0.000001000.00000 85 D39 -0.01652 0.21484 0.000001000.00000 86 D40 0.01285 0.20761 0.000001000.00000 87 D41 0.01652 0.21484 0.000001000.00000 88 D42 0.00000 0.21181 0.000001000.00000 RFO step: Lambda0=5.861037108D-03 Lambda=-1.86893887D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.03843527 RMS(Int)= 0.00059379 Iteration 2 RMS(Cart)= 0.00077155 RMS(Int)= 0.00017677 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03031 0.00002 0.00000 -0.00010 -0.00010 2.03020 R2 2.03019 -0.00012 0.00000 -0.00051 -0.00051 2.02968 R3 3.99433 0.00203 0.00000 0.01964 0.03206 4.02639 R4 2.61420 -0.00097 0.00000 -0.00131 -0.01447 2.59973 R5 2.03019 -0.00012 0.00000 -0.00051 -0.00051 2.02968 R6 2.03031 0.00002 0.00000 -0.00010 -0.00010 2.03020 R7 2.61420 -0.00097 0.00000 -0.00310 -0.01447 2.59973 R8 2.03446 -0.00026 0.00000 0.00057 -0.00006 2.03440 R9 2.61420 -0.00097 0.00000 -0.00310 -0.01447 2.59973 R10 2.03446 -0.00026 0.00000 0.00057 -0.00006 2.03440 R11 2.61420 -0.00097 0.00000 -0.00131 -0.01447 2.59973 R12 2.03031 0.00002 0.00000 -0.00010 -0.00010 2.03020 R13 2.03019 -0.00012 0.00000 -0.00051 -0.00051 2.02968 R14 2.03031 0.00002 0.00000 -0.00010 -0.00010 2.03020 R15 2.03019 -0.00012 0.00000 -0.00051 -0.00051 2.02968 R16 3.99433 0.00203 0.00000 0.01964 0.03206 4.02639 A1 1.99816 0.00010 0.00000 0.00160 0.00155 1.99971 A2 1.60524 -0.00035 0.00000 -0.00811 0.01752 1.62276 A3 2.07213 0.00003 0.00000 0.00462 0.00677 2.07890 A4 1.76271 0.00033 0.00000 0.00151 -0.01784 1.74487 A5 2.08588 -0.00016 0.00000 -0.00303 -0.00558 2.08030 A6 1.81103 0.00008 0.00000 0.00062 -0.00348 1.80755 A7 1.76271 0.00033 0.00000 -0.00443 -0.01784 1.74487 A8 1.60524 -0.00035 0.00000 -0.00013 0.01752 1.62276 A9 1.81103 0.00008 0.00000 -0.00459 -0.00348 1.80755 A10 1.99816 0.00010 0.00000 0.00231 0.00155 1.99971 A11 2.08588 -0.00016 0.00000 0.00343 -0.00558 2.08030 A12 2.07213 0.00003 0.00000 -0.00088 0.00677 2.07890 A13 2.05270 -0.00016 0.00000 0.00371 -0.01816 2.03455 A14 2.11844 0.00021 0.00000 -0.00081 0.03725 2.15569 A15 2.05270 -0.00016 0.00000 0.00106 -0.01816 2.03455 A16 2.05270 -0.00016 0.00000 0.00106 -0.01816 2.03455 A17 2.11844 0.00021 0.00000 -0.00081 0.03725 2.15569 A18 2.05270 -0.00016 0.00000 0.00371 -0.01816 2.03455 A19 2.07213 0.00003 0.00000 0.00462 0.00677 2.07890 A20 2.08588 -0.00016 0.00000 -0.00303 -0.00558 2.08030 A21 1.99816 0.00010 0.00000 0.00160 0.00155 1.99971 A22 2.07213 0.00003 0.00000 -0.00088 0.00677 2.07890 A23 2.08588 -0.00016 0.00000 0.00343 -0.00558 2.08030 A24 1.99816 0.00010 0.00000 0.00231 0.00155 1.99971 A25 1.81103 0.00008 0.00000 0.00062 -0.00348 1.80755 A26 1.60524 -0.00035 0.00000 -0.00811 0.01752 1.62276 A27 1.76271 0.00033 0.00000 0.00151 -0.01784 1.74487 A28 1.81103 0.00008 0.00000 -0.00459 -0.00348 1.80755 A29 1.60524 -0.00035 0.00000 -0.00013 0.01752 1.62276 A30 1.76271 0.00033 0.00000 -0.00443 -0.01784 1.74487 D1 2.01437 0.00006 0.00000 -0.06280 0.00311 2.01749 D2 0.00000 0.00000 0.00000 -0.06456 0.00000 0.00000 D3 -2.09849 0.00006 0.00000 -0.06276 -0.01181 -2.11030 D4 0.00000 0.00000 0.00000 -0.06276 0.00000 0.00000 D5 -2.01437 -0.00006 0.00000 -0.06453 -0.00311 -2.01749 D6 2.17033 0.00000 0.00000 -0.06273 -0.01493 2.15540 D7 -2.17033 0.00000 0.00000 -0.06031 0.01493 -2.15540 D8 2.09849 -0.00006 0.00000 -0.06208 0.01181 2.11030 D9 0.00000 0.00000 0.00000 -0.06028 0.00000 0.00000 D10 -2.88645 -0.00045 0.00000 0.02876 0.03385 -2.85260 D11 0.62708 -0.00006 0.00000 0.01659 0.03552 0.66261 D12 -0.29333 -0.00049 0.00000 0.03560 0.03980 -0.25353 D13 -3.06298 -0.00010 0.00000 0.02343 0.04147 -3.02151 D14 1.65036 -0.00010 0.00000 0.03645 0.01264 1.66300 D15 -1.11929 0.00030 0.00000 0.02428 0.01431 -1.10498 D16 -1.65036 0.00010 0.00000 0.02083 -0.01264 -1.66300 D17 1.11929 -0.00030 0.00000 0.03354 -0.01431 1.10498 D18 0.29333 0.00049 0.00000 0.01374 -0.03980 0.25353 D19 3.06298 0.00010 0.00000 0.02645 -0.04147 3.02151 D20 2.88645 0.00045 0.00000 0.02405 -0.03385 2.85260 D21 -0.62708 0.00006 0.00000 0.03675 -0.03552 -0.66261 D22 -0.62708 0.00006 0.00000 0.03675 -0.03552 -0.66261 D23 3.06298 0.00010 0.00000 0.02645 -0.04147 3.02151 D24 2.88645 0.00045 0.00000 0.02405 -0.03385 2.85260 D25 0.29333 0.00049 0.00000 0.01374 -0.03980 0.25353 D26 0.62708 -0.00006 0.00000 0.01659 0.03552 0.66261 D27 -3.06298 -0.00010 0.00000 0.02343 0.04147 -3.02151 D28 -2.88645 -0.00045 0.00000 0.02876 0.03385 -2.85260 D29 -0.29333 -0.00049 0.00000 0.03560 0.03980 -0.25353 D30 1.11929 -0.00030 0.00000 0.03354 -0.01431 1.10498 D31 -1.65036 0.00010 0.00000 0.02083 -0.01264 -1.66300 D32 -1.11929 0.00030 0.00000 0.02428 0.01431 -1.10498 D33 1.65036 -0.00010 0.00000 0.03645 0.01264 1.66300 D34 0.00000 0.00000 0.00000 -0.06028 0.00000 0.00000 D35 2.09849 -0.00006 0.00000 -0.06208 0.01181 2.11030 D36 -2.17033 0.00000 0.00000 -0.06031 0.01493 -2.15540 D37 -2.09849 0.00006 0.00000 -0.06276 -0.01181 -2.11030 D38 0.00000 0.00000 0.00000 -0.06456 0.00000 0.00000 D39 2.01437 0.00006 0.00000 -0.06280 0.00311 2.01749 D40 2.17033 0.00000 0.00000 -0.06273 -0.01493 2.15540 D41 -2.01437 -0.00006 0.00000 -0.06453 -0.00311 -2.01749 D42 0.00000 0.00000 0.00000 -0.06276 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.114342 0.001800 NO RMS Displacement 0.036257 0.001200 NO Predicted change in Energy= 1.340542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168696 -0.263330 0.008271 2 1 0 0.011984 0.070934 1.017186 3 1 0 1.150948 -0.067610 -0.379654 4 6 0 -0.891549 1.388122 -0.821407 5 1 0 -0.094430 1.872208 -1.354205 6 1 0 -1.103798 1.808891 0.144049 7 6 0 -0.528108 -1.357334 -0.450222 8 1 0 -0.155619 -1.824907 -1.345543 9 6 0 -1.909483 0.794315 -1.531194 10 1 0 -1.735170 0.635422 -2.581595 11 6 0 -2.898525 0.035125 -0.949797 12 1 0 -3.293382 0.332789 0.003977 13 1 0 -3.595174 -0.487808 -1.578154 14 6 0 -1.838280 -1.616327 -0.120119 15 1 0 -2.177600 -1.405167 0.877114 16 1 0 -2.349795 -2.427626 -0.603603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074337 0.000000 3 H 1.074063 1.807649 0.000000 4 C 2.130675 2.435524 2.546781 0.000000 5 H 2.546781 2.979833 2.502721 1.074063 0.000000 6 H 2.435524 2.242283 2.979833 1.074337 1.807649 7 C 1.375717 2.117766 2.118395 2.794171 3.381597 8 H 2.092013 3.033940 2.393356 3.337644 3.697632 9 C 2.794171 3.272546 3.381597 1.375717 2.118395 10 H 3.337644 4.040101 3.697632 2.092013 2.393356 11 C 3.227199 3.513028 4.090703 2.423848 3.376591 12 H 3.513028 3.467075 4.478791 2.750234 3.801021 13 H 4.090703 4.478791 4.913109 3.376591 4.227888 14 C 2.423848 2.750234 3.376591 3.227199 4.090703 15 H 2.750234 2.644386 3.801021 3.513028 4.478791 16 H 3.376591 3.801021 4.227888 4.090703 4.913109 6 7 8 9 10 6 H 0.000000 7 C 3.272546 0.000000 8 H 4.040101 1.076556 0.000000 9 C 2.117766 2.776020 3.157662 0.000000 10 H 3.033940 3.157662 3.174276 1.076556 0.000000 11 C 2.750234 2.794171 3.337644 1.375717 2.092013 12 H 2.644386 3.272546 4.040101 2.117766 3.033940 13 H 3.801021 3.381597 3.697632 2.118395 2.393356 14 C 3.513028 1.375717 2.092013 2.794171 3.337644 15 H 3.467075 2.117766 3.033940 3.272546 4.040101 16 H 4.478791 2.118395 2.393356 3.381597 3.697632 11 12 13 14 15 11 C 0.000000 12 H 1.074337 0.000000 13 H 1.074063 1.807649 0.000000 14 C 2.130675 2.435524 2.546781 0.000000 15 H 2.435524 2.242283 2.979833 1.074337 0.000000 16 H 2.546781 2.979833 2.502721 1.074063 1.807649 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 -1.211924 1.065337 0.173340 2 1 0 -1.322193 1.121141 1.240545 3 1 0 -2.113944 1.251360 -0.379260 4 6 0 -1.211924 -1.065337 0.173340 5 1 0 -2.113944 -1.251360 -0.379260 6 1 0 -1.322193 -1.121141 1.240545 7 6 0 0.000000 1.388010 -0.392096 8 1 0 0.000000 1.587138 -1.450076 9 6 0 0.000000 -1.388010 -0.392096 10 1 0 0.000000 -1.587138 -1.450076 11 6 0 1.211924 -1.065337 0.173340 12 1 0 1.322193 -1.121141 1.240545 13 1 0 2.113944 -1.251360 -0.379260 14 6 0 1.211924 1.065337 0.173340 15 1 0 1.322193 1.121141 1.240545 16 1 0 2.113944 1.251360 -0.379260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238851 3.7906394 2.3756254 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 229.1145345383 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) = -231.601653677 A.U. after 10 cycles Convg = 0.2546D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001803503 0.003679279 0.004415227 2 1 -0.001588229 0.002334188 -0.000511815 3 1 0.000656971 -0.001085116 0.001242456 4 6 0.002037414 0.003314937 0.004598270 5 1 -0.000986912 0.001475418 -0.000043938 6 1 0.001197200 -0.002004434 0.001667877 7 6 0.004795550 -0.006331356 -0.008242466 8 1 -0.000723932 0.001259397 -0.001955330 9 6 0.000731016 -0.000000384 -0.011423101 10 1 0.001363812 -0.001992502 -0.000321599 11 6 -0.004223978 -0.000906161 0.004197717 12 1 0.001262176 -0.001960631 0.001672033 13 1 -0.000993666 0.001470865 -0.000044370 14 6 -0.004457889 -0.000541819 0.004014674 15 1 -0.001523254 0.002377991 -0.000507659 16 1 0.000650217 -0.001089669 0.001242023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011423101 RMS 0.003111098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005984710 RMS 0.001799038 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00583 0.00920 0.01389 0.01975 0.03100 Eigenvalues --- 0.04073 0.04105 0.05260 0.05375 0.05584 Eigenvalues --- 0.06193 0.06368 0.06658 0.06799 0.07155 Eigenvalues --- 0.07950 0.08216 0.08251 0.08463 0.08582 Eigenvalues --- 0.09811 0.09813 0.15016 0.15042 0.15934 Eigenvalues --- 0.16802 0.19456 0.29554 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34463 Eigenvalues --- 0.34505 0.34598 0.38517 0.38752 0.40731 Eigenvalues --- 0.42216 0.478271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00286 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00286 0.00000 0.00286 0.00000 R11 R12 R13 R14 R15 1 -0.00286 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00109 0.01340 -0.00914 -0.01026 A5 A6 A7 A8 A9 1 0.01085 -0.00851 0.01026 -0.01340 0.00851 A10 A11 A12 A13 A14 1 -0.00109 -0.01085 0.00914 -0.00428 0.00000 A15 A16 A17 A18 A19 1 0.00428 0.00428 0.00000 -0.00428 -0.00914 A20 A21 A22 A23 A24 1 0.01085 0.00109 0.00914 -0.01085 -0.00109 A25 A26 A27 A28 A29 1 -0.00851 0.01340 -0.01026 0.00851 -0.01340 A30 D1 D2 D3 D4 1 0.01026 0.21515 0.21775 0.21060 0.21255 D5 D6 D7 D8 D9 1 0.21515 0.20800 0.20800 0.21060 0.20346 D10 D11 D12 D13 D14 1 -0.08878 -0.08962 -0.08286 -0.08370 -0.09635 D15 D16 D17 D18 D19 1 -0.09718 -0.09635 -0.09718 -0.08286 -0.08370 D20 D21 D22 D23 D24 1 -0.08878 -0.08962 -0.08962 -0.08370 -0.08878 D25 D26 D27 D28 D29 1 -0.08286 -0.08962 -0.08370 -0.08878 -0.08286 D30 D31 D32 D33 D34 1 -0.09718 -0.09635 -0.09718 -0.09635 0.20346 D35 D36 D37 D38 D39 1 0.21060 0.20800 0.21060 0.21775 0.21515 D40 D41 D42 1 0.20800 0.21515 0.21255 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00111 0.00920 3 R3 0.58410 0.00000 0.00000 0.01389 4 R4 -0.05284 -0.00286 0.00000 0.01975 5 R5 -0.00409 0.00000 -0.00542 0.03100 6 R6 -0.00301 0.00000 0.00000 0.04073 7 R7 -0.05284 0.00286 0.00000 0.04105 8 R8 0.00000 0.00000 0.00000 0.05260 9 R9 0.05284 0.00286 0.00000 0.05375 10 R10 0.00000 0.00000 0.00164 0.05584 11 R11 0.05284 -0.00286 0.00000 0.06193 12 R12 0.00301 0.00000 0.00000 0.06368 13 R13 0.00409 0.00000 0.00000 0.06658 14 R14 0.00301 0.00000 0.00000 0.06799 15 R15 0.00409 0.00000 0.00146 0.07155 16 R16 -0.58410 0.00000 0.00000 0.07950 17 A1 0.02162 0.00109 0.00000 0.08216 18 A2 0.00216 0.01340 0.00000 0.08251 19 A3 0.01685 -0.00914 -0.00364 0.08463 20 A4 -0.04518 -0.01026 0.00000 0.08582 21 A5 0.04339 0.01085 0.00000 0.09811 22 A6 -0.11066 -0.00851 -0.00252 0.09813 23 A7 -0.04518 0.01026 0.00000 0.15016 24 A8 0.00216 -0.01340 0.00000 0.15042 25 A9 -0.11066 0.00851 0.00000 0.15934 26 A10 0.02162 -0.00109 -0.00904 0.16802 27 A11 0.04339 -0.01085 0.00000 0.19456 28 A12 0.01685 0.00914 -0.00141 0.29554 29 A13 0.00619 -0.00428 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00619 0.00428 0.00000 0.34436 32 A16 0.00619 0.00428 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00619 -0.00428 0.00000 0.34442 35 A19 -0.01685 -0.00914 0.00121 0.34463 36 A20 -0.04339 0.01085 -0.00026 0.34505 37 A21 -0.02162 0.00109 0.00000 0.34598 38 A22 -0.01685 0.00914 0.00000 0.38517 39 A23 -0.04339 -0.01085 -0.00192 0.38752 40 A24 -0.02162 -0.00109 0.00000 0.40731 41 A25 0.11066 -0.00851 0.00000 0.42216 42 A26 -0.00216 0.01340 0.01187 0.47827 43 A27 0.04518 -0.01026 0.000001000.00000 44 A28 0.11066 0.00851 0.000001000.00000 45 A29 -0.00216 -0.01340 0.000001000.00000 46 A30 0.04518 0.01026 0.000001000.00000 47 D1 0.01623 0.21515 0.000001000.00000 48 D2 0.00000 0.21775 0.000001000.00000 49 D3 0.00434 0.21060 0.000001000.00000 50 D4 0.00000 0.21255 0.000001000.00000 51 D5 -0.01623 0.21515 0.000001000.00000 52 D6 -0.01188 0.20800 0.000001000.00000 53 D7 0.01188 0.20800 0.000001000.00000 54 D8 -0.00434 0.21060 0.000001000.00000 55 D9 0.00000 0.20346 0.000001000.00000 56 D10 -0.00766 -0.08878 0.000001000.00000 57 D11 -0.00645 -0.08962 0.000001000.00000 58 D12 0.16309 -0.08286 0.000001000.00000 59 D13 0.16431 -0.08370 0.000001000.00000 60 D14 0.05190 -0.09635 0.000001000.00000 61 D15 0.05311 -0.09718 0.000001000.00000 62 D16 -0.05190 -0.09635 0.000001000.00000 63 D17 -0.05311 -0.09718 0.000001000.00000 64 D18 -0.16309 -0.08286 0.000001000.00000 65 D19 -0.16431 -0.08370 0.000001000.00000 66 D20 0.00766 -0.08878 0.000001000.00000 67 D21 0.00645 -0.08962 0.000001000.00000 68 D22 -0.00645 -0.08962 0.000001000.00000 69 D23 0.16431 -0.08370 0.000001000.00000 70 D24 -0.00766 -0.08878 0.000001000.00000 71 D25 0.16309 -0.08286 0.000001000.00000 72 D26 0.00645 -0.08962 0.000001000.00000 73 D27 -0.16431 -0.08370 0.000001000.00000 74 D28 0.00766 -0.08878 0.000001000.00000 75 D29 -0.16309 -0.08286 0.000001000.00000 76 D30 0.05311 -0.09718 0.000001000.00000 77 D31 0.05190 -0.09635 0.000001000.00000 78 D32 -0.05311 -0.09718 0.000001000.00000 79 D33 -0.05190 -0.09635 0.000001000.00000 80 D34 0.00000 0.20346 0.000001000.00000 81 D35 0.00434 0.21060 0.000001000.00000 82 D36 -0.01188 0.20800 0.000001000.00000 83 D37 -0.00434 0.21060 0.000001000.00000 84 D38 0.00000 0.21775 0.000001000.00000 85 D39 -0.01623 0.21515 0.000001000.00000 86 D40 0.01188 0.20800 0.000001000.00000 87 D41 0.01623 0.21515 0.000001000.00000 88 D42 0.00000 0.21255 0.000001000.00000 RFO step: Lambda0=5.827301954D-03 Lambda=-2.08226560D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959874 RMS(Int)= 0.00068982 Iteration 2 RMS(Cart)= 0.00075197 RMS(Int)= 0.00013586 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00013586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 0.00048 0.00000 -0.00003 -0.00003 2.03018 R2 2.02968 -0.00005 0.00000 -0.00082 -0.00082 2.02886 R3 4.02639 -0.00039 0.00000 0.01725 0.01982 4.04621 R4 2.59973 0.00598 0.00000 0.00956 0.00712 2.60685 R5 2.02968 -0.00005 0.00000 -0.00082 -0.00082 2.02886 R6 2.03020 0.00048 0.00000 -0.00003 -0.00003 2.03018 R7 2.59973 0.00598 0.00000 0.00924 0.00712 2.60685 R8 2.03440 0.00083 0.00000 0.00170 0.00168 2.03608 R9 2.59973 0.00598 0.00000 0.00924 0.00712 2.60685 R10 2.03440 0.00083 0.00000 0.00170 0.00168 2.03608 R11 2.59973 0.00598 0.00000 0.00956 0.00712 2.60685 R12 2.03020 0.00048 0.00000 -0.00003 -0.00003 2.03018 R13 2.02968 -0.00005 0.00000 -0.00082 -0.00082 2.02886 R14 2.03020 0.00048 0.00000 -0.00003 -0.00003 2.03018 R15 2.02968 -0.00005 0.00000 -0.00082 -0.00082 2.02886 R16 4.02639 -0.00039 0.00000 0.01725 0.01982 4.04621 A1 1.99971 0.00007 0.00000 0.00359 0.00362 2.00333 A2 1.62276 -0.00207 0.00000 -0.02726 -0.02241 1.60036 A3 2.07890 0.00051 0.00000 -0.00120 -0.00091 2.07799 A4 1.74487 0.00046 0.00000 0.01215 0.00877 1.75364 A5 2.08030 -0.00045 0.00000 0.00580 0.00530 2.08561 A6 1.80755 0.00128 0.00000 -0.00158 -0.00282 1.80474 A7 1.74487 0.00046 0.00000 0.01101 0.00877 1.75364 A8 1.62276 -0.00207 0.00000 -0.02577 -0.02241 1.60036 A9 1.80755 0.00128 0.00000 -0.00252 -0.00282 1.80474 A10 1.99971 0.00007 0.00000 0.00371 0.00362 2.00333 A11 2.08030 -0.00045 0.00000 0.00700 0.00530 2.08561 A12 2.07890 0.00051 0.00000 -0.00221 -0.00091 2.07799 A13 2.03455 0.00250 0.00000 0.02303 0.01900 2.05355 A14 2.15569 -0.00509 0.00000 -0.03922 -0.03221 2.12348 A15 2.03455 0.00250 0.00000 0.02255 0.01900 2.05355 A16 2.03455 0.00250 0.00000 0.02255 0.01900 2.05355 A17 2.15569 -0.00509 0.00000 -0.03922 -0.03221 2.12348 A18 2.03455 0.00250 0.00000 0.02303 0.01900 2.05355 A19 2.07890 0.00051 0.00000 -0.00120 -0.00091 2.07799 A20 2.08030 -0.00045 0.00000 0.00580 0.00530 2.08561 A21 1.99971 0.00007 0.00000 0.00359 0.00362 2.00333 A22 2.07890 0.00051 0.00000 -0.00221 -0.00091 2.07799 A23 2.08030 -0.00045 0.00000 0.00700 0.00530 2.08561 A24 1.99971 0.00007 0.00000 0.00371 0.00362 2.00333 A25 1.80755 0.00128 0.00000 -0.00158 -0.00282 1.80474 A26 1.62276 -0.00207 0.00000 -0.02726 -0.02241 1.60036 A27 1.74487 0.00046 0.00000 0.01215 0.00877 1.75364 A28 1.80755 0.00128 0.00000 -0.00252 -0.00282 1.80474 A29 1.62276 -0.00207 0.00000 -0.02577 -0.02241 1.60036 A30 1.74487 0.00046 0.00000 0.01101 0.00877 1.75364 D1 2.01749 -0.00032 0.00000 -0.01238 -0.00006 2.01743 D2 0.00000 0.00000 0.00000 -0.01207 0.00000 0.00000 D3 -2.11030 -0.00015 0.00000 -0.00119 0.00828 -2.10202 D4 0.00000 0.00000 0.00000 -0.01179 0.00000 0.00000 D5 -2.01749 0.00032 0.00000 -0.01148 0.00006 -2.01743 D6 2.15540 0.00017 0.00000 -0.00059 0.00833 2.16373 D7 -2.15540 -0.00017 0.00000 -0.02247 -0.00833 -2.16373 D8 2.11030 0.00015 0.00000 -0.02217 -0.00828 2.10202 D9 0.00000 0.00000 0.00000 -0.01128 0.00000 0.00000 D10 -2.85260 -0.00144 0.00000 -0.03162 -0.03076 -2.88336 D11 0.66261 -0.00177 0.00000 -0.05687 -0.05350 0.60911 D12 -0.25353 -0.00115 0.00000 -0.01410 -0.01329 -0.26683 D13 -3.02151 -0.00148 0.00000 -0.03935 -0.03603 -3.05755 D14 1.66300 0.00008 0.00000 0.00247 -0.00193 1.66107 D15 -1.10498 -0.00025 0.00000 -0.02279 -0.02468 -1.12965 D16 -1.66300 -0.00008 0.00000 0.00822 0.00193 -1.66107 D17 1.10498 0.00025 0.00000 0.03356 0.02468 1.12965 D18 0.25353 0.00115 0.00000 0.02328 0.01329 0.26683 D19 3.02151 0.00148 0.00000 0.04863 0.03603 3.05755 D20 2.85260 0.00144 0.00000 0.04146 0.03076 2.88336 D21 -0.66261 0.00177 0.00000 0.06681 0.05350 -0.60911 D22 -0.66261 0.00177 0.00000 0.06681 0.05350 -0.60911 D23 3.02151 0.00148 0.00000 0.04863 0.03603 3.05755 D24 2.85260 0.00144 0.00000 0.04146 0.03076 2.88336 D25 0.25353 0.00115 0.00000 0.02328 0.01329 0.26683 D26 0.66261 -0.00177 0.00000 -0.05687 -0.05350 0.60911 D27 -3.02151 -0.00148 0.00000 -0.03935 -0.03603 -3.05755 D28 -2.85260 -0.00144 0.00000 -0.03162 -0.03076 -2.88336 D29 -0.25353 -0.00115 0.00000 -0.01410 -0.01329 -0.26683 D30 1.10498 0.00025 0.00000 0.03356 0.02468 1.12965 D31 -1.66300 -0.00008 0.00000 0.00822 0.00193 -1.66107 D32 -1.10498 -0.00025 0.00000 -0.02279 -0.02468 -1.12965 D33 1.66300 0.00008 0.00000 0.00247 -0.00193 1.66107 D34 0.00000 0.00000 0.00000 -0.01128 0.00000 0.00000 D35 2.11030 0.00015 0.00000 -0.02217 -0.00828 2.10202 D36 -2.15540 -0.00017 0.00000 -0.02247 -0.00833 -2.16373 D37 -2.11030 -0.00015 0.00000 -0.00119 0.00828 -2.10202 D38 0.00000 0.00000 0.00000 -0.01207 0.00000 0.00000 D39 2.01749 -0.00032 0.00000 -0.01238 -0.00006 2.01743 D40 2.15540 0.00017 0.00000 -0.00059 0.00833 2.16373 D41 -2.01749 0.00032 0.00000 -0.01148 0.00006 -2.01743 D42 0.00000 0.00000 0.00000 -0.01179 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.077540 0.001800 NO RMS Displacement 0.024246 0.001200 NO Predicted change in Energy=-1.038647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166939 -0.273464 0.003809 2 1 0 -0.027494 0.063794 1.005120 3 1 0 1.157953 -0.069502 -0.355306 4 6 0 -0.898524 1.386115 -0.829952 5 1 0 -0.101790 1.892690 -1.341097 6 1 0 -1.124557 1.772594 0.146631 7 6 0 -0.518517 -1.368803 -0.479270 8 1 0 -0.145568 -1.837008 -1.375140 9 6 0 -1.902232 0.786489 -1.562074 10 1 0 -1.727961 0.627748 -2.613415 11 6 0 -2.893331 0.041322 -0.957564 12 1 0 -3.252350 0.338149 0.010512 13 1 0 -3.612525 -0.474062 -1.565685 14 6 0 -1.827868 -1.618257 -0.123803 15 1 0 -2.155287 -1.370651 0.869001 16 1 0 -2.352783 -2.436254 -0.579894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074324 0.000000 3 H 1.073626 1.809368 0.000000 4 C 2.141161 2.423781 2.563827 0.000000 5 H 2.563827 2.975754 2.531588 1.073626 0.000000 6 H 2.423781 2.204665 2.975754 1.074324 1.809368 7 C 1.379486 2.120578 2.124642 2.803026 3.399080 8 H 2.108039 3.048380 2.421426 3.354503 3.730110 9 C 2.803026 3.259971 3.399080 1.379486 2.124642 10 H 3.354503 4.037750 3.730110 2.108039 2.421426 11 C 3.223132 3.473565 4.097304 2.409150 3.371552 12 H 3.473565 3.385884 4.444185 2.710186 3.764236 13 H 4.097304 4.444185 4.938234 3.371552 4.239955 14 C 2.409150 2.710186 3.371552 3.223132 4.097304 15 H 2.710186 2.569759 3.764236 3.473565 4.444185 16 H 3.371552 3.764236 4.239955 4.097304 4.938234 6 7 8 9 10 6 H 0.000000 7 C 3.259971 0.000000 8 H 4.037750 1.077445 0.000000 9 C 2.120578 2.780722 3.162838 0.000000 10 H 3.048380 3.162838 3.179986 1.077445 0.000000 11 C 2.710186 2.803026 3.354503 1.379486 2.108039 12 H 2.569759 3.259971 4.037750 2.120578 3.048380 13 H 3.764236 3.399080 3.730110 2.124642 2.421426 14 C 3.473565 1.379486 2.108039 2.803026 3.354503 15 H 3.385884 2.120578 3.048380 3.259971 4.037750 16 H 4.444185 2.124642 2.421426 3.399080 3.730110 11 12 13 14 15 11 C 0.000000 12 H 1.074324 0.000000 13 H 1.073626 1.809368 0.000000 14 C 2.141161 2.423781 2.563827 0.000000 15 H 2.423781 2.204665 2.975754 1.074324 0.000000 16 H 2.563827 2.975754 2.531588 1.073626 1.809368 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 -1.204575 1.070581 0.178633 2 1 0 -1.284880 1.102333 1.249481 3 1 0 -2.119978 1.265794 -0.347298 4 6 0 -1.204575 -1.070581 0.178633 5 1 0 -2.119978 -1.265794 -0.347298 6 1 0 -1.284880 -1.102333 1.249481 7 6 0 0.000000 1.390361 -0.412739 8 1 0 0.000000 1.589993 -1.471529 9 6 0 0.000000 -1.390361 -0.412739 10 1 0 0.000000 -1.589993 -1.471529 11 6 0 1.204575 -1.070581 0.178633 12 1 0 1.284880 -1.102333 1.249481 13 1 0 2.119978 -1.265794 -0.347298 14 6 0 1.204575 1.070581 0.178633 15 1 0 1.284880 1.102333 1.249481 16 1 0 2.119978 1.265794 -0.347298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455626 3.7540541 2.3806736 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 228.9030671354 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) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (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) = -231.602640490 A.U. after 10 cycles Convg = 0.2185D-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 0.001289348 0.001477351 -0.000247453 2 1 -0.000476867 0.000441466 -0.000351078 3 1 0.000641781 -0.000359627 0.000736597 4 6 0.001886316 0.000547505 0.000219694 5 1 -0.000238915 0.001012156 0.000047423 6 1 0.000235885 -0.000668725 0.000206674 7 6 0.001507004 -0.002244376 0.000094341 8 1 -0.001087502 0.001636253 -0.000243435 9 6 -0.001007135 0.001671681 -0.001873057 10 1 0.000807573 -0.001315541 0.001239525 11 6 -0.001225602 -0.001550384 0.000020619 12 1 0.000512476 -0.000482263 0.000224368 13 1 -0.000851106 0.000599450 0.000008260 14 6 -0.001822570 -0.000620539 -0.000446528 15 1 -0.000200276 0.000627929 -0.000333384 16 1 0.000029590 -0.000772334 0.000697434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244376 RMS 0.000964096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001981155 RMS 0.000560679 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 --- 0.00582 0.01239 0.01398 0.01965 0.02808 Eigenvalues --- 0.04028 0.04096 0.04153 0.05285 0.05324 Eigenvalues --- 0.06257 0.06392 0.06593 0.06741 0.07142 Eigenvalues --- 0.07888 0.08133 0.08205 0.08277 0.08649 Eigenvalues --- 0.09644 0.09804 0.15055 0.15073 0.15907 Eigenvalues --- 0.17460 0.19236 0.28833 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34478 Eigenvalues --- 0.34503 0.34598 0.38577 0.38722 0.40606 Eigenvalues --- 0.42210 0.471021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00300 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 -0.00300 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00115 0.01355 -0.00930 -0.01019 A5 A6 A7 A8 A9 1 0.01087 -0.00884 0.01019 -0.01355 0.00884 A10 A11 A12 A13 A14 1 -0.00115 -0.01087 0.00930 -0.00418 0.00000 A15 A16 A17 A18 A19 1 0.00418 0.00418 0.00000 -0.00418 -0.00930 A20 A21 A22 A23 A24 1 0.01087 0.00115 0.00930 -0.01087 -0.00115 A25 A26 A27 A28 A29 1 -0.00884 0.01355 -0.01019 0.00884 -0.01355 A30 D1 D2 D3 D4 1 0.01019 0.21524 0.21816 0.21091 0.21233 D5 D6 D7 D8 D9 1 0.21524 0.20799 0.20799 0.21091 0.20365 D10 D11 D12 D13 D14 1 -0.08854 -0.08934 -0.08254 -0.08334 -0.09623 D15 D16 D17 D18 D19 1 -0.09704 -0.09623 -0.09704 -0.08254 -0.08334 D20 D21 D22 D23 D24 1 -0.08854 -0.08934 -0.08934 -0.08334 -0.08854 D25 D26 D27 D28 D29 1 -0.08254 -0.08934 -0.08334 -0.08854 -0.08254 D30 D31 D32 D33 D34 1 -0.09704 -0.09623 -0.09704 -0.09623 0.20365 D35 D36 D37 D38 D39 1 0.21091 0.20799 0.21091 0.21816 0.21524 D40 D41 D42 1 0.20799 0.21524 0.21233 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00582 2 R2 -0.00409 0.00000 -0.00019 0.01239 3 R3 0.58294 0.00000 0.00000 0.01398 4 R4 -0.05311 -0.00300 0.00000 0.01965 5 R5 -0.00409 0.00000 -0.00136 0.02808 6 R6 -0.00301 0.00000 0.00000 0.04028 7 R7 -0.05311 0.00300 0.00000 0.04096 8 R8 0.00000 0.00000 -0.00098 0.04153 9 R9 0.05311 0.00300 0.00000 0.05285 10 R10 0.00000 0.00000 0.00000 0.05324 11 R11 0.05311 -0.00300 0.00000 0.06257 12 R12 0.00301 0.00000 0.00000 0.06392 13 R13 0.00409 0.00000 0.00000 0.06593 14 R14 0.00301 0.00000 0.00000 0.06741 15 R15 0.00409 0.00000 -0.00080 0.07142 16 R16 -0.58294 0.00000 0.00000 0.07888 17 A1 0.02078 0.00115 -0.00091 0.08133 18 A2 0.00019 0.01355 0.00000 0.08205 19 A3 0.01472 -0.00930 0.00000 0.08277 20 A4 -0.04326 -0.01019 0.00000 0.08649 21 A5 0.04352 0.01087 -0.00065 0.09644 22 A6 -0.11008 -0.00884 0.00000 0.09804 23 A7 -0.04326 0.01019 0.00000 0.15055 24 A8 0.00019 -0.01355 0.00000 0.15073 25 A9 -0.11008 0.00884 0.00000 0.15907 26 A10 0.02078 -0.00115 0.00019 0.17460 27 A11 0.04352 -0.01087 0.00000 0.19236 28 A12 0.01472 0.00930 0.00164 0.28833 29 A13 0.00696 -0.00418 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00696 0.00418 0.00000 0.34436 32 A16 0.00696 0.00418 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00696 -0.00418 0.00000 0.34442 35 A19 -0.01472 -0.00930 -0.00028 0.34478 36 A20 -0.04352 0.01087 0.00024 0.34503 37 A21 -0.02078 0.00115 0.00000 0.34598 38 A22 -0.01472 0.00930 0.00000 0.38577 39 A23 -0.04352 -0.01087 -0.00362 0.38722 40 A24 -0.02078 -0.00115 0.00000 0.40606 41 A25 0.11008 -0.00884 0.00000 0.42210 42 A26 -0.00019 0.01355 0.00264 0.47102 43 A27 0.04326 -0.01019 0.000001000.00000 44 A28 0.11008 0.00884 0.000001000.00000 45 A29 -0.00019 -0.01355 0.000001000.00000 46 A30 0.04326 0.01019 0.000001000.00000 47 D1 0.01607 0.21524 0.000001000.00000 48 D2 0.00000 0.21816 0.000001000.00000 49 D3 0.00378 0.21091 0.000001000.00000 50 D4 0.00000 0.21233 0.000001000.00000 51 D5 -0.01607 0.21524 0.000001000.00000 52 D6 -0.01229 0.20799 0.000001000.00000 53 D7 0.01229 0.20799 0.000001000.00000 54 D8 -0.00378 0.21091 0.000001000.00000 55 D9 0.00000 0.20365 0.000001000.00000 56 D10 -0.00710 -0.08854 0.000001000.00000 57 D11 -0.00576 -0.08934 0.000001000.00000 58 D12 0.16385 -0.08254 0.000001000.00000 59 D13 0.16518 -0.08334 0.000001000.00000 60 D14 0.05422 -0.09623 0.000001000.00000 61 D15 0.05556 -0.09704 0.000001000.00000 62 D16 -0.05422 -0.09623 0.000001000.00000 63 D17 -0.05556 -0.09704 0.000001000.00000 64 D18 -0.16385 -0.08254 0.000001000.00000 65 D19 -0.16518 -0.08334 0.000001000.00000 66 D20 0.00710 -0.08854 0.000001000.00000 67 D21 0.00576 -0.08934 0.000001000.00000 68 D22 -0.00576 -0.08934 0.000001000.00000 69 D23 0.16518 -0.08334 0.000001000.00000 70 D24 -0.00710 -0.08854 0.000001000.00000 71 D25 0.16385 -0.08254 0.000001000.00000 72 D26 0.00576 -0.08934 0.000001000.00000 73 D27 -0.16518 -0.08334 0.000001000.00000 74 D28 0.00710 -0.08854 0.000001000.00000 75 D29 -0.16385 -0.08254 0.000001000.00000 76 D30 0.05556 -0.09704 0.000001000.00000 77 D31 0.05422 -0.09623 0.000001000.00000 78 D32 -0.05556 -0.09704 0.000001000.00000 79 D33 -0.05422 -0.09623 0.000001000.00000 80 D34 0.00000 0.20365 0.000001000.00000 81 D35 0.00378 0.21091 0.000001000.00000 82 D36 -0.01229 0.20799 0.000001000.00000 83 D37 -0.00378 0.21091 0.000001000.00000 84 D38 0.00000 0.21816 0.000001000.00000 85 D39 -0.01607 0.21524 0.000001000.00000 86 D40 0.01229 0.20799 0.000001000.00000 87 D41 0.01607 0.21524 0.000001000.00000 88 D42 0.00000 0.21233 0.000001000.00000 RFO step: Lambda0=5.821056408D-03 Lambda=-1.73571949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00629464 RMS(Int)= 0.00002344 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 -0.00010 0.00000 -0.00038 -0.00038 2.02980 R2 2.02886 0.00028 0.00000 0.00073 0.00073 2.02959 R3 4.04621 -0.00012 0.00000 -0.01492 -0.01458 4.03163 R4 2.60685 0.00198 0.00000 0.00446 0.00414 2.61099 R5 2.02886 0.00028 0.00000 0.00073 0.00073 2.02959 R6 2.03018 -0.00010 0.00000 -0.00038 -0.00038 2.02980 R7 2.60685 0.00198 0.00000 0.00442 0.00414 2.61099 R8 2.03608 -0.00089 0.00000 -0.00184 -0.00184 2.03424 R9 2.60685 0.00198 0.00000 0.00442 0.00414 2.61099 R10 2.03608 -0.00089 0.00000 -0.00184 -0.00184 2.03424 R11 2.60685 0.00198 0.00000 0.00446 0.00414 2.61099 R12 2.03018 -0.00010 0.00000 -0.00038 -0.00038 2.02980 R13 2.02886 0.00028 0.00000 0.00073 0.00073 2.02959 R14 2.03018 -0.00010 0.00000 -0.00038 -0.00038 2.02980 R15 2.02886 0.00028 0.00000 0.00073 0.00073 2.02959 R16 4.04621 -0.00012 0.00000 -0.01492 -0.01458 4.03163 A1 2.00333 -0.00009 0.00000 -0.00119 -0.00118 2.00215 A2 1.60036 -0.00040 0.00000 -0.00273 -0.00210 1.59826 A3 2.07799 -0.00004 0.00000 -0.00326 -0.00321 2.07478 A4 1.75364 0.00053 0.00000 0.00563 0.00515 1.75879 A5 2.08561 0.00010 0.00000 0.00266 0.00258 2.08819 A6 1.80474 -0.00011 0.00000 0.00017 0.00006 1.80480 A7 1.75364 0.00053 0.00000 0.00549 0.00515 1.75879 A8 1.60036 -0.00040 0.00000 -0.00253 -0.00210 1.59826 A9 1.80474 -0.00011 0.00000 0.00004 0.00006 1.80480 A10 2.00333 -0.00009 0.00000 -0.00117 -0.00118 2.00215 A11 2.08561 0.00010 0.00000 0.00282 0.00258 2.08819 A12 2.07799 -0.00004 0.00000 -0.00340 -0.00321 2.07478 A13 2.05355 -0.00046 0.00000 0.00064 0.00009 2.05364 A14 2.12348 0.00084 0.00000 -0.00338 -0.00243 2.12105 A15 2.05355 -0.00046 0.00000 0.00058 0.00009 2.05364 A16 2.05355 -0.00046 0.00000 0.00058 0.00009 2.05364 A17 2.12348 0.00084 0.00000 -0.00338 -0.00243 2.12105 A18 2.05355 -0.00046 0.00000 0.00064 0.00009 2.05364 A19 2.07799 -0.00004 0.00000 -0.00326 -0.00321 2.07478 A20 2.08561 0.00010 0.00000 0.00266 0.00258 2.08819 A21 2.00333 -0.00009 0.00000 -0.00119 -0.00118 2.00215 A22 2.07799 -0.00004 0.00000 -0.00340 -0.00321 2.07478 A23 2.08561 0.00010 0.00000 0.00282 0.00258 2.08819 A24 2.00333 -0.00009 0.00000 -0.00117 -0.00118 2.00215 A25 1.80474 -0.00011 0.00000 0.00017 0.00006 1.80480 A26 1.60036 -0.00040 0.00000 -0.00273 -0.00210 1.59826 A27 1.75364 0.00053 0.00000 0.00563 0.00515 1.75879 A28 1.80474 -0.00011 0.00000 0.00004 0.00006 1.80480 A29 1.60036 -0.00040 0.00000 -0.00253 -0.00210 1.59826 A30 1.75364 0.00053 0.00000 0.00549 0.00515 1.75879 D1 2.01743 -0.00011 0.00000 -0.00269 -0.00105 2.01638 D2 0.00000 0.00000 0.00000 -0.00160 0.00000 0.00000 D3 -2.10202 0.00018 0.00000 0.00268 0.00395 -2.09807 D4 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 D5 -2.01743 0.00011 0.00000 -0.00047 0.00105 -2.01638 D6 2.16373 0.00029 0.00000 0.00381 0.00500 2.16873 D7 -2.16373 -0.00029 0.00000 -0.00686 -0.00500 -2.16873 D8 2.10202 -0.00018 0.00000 -0.00577 -0.00395 2.09807 D9 0.00000 0.00000 0.00000 -0.00149 0.00000 0.00000 D10 -2.88336 -0.00067 0.00000 -0.01200 -0.01187 -2.89523 D11 0.60911 -0.00031 0.00000 -0.00520 -0.00475 0.60436 D12 -0.26683 -0.00075 0.00000 -0.01609 -0.01599 -0.28282 D13 -3.05755 -0.00039 0.00000 -0.00929 -0.00887 -3.06641 D14 1.66107 -0.00012 0.00000 -0.00775 -0.00833 1.65273 D15 -1.12965 0.00024 0.00000 -0.00095 -0.00121 -1.13086 D16 -1.66107 0.00012 0.00000 0.00916 0.00833 -1.65273 D17 1.12965 -0.00024 0.00000 0.00237 0.00121 1.13086 D18 0.26683 0.00075 0.00000 0.01730 0.01599 0.28282 D19 3.05755 0.00039 0.00000 0.01051 0.00887 3.06641 D20 2.88336 0.00067 0.00000 0.01330 0.01187 2.89523 D21 -0.60911 0.00031 0.00000 0.00651 0.00475 -0.60436 D22 -0.60911 0.00031 0.00000 0.00651 0.00475 -0.60436 D23 3.05755 0.00039 0.00000 0.01051 0.00887 3.06641 D24 2.88336 0.00067 0.00000 0.01330 0.01187 2.89523 D25 0.26683 0.00075 0.00000 0.01730 0.01599 0.28282 D26 0.60911 -0.00031 0.00000 -0.00520 -0.00475 0.60436 D27 -3.05755 -0.00039 0.00000 -0.00929 -0.00887 -3.06641 D28 -2.88336 -0.00067 0.00000 -0.01200 -0.01187 -2.89523 D29 -0.26683 -0.00075 0.00000 -0.01609 -0.01599 -0.28282 D30 1.12965 -0.00024 0.00000 0.00237 0.00121 1.13086 D31 -1.66107 0.00012 0.00000 0.00916 0.00833 -1.65273 D32 -1.12965 0.00024 0.00000 -0.00095 -0.00121 -1.13086 D33 1.66107 -0.00012 0.00000 -0.00775 -0.00833 1.65273 D34 0.00000 0.00000 0.00000 -0.00149 0.00000 0.00000 D35 2.10202 -0.00018 0.00000 -0.00577 -0.00395 2.09807 D36 -2.16373 -0.00029 0.00000 -0.00686 -0.00500 -2.16873 D37 -2.10202 0.00018 0.00000 0.00268 0.00395 -2.09807 D38 0.00000 0.00000 0.00000 -0.00160 0.00000 0.00000 D39 2.01743 -0.00011 0.00000 -0.00269 -0.00105 2.01638 D40 2.16373 0.00029 0.00000 0.00381 0.00500 2.16873 D41 -2.01743 0.00011 0.00000 -0.00047 0.00105 -2.01638 D42 0.00000 0.00000 0.00000 -0.00156 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.018873 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-8.645232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166352 -0.270353 0.000843 2 1 0 -0.033982 0.065567 1.001223 3 1 0 1.160813 -0.067303 -0.350335 4 6 0 -0.895271 1.383245 -0.829913 5 1 0 -0.100576 1.897453 -1.337415 6 1 0 -1.124954 1.764880 0.147500 7 6 0 -0.519054 -1.367519 -0.484416 8 1 0 -0.149885 -1.829787 -1.383758 9 6 0 -1.899518 0.782711 -1.564676 10 1 0 -1.721230 0.617761 -2.613389 11 6 0 -2.891889 0.037231 -0.957641 12 1 0 -3.245148 0.335558 0.011868 13 1 0 -3.617702 -0.473607 -1.562412 14 6 0 -1.830266 -1.616367 -0.126885 15 1 0 -2.154176 -1.363755 0.865590 16 1 0 -2.356313 -2.438363 -0.575333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074122 0.000000 3 H 1.074015 1.808839 0.000000 4 C 2.133445 2.414778 2.561556 0.000000 5 H 2.561556 2.971442 2.534895 1.074015 0.000000 6 H 2.414778 2.192425 2.971442 1.074122 1.808839 7 C 1.381677 2.120414 2.128495 2.797787 3.400408 8 H 2.109255 3.048596 2.427394 3.344535 3.727854 9 C 2.797787 3.252439 3.400408 1.381677 2.128495 10 H 3.344535 4.027051 3.727854 2.109255 2.427394 11 C 3.219648 3.464907 4.099285 2.411338 3.375808 12 H 3.464907 3.370951 4.439142 2.707059 3.761438 13 H 4.099285 4.439142 4.946556 3.375808 4.247673 14 C 2.411338 2.707059 3.375808 3.219648 4.099285 15 H 2.707059 2.560582 3.761438 3.464907 4.439142 16 H 3.375808 3.761438 4.247673 4.099285 4.946556 6 7 8 9 10 6 H 0.000000 7 C 3.252439 0.000000 8 H 4.027051 1.076473 0.000000 9 C 2.120414 2.774191 3.149459 0.000000 10 H 3.048596 3.149459 3.157785 1.076473 0.000000 11 C 2.707059 2.797787 3.344535 1.381677 2.109255 12 H 2.560582 3.252439 4.027051 2.120414 3.048596 13 H 3.761438 3.400408 3.727854 2.128495 2.427394 14 C 3.464907 1.381677 2.109255 2.797787 3.344535 15 H 3.370951 2.120414 3.048596 3.252439 4.027051 16 H 4.439142 2.128495 2.427394 3.400408 3.727854 11 12 13 14 15 11 C 0.000000 12 H 1.074122 0.000000 13 H 1.074015 1.808839 0.000000 14 C 2.133445 2.414778 2.561556 0.000000 15 H 2.414778 2.192425 2.971442 1.074122 0.000000 16 H 2.561556 2.971442 2.534895 1.074015 1.808839 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 -1.205669 1.066722 0.178875 2 1 0 -1.280291 1.096213 1.249995 3 1 0 -2.123836 1.267448 -0.340920 4 6 0 -1.205669 -1.066722 0.178875 5 1 0 -2.123836 -1.267448 -0.340920 6 1 0 -1.280291 -1.096213 1.249995 7 6 0 0.000000 1.387095 -0.415057 8 1 0 0.000000 1.578893 -1.474305 9 6 0 0.000000 -1.387095 -0.415057 10 1 0 0.000000 -1.578893 -1.474305 11 6 0 1.205669 -1.066722 0.178875 12 1 0 1.280291 -1.096213 1.249995 13 1 0 2.123836 -1.267448 -0.340920 14 6 0 1.205669 1.066722 0.178875 15 1 0 1.280291 1.096213 1.249995 16 1 0 2.123836 1.267448 -0.340920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5374454 3.7727748 2.3871584 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 229.0016046768 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) = -231.602740631 A.U. after 9 cycles Convg = 0.3400D-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 0.000305638 -0.000304202 -0.000700328 2 1 -0.000162620 0.000157567 -0.000016256 3 1 0.000172398 -0.000415382 0.000381556 4 6 0.000191023 -0.000125676 -0.000790018 5 1 -0.000381262 0.000447006 -0.000051701 6 1 0.000045758 -0.000167006 0.000146806 7 6 0.000753479 -0.001291147 0.001828054 8 1 -0.000601117 0.000935460 -0.000461472 9 6 -0.001324065 0.001944863 0.000202305 10 1 0.000597006 -0.000930751 0.000476100 11 6 0.000114565 -0.000177220 -0.000794909 12 1 0.000124516 -0.000113911 0.000151845 13 1 -0.000267147 0.000523936 -0.000044401 14 6 0.000229180 -0.000355746 -0.000705219 15 1 -0.000083862 0.000210661 -0.000011218 16 1 0.000286512 -0.000338452 0.000388856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944863 RMS 0.000618383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000903929 RMS 0.000260320 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00584 0.01398 0.01653 0.01812 0.01971 Eigenvalues --- 0.03466 0.04011 0.04089 0.05270 0.05342 Eigenvalues --- 0.06259 0.06408 0.06601 0.06738 0.07240 Eigenvalues --- 0.07870 0.08079 0.08194 0.08279 0.08665 Eigenvalues --- 0.09589 0.09819 0.15016 0.15036 0.15917 Eigenvalues --- 0.17605 0.19234 0.27696 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34485 Eigenvalues --- 0.34517 0.34598 0.38153 0.38558 0.40589 Eigenvalues --- 0.42209 0.474721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 -0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01355 -0.00938 -0.01014 A5 A6 A7 A8 A9 1 0.01092 -0.00885 0.01014 -0.01355 0.00885 A10 A11 A12 A13 A14 1 -0.00119 -0.01092 0.00938 -0.00428 0.00000 A15 A16 A17 A18 A19 1 0.00428 0.00428 0.00000 -0.00428 -0.00938 A20 A21 A22 A23 A24 1 0.01092 0.00119 0.00938 -0.01092 -0.00119 A25 A26 A27 A28 A29 1 -0.00885 0.01355 -0.01014 0.00885 -0.01355 A30 D1 D2 D3 D4 1 0.01014 0.21510 0.21812 0.21079 0.21208 D5 D6 D7 D8 D9 1 0.21510 0.20777 0.20777 0.21079 0.20346 D10 D11 D12 D13 D14 1 -0.08878 -0.08962 -0.08283 -0.08367 -0.09648 D15 D16 D17 D18 D19 1 -0.09732 -0.09648 -0.09732 -0.08283 -0.08367 D20 D21 D22 D23 D24 1 -0.08878 -0.08962 -0.08962 -0.08367 -0.08878 D25 D26 D27 D28 D29 1 -0.08283 -0.08962 -0.08367 -0.08878 -0.08283 D30 D31 D32 D33 D34 1 -0.09732 -0.09648 -0.09732 -0.09648 0.20346 D35 D36 D37 D38 D39 1 0.21079 0.20777 0.21079 0.21812 0.21510 D40 D41 D42 1 0.20777 0.21510 0.21208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00584 2 R2 -0.00409 0.00000 0.00000 0.01398 3 R3 0.58291 0.00000 -0.00004 0.01653 4 R4 -0.05313 -0.00302 -0.00085 0.01812 5 R5 -0.00409 0.00000 0.00000 0.01971 6 R6 -0.00301 0.00000 -0.00007 0.03466 7 R7 -0.05313 0.00302 0.00000 0.04011 8 R8 0.00000 0.00000 0.00000 0.04089 9 R9 0.05313 0.00302 0.00000 0.05270 10 R10 0.00000 0.00000 0.00000 0.05342 11 R11 0.05313 -0.00302 0.00000 0.06259 12 R12 0.00301 0.00000 0.00000 0.06408 13 R13 0.00409 0.00000 0.00000 0.06601 14 R14 0.00301 0.00000 0.00000 0.06738 15 R15 0.00409 0.00000 -0.00011 0.07240 16 R16 -0.58291 0.00000 0.00000 0.07870 17 A1 0.02091 0.00119 -0.00031 0.08079 18 A2 -0.00025 0.01355 0.00000 0.08194 19 A3 0.01462 -0.00938 0.00000 0.08279 20 A4 -0.04295 -0.01014 0.00000 0.08665 21 A5 0.04409 0.01092 -0.00010 0.09589 22 A6 -0.10990 -0.00885 0.00000 0.09819 23 A7 -0.04295 0.01014 0.00000 0.15016 24 A8 -0.00025 -0.01355 0.00000 0.15036 25 A9 -0.10990 0.00885 0.00000 0.15917 26 A10 0.02091 -0.00119 0.00079 0.17605 27 A11 0.04409 -0.01092 0.00000 0.19234 28 A12 0.01462 0.00938 0.00149 0.27696 29 A13 0.00695 -0.00428 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00695 0.00428 0.00000 0.34436 32 A16 0.00695 0.00428 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00695 -0.00428 0.00000 0.34442 35 A19 -0.01462 -0.00938 0.00010 0.34485 36 A20 -0.04409 0.01092 -0.00016 0.34517 37 A21 -0.02091 0.00119 0.00000 0.34598 38 A22 -0.01462 0.00938 -0.00103 0.38153 39 A23 -0.04409 -0.01092 0.00000 0.38558 40 A24 -0.02091 -0.00119 0.00000 0.40589 41 A25 0.10990 -0.00885 0.00000 0.42209 42 A26 0.00025 0.01355 -0.00109 0.47472 43 A27 0.04295 -0.01014 0.000001000.00000 44 A28 0.10990 0.00885 0.000001000.00000 45 A29 0.00025 -0.01355 0.000001000.00000 46 A30 0.04295 0.01014 0.000001000.00000 47 D1 0.01616 0.21510 0.000001000.00000 48 D2 0.00000 0.21812 0.000001000.00000 49 D3 0.00359 0.21079 0.000001000.00000 50 D4 0.00000 0.21208 0.000001000.00000 51 D5 -0.01616 0.21510 0.000001000.00000 52 D6 -0.01258 0.20777 0.000001000.00000 53 D7 0.01258 0.20777 0.000001000.00000 54 D8 -0.00359 0.21079 0.000001000.00000 55 D9 0.00000 0.20346 0.000001000.00000 56 D10 -0.00692 -0.08878 0.000001000.00000 57 D11 -0.00556 -0.08962 0.000001000.00000 58 D12 0.16384 -0.08283 0.000001000.00000 59 D13 0.16521 -0.08367 0.000001000.00000 60 D14 0.05429 -0.09648 0.000001000.00000 61 D15 0.05566 -0.09732 0.000001000.00000 62 D16 -0.05429 -0.09648 0.000001000.00000 63 D17 -0.05566 -0.09732 0.000001000.00000 64 D18 -0.16384 -0.08283 0.000001000.00000 65 D19 -0.16521 -0.08367 0.000001000.00000 66 D20 0.00692 -0.08878 0.000001000.00000 67 D21 0.00556 -0.08962 0.000001000.00000 68 D22 -0.00556 -0.08962 0.000001000.00000 69 D23 0.16521 -0.08367 0.000001000.00000 70 D24 -0.00692 -0.08878 0.000001000.00000 71 D25 0.16384 -0.08283 0.000001000.00000 72 D26 0.00556 -0.08962 0.000001000.00000 73 D27 -0.16521 -0.08367 0.000001000.00000 74 D28 0.00692 -0.08878 0.000001000.00000 75 D29 -0.16384 -0.08283 0.000001000.00000 76 D30 0.05566 -0.09732 0.000001000.00000 77 D31 0.05429 -0.09648 0.000001000.00000 78 D32 -0.05566 -0.09732 0.000001000.00000 79 D33 -0.05429 -0.09648 0.000001000.00000 80 D34 0.00000 0.20346 0.000001000.00000 81 D35 0.00359 0.21079 0.000001000.00000 82 D36 -0.01258 0.20777 0.000001000.00000 83 D37 -0.00359 0.21079 0.000001000.00000 84 D38 0.00000 0.21812 0.000001000.00000 85 D39 -0.01616 0.21510 0.000001000.00000 86 D40 0.01258 0.20777 0.000001000.00000 87 D41 0.01616 0.21510 0.000001000.00000 88 D42 0.00000 0.21208 0.000001000.00000 RFO step: Lambda0=5.842490233D-03 Lambda=-5.85270667D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431179 RMS(Int)= 0.00001988 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 0.00006 0.00000 0.00025 0.00025 2.03004 R2 2.02959 -0.00004 0.00000 -0.00026 -0.00026 2.02934 R3 4.03163 0.00090 0.00000 0.00321 0.00366 4.03528 R4 2.61099 -0.00020 0.00000 -0.00011 -0.00054 2.61045 R5 2.02959 -0.00004 0.00000 -0.00026 -0.00026 2.02934 R6 2.02980 0.00006 0.00000 0.00025 0.00025 2.03004 R7 2.61099 -0.00020 0.00000 -0.00017 -0.00054 2.61045 R8 2.03424 -0.00022 0.00000 0.00036 0.00036 2.03460 R9 2.61099 -0.00020 0.00000 -0.00017 -0.00054 2.61045 R10 2.03424 -0.00022 0.00000 0.00036 0.00036 2.03460 R11 2.61099 -0.00020 0.00000 -0.00011 -0.00054 2.61045 R12 2.02980 0.00006 0.00000 0.00025 0.00025 2.03004 R13 2.02959 -0.00004 0.00000 -0.00026 -0.00026 2.02934 R14 2.02980 0.00006 0.00000 0.00025 0.00025 2.03004 R15 2.02959 -0.00004 0.00000 -0.00026 -0.00026 2.02934 R16 4.03163 0.00090 0.00000 0.00321 0.00366 4.03528 A1 2.00215 0.00000 0.00000 0.00014 0.00014 2.00229 A2 1.59826 -0.00021 0.00000 -0.00079 0.00004 1.59829 A3 2.07478 0.00000 0.00000 -0.00051 -0.00044 2.07434 A4 1.75879 0.00039 0.00000 0.00149 0.00088 1.75967 A5 2.08819 -0.00012 0.00000 0.00044 0.00035 2.08854 A6 1.80480 0.00005 0.00000 -0.00087 -0.00101 1.80379 A7 1.75879 0.00039 0.00000 0.00129 0.00088 1.75967 A8 1.59826 -0.00021 0.00000 -0.00053 0.00004 1.59829 A9 1.80480 0.00005 0.00000 -0.00104 -0.00101 1.80379 A10 2.00215 0.00000 0.00000 0.00017 0.00014 2.00229 A11 2.08819 -0.00012 0.00000 0.00065 0.00035 2.08854 A12 2.07478 0.00000 0.00000 -0.00069 -0.00044 2.07434 A13 2.05364 -0.00028 0.00000 -0.00060 -0.00132 2.05232 A14 2.12105 0.00043 0.00000 -0.00161 -0.00038 2.12067 A15 2.05364 -0.00028 0.00000 -0.00068 -0.00132 2.05232 A16 2.05364 -0.00028 0.00000 -0.00068 -0.00132 2.05232 A17 2.12105 0.00043 0.00000 -0.00161 -0.00038 2.12067 A18 2.05364 -0.00028 0.00000 -0.00060 -0.00132 2.05232 A19 2.07478 0.00000 0.00000 -0.00051 -0.00044 2.07434 A20 2.08819 -0.00012 0.00000 0.00044 0.00035 2.08854 A21 2.00215 0.00000 0.00000 0.00014 0.00014 2.00229 A22 2.07478 0.00000 0.00000 -0.00069 -0.00044 2.07434 A23 2.08819 -0.00012 0.00000 0.00065 0.00035 2.08854 A24 2.00215 0.00000 0.00000 0.00017 0.00014 2.00229 A25 1.80480 0.00005 0.00000 -0.00087 -0.00101 1.80379 A26 1.59826 -0.00021 0.00000 -0.00079 0.00004 1.59829 A27 1.75879 0.00039 0.00000 0.00149 0.00088 1.75967 A28 1.80480 0.00005 0.00000 -0.00104 -0.00101 1.80379 A29 1.59826 -0.00021 0.00000 -0.00053 0.00004 1.59829 A30 1.75879 0.00039 0.00000 0.00129 0.00088 1.75967 D1 2.01638 0.00000 0.00000 -0.00187 0.00026 2.01664 D2 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D3 -2.09807 0.00005 0.00000 -0.00102 0.00062 -2.09745 D4 0.00000 0.00000 0.00000 -0.00202 0.00000 0.00000 D5 -2.01638 0.00000 0.00000 -0.00223 -0.00026 -2.01664 D6 2.16873 0.00005 0.00000 -0.00117 0.00036 2.16909 D7 -2.16873 -0.00005 0.00000 -0.00278 -0.00036 -2.16909 D8 2.09807 -0.00005 0.00000 -0.00299 -0.00062 2.09745 D9 0.00000 0.00000 0.00000 -0.00194 0.00000 0.00000 D10 -2.89523 -0.00034 0.00000 -0.01282 -0.01265 -2.90787 D11 0.60436 0.00014 0.00000 -0.00360 -0.00302 0.60134 D12 -0.28282 -0.00058 0.00000 -0.01263 -0.01249 -0.29531 D13 -3.06641 -0.00011 0.00000 -0.00341 -0.00287 -3.06928 D14 1.65273 -0.00012 0.00000 -0.01118 -0.01194 1.64079 D15 -1.13086 0.00035 0.00000 -0.00196 -0.00232 -1.13318 D16 -1.65273 0.00012 0.00000 0.01302 0.01194 -1.64079 D17 1.13086 -0.00035 0.00000 0.00381 0.00232 1.13318 D18 0.28282 0.00058 0.00000 0.01421 0.01249 0.29531 D19 3.06641 0.00011 0.00000 0.00500 0.00287 3.06928 D20 2.89523 0.00034 0.00000 0.01451 0.01265 2.90787 D21 -0.60436 -0.00014 0.00000 0.00530 0.00302 -0.60134 D22 -0.60436 -0.00014 0.00000 0.00530 0.00302 -0.60134 D23 3.06641 0.00011 0.00000 0.00500 0.00287 3.06928 D24 2.89523 0.00034 0.00000 0.01451 0.01265 2.90787 D25 0.28282 0.00058 0.00000 0.01421 0.01249 0.29531 D26 0.60436 0.00014 0.00000 -0.00360 -0.00302 0.60134 D27 -3.06641 -0.00011 0.00000 -0.00341 -0.00287 -3.06928 D28 -2.89523 -0.00034 0.00000 -0.01282 -0.01265 -2.90787 D29 -0.28282 -0.00058 0.00000 -0.01263 -0.01249 -0.29531 D30 1.13086 -0.00035 0.00000 0.00381 0.00232 1.13318 D31 -1.65273 0.00012 0.00000 0.01302 0.01194 -1.64079 D32 -1.13086 0.00035 0.00000 -0.00196 -0.00232 -1.13318 D33 1.65273 -0.00012 0.00000 -0.01118 -0.01194 1.64079 D34 0.00000 0.00000 0.00000 -0.00194 0.00000 0.00000 D35 2.09807 -0.00005 0.00000 -0.00299 -0.00062 2.09745 D36 -2.16873 -0.00005 0.00000 -0.00278 -0.00036 -2.16909 D37 -2.09807 0.00005 0.00000 -0.00102 0.00062 -2.09745 D38 0.00000 0.00000 0.00000 -0.00208 0.00000 0.00000 D39 2.01638 0.00000 0.00000 -0.00187 0.00026 2.01664 D40 2.16873 0.00005 0.00000 -0.00117 0.00036 2.16909 D41 -2.01638 0.00000 0.00000 -0.00223 -0.00026 -2.01664 D42 0.00000 0.00000 0.00000 -0.00202 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.020051 0.001800 NO RMS Displacement 0.003894 0.001200 NO Predicted change in Energy=-2.821004D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166732 -0.271554 0.000453 2 1 0 -0.034805 0.063613 1.000983 3 1 0 1.161583 -0.068712 -0.349324 4 6 0 -0.895854 1.383544 -0.831057 5 1 0 -0.101666 1.898941 -1.337859 6 1 0 -1.126784 1.764494 0.146473 7 6 0 -0.518846 -1.367664 -0.486139 8 1 0 -0.154934 -1.821504 -1.392119 9 6 0 -1.898857 0.781860 -1.566044 10 1 0 -1.714149 0.607151 -2.612258 11 6 0 -2.891849 0.037951 -0.958744 12 1 0 -3.244022 0.337164 0.011029 13 1 0 -3.618634 -0.472012 -1.562846 14 6 0 -1.829263 -1.617147 -0.127235 15 1 0 -2.152043 -1.363716 0.865540 16 1 0 -2.355385 -2.439665 -0.574311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.073879 1.808918 0.000000 4 C 2.135380 2.416608 2.564013 0.000000 5 H 2.564013 2.973732 2.538633 1.073879 0.000000 6 H 2.416608 2.194447 2.973732 1.074251 1.808918 7 C 1.381393 2.119996 2.128341 2.798259 3.401496 8 H 2.108333 3.048776 2.427533 3.337078 3.721222 9 C 2.798259 3.252722 3.401496 1.381393 2.128341 10 H 3.337078 4.021335 3.721222 2.108333 2.427533 11 C 3.220368 3.464663 4.100375 2.410585 3.375223 12 H 3.464663 3.369556 4.438912 2.705164 3.759394 13 H 4.100375 4.438912 4.948308 3.375223 4.247481 14 C 2.410585 2.705164 3.375223 3.220368 4.100375 15 H 2.705164 2.557012 3.759394 3.464663 4.438912 16 H 3.375223 3.759394 4.247481 4.100375 4.948308 6 7 8 9 10 6 H 0.000000 7 C 3.252722 0.000000 8 H 4.021335 1.076663 0.000000 9 C 2.119996 2.773280 3.138315 0.000000 10 H 3.048776 3.138315 3.133409 1.076663 0.000000 11 C 2.705164 2.798259 3.337078 1.381393 2.108333 12 H 2.557012 3.252722 4.021335 2.119996 3.048776 13 H 3.759394 3.401496 3.721222 2.128341 2.427533 14 C 3.464663 1.381393 2.108333 2.798259 3.337078 15 H 3.369556 2.119996 3.048776 3.252722 4.021335 16 H 4.438912 2.128341 2.427533 3.401496 3.721222 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.073879 1.808918 0.000000 14 C 2.135380 2.416608 2.564013 0.000000 15 H 2.416608 2.194447 2.973732 1.074251 0.000000 16 H 2.564013 2.973732 2.538633 1.073879 1.808918 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 -1.205293 1.067690 0.179119 2 1 0 -1.278506 1.097224 1.250466 3 1 0 -2.123741 1.269316 -0.339549 4 6 0 -1.205293 -1.067690 0.179119 5 1 0 -2.123741 -1.269316 -0.339549 6 1 0 -1.278506 -1.097224 1.250466 7 6 0 0.000000 1.386640 -0.415681 8 1 0 0.000000 1.566705 -1.477179 9 6 0 0.000000 -1.386640 -0.415681 10 1 0 0.000000 -1.566705 -1.477179 11 6 0 1.205293 -1.067690 0.179119 12 1 0 1.278506 -1.097224 1.250466 13 1 0 2.123741 -1.269316 -0.339549 14 6 0 1.205293 1.067690 0.179119 15 1 0 1.278506 1.097224 1.250466 16 1 0 2.123741 1.269316 -0.339549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386232 3.7712461 2.3876548 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 229.0110229360 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) 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) = -231.602780292 A.U. after 9 cycles Convg = 0.2502D-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 0.000331515 -0.000074726 -0.000420049 2 1 -0.000038679 0.000070275 -0.000039898 3 1 0.000174851 -0.000239250 0.000222990 4 6 0.000272480 0.000017227 -0.000466246 5 1 -0.000182710 0.000317690 -0.000056813 6 1 0.000050147 -0.000068080 0.000029611 7 6 0.000468816 -0.000793117 0.001029531 8 1 -0.000315915 0.000467476 0.000011995 9 6 -0.000774129 0.001142911 0.000056884 10 1 0.000196488 -0.000330650 0.000412968 11 6 -0.000076173 -0.000217817 -0.000488550 12 1 0.000041721 -0.000073761 0.000029072 13 1 -0.000220865 0.000291968 -0.000059254 14 6 -0.000017139 -0.000309770 -0.000442354 15 1 -0.000047105 0.000064595 -0.000040437 16 1 0.000136695 -0.000264972 0.000220549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142911 RMS 0.000359526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000696370 RMS 0.000202349 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 0.01401 0.01675 0.01978 0.02003 Eigenvalues --- 0.03271 0.04011 0.04089 0.05270 0.05347 Eigenvalues --- 0.06261 0.06413 0.06596 0.06740 0.07277 Eigenvalues --- 0.07867 0.07994 0.08187 0.08274 0.08663 Eigenvalues --- 0.09569 0.09811 0.14969 0.14990 0.15902 Eigenvalues --- 0.17134 0.19228 0.24768 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34486 Eigenvalues --- 0.34516 0.34598 0.37152 0.38560 0.40587 Eigenvalues --- 0.42213 0.464271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00303 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 -0.00303 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01356 -0.00939 -0.01014 A5 A6 A7 A8 A9 1 0.01094 -0.00888 0.01014 -0.01356 0.00888 A10 A11 A12 A13 A14 1 -0.00119 -0.01094 0.00939 -0.00439 0.00000 A15 A16 A17 A18 A19 1 0.00439 0.00439 0.00000 -0.00439 -0.00939 A20 A21 A22 A23 A24 1 0.01094 0.00119 0.00939 -0.01094 -0.00119 A25 A26 A27 A28 A29 1 -0.00888 0.01356 -0.01014 0.00888 -0.01356 A30 D1 D2 D3 D4 1 0.01014 0.21513 0.21817 0.21081 0.21209 D5 D6 D7 D8 D9 1 0.21513 0.20778 0.20778 0.21081 0.20346 D10 D11 D12 D13 D14 1 -0.08872 -0.08961 -0.08276 -0.08365 -0.09643 D15 D16 D17 D18 D19 1 -0.09731 -0.09643 -0.09731 -0.08276 -0.08365 D20 D21 D22 D23 D24 1 -0.08872 -0.08961 -0.08961 -0.08365 -0.08872 D25 D26 D27 D28 D29 1 -0.08276 -0.08961 -0.08365 -0.08872 -0.08276 D30 D31 D32 D33 D34 1 -0.09731 -0.09643 -0.09731 -0.09643 0.20346 D35 D36 D37 D38 D39 1 0.21081 0.20778 0.21081 0.21817 0.21513 D40 D41 D42 1 0.20778 0.21513 0.21209 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00584 2 R2 -0.00409 0.00000 0.00000 0.01401 3 R3 0.58285 0.00000 -0.00034 0.01675 4 R4 -0.05315 -0.00303 0.00000 0.01978 5 R5 -0.00409 0.00000 0.00041 0.02003 6 R6 -0.00301 0.00000 -0.00013 0.03271 7 R7 -0.05315 0.00303 0.00000 0.04011 8 R8 0.00000 0.00000 0.00000 0.04089 9 R9 0.05315 0.00303 0.00000 0.05270 10 R10 0.00000 0.00000 0.00000 0.05347 11 R11 0.05315 -0.00303 0.00000 0.06261 12 R12 0.00301 0.00000 0.00000 0.06413 13 R13 0.00409 0.00000 0.00000 0.06596 14 R14 0.00301 0.00000 0.00000 0.06740 15 R15 0.00409 0.00000 -0.00015 0.07277 16 R16 -0.58285 0.00000 0.00000 0.07867 17 A1 0.02092 0.00119 -0.00036 0.07994 18 A2 -0.00034 0.01356 0.00000 0.08187 19 A3 0.01457 -0.00939 0.00000 0.08274 20 A4 -0.04288 -0.01014 0.00000 0.08663 21 A5 0.04411 0.01094 -0.00010 0.09569 22 A6 -0.10991 -0.00888 0.00000 0.09811 23 A7 -0.04288 0.01014 0.00000 0.14969 24 A8 -0.00034 -0.01356 0.00000 0.14990 25 A9 -0.10991 0.00888 0.00000 0.15902 26 A10 0.02092 -0.00119 0.00074 0.17134 27 A11 0.04411 -0.01094 0.00000 0.19228 28 A12 0.01457 0.00939 0.00128 0.24768 29 A13 0.00690 -0.00439 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00690 0.00439 0.00000 0.34436 32 A16 0.00690 0.00439 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00690 -0.00439 0.00000 0.34442 35 A19 -0.01457 -0.00939 0.00000 0.34486 36 A20 -0.04411 0.01094 0.00000 0.34516 37 A21 -0.02092 0.00119 0.00000 0.34598 38 A22 -0.01457 0.00939 -0.00097 0.37152 39 A23 -0.04411 -0.01094 0.00000 0.38560 40 A24 -0.02092 -0.00119 0.00000 0.40587 41 A25 0.10991 -0.00888 0.00000 0.42213 42 A26 0.00034 0.01356 -0.00009 0.46427 43 A27 0.04288 -0.01014 0.000001000.00000 44 A28 0.10991 0.00888 0.000001000.00000 45 A29 0.00034 -0.01356 0.000001000.00000 46 A30 0.04288 0.01014 0.000001000.00000 47 D1 0.01615 0.21513 0.000001000.00000 48 D2 0.00000 0.21817 0.000001000.00000 49 D3 0.00358 0.21081 0.000001000.00000 50 D4 0.00000 0.21209 0.000001000.00000 51 D5 -0.01615 0.21513 0.000001000.00000 52 D6 -0.01257 0.20778 0.000001000.00000 53 D7 0.01257 0.20778 0.000001000.00000 54 D8 -0.00358 0.21081 0.000001000.00000 55 D9 0.00000 0.20346 0.000001000.00000 56 D10 -0.00690 -0.08872 0.000001000.00000 57 D11 -0.00551 -0.08961 0.000001000.00000 58 D12 0.16387 -0.08276 0.000001000.00000 59 D13 0.16526 -0.08365 0.000001000.00000 60 D14 0.05435 -0.09643 0.000001000.00000 61 D15 0.05574 -0.09731 0.000001000.00000 62 D16 -0.05435 -0.09643 0.000001000.00000 63 D17 -0.05574 -0.09731 0.000001000.00000 64 D18 -0.16387 -0.08276 0.000001000.00000 65 D19 -0.16526 -0.08365 0.000001000.00000 66 D20 0.00690 -0.08872 0.000001000.00000 67 D21 0.00551 -0.08961 0.000001000.00000 68 D22 -0.00551 -0.08961 0.000001000.00000 69 D23 0.16526 -0.08365 0.000001000.00000 70 D24 -0.00690 -0.08872 0.000001000.00000 71 D25 0.16387 -0.08276 0.000001000.00000 72 D26 0.00551 -0.08961 0.000001000.00000 73 D27 -0.16526 -0.08365 0.000001000.00000 74 D28 0.00690 -0.08872 0.000001000.00000 75 D29 -0.16387 -0.08276 0.000001000.00000 76 D30 0.05574 -0.09731 0.000001000.00000 77 D31 0.05435 -0.09643 0.000001000.00000 78 D32 -0.05574 -0.09731 0.000001000.00000 79 D33 -0.05435 -0.09643 0.000001000.00000 80 D34 0.00000 0.20346 0.000001000.00000 81 D35 0.00358 0.21081 0.000001000.00000 82 D36 -0.01257 0.20778 0.000001000.00000 83 D37 -0.00358 0.21081 0.000001000.00000 84 D38 0.00000 0.21817 0.000001000.00000 85 D39 -0.01615 0.21513 0.000001000.00000 86 D40 0.01257 0.20778 0.000001000.00000 87 D41 0.01615 0.21513 0.000001000.00000 88 D42 0.00000 0.21209 0.000001000.00000 RFO step: Lambda0=5.841435220D-03 Lambda=-3.02467527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254084 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00008 -0.00008 2.02996 R2 2.02934 0.00004 0.00000 0.00004 0.00004 2.02938 R3 4.03528 0.00070 0.00000 0.00955 0.00925 4.04453 R4 2.61045 0.00012 0.00000 0.00022 0.00051 2.61096 R5 2.02934 0.00004 0.00000 0.00004 0.00004 2.02938 R6 2.03004 -0.00001 0.00000 -0.00008 -0.00008 2.02996 R7 2.61045 0.00012 0.00000 0.00026 0.00051 2.61096 R8 2.03460 -0.00031 0.00000 -0.00040 -0.00040 2.03420 R9 2.61045 0.00012 0.00000 0.00026 0.00051 2.61096 R10 2.03460 -0.00031 0.00000 -0.00040 -0.00040 2.03420 R11 2.61045 0.00012 0.00000 0.00022 0.00051 2.61096 R12 2.03004 -0.00001 0.00000 -0.00008 -0.00008 2.02996 R13 2.02934 0.00004 0.00000 0.00004 0.00004 2.02938 R14 2.03004 -0.00001 0.00000 -0.00008 -0.00008 2.02996 R15 2.02934 0.00004 0.00000 0.00004 0.00004 2.02938 R16 4.03528 0.00070 0.00000 0.00955 0.00925 4.04453 A1 2.00229 -0.00002 0.00000 0.00013 0.00013 2.00242 A2 1.59829 -0.00018 0.00000 -0.00288 -0.00344 1.59485 A3 2.07434 0.00001 0.00000 0.00023 0.00017 2.07451 A4 1.75967 0.00031 0.00000 0.00166 0.00208 1.76175 A5 2.08854 -0.00008 0.00000 0.00069 0.00075 2.08929 A6 1.80379 0.00003 0.00000 -0.00095 -0.00086 1.80293 A7 1.75967 0.00031 0.00000 0.00179 0.00208 1.76175 A8 1.59829 -0.00018 0.00000 -0.00305 -0.00344 1.59485 A9 1.80379 0.00003 0.00000 -0.00084 -0.00086 1.80293 A10 2.00229 -0.00002 0.00000 0.00011 0.00013 2.00242 A11 2.08854 -0.00008 0.00000 0.00055 0.00075 2.08929 A12 2.07434 0.00001 0.00000 0.00035 0.00017 2.07451 A13 2.05232 -0.00028 0.00000 -0.00161 -0.00114 2.05118 A14 2.12067 0.00049 0.00000 0.00202 0.00118 2.12185 A15 2.05232 -0.00028 0.00000 -0.00156 -0.00114 2.05118 A16 2.05232 -0.00028 0.00000 -0.00156 -0.00114 2.05118 A17 2.12067 0.00049 0.00000 0.00202 0.00118 2.12185 A18 2.05232 -0.00028 0.00000 -0.00161 -0.00114 2.05118 A19 2.07434 0.00001 0.00000 0.00023 0.00017 2.07451 A20 2.08854 -0.00008 0.00000 0.00069 0.00075 2.08929 A21 2.00229 -0.00002 0.00000 0.00013 0.00013 2.00242 A22 2.07434 0.00001 0.00000 0.00035 0.00017 2.07451 A23 2.08854 -0.00008 0.00000 0.00055 0.00075 2.08929 A24 2.00229 -0.00002 0.00000 0.00011 0.00013 2.00242 A25 1.80379 0.00003 0.00000 -0.00095 -0.00086 1.80293 A26 1.59829 -0.00018 0.00000 -0.00288 -0.00344 1.59485 A27 1.75967 0.00031 0.00000 0.00166 0.00208 1.76175 A28 1.80379 0.00003 0.00000 -0.00084 -0.00086 1.80293 A29 1.59829 -0.00018 0.00000 -0.00305 -0.00344 1.59485 A30 1.75967 0.00031 0.00000 0.00179 0.00208 1.76175 D1 2.01664 -0.00002 0.00000 0.00105 -0.00040 2.01625 D2 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D3 -2.09745 0.00004 0.00000 0.00207 0.00096 -2.09650 D4 0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 D5 -2.01664 0.00002 0.00000 0.00172 0.00040 -2.01625 D6 2.16909 0.00006 0.00000 0.00239 0.00135 2.17044 D7 -2.16909 -0.00006 0.00000 0.00029 -0.00135 -2.17044 D8 2.09745 -0.00004 0.00000 0.00064 -0.00096 2.09650 D9 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D10 -2.90787 -0.00013 0.00000 -0.00917 -0.00928 -2.91716 D11 0.60134 0.00014 0.00000 -0.00530 -0.00569 0.59565 D12 -0.29531 -0.00031 0.00000 -0.00698 -0.00707 -0.30238 D13 -3.06928 -0.00004 0.00000 -0.00311 -0.00348 -3.07276 D14 1.64079 0.00006 0.00000 -0.00525 -0.00474 1.63605 D15 -1.13318 0.00033 0.00000 -0.00138 -0.00114 -1.13432 D16 -1.64079 -0.00006 0.00000 0.00401 0.00474 -1.63605 D17 1.13318 -0.00033 0.00000 0.00013 0.00114 1.13432 D18 0.29531 0.00031 0.00000 0.00591 0.00707 0.30238 D19 3.06928 0.00004 0.00000 0.00203 0.00348 3.07276 D20 2.90787 0.00013 0.00000 0.00803 0.00928 2.91716 D21 -0.60134 -0.00014 0.00000 0.00415 0.00569 -0.59565 D22 -0.60134 -0.00014 0.00000 0.00415 0.00569 -0.59565 D23 3.06928 0.00004 0.00000 0.00203 0.00348 3.07276 D24 2.90787 0.00013 0.00000 0.00803 0.00928 2.91716 D25 0.29531 0.00031 0.00000 0.00591 0.00707 0.30238 D26 0.60134 0.00014 0.00000 -0.00530 -0.00569 0.59565 D27 -3.06928 -0.00004 0.00000 -0.00311 -0.00348 -3.07276 D28 -2.90787 -0.00013 0.00000 -0.00917 -0.00928 -2.91716 D29 -0.29531 -0.00031 0.00000 -0.00698 -0.00707 -0.30238 D30 1.13318 -0.00033 0.00000 0.00013 0.00114 1.13432 D31 -1.64079 -0.00006 0.00000 0.00401 0.00474 -1.63605 D32 -1.13318 0.00033 0.00000 -0.00138 -0.00114 -1.13432 D33 1.64079 0.00006 0.00000 -0.00525 -0.00474 1.63605 D34 0.00000 0.00000 0.00000 0.00131 0.00000 0.00000 D35 2.09745 -0.00004 0.00000 0.00064 -0.00096 2.09650 D36 -2.16909 -0.00006 0.00000 0.00029 -0.00135 -2.17044 D37 -2.09745 0.00004 0.00000 0.00207 0.00096 -2.09650 D38 0.00000 0.00000 0.00000 0.00140 0.00000 0.00000 D39 2.01664 -0.00002 0.00000 0.00105 -0.00040 2.01625 D40 2.16909 0.00006 0.00000 0.00239 0.00135 2.17044 D41 -2.01664 0.00002 0.00000 0.00172 0.00040 -2.01625 D42 0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.008587 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-1.446524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168371 -0.272981 0.001800 2 1 0 -0.035652 0.064664 1.000948 3 1 0 1.164184 -0.071360 -0.346004 4 6 0 -0.896650 1.385910 -0.831615 5 1 0 -0.103682 1.903485 -1.338152 6 1 0 -1.126387 1.763607 0.147411 7 6 0 -0.518293 -1.368575 -0.485185 8 1 0 -0.156727 -1.818694 -1.393706 9 6 0 -1.899651 0.783046 -1.566144 10 1 0 -1.712271 0.604243 -2.610972 11 6 0 -2.893691 0.039611 -0.959369 12 1 0 -3.243432 0.336408 0.011980 13 1 0 -3.622060 -0.468419 -1.563229 14 6 0 -1.828670 -1.619280 -0.125954 15 1 0 -2.152697 -1.362535 0.865516 16 1 0 -2.354194 -2.443264 -0.571082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074209 0.000000 3 H 1.073901 1.808974 0.000000 4 C 2.140273 2.417704 2.570309 0.000000 5 H 2.570309 2.976118 2.547912 1.073901 0.000000 6 H 2.417704 2.191948 2.976118 1.074209 1.808974 7 C 1.381661 2.120309 2.129053 2.801849 3.406734 8 H 2.107689 3.048945 2.428098 3.336603 3.722971 9 C 2.801849 3.252772 3.406734 1.381661 2.129053 10 H 3.336603 4.018478 3.722971 2.107689 2.428098 11 C 3.224560 3.465813 4.105470 2.411849 3.376634 12 H 3.465813 3.367753 4.440890 2.705641 3.759870 13 H 4.105470 4.440890 4.954536 3.376634 4.249185 14 C 2.411849 2.705641 3.376634 3.224560 4.105470 15 H 2.705641 2.556780 3.759870 3.465813 4.440890 16 H 3.376634 3.759870 4.249185 4.105470 4.954536 6 7 8 9 10 6 H 0.000000 7 C 3.252772 0.000000 8 H 4.018478 1.076451 0.000000 9 C 2.120309 2.775986 3.136330 0.000000 10 H 3.048945 3.136330 3.126032 1.076451 0.000000 11 C 2.705641 2.801849 3.336603 1.381661 2.107689 12 H 2.556780 3.252772 4.018478 2.120309 3.048945 13 H 3.759870 3.406734 3.722971 2.129053 2.428098 14 C 3.465813 1.381661 2.107689 2.801849 3.336603 15 H 3.367753 2.120309 3.048945 3.252772 4.018478 16 H 4.440890 2.129053 2.428098 3.406734 3.722971 11 12 13 14 15 11 C 0.000000 12 H 1.074209 0.000000 13 H 1.073901 1.808974 0.000000 14 C 2.140273 2.417704 2.570309 0.000000 15 H 2.417704 2.191948 2.976118 1.074209 0.000000 16 H 2.570309 2.976118 2.547912 1.073901 1.808974 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 -1.205924 1.070137 0.179011 2 1 0 -1.278390 1.095974 1.250462 3 1 0 -2.124593 1.273956 -0.338454 4 6 0 -1.205924 -1.070137 0.179011 5 1 0 -2.124593 -1.273956 -0.338454 6 1 0 -1.278390 -1.095974 1.250462 7 6 0 0.000000 1.387993 -0.415717 8 1 0 0.000000 1.563016 -1.477845 9 6 0 0.000000 -1.387993 -0.415717 10 1 0 0.000000 -1.563016 -1.477845 11 6 0 1.205924 -1.070137 0.179011 12 1 0 1.278390 -1.095974 1.250462 13 1 0 2.124593 -1.273956 -0.338454 14 6 0 1.205924 1.070137 0.179011 15 1 0 1.278390 1.095974 1.250462 16 1 0 2.124593 1.273956 -0.338454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351098 3.7613054 2.3826913 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 228.8668923552 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) = -231.602795769 A.U. after 8 cycles Convg = 0.5103D-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 -0.000155179 -0.000100643 -0.000478669 2 1 0.000089527 -0.000107525 0.000046693 3 1 0.000036832 -0.000126212 0.000056626 4 6 0.000029538 -0.000388360 -0.000334122 5 1 -0.000100710 0.000088026 -0.000051005 6 1 -0.000055847 0.000118911 -0.000067068 7 6 0.000016776 -0.000105297 0.000847405 8 1 -0.000046392 0.000058455 0.000109178 9 6 -0.000401155 0.000545677 0.000520360 10 1 -0.000020637 0.000018339 0.000129333 11 6 0.000377343 -0.000153888 -0.000311872 12 1 -0.000083307 0.000100399 -0.000068824 13 1 -0.000039512 0.000129282 -0.000047091 14 6 0.000192626 0.000133829 -0.000456419 15 1 0.000062067 -0.000126037 0.000044936 16 1 0.000098030 -0.000084956 0.000060541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847405 RMS 0.000237883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000343741 RMS 0.000128667 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 0.01403 0.01761 0.01981 0.02257 Eigenvalues --- 0.03104 0.04007 0.04074 0.05258 0.05355 Eigenvalues --- 0.06273 0.06414 0.06587 0.06733 0.07305 Eigenvalues --- 0.07752 0.07856 0.08182 0.08277 0.08675 Eigenvalues --- 0.09540 0.09807 0.14762 0.14954 0.14976 Eigenvalues --- 0.15886 0.19229 0.21519 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34486 Eigenvalues --- 0.34515 0.34598 0.36188 0.38571 0.40593 Eigenvalues --- 0.42216 0.457271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00302 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 -0.00302 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01358 -0.00942 -0.01014 A5 A6 A7 A8 A9 1 0.01091 -0.00885 0.01014 -0.01358 0.00885 A10 A11 A12 A13 A14 1 -0.00119 -0.01091 0.00942 -0.00442 0.00000 A15 A16 A17 A18 A19 1 0.00442 0.00442 0.00000 -0.00442 -0.00942 A20 A21 A22 A23 A24 1 0.01091 0.00119 0.00942 -0.01091 -0.00119 A25 A26 A27 A28 A29 1 -0.00885 0.01358 -0.01014 0.00885 -0.01358 A30 D1 D2 D3 D4 1 0.01014 0.21516 0.21824 0.21088 0.21207 D5 D6 D7 D8 D9 1 0.21516 0.20780 0.20780 0.21088 0.20352 D10 D11 D12 D13 D14 1 -0.08860 -0.08950 -0.08271 -0.08360 -0.09638 D15 D16 D17 D18 D19 1 -0.09727 -0.09638 -0.09727 -0.08271 -0.08360 D20 D21 D22 D23 D24 1 -0.08860 -0.08950 -0.08950 -0.08360 -0.08860 D25 D26 D27 D28 D29 1 -0.08271 -0.08950 -0.08360 -0.08860 -0.08271 D30 D31 D32 D33 D34 1 -0.09727 -0.09638 -0.09727 -0.09638 0.20352 D35 D36 D37 D38 D39 1 0.21088 0.20780 0.21088 0.21824 0.21516 D40 D41 D42 1 0.20780 0.21516 0.21207 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00584 2 R2 -0.00409 0.00000 0.00000 0.01403 3 R3 0.58287 0.00000 0.00007 0.01761 4 R4 -0.05316 -0.00302 0.00000 0.01981 5 R5 -0.00409 0.00000 -0.00001 0.02257 6 R6 -0.00301 0.00000 -0.00005 0.03104 7 R7 -0.05316 0.00302 0.00000 0.04007 8 R8 0.00000 0.00000 0.00000 0.04074 9 R9 0.05316 0.00302 0.00000 0.05258 10 R10 0.00000 0.00000 0.00000 0.05355 11 R11 0.05316 -0.00302 0.00000 0.06273 12 R12 0.00301 0.00000 0.00000 0.06414 13 R13 0.00409 0.00000 0.00000 0.06587 14 R14 0.00301 0.00000 0.00000 0.06733 15 R15 0.00409 0.00000 -0.00004 0.07305 16 R16 -0.58287 0.00000 -0.00013 0.07752 17 A1 0.02079 0.00119 0.00000 0.07856 18 A2 -0.00034 0.01358 0.00000 0.08182 19 A3 0.01425 -0.00942 0.00000 0.08277 20 A4 -0.04282 -0.01014 0.00000 0.08675 21 A5 0.04419 0.01091 0.00000 0.09540 22 A6 -0.10988 -0.00885 0.00000 0.09807 23 A7 -0.04282 0.01014 0.00059 0.14762 24 A8 -0.00034 -0.01358 0.00000 0.14954 25 A9 -0.10988 0.00885 0.00000 0.14976 26 A10 0.02079 -0.00119 0.00000 0.15886 27 A11 0.04419 -0.01091 0.00000 0.19229 28 A12 0.01425 0.00942 0.00065 0.21519 29 A13 0.00686 -0.00442 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00686 0.00442 0.00000 0.34436 32 A16 0.00686 0.00442 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00686 -0.00442 0.00000 0.34442 35 A19 -0.01425 -0.00942 -0.00002 0.34486 36 A20 -0.04419 0.01091 -0.00001 0.34515 37 A21 -0.02079 0.00119 0.00000 0.34598 38 A22 -0.01425 0.00942 -0.00033 0.36188 39 A23 -0.04419 -0.01091 0.00000 0.38571 40 A24 -0.02079 -0.00119 0.00000 0.40593 41 A25 0.10988 -0.00885 0.00000 0.42216 42 A26 0.00034 0.01358 -0.00074 0.45727 43 A27 0.04282 -0.01014 0.000001000.00000 44 A28 0.10988 0.00885 0.000001000.00000 45 A29 0.00034 -0.01358 0.000001000.00000 46 A30 0.04282 0.01014 0.000001000.00000 47 D1 0.01614 0.21516 0.000001000.00000 48 D2 0.00000 0.21824 0.000001000.00000 49 D3 0.00339 0.21088 0.000001000.00000 50 D4 0.00000 0.21207 0.000001000.00000 51 D5 -0.01614 0.21516 0.000001000.00000 52 D6 -0.01275 0.20780 0.000001000.00000 53 D7 0.01275 0.20780 0.000001000.00000 54 D8 -0.00339 0.21088 0.000001000.00000 55 D9 0.00000 0.20352 0.000001000.00000 56 D10 -0.00694 -0.08860 0.000001000.00000 57 D11 -0.00555 -0.08950 0.000001000.00000 58 D12 0.16388 -0.08271 0.000001000.00000 59 D13 0.16527 -0.08360 0.000001000.00000 60 D14 0.05429 -0.09638 0.000001000.00000 61 D15 0.05569 -0.09727 0.000001000.00000 62 D16 -0.05429 -0.09638 0.000001000.00000 63 D17 -0.05569 -0.09727 0.000001000.00000 64 D18 -0.16388 -0.08271 0.000001000.00000 65 D19 -0.16527 -0.08360 0.000001000.00000 66 D20 0.00694 -0.08860 0.000001000.00000 67 D21 0.00555 -0.08950 0.000001000.00000 68 D22 -0.00555 -0.08950 0.000001000.00000 69 D23 0.16527 -0.08360 0.000001000.00000 70 D24 -0.00694 -0.08860 0.000001000.00000 71 D25 0.16388 -0.08271 0.000001000.00000 72 D26 0.00555 -0.08950 0.000001000.00000 73 D27 -0.16527 -0.08360 0.000001000.00000 74 D28 0.00694 -0.08860 0.000001000.00000 75 D29 -0.16388 -0.08271 0.000001000.00000 76 D30 0.05569 -0.09727 0.000001000.00000 77 D31 0.05429 -0.09638 0.000001000.00000 78 D32 -0.05569 -0.09727 0.000001000.00000 79 D33 -0.05429 -0.09638 0.000001000.00000 80 D34 0.00000 0.20352 0.000001000.00000 81 D35 0.00339 0.21088 0.000001000.00000 82 D36 -0.01275 0.20780 0.000001000.00000 83 D37 -0.00339 0.21088 0.000001000.00000 84 D38 0.00000 0.21824 0.000001000.00000 85 D39 -0.01614 0.21516 0.000001000.00000 86 D40 0.01275 0.20780 0.000001000.00000 87 D41 0.01614 0.21516 0.000001000.00000 88 D42 0.00000 0.21207 0.000001000.00000 RFO step: Lambda0=5.836670175D-03 Lambda=-6.44032141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122571 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00001 0.00000 -0.00002 -0.00002 2.02994 R2 2.02938 -0.00001 0.00000 -0.00003 -0.00003 2.02935 R3 4.04453 0.00030 0.00000 0.00150 0.00141 4.04594 R4 2.61096 -0.00034 0.00000 -0.00066 -0.00057 2.61039 R5 2.02938 -0.00001 0.00000 -0.00003 -0.00003 2.02935 R6 2.02996 -0.00001 0.00000 -0.00002 -0.00002 2.02994 R7 2.61096 -0.00034 0.00000 -0.00065 -0.00057 2.61039 R8 2.03420 -0.00013 0.00000 -0.00006 -0.00006 2.03414 R9 2.61096 -0.00034 0.00000 -0.00065 -0.00057 2.61039 R10 2.03420 -0.00013 0.00000 -0.00006 -0.00006 2.03414 R11 2.61096 -0.00034 0.00000 -0.00066 -0.00057 2.61039 R12 2.02996 -0.00001 0.00000 -0.00002 -0.00002 2.02994 R13 2.02938 -0.00001 0.00000 -0.00003 -0.00003 2.02935 R14 2.02996 -0.00001 0.00000 -0.00002 -0.00002 2.02994 R15 2.02938 -0.00001 0.00000 -0.00003 -0.00003 2.02935 R16 4.04453 0.00030 0.00000 0.00150 0.00141 4.04594 A1 2.00242 0.00000 0.00000 -0.00019 -0.00019 2.00222 A2 1.59485 0.00000 0.00000 -0.00039 -0.00057 1.59429 A3 2.07451 -0.00002 0.00000 -0.00011 -0.00013 2.07439 A4 1.76175 0.00016 0.00000 0.00109 0.00122 1.76297 A5 2.08929 -0.00006 0.00000 -0.00025 -0.00023 2.08906 A6 1.80293 0.00002 0.00000 0.00036 0.00039 1.80331 A7 1.76175 0.00016 0.00000 0.00113 0.00122 1.76297 A8 1.59485 0.00000 0.00000 -0.00045 -0.00057 1.59429 A9 1.80293 0.00002 0.00000 0.00039 0.00039 1.80331 A10 2.00242 0.00000 0.00000 -0.00020 -0.00019 2.00222 A11 2.08929 -0.00006 0.00000 -0.00029 -0.00023 2.08906 A12 2.07451 -0.00002 0.00000 -0.00007 -0.00013 2.07439 A13 2.05118 -0.00016 0.00000 -0.00057 -0.00042 2.05076 A14 2.12185 0.00029 0.00000 0.00124 0.00098 2.12283 A15 2.05118 -0.00016 0.00000 -0.00055 -0.00042 2.05076 A16 2.05118 -0.00016 0.00000 -0.00055 -0.00042 2.05076 A17 2.12185 0.00029 0.00000 0.00124 0.00098 2.12283 A18 2.05118 -0.00016 0.00000 -0.00057 -0.00042 2.05076 A19 2.07451 -0.00002 0.00000 -0.00011 -0.00013 2.07439 A20 2.08929 -0.00006 0.00000 -0.00025 -0.00023 2.08906 A21 2.00242 0.00000 0.00000 -0.00019 -0.00019 2.00222 A22 2.07451 -0.00002 0.00000 -0.00007 -0.00013 2.07439 A23 2.08929 -0.00006 0.00000 -0.00029 -0.00023 2.08906 A24 2.00242 0.00000 0.00000 -0.00020 -0.00019 2.00222 A25 1.80293 0.00002 0.00000 0.00036 0.00039 1.80331 A26 1.59485 0.00000 0.00000 -0.00039 -0.00057 1.59429 A27 1.76175 0.00016 0.00000 0.00109 0.00122 1.76297 A28 1.80293 0.00002 0.00000 0.00039 0.00039 1.80331 A29 1.59485 0.00000 0.00000 -0.00045 -0.00057 1.59429 A30 1.76175 0.00016 0.00000 0.00113 0.00122 1.76297 D1 2.01625 0.00002 0.00000 0.00026 -0.00018 2.01606 D2 0.00000 0.00000 0.00000 0.00043 0.00000 0.00000 D3 -2.09650 0.00002 0.00000 0.00057 0.00023 -2.09627 D4 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 D5 -2.01625 -0.00002 0.00000 0.00059 0.00018 -2.01606 D6 2.17044 0.00000 0.00000 0.00073 0.00041 2.17086 D7 -2.17044 0.00000 0.00000 0.00009 -0.00041 -2.17086 D8 2.09650 -0.00002 0.00000 0.00026 -0.00023 2.09627 D9 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D10 -2.91716 0.00007 0.00000 0.00119 0.00115 -2.91600 D11 0.59565 0.00019 0.00000 0.00098 0.00086 0.59651 D12 -0.30238 -0.00011 0.00000 -0.00001 -0.00004 -0.30242 D13 -3.07276 0.00001 0.00000 -0.00022 -0.00034 -3.07310 D14 1.63605 0.00006 0.00000 0.00148 0.00164 1.63769 D15 -1.13432 0.00019 0.00000 0.00127 0.00134 -1.13298 D16 -1.63605 -0.00006 0.00000 -0.00186 -0.00164 -1.63769 D17 1.13432 -0.00019 0.00000 -0.00165 -0.00134 1.13298 D18 0.30238 0.00011 0.00000 -0.00032 0.00004 0.30242 D19 3.07276 -0.00001 0.00000 -0.00011 0.00034 3.07310 D20 2.91716 -0.00007 0.00000 -0.00154 -0.00115 2.91600 D21 -0.59565 -0.00019 0.00000 -0.00133 -0.00086 -0.59651 D22 -0.59565 -0.00019 0.00000 -0.00133 -0.00086 -0.59651 D23 3.07276 -0.00001 0.00000 -0.00011 0.00034 3.07310 D24 2.91716 -0.00007 0.00000 -0.00154 -0.00115 2.91600 D25 0.30238 0.00011 0.00000 -0.00032 0.00004 0.30242 D26 0.59565 0.00019 0.00000 0.00098 0.00086 0.59651 D27 -3.07276 0.00001 0.00000 -0.00022 -0.00034 -3.07310 D28 -2.91716 0.00007 0.00000 0.00119 0.00115 -2.91600 D29 -0.30238 -0.00011 0.00000 -0.00001 -0.00004 -0.30242 D30 1.13432 -0.00019 0.00000 -0.00165 -0.00134 1.13298 D31 -1.63605 -0.00006 0.00000 -0.00186 -0.00164 -1.63769 D32 -1.13432 0.00019 0.00000 0.00127 0.00134 -1.13298 D33 1.63605 0.00006 0.00000 0.00148 0.00164 1.63769 D34 0.00000 0.00000 0.00000 0.00040 0.00000 0.00000 D35 2.09650 -0.00002 0.00000 0.00026 -0.00023 2.09627 D36 -2.17044 0.00000 0.00000 0.00009 -0.00041 -2.17086 D37 -2.09650 0.00002 0.00000 0.00057 0.00023 -2.09627 D38 0.00000 0.00000 0.00000 0.00043 0.00000 0.00000 D39 2.01625 0.00002 0.00000 0.00026 -0.00018 2.01606 D40 2.17044 0.00000 0.00000 0.00073 0.00041 2.17086 D41 -2.01625 -0.00002 0.00000 0.00059 0.00018 -2.01606 D42 0.00000 0.00000 0.00000 0.00042 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.004310 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-3.161102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168625 -0.273248 0.001901 2 1 0 -0.035238 0.065164 1.000810 3 1 0 1.164789 -0.072894 -0.345583 4 6 0 -0.896767 1.386221 -0.831804 5 1 0 -0.104723 1.904515 -1.339020 6 1 0 -1.125739 1.763743 0.147456 7 6 0 -0.518149 -1.368908 -0.483922 8 1 0 -0.155857 -1.820189 -1.391539 9 6 0 -1.900324 0.783986 -1.565521 10 1 0 -1.713826 0.606524 -2.610702 11 6 0 -2.893919 0.039847 -0.959566 12 1 0 -3.243802 0.335857 0.011959 13 1 0 -3.622550 -0.467017 -1.564062 14 6 0 -1.828526 -1.619622 -0.125861 15 1 0 -2.153301 -1.362722 0.865313 16 1 0 -2.353037 -2.444426 -0.570625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074198 0.000000 3 H 1.073885 1.808839 0.000000 4 C 2.141019 2.417829 2.572050 0.000000 5 H 2.572050 2.977053 2.551221 1.073885 0.000000 6 H 2.417829 2.191478 2.977053 1.074198 1.808839 7 C 1.381359 2.119951 2.128631 2.802697 3.408433 8 H 2.107128 3.048350 2.427173 3.338160 3.725426 9 C 2.802697 3.252892 3.408433 1.381359 2.128631 10 H 3.338160 4.019172 3.725426 2.107128 2.427173 11 C 3.225155 3.466377 4.106433 2.411982 3.376475 12 H 3.466377 3.368380 4.441913 2.706247 3.760272 13 H 4.106433 4.441913 4.955667 3.376475 4.248519 14 C 2.411982 2.706247 3.376475 3.225155 4.106433 15 H 2.706247 2.558009 3.760272 3.466377 4.441913 16 H 3.376475 3.760272 4.248519 4.106433 4.955667 6 7 8 9 10 6 H 0.000000 7 C 3.252892 0.000000 8 H 4.019172 1.076419 0.000000 9 C 2.119951 2.777628 3.139294 0.000000 10 H 3.048350 3.139294 3.130904 1.076419 0.000000 11 C 2.706247 2.802697 3.338160 1.381359 2.107128 12 H 2.558009 3.252892 4.019172 2.119951 3.048350 13 H 3.760272 3.408433 3.725426 2.128631 2.427173 14 C 3.466377 1.381359 2.107128 2.802697 3.338160 15 H 3.368380 2.119951 3.048350 3.252892 4.019172 16 H 4.441913 2.128631 2.427173 3.408433 3.725426 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 H 1.073885 1.808839 0.000000 14 C 2.141019 2.417829 2.572050 0.000000 15 H 2.417829 2.191478 2.977053 1.074198 0.000000 16 H 2.572050 2.977053 2.551221 1.073885 1.808839 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 -1.205991 1.070510 0.178688 2 1 0 -1.279004 1.095739 1.250105 3 1 0 -2.124259 1.275610 -0.338948 4 6 0 -1.205991 -1.070510 0.178688 5 1 0 -2.124259 -1.275610 -0.338948 6 1 0 -1.279004 -1.095739 1.250105 7 6 0 0.000000 1.388814 -0.414963 8 1 0 0.000000 1.565452 -1.476790 9 6 0 0.000000 -1.388814 -0.414963 10 1 0 0.000000 -1.565452 -1.476790 11 6 0 1.205991 -1.070510 0.178688 12 1 0 1.279004 -1.095739 1.250105 13 1 0 2.124259 -1.275610 -0.338948 14 6 0 1.205991 1.070510 0.178688 15 1 0 1.279004 1.095739 1.250105 16 1 0 2.124259 1.275610 -0.338948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359541 3.7586690 2.3812125 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 228.8489006517 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) = -231.602799954 A.U. after 8 cycles Convg = 0.3632D-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 -0.000069433 0.000102694 -0.000232968 2 1 0.000078083 -0.000064853 0.000049009 3 1 0.000027279 -0.000061498 0.000014591 4 6 0.000134452 -0.000214880 -0.000073422 5 1 -0.000039323 0.000042242 -0.000037527 6 1 -0.000029604 0.000102883 -0.000035261 7 6 0.000114996 -0.000208019 0.000394529 8 1 -0.000034521 0.000046045 0.000054402 9 6 -0.000255308 0.000368773 0.000104753 10 1 -0.000002990 -0.000003068 0.000079077 11 6 0.000155164 -0.000200916 -0.000072097 12 1 -0.000081022 0.000068220 -0.000038550 13 1 -0.000021160 0.000054487 -0.000036365 14 6 -0.000048720 0.000116657 -0.000231643 15 1 0.000026665 -0.000099516 0.000045719 16 1 0.000045443 -0.000049253 0.000015753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394529 RMS 0.000127898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172014 RMS 0.000060579 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 --- 0.00583 0.01402 0.01489 0.01938 0.01981 Eigenvalues --- 0.03800 0.04006 0.04071 0.05256 0.05356 Eigenvalues --- 0.06276 0.06416 0.06589 0.06734 0.06766 Eigenvalues --- 0.07515 0.07852 0.08181 0.08279 0.08680 Eigenvalues --- 0.09475 0.09813 0.10017 0.14957 0.14980 Eigenvalues --- 0.15890 0.19237 0.20166 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34479 Eigenvalues --- 0.34512 0.34598 0.35622 0.38574 0.40597 Eigenvalues --- 0.42215 0.456571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 -0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01358 -0.00940 -0.01013 A5 A6 A7 A8 A9 1 0.01089 -0.00881 0.01013 -0.01358 0.00881 A10 A11 A12 A13 A14 1 -0.00119 -0.01089 0.00940 -0.00441 0.00000 A15 A16 A17 A18 A19 1 0.00441 0.00441 0.00000 -0.00441 -0.00940 A20 A21 A22 A23 A24 1 0.01089 0.00119 0.00940 -0.01089 -0.00119 A25 A26 A27 A28 A29 1 -0.00881 0.01358 -0.01013 0.00881 -0.01358 A30 D1 D2 D3 D4 1 0.01013 0.21515 0.21825 0.21092 0.21205 D5 D6 D7 D8 D9 1 0.21515 0.20782 0.20782 0.21092 0.20358 D10 D11 D12 D13 D14 1 -0.08855 -0.08945 -0.08271 -0.08360 -0.09635 D15 D16 D17 D18 D19 1 -0.09724 -0.09635 -0.09724 -0.08271 -0.08360 D20 D21 D22 D23 D24 1 -0.08855 -0.08945 -0.08945 -0.08360 -0.08855 D25 D26 D27 D28 D29 1 -0.08271 -0.08945 -0.08360 -0.08855 -0.08271 D30 D31 D32 D33 D34 1 -0.09724 -0.09635 -0.09724 -0.09635 0.20358 D35 D36 D37 D38 D39 1 0.21092 0.20782 0.21092 0.21825 0.21515 D40 D41 D42 1 0.20782 0.21515 0.21205 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00000 0.01402 3 R3 0.58291 0.00000 0.00018 0.01489 4 R4 -0.05315 -0.00301 -0.00010 0.01938 5 R5 -0.00409 0.00000 0.00000 0.01981 6 R6 -0.00301 0.00000 0.00005 0.03800 7 R7 -0.05315 0.00301 0.00000 0.04006 8 R8 0.00000 0.00000 0.00000 0.04071 9 R9 0.05315 0.00301 0.00000 0.05256 10 R10 0.00000 0.00000 0.00000 0.05356 11 R11 0.05315 -0.00301 0.00000 0.06276 12 R12 0.00301 0.00000 0.00000 0.06416 13 R13 0.00409 0.00000 0.00000 0.06589 14 R14 0.00301 0.00000 0.00000 0.06734 15 R15 0.00409 0.00000 0.00028 0.06766 16 R16 -0.58291 0.00000 -0.00005 0.07515 17 A1 0.02081 0.00119 0.00000 0.07852 18 A2 -0.00030 0.01358 0.00000 0.08181 19 A3 0.01427 -0.00940 0.00000 0.08279 20 A4 -0.04286 -0.01013 0.00000 0.08680 21 A5 0.04434 0.01089 -0.00010 0.09475 22 A6 -0.10992 -0.00881 0.00000 0.09813 23 A7 -0.04286 0.01013 0.00033 0.10017 24 A8 -0.00030 -0.01358 0.00000 0.14957 25 A9 -0.10992 0.00881 0.00000 0.14980 26 A10 0.02081 -0.00119 0.00000 0.15890 27 A11 0.04434 -0.01089 0.00000 0.19237 28 A12 0.01427 0.00940 0.00022 0.20166 29 A13 0.00684 -0.00441 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00684 0.00441 0.00000 0.34436 32 A16 0.00684 0.00441 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00684 -0.00441 0.00000 0.34442 35 A19 -0.01427 -0.00940 0.00002 0.34479 36 A20 -0.04434 0.01089 -0.00001 0.34512 37 A21 -0.02081 0.00119 0.00000 0.34598 38 A22 -0.01427 0.00940 -0.00015 0.35622 39 A23 -0.04434 -0.01089 0.00000 0.38574 40 A24 -0.02081 -0.00119 0.00000 0.40597 41 A25 0.10992 -0.00881 0.00000 0.42215 42 A26 0.00030 0.01358 -0.00008 0.45657 43 A27 0.04286 -0.01013 0.000001000.00000 44 A28 0.10992 0.00881 0.000001000.00000 45 A29 0.00030 -0.01358 0.000001000.00000 46 A30 0.04286 0.01013 0.000001000.00000 47 D1 0.01619 0.21515 0.000001000.00000 48 D2 0.00000 0.21825 0.000001000.00000 49 D3 0.00332 0.21092 0.000001000.00000 50 D4 0.00000 0.21205 0.000001000.00000 51 D5 -0.01619 0.21515 0.000001000.00000 52 D6 -0.01287 0.20782 0.000001000.00000 53 D7 0.01287 0.20782 0.000001000.00000 54 D8 -0.00332 0.21092 0.000001000.00000 55 D9 0.00000 0.20358 0.000001000.00000 56 D10 -0.00696 -0.08855 0.000001000.00000 57 D11 -0.00557 -0.08945 0.000001000.00000 58 D12 0.16383 -0.08271 0.000001000.00000 59 D13 0.16522 -0.08360 0.000001000.00000 60 D14 0.05422 -0.09635 0.000001000.00000 61 D15 0.05560 -0.09724 0.000001000.00000 62 D16 -0.05422 -0.09635 0.000001000.00000 63 D17 -0.05560 -0.09724 0.000001000.00000 64 D18 -0.16383 -0.08271 0.000001000.00000 65 D19 -0.16522 -0.08360 0.000001000.00000 66 D20 0.00696 -0.08855 0.000001000.00000 67 D21 0.00557 -0.08945 0.000001000.00000 68 D22 -0.00557 -0.08945 0.000001000.00000 69 D23 0.16522 -0.08360 0.000001000.00000 70 D24 -0.00696 -0.08855 0.000001000.00000 71 D25 0.16383 -0.08271 0.000001000.00000 72 D26 0.00557 -0.08945 0.000001000.00000 73 D27 -0.16522 -0.08360 0.000001000.00000 74 D28 0.00696 -0.08855 0.000001000.00000 75 D29 -0.16383 -0.08271 0.000001000.00000 76 D30 0.05560 -0.09724 0.000001000.00000 77 D31 0.05422 -0.09635 0.000001000.00000 78 D32 -0.05560 -0.09724 0.000001000.00000 79 D33 -0.05422 -0.09635 0.000001000.00000 80 D34 0.00000 0.20358 0.000001000.00000 81 D35 0.00332 0.21092 0.000001000.00000 82 D36 -0.01287 0.20782 0.000001000.00000 83 D37 -0.00332 0.21092 0.000001000.00000 84 D38 0.00000 0.21825 0.000001000.00000 85 D39 -0.01619 0.21515 0.000001000.00000 86 D40 0.01287 0.20782 0.000001000.00000 87 D41 0.01619 0.21515 0.000001000.00000 88 D42 0.00000 0.21205 0.000001000.00000 RFO step: Lambda0=5.833378572D-03 Lambda=-5.40163168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239292 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00001 0.00000 0.00014 0.00014 2.03008 R2 2.02935 0.00001 0.00000 0.00009 0.00009 2.02944 R3 4.04594 0.00014 0.00000 -0.00108 -0.00169 4.04425 R4 2.61039 -0.00003 0.00000 0.00046 0.00104 2.61143 R5 2.02935 0.00001 0.00000 0.00009 0.00009 2.02944 R6 2.02994 0.00001 0.00000 0.00014 0.00014 2.03008 R7 2.61039 -0.00003 0.00000 0.00054 0.00104 2.61143 R8 2.03414 -0.00008 0.00000 0.00003 0.00003 2.03417 R9 2.61039 -0.00003 0.00000 0.00054 0.00104 2.61143 R10 2.03414 -0.00008 0.00000 0.00003 0.00003 2.03417 R11 2.61039 -0.00003 0.00000 0.00046 0.00104 2.61143 R12 2.02994 0.00001 0.00000 0.00014 0.00014 2.03008 R13 2.02935 0.00001 0.00000 0.00009 0.00009 2.02944 R14 2.02994 0.00001 0.00000 0.00014 0.00014 2.03008 R15 2.02935 0.00001 0.00000 0.00009 0.00009 2.02944 R16 4.04594 0.00014 0.00000 -0.00108 -0.00169 4.04425 A1 2.00222 -0.00001 0.00000 -0.00070 -0.00070 2.00152 A2 1.59429 0.00002 0.00000 0.00071 -0.00042 1.59387 A3 2.07439 0.00000 0.00000 0.00009 -0.00001 2.07438 A4 1.76297 0.00008 0.00000 0.00077 0.00161 1.76457 A5 2.08906 -0.00004 0.00000 -0.00070 -0.00058 2.08848 A6 1.80331 0.00000 0.00000 0.00109 0.00127 1.80458 A7 1.76297 0.00008 0.00000 0.00104 0.00161 1.76457 A8 1.59429 0.00002 0.00000 0.00036 -0.00042 1.59387 A9 1.80331 0.00000 0.00000 0.00132 0.00127 1.80458 A10 2.00222 -0.00001 0.00000 -0.00073 -0.00070 2.00152 A11 2.08906 -0.00004 0.00000 -0.00098 -0.00058 2.08848 A12 2.07439 0.00000 0.00000 0.00034 -0.00001 2.07438 A13 2.05076 -0.00010 0.00000 -0.00092 0.00004 2.05080 A14 2.12283 0.00017 0.00000 0.00121 -0.00050 2.12233 A15 2.05076 -0.00010 0.00000 -0.00081 0.00004 2.05080 A16 2.05076 -0.00010 0.00000 -0.00081 0.00004 2.05080 A17 2.12283 0.00017 0.00000 0.00121 -0.00050 2.12233 A18 2.05076 -0.00010 0.00000 -0.00092 0.00004 2.05080 A19 2.07439 0.00000 0.00000 0.00009 -0.00001 2.07438 A20 2.08906 -0.00004 0.00000 -0.00070 -0.00058 2.08848 A21 2.00222 -0.00001 0.00000 -0.00070 -0.00070 2.00152 A22 2.07439 0.00000 0.00000 0.00034 -0.00001 2.07438 A23 2.08906 -0.00004 0.00000 -0.00098 -0.00058 2.08848 A24 2.00222 -0.00001 0.00000 -0.00073 -0.00070 2.00152 A25 1.80331 0.00000 0.00000 0.00109 0.00127 1.80458 A26 1.59429 0.00002 0.00000 0.00071 -0.00042 1.59387 A27 1.76297 0.00008 0.00000 0.00077 0.00161 1.76457 A28 1.80331 0.00000 0.00000 0.00132 0.00127 1.80458 A29 1.59429 0.00002 0.00000 0.00036 -0.00042 1.59387 A30 1.76297 0.00008 0.00000 0.00104 0.00161 1.76457 D1 2.01606 0.00001 0.00000 0.00229 -0.00063 2.01544 D2 0.00000 0.00000 0.00000 0.00284 0.00000 0.00000 D3 -2.09627 -0.00001 0.00000 0.00217 -0.00008 -2.09634 D4 0.00000 0.00000 0.00000 0.00276 0.00000 0.00000 D5 -2.01606 -0.00001 0.00000 0.00331 0.00063 -2.01544 D6 2.17086 -0.00001 0.00000 0.00264 0.00055 2.17141 D7 -2.17086 0.00001 0.00000 0.00277 -0.00055 -2.17141 D8 2.09627 0.00001 0.00000 0.00332 0.00008 2.09634 D9 0.00000 0.00000 0.00000 0.00265 0.00000 0.00000 D10 -2.91600 0.00004 0.00000 0.00165 0.00141 -2.91459 D11 0.59651 0.00013 0.00000 0.00343 0.00263 0.59914 D12 -0.30242 -0.00006 0.00000 -0.00127 -0.00146 -0.30388 D13 -3.07310 0.00002 0.00000 0.00051 -0.00024 -3.07334 D14 1.63769 0.00002 0.00000 0.00013 0.00116 1.63885 D15 -1.13298 0.00010 0.00000 0.00190 0.00238 -1.13061 D16 -1.63769 -0.00002 0.00000 -0.00263 -0.00116 -1.63885 D17 1.13298 -0.00010 0.00000 -0.00444 -0.00238 1.13061 D18 0.30242 0.00006 0.00000 -0.00088 0.00146 0.30388 D19 3.07310 -0.00002 0.00000 -0.00268 0.00024 3.07334 D20 2.91600 -0.00004 0.00000 -0.00396 -0.00141 2.91459 D21 -0.59651 -0.00013 0.00000 -0.00576 -0.00263 -0.59914 D22 -0.59651 -0.00013 0.00000 -0.00576 -0.00263 -0.59914 D23 3.07310 -0.00002 0.00000 -0.00268 0.00024 3.07334 D24 2.91600 -0.00004 0.00000 -0.00396 -0.00141 2.91459 D25 0.30242 0.00006 0.00000 -0.00088 0.00146 0.30388 D26 0.59651 0.00013 0.00000 0.00343 0.00263 0.59914 D27 -3.07310 0.00002 0.00000 0.00051 -0.00024 -3.07334 D28 -2.91600 0.00004 0.00000 0.00165 0.00141 -2.91459 D29 -0.30242 -0.00006 0.00000 -0.00127 -0.00146 -0.30388 D30 1.13298 -0.00010 0.00000 -0.00444 -0.00238 1.13061 D31 -1.63769 -0.00002 0.00000 -0.00263 -0.00116 -1.63885 D32 -1.13298 0.00010 0.00000 0.00190 0.00238 -1.13061 D33 1.63769 0.00002 0.00000 0.00013 0.00116 1.63885 D34 0.00000 0.00000 0.00000 0.00265 0.00000 0.00000 D35 2.09627 0.00001 0.00000 0.00332 0.00008 2.09634 D36 -2.17086 0.00001 0.00000 0.00277 -0.00055 -2.17141 D37 -2.09627 -0.00001 0.00000 0.00217 -0.00008 -2.09634 D38 0.00000 0.00000 0.00000 0.00284 0.00000 0.00000 D39 2.01606 0.00001 0.00000 0.00229 -0.00063 2.01544 D40 2.17086 -0.00001 0.00000 0.00264 0.00055 2.17141 D41 -2.01606 -0.00001 0.00000 0.00331 0.00063 -2.01544 D42 0.00000 0.00000 0.00000 0.00276 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005456 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-7.145508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168373 -0.272397 0.002770 2 1 0 -0.035361 0.066626 1.001578 3 1 0 1.165186 -0.073338 -0.343744 4 6 0 -0.896574 1.386380 -0.830587 5 1 0 -0.105577 1.906021 -1.338160 6 1 0 -1.124970 1.763817 0.148921 7 6 0 -0.517836 -1.369551 -0.482042 8 1 0 -0.154776 -1.822057 -1.388761 9 6 0 -1.901391 0.785492 -1.564720 10 1 0 -1.715797 0.609410 -2.610313 11 6 0 -2.894244 0.039657 -0.958382 12 1 0 -3.244284 0.335088 0.013345 13 1 0 -3.623700 -0.465710 -1.563221 14 6 0 -1.829296 -1.619120 -0.125025 15 1 0 -2.154674 -1.362102 0.866001 16 1 0 -2.352936 -2.445069 -0.568805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074272 0.000000 3 H 1.073933 1.808534 0.000000 4 C 2.140125 2.416664 2.572673 0.000000 5 H 2.572673 2.977024 2.553735 1.073933 0.000000 6 H 2.416664 2.189687 2.977024 1.074272 1.808534 7 C 1.381910 2.120499 2.128817 2.803583 3.410611 8 H 2.107660 3.048787 2.427423 3.340043 3.728746 9 C 2.803583 3.253417 3.410611 1.381910 2.128817 10 H 3.340043 4.020477 3.728746 2.107660 2.427423 11 C 3.225029 3.466321 4.107252 2.412608 3.377012 12 H 3.466321 3.368363 4.442719 2.707246 3.761100 13 H 4.107252 4.442719 4.957269 3.377012 4.248877 14 C 2.412608 2.707246 3.377012 3.225029 4.107252 15 H 2.707246 2.559519 3.761100 3.466321 4.442719 16 H 3.377012 3.761100 4.248877 4.107252 4.957269 6 7 8 9 10 6 H 0.000000 7 C 3.253417 0.000000 8 H 4.020477 1.076436 0.000000 9 C 2.120499 2.780401 3.143396 0.000000 10 H 3.048787 3.143396 3.137038 1.076436 0.000000 11 C 2.707246 2.803583 3.340043 1.381910 2.107660 12 H 2.559519 3.253417 4.020477 2.120499 3.048787 13 H 3.761100 3.410611 3.728746 2.128817 2.427423 14 C 3.466321 1.381910 2.107660 2.803583 3.340043 15 H 3.368363 2.120499 3.048787 3.253417 4.020477 16 H 4.442719 2.128817 2.427423 3.410611 3.728746 11 12 13 14 15 11 C 0.000000 12 H 1.074272 0.000000 13 H 1.073933 1.808534 0.000000 14 C 2.140125 2.416664 2.572673 0.000000 15 H 2.416664 2.189687 2.977024 1.074272 0.000000 16 H 2.572673 2.977024 2.553735 1.073933 1.808534 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 -1.206304 1.070062 0.178538 2 1 0 -1.279760 1.094843 1.250010 3 1 0 -2.124438 1.276868 -0.338757 4 6 0 -1.206304 -1.070062 0.178538 5 1 0 -2.124438 -1.276868 -0.338757 6 1 0 -1.279760 -1.094843 1.250010 7 6 0 0.000000 1.390201 -0.414771 8 1 0 0.000000 1.568519 -1.476334 9 6 0 0.000000 -1.390201 -0.414771 10 1 0 0.000000 -1.568519 -1.476334 11 6 0 1.206304 -1.070062 0.178538 12 1 0 1.279760 -1.094843 1.250010 13 1 0 2.124438 -1.276868 -0.338757 14 6 0 1.206304 1.070062 0.178538 15 1 0 1.279760 1.094843 1.250010 16 1 0 2.124438 1.276868 -0.338757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344678 3.7569830 2.3798890 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 228.7993670661 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) = -231.602800284 A.U. after 8 cycles Convg = 0.5148D-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 -0.000160106 -0.000268528 -0.000258257 2 1 0.000036512 -0.000116434 -0.000005875 3 1 -0.000011668 -0.000003822 -0.000043232 4 6 -0.000187870 -0.000225283 -0.000279984 5 1 0.000007916 -0.000034327 -0.000027907 6 1 -0.000069108 0.000048081 -0.000088526 7 6 -0.000228417 0.000288996 0.000525089 8 1 -0.000044168 0.000058349 0.000075531 9 6 -0.000095862 0.000082528 0.000628817 10 1 -0.000006556 -0.000000235 0.000104963 11 6 0.000302549 0.000105332 -0.000248611 12 1 -0.000011027 0.000087236 -0.000084811 13 1 0.000031241 -0.000018603 -0.000026415 14 6 0.000330313 0.000062086 -0.000226884 15 1 0.000094593 -0.000077279 -0.000002159 16 1 0.000011656 0.000011902 -0.000041740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628817 RMS 0.000180882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000476985 RMS 0.000117900 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 0.01400 0.01547 0.01748 0.01981 Eigenvalues --- 0.02645 0.04001 0.04072 0.05255 0.05354 Eigenvalues --- 0.06275 0.06421 0.06594 0.06735 0.07315 Eigenvalues --- 0.07549 0.07846 0.08183 0.08283 0.08687 Eigenvalues --- 0.09423 0.09826 0.10304 0.14950 0.14973 Eigenvalues --- 0.15910 0.19246 0.20341 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34495 Eigenvalues --- 0.34528 0.34598 0.35621 0.38579 0.40599 Eigenvalues --- 0.42211 0.465331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 -0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01357 -0.00938 -0.01011 A5 A6 A7 A8 A9 1 0.01085 -0.00878 0.01011 -0.01357 0.00878 A10 A11 A12 A13 A14 1 -0.00119 -0.01085 0.00938 -0.00443 0.00000 A15 A16 A17 A18 A19 1 0.00443 0.00443 0.00000 -0.00443 -0.00938 A20 A21 A22 A23 A24 1 0.01085 0.00119 0.00938 -0.01085 -0.00119 A25 A26 A27 A28 A29 1 -0.00878 0.01357 -0.01011 0.00878 -0.01357 A30 D1 D2 D3 D4 1 0.01011 0.21512 0.21824 0.21094 0.21200 D5 D6 D7 D8 D9 1 0.21512 0.20782 0.20782 0.21094 0.20364 D10 D11 D12 D13 D14 1 -0.08853 -0.08943 -0.08275 -0.08365 -0.09634 D15 D16 D17 D18 D19 1 -0.09724 -0.09634 -0.09724 -0.08275 -0.08365 D20 D21 D22 D23 D24 1 -0.08853 -0.08943 -0.08943 -0.08365 -0.08853 D25 D26 D27 D28 D29 1 -0.08275 -0.08943 -0.08365 -0.08853 -0.08275 D30 D31 D32 D33 D34 1 -0.09724 -0.09634 -0.09724 -0.09634 0.20364 D35 D36 D37 D38 D39 1 0.21094 0.20782 0.21094 0.21824 0.21512 D40 D41 D42 1 0.20782 0.21512 0.21200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00000 0.01400 3 R3 0.58298 0.00000 -0.00003 0.01547 4 R4 -0.05314 -0.00301 -0.00005 0.01748 5 R5 -0.00409 0.00000 0.00000 0.01981 6 R6 -0.00301 0.00000 0.00011 0.02645 7 R7 -0.05314 0.00301 0.00000 0.04001 8 R8 0.00000 0.00000 0.00000 0.04072 9 R9 0.05314 0.00301 0.00000 0.05255 10 R10 0.00000 0.00000 0.00000 0.05354 11 R11 0.05314 -0.00301 0.00000 0.06275 12 R12 0.00301 0.00000 0.00000 0.06421 13 R13 0.00409 0.00000 0.00000 0.06594 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00409 0.00000 -0.00003 0.07315 16 R16 -0.58298 0.00000 -0.00004 0.07549 17 A1 0.02090 0.00119 0.00000 0.07846 18 A2 -0.00029 0.01357 0.00000 0.08183 19 A3 0.01436 -0.00938 0.00000 0.08283 20 A4 -0.04292 -0.01011 0.00000 0.08687 21 A5 0.04459 0.01085 0.00001 0.09423 22 A6 -0.10990 -0.00878 0.00000 0.09826 23 A7 -0.04292 0.01011 0.00019 0.10304 24 A8 -0.00029 -0.01357 0.00000 0.14950 25 A9 -0.10990 0.00878 0.00000 0.14973 26 A10 0.02090 -0.00119 0.00000 0.15910 27 A11 0.04459 -0.01085 0.00000 0.19246 28 A12 0.01436 0.00938 0.00052 0.20341 29 A13 0.00680 -0.00443 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00680 0.00443 0.00000 0.34436 32 A16 0.00680 0.00443 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00680 -0.00443 0.00000 0.34442 35 A19 -0.01436 -0.00938 -0.00005 0.34495 36 A20 -0.04459 0.01085 0.00007 0.34528 37 A21 -0.02090 0.00119 0.00000 0.34598 38 A22 -0.01436 0.00938 -0.00022 0.35621 39 A23 -0.04459 -0.01085 0.00000 0.38579 40 A24 -0.02090 -0.00119 0.00000 0.40599 41 A25 0.10990 -0.00878 0.00000 0.42211 42 A26 0.00029 0.01357 -0.00092 0.46533 43 A27 0.04292 -0.01011 0.000001000.00000 44 A28 0.10990 0.00878 0.000001000.00000 45 A29 0.00029 -0.01357 0.000001000.00000 46 A30 0.04292 0.01011 0.000001000.00000 47 D1 0.01627 0.21512 0.000001000.00000 48 D2 0.00000 0.21824 0.000001000.00000 49 D3 0.00324 0.21094 0.000001000.00000 50 D4 0.00000 0.21200 0.000001000.00000 51 D5 -0.01627 0.21512 0.000001000.00000 52 D6 -0.01302 0.20782 0.000001000.00000 53 D7 0.01302 0.20782 0.000001000.00000 54 D8 -0.00324 0.21094 0.000001000.00000 55 D9 0.00000 0.20364 0.000001000.00000 56 D10 -0.00695 -0.08853 0.000001000.00000 57 D11 -0.00557 -0.08943 0.000001000.00000 58 D12 0.16374 -0.08275 0.000001000.00000 59 D13 0.16512 -0.08365 0.000001000.00000 60 D14 0.05418 -0.09634 0.000001000.00000 61 D15 0.05556 -0.09724 0.000001000.00000 62 D16 -0.05418 -0.09634 0.000001000.00000 63 D17 -0.05556 -0.09724 0.000001000.00000 64 D18 -0.16374 -0.08275 0.000001000.00000 65 D19 -0.16512 -0.08365 0.000001000.00000 66 D20 0.00695 -0.08853 0.000001000.00000 67 D21 0.00557 -0.08943 0.000001000.00000 68 D22 -0.00557 -0.08943 0.000001000.00000 69 D23 0.16512 -0.08365 0.000001000.00000 70 D24 -0.00695 -0.08853 0.000001000.00000 71 D25 0.16374 -0.08275 0.000001000.00000 72 D26 0.00557 -0.08943 0.000001000.00000 73 D27 -0.16512 -0.08365 0.000001000.00000 74 D28 0.00695 -0.08853 0.000001000.00000 75 D29 -0.16374 -0.08275 0.000001000.00000 76 D30 0.05556 -0.09724 0.000001000.00000 77 D31 0.05418 -0.09634 0.000001000.00000 78 D32 -0.05556 -0.09724 0.000001000.00000 79 D33 -0.05418 -0.09634 0.000001000.00000 80 D34 0.00000 0.20364 0.000001000.00000 81 D35 0.00324 0.21094 0.000001000.00000 82 D36 -0.01302 0.20782 0.000001000.00000 83 D37 -0.00324 0.21094 0.000001000.00000 84 D38 0.00000 0.21824 0.000001000.00000 85 D39 -0.01627 0.21512 0.000001000.00000 86 D40 0.01302 0.20782 0.000001000.00000 87 D41 0.01627 0.21512 0.000001000.00000 88 D42 0.00000 0.21200 0.000001000.00000 RFO step: Lambda0=5.831903746D-03 Lambda=-4.35038037D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116998 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00005 0.00000 -0.00007 -0.00007 2.03001 R2 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R3 4.04425 0.00003 0.00000 -0.00062 -0.00080 4.04345 R4 2.61143 -0.00048 0.00000 -0.00091 -0.00074 2.61070 R5 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R6 2.03008 -0.00005 0.00000 -0.00007 -0.00007 2.03001 R7 2.61143 -0.00048 0.00000 -0.00088 -0.00074 2.61070 R8 2.03417 -0.00010 0.00000 -0.00015 -0.00015 2.03401 R9 2.61143 -0.00048 0.00000 -0.00088 -0.00074 2.61070 R10 2.03417 -0.00010 0.00000 -0.00015 -0.00015 2.03401 R11 2.61143 -0.00048 0.00000 -0.00091 -0.00074 2.61070 R12 2.03008 -0.00005 0.00000 -0.00007 -0.00007 2.03001 R13 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R14 2.03008 -0.00005 0.00000 -0.00007 -0.00007 2.03001 R15 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R16 4.04425 0.00003 0.00000 -0.00062 -0.00080 4.04345 A1 2.00152 0.00001 0.00000 0.00008 0.00008 2.00160 A2 1.59387 0.00009 0.00000 0.00125 0.00091 1.59478 A3 2.07438 -0.00003 0.00000 -0.00012 -0.00015 2.07423 A4 1.76457 0.00001 0.00000 -0.00044 -0.00019 1.76438 A5 2.08848 0.00000 0.00000 -0.00024 -0.00021 2.08827 A6 1.80458 -0.00006 0.00000 -0.00017 -0.00011 1.80447 A7 1.76457 0.00001 0.00000 -0.00036 -0.00019 1.76438 A8 1.59387 0.00009 0.00000 0.00114 0.00091 1.59478 A9 1.80458 -0.00006 0.00000 -0.00010 -0.00011 1.80447 A10 2.00152 0.00001 0.00000 0.00007 0.00008 2.00160 A11 2.08848 0.00000 0.00000 -0.00033 -0.00021 2.08827 A12 2.07438 -0.00003 0.00000 -0.00005 -0.00015 2.07423 A13 2.05080 -0.00012 0.00000 -0.00092 -0.00063 2.05017 A14 2.12233 0.00024 0.00000 0.00144 0.00094 2.12327 A15 2.05080 -0.00012 0.00000 -0.00088 -0.00063 2.05017 A16 2.05080 -0.00012 0.00000 -0.00088 -0.00063 2.05017 A17 2.12233 0.00024 0.00000 0.00144 0.00094 2.12327 A18 2.05080 -0.00012 0.00000 -0.00092 -0.00063 2.05017 A19 2.07438 -0.00003 0.00000 -0.00012 -0.00015 2.07423 A20 2.08848 0.00000 0.00000 -0.00024 -0.00021 2.08827 A21 2.00152 0.00001 0.00000 0.00008 0.00008 2.00160 A22 2.07438 -0.00003 0.00000 -0.00005 -0.00015 2.07423 A23 2.08848 0.00000 0.00000 -0.00033 -0.00021 2.08827 A24 2.00152 0.00001 0.00000 0.00007 0.00008 2.00160 A25 1.80458 -0.00006 0.00000 -0.00017 -0.00011 1.80447 A26 1.59387 0.00009 0.00000 0.00125 0.00091 1.59478 A27 1.76457 0.00001 0.00000 -0.00044 -0.00019 1.76438 A28 1.80458 -0.00006 0.00000 -0.00010 -0.00011 1.80447 A29 1.59387 0.00009 0.00000 0.00114 0.00091 1.59478 A30 1.76457 0.00001 0.00000 -0.00036 -0.00019 1.76438 D1 2.01544 0.00004 0.00000 0.00113 0.00027 2.01570 D2 0.00000 0.00000 0.00000 0.00084 0.00000 0.00000 D3 -2.09634 0.00002 0.00000 0.00058 -0.00009 -2.09643 D4 0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 D5 -2.01544 -0.00004 0.00000 0.00053 -0.00027 -2.01570 D6 2.17141 -0.00002 0.00000 0.00026 -0.00036 2.17105 D7 -2.17141 0.00002 0.00000 0.00134 0.00036 -2.17105 D8 2.09634 -0.00002 0.00000 0.00105 0.00009 2.09643 D9 0.00000 0.00000 0.00000 0.00079 0.00000 0.00000 D10 -2.91459 0.00003 0.00000 0.00020 0.00013 -2.91446 D11 0.59914 0.00007 0.00000 0.00149 0.00125 0.60039 D12 -0.30388 0.00000 0.00000 -0.00036 -0.00041 -0.30430 D13 -3.07334 0.00004 0.00000 0.00093 0.00070 -3.07264 D14 1.63885 -0.00003 0.00000 -0.00114 -0.00083 1.63802 D15 -1.13061 0.00001 0.00000 0.00014 0.00028 -1.13032 D16 -1.63885 0.00003 0.00000 0.00040 0.00083 -1.63802 D17 1.13061 -0.00001 0.00000 -0.00090 -0.00028 1.13032 D18 0.30388 0.00000 0.00000 -0.00028 0.00041 0.30430 D19 3.07334 -0.00004 0.00000 -0.00157 -0.00070 3.07264 D20 2.91459 -0.00003 0.00000 -0.00089 -0.00013 2.91446 D21 -0.59914 -0.00007 0.00000 -0.00218 -0.00125 -0.60039 D22 -0.59914 -0.00007 0.00000 -0.00218 -0.00125 -0.60039 D23 3.07334 -0.00004 0.00000 -0.00157 -0.00070 3.07264 D24 2.91459 -0.00003 0.00000 -0.00089 -0.00013 2.91446 D25 0.30388 0.00000 0.00000 -0.00028 0.00041 0.30430 D26 0.59914 0.00007 0.00000 0.00149 0.00125 0.60039 D27 -3.07334 0.00004 0.00000 0.00093 0.00070 -3.07264 D28 -2.91459 0.00003 0.00000 0.00020 0.00013 -2.91446 D29 -0.30388 0.00000 0.00000 -0.00036 -0.00041 -0.30430 D30 1.13061 -0.00001 0.00000 -0.00090 -0.00028 1.13032 D31 -1.63885 0.00003 0.00000 0.00040 0.00083 -1.63802 D32 -1.13061 0.00001 0.00000 0.00014 0.00028 -1.13032 D33 1.63885 -0.00003 0.00000 -0.00114 -0.00083 1.63802 D34 0.00000 0.00000 0.00000 0.00079 0.00000 0.00000 D35 2.09634 -0.00002 0.00000 0.00105 0.00009 2.09643 D36 -2.17141 0.00002 0.00000 0.00134 0.00036 -2.17105 D37 -2.09634 0.00002 0.00000 0.00058 -0.00009 -2.09643 D38 0.00000 0.00000 0.00000 0.00084 0.00000 0.00000 D39 2.01544 0.00004 0.00000 0.00113 0.00027 2.01570 D40 2.17141 -0.00002 0.00000 0.00026 -0.00036 2.17105 D41 -2.01544 -0.00004 0.00000 0.00053 -0.00027 -2.01570 D42 0.00000 0.00000 0.00000 0.00082 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002944 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.001758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168132 -0.272113 0.003097 2 1 0 -0.034590 0.066458 1.002222 3 1 0 1.164726 -0.073349 -0.344244 4 6 0 -0.896603 1.386333 -0.830095 5 1 0 -0.105625 1.905367 -1.338336 6 1 0 -1.124960 1.764834 0.148970 7 6 0 -0.518365 -1.368852 -0.481138 8 1 0 -0.155761 -1.820639 -1.388302 9 6 0 -1.901469 0.785489 -1.563464 10 1 0 -1.715379 0.608642 -2.608755 11 6 0 -2.894233 0.039637 -0.957887 12 1 0 -3.245232 0.335459 0.013332 13 1 0 -3.623063 -0.465903 -1.563353 14 6 0 -1.829498 -1.618809 -0.124695 15 1 0 -2.154862 -1.362916 0.866584 16 1 0 -2.352711 -2.444619 -0.569261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074233 0.000000 3 H 1.073943 1.808556 0.000000 4 C 2.139699 2.417130 2.572120 0.000000 5 H 2.572120 2.977388 2.552906 1.073943 0.000000 6 H 2.417130 2.191215 2.977388 1.074233 1.808556 7 C 1.381521 2.120026 2.128348 2.802835 3.409641 8 H 2.106853 3.048019 2.426266 3.338430 3.726678 9 C 2.802835 3.253457 3.409641 1.381521 2.128348 10 H 3.338430 4.019722 3.726678 2.106853 2.426266 11 C 3.224711 3.467031 4.106638 2.412560 3.376689 12 H 3.467031 3.370235 4.443278 2.707722 3.761483 13 H 4.106638 4.443278 4.956133 3.376689 4.248049 14 C 2.412560 2.707722 3.376689 3.224711 4.106638 15 H 2.707722 2.560676 3.761483 3.467031 4.443278 16 H 3.376689 3.761483 4.248049 4.106638 4.956133 6 7 8 9 10 6 H 0.000000 7 C 3.253457 0.000000 8 H 4.019722 1.076354 0.000000 9 C 2.120026 2.779495 3.141668 0.000000 10 H 3.048019 3.141668 3.134217 1.076354 0.000000 11 C 2.707722 2.802835 3.338430 1.381521 2.106853 12 H 2.560676 3.253457 4.019722 2.120026 3.048019 13 H 3.761483 3.409641 3.726678 2.128348 2.426266 14 C 3.467031 1.381521 2.106853 2.802835 3.338430 15 H 3.370235 2.120026 3.048019 3.253457 4.019722 16 H 4.443278 2.128348 2.426266 3.409641 3.726678 11 12 13 14 15 11 C 0.000000 12 H 1.074233 0.000000 13 H 1.073943 1.808556 0.000000 14 C 2.139699 2.417130 2.572120 0.000000 15 H 2.417130 2.191215 2.977388 1.074233 0.000000 16 H 2.572120 2.977388 2.552906 1.073943 1.808556 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 -1.206280 1.069850 0.178398 2 1 0 -1.280338 1.095608 1.249766 3 1 0 -2.124025 1.276453 -0.339688 4 6 0 -1.206280 -1.069850 0.178398 5 1 0 -2.124025 -1.276453 -0.339688 6 1 0 -1.280338 -1.095608 1.249766 7 6 0 0.000000 1.389747 -0.414184 8 1 0 0.000000 1.567109 -1.475825 9 6 0 0.000000 -1.389747 -0.414184 10 1 0 0.000000 -1.567109 -1.475825 11 6 0 1.206280 -1.069850 0.178398 12 1 0 1.280338 -1.095608 1.249766 13 1 0 2.124025 -1.276453 -0.339688 14 6 0 1.206280 1.069850 0.178398 15 1 0 1.280338 1.095608 1.249766 16 1 0 2.124025 1.276453 -0.339688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353182 3.7590931 2.3805891 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 228.8388766103 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) = -231.602802264 A.U. after 8 cycles Convg = 0.3101D-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 0.000001276 -0.000055690 -0.000050026 2 1 0.000020758 -0.000026122 0.000018910 3 1 -0.000013595 0.000004238 -0.000020098 4 6 -0.000022927 -0.000017991 -0.000068966 5 1 0.000004195 -0.000023472 -0.000006177 6 1 -0.000017000 0.000032691 -0.000010637 7 6 -0.000038757 0.000045410 0.000127303 8 1 0.000003545 -0.000005944 0.000007219 9 6 -0.000033869 0.000037797 0.000131128 10 1 -0.000005593 0.000008291 0.000000068 11 6 0.000031191 0.000018493 -0.000065504 12 1 -0.000022976 0.000028663 -0.000011020 13 1 0.000020682 -0.000012358 -0.000005122 14 6 0.000055394 -0.000019206 -0.000046564 15 1 0.000014783 -0.000030150 0.000018528 16 1 0.000002892 0.000015352 -0.000019043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131128 RMS 0.000038317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073453 RMS 0.000023762 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 0.01247 0.01400 0.01746 0.01982 Eigenvalues --- 0.02719 0.04003 0.04073 0.05259 0.05354 Eigenvalues --- 0.06274 0.06421 0.06596 0.06738 0.07304 Eigenvalues --- 0.07585 0.07848 0.08182 0.08281 0.08683 Eigenvalues --- 0.09373 0.09824 0.09862 0.14947 0.14970 Eigenvalues --- 0.15907 0.19251 0.20690 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34501 Eigenvalues --- 0.34561 0.34598 0.35748 0.38576 0.40602 Eigenvalues --- 0.42212 0.476921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 -0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01356 -0.00938 -0.01011 A5 A6 A7 A8 A9 1 0.01086 -0.00877 0.01011 -0.01357 0.00877 A10 A11 A12 A13 A14 1 -0.00119 -0.01086 0.00938 -0.00444 0.00000 A15 A16 A17 A18 A19 1 0.00444 0.00444 0.00000 -0.00444 -0.00938 A20 A21 A22 A23 A24 1 0.01086 0.00119 0.00938 -0.01086 -0.00119 A25 A26 A27 A28 A29 1 -0.00877 0.01356 -0.01011 0.00877 -0.01357 A30 D1 D2 D3 D4 1 0.01011 0.21512 0.21823 0.21093 0.21201 D5 D6 D7 D8 D9 1 0.21512 0.20782 0.20782 0.21093 0.20363 D10 D11 D12 D13 D14 1 -0.08854 -0.08945 -0.08275 -0.08365 -0.09634 D15 D16 D17 D18 D19 1 -0.09724 -0.09634 -0.09724 -0.08275 -0.08365 D20 D21 D22 D23 D24 1 -0.08854 -0.08945 -0.08945 -0.08365 -0.08854 D25 D26 D27 D28 D29 1 -0.08275 -0.08945 -0.08365 -0.08854 -0.08275 D30 D31 D32 D33 D34 1 -0.09724 -0.09634 -0.09724 -0.09634 0.20363 D35 D36 D37 D38 D39 1 0.21093 0.20782 0.21093 0.21823 0.21512 D40 D41 D42 1 0.20782 0.21512 0.21201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00003 0.01247 3 R3 0.58300 0.00000 0.00000 0.01400 4 R4 -0.05313 -0.00301 0.00002 0.01746 5 R5 -0.00409 0.00000 0.00000 0.01982 6 R6 -0.00301 0.00000 0.00008 0.02719 7 R7 -0.05313 0.00301 0.00000 0.04003 8 R8 0.00000 0.00000 0.00000 0.04073 9 R9 0.05313 0.00301 0.00000 0.05259 10 R10 0.00000 0.00000 0.00000 0.05354 11 R11 0.05313 -0.00301 0.00000 0.06274 12 R12 0.00301 0.00000 0.00000 0.06421 13 R13 0.00409 0.00000 0.00000 0.06596 14 R14 0.00301 0.00000 0.00000 0.06738 15 R15 0.00409 0.00000 0.00004 0.07304 16 R16 -0.58300 0.00000 -0.00001 0.07585 17 A1 0.02093 0.00119 0.00000 0.07848 18 A2 -0.00025 0.01356 0.00000 0.08182 19 A3 0.01443 -0.00938 0.00000 0.08281 20 A4 -0.04296 -0.01011 0.00000 0.08683 21 A5 0.04459 0.01086 -0.00001 0.09373 22 A6 -0.10993 -0.00877 0.00000 0.09824 23 A7 -0.04296 0.01011 0.00009 0.09862 24 A8 -0.00025 -0.01357 0.00000 0.14947 25 A9 -0.10993 0.00877 0.00000 0.14970 26 A10 0.02093 -0.00119 0.00000 0.15907 27 A11 0.04459 -0.01086 0.00000 0.19251 28 A12 0.01443 0.00938 0.00012 0.20690 29 A13 0.00678 -0.00444 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00678 0.00444 0.00000 0.34436 32 A16 0.00678 0.00444 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00678 -0.00444 0.00000 0.34442 35 A19 -0.01443 -0.00938 0.00000 0.34501 36 A20 -0.04459 0.01086 0.00001 0.34561 37 A21 -0.02093 0.00119 0.00000 0.34598 38 A22 -0.01443 0.00938 -0.00002 0.35748 39 A23 -0.04459 -0.01086 0.00000 0.38576 40 A24 -0.02093 -0.00119 0.00000 0.40602 41 A25 0.10993 -0.00877 0.00000 0.42212 42 A26 0.00025 0.01356 -0.00013 0.47692 43 A27 0.04296 -0.01011 0.000001000.00000 44 A28 0.10993 0.00877 0.000001000.00000 45 A29 0.00025 -0.01357 0.000001000.00000 46 A30 0.04296 0.01011 0.000001000.00000 47 D1 0.01627 0.21512 0.000001000.00000 48 D2 0.00000 0.21823 0.000001000.00000 49 D3 0.00327 0.21093 0.000001000.00000 50 D4 0.00000 0.21201 0.000001000.00000 51 D5 -0.01627 0.21512 0.000001000.00000 52 D6 -0.01299 0.20782 0.000001000.00000 53 D7 0.01299 0.20782 0.000001000.00000 54 D8 -0.00327 0.21093 0.000001000.00000 55 D9 0.00000 0.20363 0.000001000.00000 56 D10 -0.00696 -0.08854 0.000001000.00000 57 D11 -0.00558 -0.08945 0.000001000.00000 58 D12 0.16372 -0.08275 0.000001000.00000 59 D13 0.16510 -0.08365 0.000001000.00000 60 D14 0.05413 -0.09634 0.000001000.00000 61 D15 0.05551 -0.09724 0.000001000.00000 62 D16 -0.05413 -0.09634 0.000001000.00000 63 D17 -0.05551 -0.09724 0.000001000.00000 64 D18 -0.16372 -0.08275 0.000001000.00000 65 D19 -0.16510 -0.08365 0.000001000.00000 66 D20 0.00696 -0.08854 0.000001000.00000 67 D21 0.00558 -0.08945 0.000001000.00000 68 D22 -0.00558 -0.08945 0.000001000.00000 69 D23 0.16510 -0.08365 0.000001000.00000 70 D24 -0.00696 -0.08854 0.000001000.00000 71 D25 0.16372 -0.08275 0.000001000.00000 72 D26 0.00558 -0.08945 0.000001000.00000 73 D27 -0.16510 -0.08365 0.000001000.00000 74 D28 0.00696 -0.08854 0.000001000.00000 75 D29 -0.16372 -0.08275 0.000001000.00000 76 D30 0.05551 -0.09724 0.000001000.00000 77 D31 0.05413 -0.09634 0.000001000.00000 78 D32 -0.05551 -0.09724 0.000001000.00000 79 D33 -0.05413 -0.09634 0.000001000.00000 80 D34 0.00000 0.20363 0.000001000.00000 81 D35 0.00327 0.21093 0.000001000.00000 82 D36 -0.01299 0.20782 0.000001000.00000 83 D37 -0.00327 0.21093 0.000001000.00000 84 D38 0.00000 0.21823 0.000001000.00000 85 D39 -0.01627 0.21512 0.000001000.00000 86 D40 0.01299 0.20782 0.000001000.00000 87 D41 0.01627 0.21512 0.000001000.00000 88 D42 0.00000 0.21201 0.000001000.00000 RFO step: Lambda0=5.832256522D-03 Lambda=-5.77485051D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215858 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R2 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R3 4.04345 0.00005 0.00000 0.00042 -0.00032 4.04313 R4 2.61070 -0.00006 0.00000 -0.00003 0.00067 2.61136 R5 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R6 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R7 2.61070 -0.00006 0.00000 0.00006 0.00067 2.61136 R8 2.03401 0.00000 0.00000 0.00009 0.00009 2.03410 R9 2.61070 -0.00006 0.00000 0.00006 0.00067 2.61136 R10 2.03401 0.00000 0.00000 0.00009 0.00009 2.03410 R11 2.61070 -0.00006 0.00000 -0.00003 0.00067 2.61136 R12 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R13 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R14 2.03001 0.00001 0.00000 0.00007 0.00007 2.03007 R15 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R16 4.04345 0.00005 0.00000 0.00042 -0.00032 4.04313 A1 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A2 1.59478 0.00003 0.00000 0.00083 -0.00055 1.59423 A3 2.07423 0.00000 0.00000 0.00010 -0.00002 2.07421 A4 1.76438 0.00000 0.00000 -0.00075 0.00026 1.76464 A5 2.08827 0.00000 0.00000 -0.00008 0.00007 2.08834 A6 1.80447 -0.00002 0.00000 -0.00017 0.00006 1.80453 A7 1.76438 0.00000 0.00000 -0.00043 0.00026 1.76464 A8 1.59478 0.00003 0.00000 0.00040 -0.00055 1.59423 A9 1.80447 -0.00002 0.00000 0.00011 0.00006 1.80453 A10 2.00160 0.00000 0.00000 0.00001 0.00005 2.00165 A11 2.08827 0.00000 0.00000 -0.00042 0.00007 2.08834 A12 2.07423 0.00000 0.00000 0.00040 -0.00002 2.07421 A13 2.05017 -0.00004 0.00000 -0.00050 0.00068 2.05085 A14 2.12327 0.00007 0.00000 0.00061 -0.00146 2.12181 A15 2.05017 -0.00004 0.00000 -0.00036 0.00068 2.05085 A16 2.05017 -0.00004 0.00000 -0.00036 0.00068 2.05085 A17 2.12327 0.00007 0.00000 0.00061 -0.00146 2.12181 A18 2.05017 -0.00004 0.00000 -0.00050 0.00068 2.05085 A19 2.07423 0.00000 0.00000 0.00010 -0.00002 2.07421 A20 2.08827 0.00000 0.00000 -0.00008 0.00007 2.08834 A21 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A22 2.07423 0.00000 0.00000 0.00040 -0.00002 2.07421 A23 2.08827 0.00000 0.00000 -0.00042 0.00007 2.08834 A24 2.00160 0.00000 0.00000 0.00001 0.00005 2.00165 A25 1.80447 -0.00002 0.00000 -0.00017 0.00006 1.80453 A26 1.59478 0.00003 0.00000 0.00083 -0.00055 1.59423 A27 1.76438 0.00000 0.00000 -0.00075 0.00026 1.76464 A28 1.80447 -0.00002 0.00000 0.00011 0.00006 1.80453 A29 1.59478 0.00003 0.00000 0.00040 -0.00055 1.59423 A30 1.76438 0.00000 0.00000 -0.00043 0.00026 1.76464 D1 2.01570 0.00001 0.00000 0.00350 -0.00004 2.01566 D2 0.00000 0.00000 0.00000 0.00345 0.00000 0.00000 D3 -2.09643 0.00000 0.00000 0.00290 0.00017 -2.09626 D4 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000 D5 -2.01570 -0.00001 0.00000 0.00330 0.00004 -2.01566 D6 2.17105 -0.00001 0.00000 0.00275 0.00021 2.17126 D7 -2.17105 0.00001 0.00000 0.00382 -0.00021 -2.17126 D8 2.09643 0.00000 0.00000 0.00377 -0.00017 2.09626 D9 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D10 -2.91446 0.00001 0.00000 -0.00116 -0.00145 -2.91590 D11 0.60039 0.00003 0.00000 -0.00034 -0.00130 0.59909 D12 -0.30430 0.00001 0.00000 -0.00099 -0.00123 -0.30553 D13 -3.07264 0.00002 0.00000 -0.00017 -0.00108 -3.07372 D14 1.63802 -0.00001 0.00000 -0.00208 -0.00083 1.63719 D15 -1.13032 0.00001 0.00000 -0.00126 -0.00068 -1.13100 D16 -1.63802 0.00001 0.00000 -0.00096 0.00083 -1.63719 D17 1.13032 -0.00001 0.00000 -0.00182 0.00068 1.13100 D18 0.30430 -0.00001 0.00000 -0.00162 0.00123 0.30553 D19 3.07264 -0.00002 0.00000 -0.00247 0.00108 3.07372 D20 2.91446 -0.00001 0.00000 -0.00164 0.00145 2.91590 D21 -0.60039 -0.00003 0.00000 -0.00249 0.00130 -0.59909 D22 -0.60039 -0.00003 0.00000 -0.00249 0.00130 -0.59909 D23 3.07264 -0.00002 0.00000 -0.00247 0.00108 3.07372 D24 2.91446 -0.00001 0.00000 -0.00164 0.00145 2.91590 D25 0.30430 -0.00001 0.00000 -0.00162 0.00123 0.30553 D26 0.60039 0.00003 0.00000 -0.00034 -0.00130 0.59909 D27 -3.07264 0.00002 0.00000 -0.00017 -0.00108 -3.07372 D28 -2.91446 0.00001 0.00000 -0.00116 -0.00145 -2.91590 D29 -0.30430 0.00001 0.00000 -0.00099 -0.00123 -0.30553 D30 1.13032 -0.00001 0.00000 -0.00182 0.00068 1.13100 D31 -1.63802 0.00001 0.00000 -0.00096 0.00083 -1.63719 D32 -1.13032 0.00001 0.00000 -0.00126 -0.00068 -1.13100 D33 1.63802 -0.00001 0.00000 -0.00208 -0.00083 1.63719 D34 0.00000 0.00000 0.00000 0.00322 0.00000 0.00000 D35 2.09643 0.00000 0.00000 0.00377 -0.00017 2.09626 D36 -2.17105 0.00001 0.00000 0.00382 -0.00021 -2.17126 D37 -2.09643 0.00000 0.00000 0.00290 0.00017 -2.09626 D38 0.00000 0.00000 0.00000 0.00345 0.00000 0.00000 D39 2.01570 0.00001 0.00000 0.00350 -0.00004 2.01566 D40 2.17105 -0.00001 0.00000 0.00275 0.00021 2.17126 D41 -2.01570 -0.00001 0.00000 0.00330 0.00004 -2.01566 D42 0.00000 0.00000 0.00000 0.00335 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004691 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy= 2.419315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167514 -0.271663 0.004566 2 1 0 -0.036385 0.066822 1.003518 3 1 0 1.164384 -0.072564 -0.341761 4 6 0 -0.897138 1.386653 -0.828560 5 1 0 -0.106154 1.906444 -1.336000 6 1 0 -1.126089 1.764159 0.150788 7 6 0 -0.518466 -1.368752 -0.480615 8 1 0 -0.156125 -1.820114 -1.388151 9 6 0 -1.901646 0.785707 -1.563000 10 1 0 -1.715216 0.608347 -2.608193 11 6 0 -2.894465 0.040161 -0.956333 12 1 0 -3.244349 0.336141 0.015279 13 1 0 -3.624066 -0.465146 -1.561048 14 6 0 -1.829813 -1.618155 -0.123207 15 1 0 -2.154645 -1.361197 0.868009 16 1 0 -2.353528 -2.444154 -0.566809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074268 0.000000 3 H 1.073933 1.808605 0.000000 4 C 2.139531 2.416477 2.572190 0.000000 5 H 2.572190 2.976982 2.553282 1.073933 0.000000 6 H 2.416477 2.189876 2.976982 1.074268 1.808605 7 C 1.381874 2.120360 2.128701 2.802983 3.410072 8 H 2.107630 3.048762 2.427470 3.338502 3.727258 9 C 2.802983 3.253154 3.410072 1.381874 2.128701 10 H 3.338502 4.019475 3.727258 2.107630 2.427470 11 C 3.224326 3.465595 4.106661 2.412195 3.376661 12 H 3.465595 3.367518 4.442009 2.706481 3.760329 13 H 4.106661 4.442009 4.956817 3.376661 4.248622 14 C 2.412195 2.706481 3.376661 3.224326 4.106661 15 H 2.706481 2.558246 3.760329 3.465595 4.442009 16 H 3.376661 3.760329 4.248622 4.106661 4.956817 6 7 8 9 10 6 H 0.000000 7 C 3.253154 0.000000 8 H 4.019475 1.076402 0.000000 9 C 2.120360 2.779647 3.141293 0.000000 10 H 3.048762 3.141293 3.133160 1.076402 0.000000 11 C 2.706481 2.802983 3.338502 1.381874 2.107630 12 H 2.558246 3.253154 4.019475 2.120360 3.048762 13 H 3.760329 3.410072 3.727258 2.128701 2.427470 14 C 3.465595 1.381874 2.107630 2.802983 3.338502 15 H 3.367518 2.120360 3.048762 3.253154 4.019475 16 H 4.442009 2.128701 2.427470 3.410072 3.727258 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.073933 1.808605 0.000000 14 C 2.139531 2.416477 2.572190 0.000000 15 H 2.416477 2.189876 2.976982 1.074268 0.000000 16 H 2.572190 2.976982 2.553282 1.073933 1.808605 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 -1.206097 1.069765 0.178647 2 1 0 -1.279123 1.094938 1.250135 3 1 0 -2.124311 1.276641 -0.338479 4 6 0 -1.206097 -1.069765 0.178647 5 1 0 -2.124311 -1.276641 -0.338479 6 1 0 -1.279123 -1.094938 1.250135 7 6 0 0.000000 1.389824 -0.415042 8 1 0 0.000000 1.566580 -1.476831 9 6 0 0.000000 -1.389824 -0.415042 10 1 0 0.000000 -1.566580 -1.476831 11 6 0 1.206097 -1.069765 0.178647 12 1 0 1.279123 -1.094938 1.250135 13 1 0 2.124311 -1.276641 -0.338479 14 6 0 1.206097 1.069765 0.178647 15 1 0 1.279123 1.094938 1.250135 16 1 0 2.124311 1.276641 -0.338479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353627 3.7586229 2.3810338 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 228.8290759391 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) = -231.602799853 A.U. after 8 cycles Convg = 0.2125D-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 -0.000068262 -0.000281782 -0.000270947 2 1 0.000057799 -0.000114703 0.000004209 3 1 -0.000011751 0.000027420 -0.000038089 4 6 -0.000146816 -0.000159426 -0.000332418 5 1 0.000029981 -0.000037582 -0.000005433 6 1 -0.000060935 0.000070239 -0.000088705 7 6 -0.000268178 0.000345530 0.000550872 8 1 -0.000002381 -0.000005819 0.000098543 9 6 -0.000082316 0.000056028 0.000696315 10 1 -0.000043880 0.000058820 0.000066069 11 6 0.000231032 0.000095298 -0.000308246 12 1 -0.000034528 0.000088041 -0.000087015 13 1 0.000024088 -0.000041554 -0.000005810 14 6 0.000309585 -0.000027057 -0.000246776 15 1 0.000084206 -0.000096900 0.000005898 16 1 -0.000017644 0.000023448 -0.000038466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696315 RMS 0.000188986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000391657 RMS 0.000110247 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 0.01494 0.01668 0.01982 Eigenvalues --- 0.02741 0.04001 0.04074 0.05257 0.05355 Eigenvalues --- 0.06274 0.06423 0.06595 0.06736 0.07283 Eigenvalues --- 0.07610 0.07846 0.08182 0.08282 0.08685 Eigenvalues --- 0.09276 0.09749 0.09825 0.14943 0.14966 Eigenvalues --- 0.15909 0.19243 0.20996 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34502 Eigenvalues --- 0.34578 0.34598 0.35847 0.38577 0.40596 Eigenvalues --- 0.42211 0.482811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 -0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01357 -0.00938 -0.01011 A5 A6 A7 A8 A9 1 0.01086 -0.00879 0.01011 -0.01357 0.00879 A10 A11 A12 A13 A14 1 -0.00119 -0.01086 0.00938 -0.00445 0.00000 A15 A16 A17 A18 A19 1 0.00445 0.00445 0.00000 -0.00445 -0.00938 A20 A21 A22 A23 A24 1 0.01086 0.00119 0.00938 -0.01086 -0.00119 A25 A26 A27 A28 A29 1 -0.00879 0.01357 -0.01011 0.00879 -0.01357 A30 D1 D2 D3 D4 1 0.01011 0.21512 0.21823 0.21093 0.21200 D5 D6 D7 D8 D9 1 0.21512 0.20782 0.20782 0.21093 0.20363 D10 D11 D12 D13 D14 1 -0.08855 -0.08945 -0.08275 -0.08366 -0.09634 D15 D16 D17 D18 D19 1 -0.09725 -0.09634 -0.09725 -0.08275 -0.08366 D20 D21 D22 D23 D24 1 -0.08855 -0.08945 -0.08945 -0.08366 -0.08855 D25 D26 D27 D28 D29 1 -0.08275 -0.08945 -0.08366 -0.08855 -0.08275 D30 D31 D32 D33 D34 1 -0.09725 -0.09634 -0.09725 -0.09634 0.20363 D35 D36 D37 D38 D39 1 0.21093 0.20782 0.21093 0.21823 0.21512 D40 D41 D42 1 0.20782 0.21512 0.21200 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00000 0.01400 3 R3 0.58296 0.00000 0.00004 0.01494 4 R4 -0.05314 -0.00301 -0.00007 0.01668 5 R5 -0.00409 0.00000 0.00000 0.01982 6 R6 -0.00301 0.00000 -0.00019 0.02741 7 R7 -0.05314 0.00301 0.00000 0.04001 8 R8 0.00000 0.00000 0.00000 0.04074 9 R9 0.05314 0.00301 0.00000 0.05257 10 R10 0.00000 0.00000 0.00000 0.05355 11 R11 0.05314 -0.00301 0.00000 0.06274 12 R12 0.00301 0.00000 0.00000 0.06423 13 R13 0.00409 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 0.00000 0.06736 15 R15 0.00409 0.00000 0.00009 0.07283 16 R16 -0.58296 0.00000 -0.00003 0.07610 17 A1 0.02092 0.00119 0.00000 0.07846 18 A2 -0.00033 0.01357 0.00000 0.08182 19 A3 0.01439 -0.00938 0.00000 0.08282 20 A4 -0.04291 -0.01011 0.00000 0.08685 21 A5 0.04460 0.01086 -0.00005 0.09276 22 A6 -0.10990 -0.00879 0.00023 0.09749 23 A7 -0.04291 0.01011 0.00000 0.09825 24 A8 -0.00033 -0.01357 0.00000 0.14943 25 A9 -0.10990 0.00879 0.00000 0.14966 26 A10 0.02092 -0.00119 0.00000 0.15909 27 A11 0.04460 -0.01086 0.00000 0.19243 28 A12 0.01439 0.00938 0.00060 0.20996 29 A13 0.00680 -0.00445 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00680 0.00445 0.00000 0.34436 32 A16 0.00680 0.00445 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00680 -0.00445 0.00000 0.34442 35 A19 -0.01439 -0.00938 -0.00001 0.34502 36 A20 -0.04460 0.01086 -0.00007 0.34578 37 A21 -0.02092 0.00119 0.00000 0.34598 38 A22 -0.01439 0.00938 -0.00021 0.35847 39 A23 -0.04460 -0.01086 0.00000 0.38577 40 A24 -0.02092 -0.00119 0.00000 0.40596 41 A25 0.10990 -0.00879 0.00000 0.42211 42 A26 0.00033 0.01357 -0.00074 0.48281 43 A27 0.04291 -0.01011 0.000001000.00000 44 A28 0.10990 0.00879 0.000001000.00000 45 A29 0.00033 -0.01357 0.000001000.00000 46 A30 0.04291 0.01011 0.000001000.00000 47 D1 0.01626 0.21512 0.000001000.00000 48 D2 0.00000 0.21823 0.000001000.00000 49 D3 0.00326 0.21093 0.000001000.00000 50 D4 0.00000 0.21200 0.000001000.00000 51 D5 -0.01626 0.21512 0.000001000.00000 52 D6 -0.01300 0.20782 0.000001000.00000 53 D7 0.01300 0.20782 0.000001000.00000 54 D8 -0.00326 0.21093 0.000001000.00000 55 D9 0.00000 0.20363 0.000001000.00000 56 D10 -0.00693 -0.08855 0.000001000.00000 57 D11 -0.00554 -0.08945 0.000001000.00000 58 D12 0.16374 -0.08275 0.000001000.00000 59 D13 0.16512 -0.08366 0.000001000.00000 60 D14 0.05422 -0.09634 0.000001000.00000 61 D15 0.05561 -0.09725 0.000001000.00000 62 D16 -0.05422 -0.09634 0.000001000.00000 63 D17 -0.05561 -0.09725 0.000001000.00000 64 D18 -0.16374 -0.08275 0.000001000.00000 65 D19 -0.16512 -0.08366 0.000001000.00000 66 D20 0.00693 -0.08855 0.000001000.00000 67 D21 0.00554 -0.08945 0.000001000.00000 68 D22 -0.00554 -0.08945 0.000001000.00000 69 D23 0.16512 -0.08366 0.000001000.00000 70 D24 -0.00693 -0.08855 0.000001000.00000 71 D25 0.16374 -0.08275 0.000001000.00000 72 D26 0.00554 -0.08945 0.000001000.00000 73 D27 -0.16512 -0.08366 0.000001000.00000 74 D28 0.00693 -0.08855 0.000001000.00000 75 D29 -0.16374 -0.08275 0.000001000.00000 76 D30 0.05561 -0.09725 0.000001000.00000 77 D31 0.05422 -0.09634 0.000001000.00000 78 D32 -0.05561 -0.09725 0.000001000.00000 79 D33 -0.05422 -0.09634 0.000001000.00000 80 D34 0.00000 0.20363 0.000001000.00000 81 D35 0.00326 0.21093 0.000001000.00000 82 D36 -0.01300 0.20782 0.000001000.00000 83 D37 -0.00326 0.21093 0.000001000.00000 84 D38 0.00000 0.21823 0.000001000.00000 85 D39 -0.01626 0.21512 0.000001000.00000 86 D40 0.01300 0.20782 0.000001000.00000 87 D41 0.01626 0.21512 0.000001000.00000 88 D42 0.00000 0.21200 0.000001000.00000 RFO step: Lambda0=5.832973221D-03 Lambda=-5.36024208D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180968 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00004 0.00000 -0.00001 -0.00001 2.03006 R2 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R3 4.04313 0.00008 0.00000 0.00101 0.00060 4.04373 R4 2.61136 -0.00039 0.00000 -0.00074 -0.00036 2.61101 R5 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R6 2.03007 -0.00004 0.00000 -0.00001 -0.00001 2.03006 R7 2.61136 -0.00039 0.00000 -0.00069 -0.00036 2.61101 R8 2.03410 -0.00008 0.00000 -0.00002 -0.00002 2.03409 R9 2.61136 -0.00039 0.00000 -0.00069 -0.00036 2.61101 R10 2.03410 -0.00008 0.00000 -0.00002 -0.00002 2.03409 R11 2.61136 -0.00039 0.00000 -0.00074 -0.00036 2.61101 R12 2.03007 -0.00004 0.00000 -0.00001 -0.00001 2.03006 R13 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R14 2.03007 -0.00004 0.00000 -0.00001 -0.00001 2.03006 R15 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R16 4.04313 0.00008 0.00000 0.00101 0.00060 4.04373 A1 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A2 1.59423 0.00009 0.00000 0.00113 0.00037 1.59460 A3 2.07421 -0.00003 0.00000 0.00018 0.00011 2.07432 A4 1.76464 0.00001 0.00000 -0.00086 -0.00030 1.76434 A5 2.08834 0.00002 0.00000 -0.00018 -0.00010 2.08825 A6 1.80453 -0.00007 0.00000 -0.00020 -0.00008 1.80445 A7 1.76464 0.00001 0.00000 -0.00069 -0.00030 1.76434 A8 1.59423 0.00009 0.00000 0.00090 0.00037 1.59460 A9 1.80453 -0.00007 0.00000 -0.00005 -0.00008 1.80445 A10 2.00165 0.00000 0.00000 -0.00001 0.00001 2.00166 A11 2.08834 0.00002 0.00000 -0.00037 -0.00010 2.08825 A12 2.07421 -0.00003 0.00000 0.00034 0.00011 2.07432 A13 2.05085 -0.00016 0.00000 -0.00109 -0.00044 2.05041 A14 2.12181 0.00032 0.00000 0.00206 0.00091 2.12273 A15 2.05085 -0.00016 0.00000 -0.00101 -0.00044 2.05041 A16 2.05085 -0.00016 0.00000 -0.00101 -0.00044 2.05041 A17 2.12181 0.00032 0.00000 0.00206 0.00091 2.12273 A18 2.05085 -0.00016 0.00000 -0.00109 -0.00044 2.05041 A19 2.07421 -0.00003 0.00000 0.00018 0.00011 2.07432 A20 2.08834 0.00002 0.00000 -0.00018 -0.00010 2.08825 A21 2.00165 0.00000 0.00000 0.00001 0.00001 2.00166 A22 2.07421 -0.00003 0.00000 0.00034 0.00011 2.07432 A23 2.08834 0.00002 0.00000 -0.00037 -0.00010 2.08825 A24 2.00165 0.00000 0.00000 -0.00001 0.00001 2.00166 A25 1.80453 -0.00007 0.00000 -0.00020 -0.00008 1.80445 A26 1.59423 0.00009 0.00000 0.00113 0.00037 1.59460 A27 1.76464 0.00001 0.00000 -0.00086 -0.00030 1.76434 A28 1.80453 -0.00007 0.00000 -0.00005 -0.00008 1.80445 A29 1.59423 0.00009 0.00000 0.00090 0.00037 1.59460 A30 1.76464 0.00001 0.00000 -0.00069 -0.00030 1.76434 D1 2.01566 0.00002 0.00000 0.00202 0.00006 2.01572 D2 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 D3 -2.09626 0.00002 0.00000 0.00131 -0.00021 -2.09647 D4 0.00000 0.00000 0.00000 0.00186 0.00000 0.00000 D5 -2.01566 -0.00002 0.00000 0.00174 -0.00006 -2.01572 D6 2.17126 0.00000 0.00000 0.00114 -0.00027 2.17099 D7 -2.17126 0.00000 0.00000 0.00250 0.00027 -2.17099 D8 2.09626 -0.00002 0.00000 0.00239 0.00021 2.09647 D9 0.00000 0.00000 0.00000 0.00178 0.00000 0.00000 D10 -2.91590 0.00005 0.00000 0.00093 0.00077 -2.91513 D11 0.59909 0.00008 0.00000 0.00130 0.00076 0.59985 D12 -0.30553 0.00003 0.00000 0.00095 0.00082 -0.30470 D13 -3.07372 0.00006 0.00000 0.00132 0.00081 -3.07291 D14 1.63719 0.00000 0.00000 -0.00035 0.00034 1.63753 D15 -1.13100 0.00003 0.00000 0.00002 0.00034 -1.13067 D16 -1.63719 0.00000 0.00000 -0.00133 -0.00034 -1.63753 D17 1.13100 -0.00003 0.00000 -0.00172 -0.00034 1.13067 D18 0.30553 -0.00003 0.00000 -0.00240 -0.00082 0.30470 D19 3.07372 -0.00006 0.00000 -0.00279 -0.00081 3.07291 D20 2.91590 -0.00005 0.00000 -0.00248 -0.00077 2.91513 D21 -0.59909 -0.00008 0.00000 -0.00287 -0.00076 -0.59985 D22 -0.59909 -0.00008 0.00000 -0.00287 -0.00076 -0.59985 D23 3.07372 -0.00006 0.00000 -0.00279 -0.00081 3.07291 D24 2.91590 -0.00005 0.00000 -0.00248 -0.00077 2.91513 D25 0.30553 -0.00003 0.00000 -0.00240 -0.00082 0.30470 D26 0.59909 0.00008 0.00000 0.00130 0.00076 0.59985 D27 -3.07372 0.00006 0.00000 0.00132 0.00081 -3.07291 D28 -2.91590 0.00005 0.00000 0.00093 0.00077 -2.91513 D29 -0.30553 0.00003 0.00000 0.00095 0.00082 -0.30470 D30 1.13100 -0.00003 0.00000 -0.00172 -0.00034 1.13067 D31 -1.63719 0.00000 0.00000 -0.00133 -0.00034 -1.63753 D32 -1.13100 0.00003 0.00000 0.00002 0.00034 -1.13067 D33 1.63719 0.00000 0.00000 -0.00035 0.00034 1.63753 D34 0.00000 0.00000 0.00000 0.00178 0.00000 0.00000 D35 2.09626 -0.00002 0.00000 0.00239 0.00021 2.09647 D36 -2.17126 0.00000 0.00000 0.00250 0.00027 -2.17099 D37 -2.09626 0.00002 0.00000 0.00131 -0.00021 -2.09647 D38 0.00000 0.00000 0.00000 0.00191 0.00000 0.00000 D39 2.01566 0.00002 0.00000 0.00202 0.00006 2.01572 D40 2.17126 0.00000 0.00000 0.00114 -0.00027 2.17099 D41 -2.01566 -0.00002 0.00000 0.00174 -0.00006 -2.01572 D42 0.00000 0.00000 0.00000 0.00186 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.002952 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.838675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167473 -0.271433 0.005486 2 1 0 -0.035603 0.067133 1.004573 3 1 0 1.164093 -0.072484 -0.341640 4 6 0 -0.897337 1.387130 -0.827764 5 1 0 -0.106287 1.906275 -1.335755 6 1 0 -1.125863 1.765336 0.151408 7 6 0 -0.518869 -1.368292 -0.479167 8 1 0 -0.156442 -1.819792 -1.386589 9 6 0 -1.902055 0.786178 -1.561557 10 1 0 -1.715733 0.608981 -2.606787 11 6 0 -2.894902 0.040478 -0.955552 12 1 0 -3.245575 0.336339 0.015806 13 1 0 -3.623883 -0.465101 -1.560782 14 6 0 -1.830092 -1.618085 -0.122303 15 1 0 -2.155315 -1.361864 0.868971 16 1 0 -2.353503 -2.443861 -0.566668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074263 0.000000 3 H 1.073931 1.808605 0.000000 4 C 2.139850 2.417113 2.572214 0.000000 5 H 2.572214 2.977344 2.552963 1.073931 0.000000 6 H 2.417113 2.190993 2.977344 1.074263 1.808605 7 C 1.381685 2.120253 2.128471 2.803054 3.409803 8 H 2.107181 3.048400 2.426688 3.338497 3.726752 9 C 2.803054 3.253566 3.409803 1.381685 2.128471 10 H 3.338497 4.019746 3.726752 2.107181 2.426688 11 C 3.224751 3.466755 4.106712 2.412481 3.376704 12 H 3.466755 3.369577 4.442980 2.707396 3.761190 13 H 4.106712 4.442980 4.956326 3.376704 4.248240 14 C 2.412481 2.707396 3.376704 3.224751 4.106712 15 H 2.707396 2.560000 3.761190 3.466755 4.442980 16 H 3.376704 3.761190 4.248240 4.106712 4.956326 6 7 8 9 10 6 H 0.000000 7 C 3.253566 0.000000 8 H 4.019746 1.076392 0.000000 9 C 2.120253 2.779661 3.141474 0.000000 10 H 3.048400 3.141474 3.133562 1.076392 0.000000 11 C 2.707396 2.803054 3.338497 1.381685 2.107181 12 H 2.560000 3.253566 4.019746 2.120253 3.048400 13 H 3.761190 3.409803 3.726752 2.128471 2.426688 14 C 3.466755 1.381685 2.107181 2.803054 3.338497 15 H 3.369577 2.120253 3.048400 3.253566 4.019746 16 H 4.442980 2.128471 2.426688 3.409803 3.726752 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.073931 1.808605 0.000000 14 C 2.139850 2.417113 2.572214 0.000000 15 H 2.417113 2.190993 2.977344 1.074263 0.000000 16 H 2.572214 2.977344 2.552963 1.073931 1.808605 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 -1.206241 1.069925 0.178516 2 1 0 -1.280000 1.095497 1.249939 3 1 0 -2.124120 1.276481 -0.339324 4 6 0 -1.206241 -1.069925 0.178516 5 1 0 -2.124120 -1.276481 -0.339324 6 1 0 -1.280000 -1.095497 1.249939 7 6 0 0.000000 1.389830 -0.414525 8 1 0 0.000000 1.566781 -1.476273 9 6 0 0.000000 -1.389830 -0.414525 10 1 0 0.000000 -1.566781 -1.476273 11 6 0 1.206241 -1.069925 0.178516 12 1 0 1.280000 -1.095497 1.249939 13 1 0 2.124120 -1.276481 -0.339324 14 6 0 1.206241 1.069925 0.178516 15 1 0 1.280000 1.095497 1.249939 16 1 0 2.124120 1.276481 -0.339324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350819 3.7584584 2.3805434 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 228.8269665036 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) = -231.602801683 A.U. after 7 cycles Convg = 0.9253D-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 -0.000049867 -0.000152756 -0.000152395 2 1 0.000032000 -0.000066227 -0.000000948 3 1 -0.000004422 0.000013753 -0.000021130 4 6 -0.000083946 -0.000099675 -0.000179063 5 1 0.000016565 -0.000018937 -0.000004706 6 1 -0.000034567 0.000037457 -0.000053038 7 6 -0.000151225 0.000195349 0.000305305 8 1 -0.000001868 -0.000002755 0.000058236 9 6 -0.000043962 0.000028274 0.000389242 10 1 -0.000025636 0.000034267 0.000039636 11 6 0.000139008 0.000050629 -0.000164800 12 1 -0.000017141 0.000049204 -0.000051924 13 1 0.000011769 -0.000022171 -0.000005013 14 6 0.000173086 -0.000002453 -0.000138132 15 1 0.000049425 -0.000054480 0.000000167 16 1 -0.000009219 0.000010520 -0.000021437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389242 RMS 0.000105646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000226376 RMS 0.000062329 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- 0.00583 0.01400 0.01587 0.01694 0.01982 Eigenvalues --- 0.03367 0.04003 0.04073 0.05259 0.05354 Eigenvalues --- 0.06274 0.06421 0.06595 0.06737 0.07364 Eigenvalues --- 0.07580 0.07848 0.08182 0.08281 0.08683 Eigenvalues --- 0.09185 0.09824 0.09907 0.14945 0.14968 Eigenvalues --- 0.15907 0.19248 0.21279 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34505 Eigenvalues --- 0.34598 0.34620 0.35908 0.38577 0.40600 Eigenvalues --- 0.42212 0.485351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00301 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 -0.00301 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01357 -0.00938 -0.01011 A5 A6 A7 A8 A9 1 0.01086 -0.00878 0.01011 -0.01357 0.00878 A10 A11 A12 A13 A14 1 -0.00119 -0.01086 0.00938 -0.00444 0.00000 A15 A16 A17 A18 A19 1 0.00444 0.00444 0.00000 -0.00444 -0.00938 A20 A21 A22 A23 A24 1 0.01086 0.00119 0.00938 -0.01086 -0.00119 A25 A26 A27 A28 A29 1 -0.00878 0.01357 -0.01011 0.00878 -0.01357 A30 D1 D2 D3 D4 1 0.01011 0.21512 0.21823 0.21093 0.21201 D5 D6 D7 D8 D9 1 0.21512 0.20782 0.20782 0.21093 0.20363 D10 D11 D12 D13 D14 1 -0.08854 -0.08945 -0.08274 -0.08365 -0.09633 D15 D16 D17 D18 D19 1 -0.09724 -0.09633 -0.09724 -0.08275 -0.08365 D20 D21 D22 D23 D24 1 -0.08854 -0.08945 -0.08945 -0.08365 -0.08854 D25 D26 D27 D28 D29 1 -0.08275 -0.08945 -0.08365 -0.08854 -0.08274 D30 D31 D32 D33 D34 1 -0.09724 -0.09633 -0.09724 -0.09633 0.20363 D35 D36 D37 D38 D39 1 0.21093 0.20782 0.21093 0.21823 0.21512 D40 D41 D42 1 0.20782 0.21512 0.21201 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00000 0.01400 3 R3 0.58298 0.00000 0.00006 0.01587 4 R4 -0.05313 -0.00301 0.00001 0.01694 5 R5 -0.00409 0.00000 0.00000 0.01982 6 R6 -0.00301 0.00000 0.00009 0.03367 7 R7 -0.05313 0.00301 0.00000 0.04003 8 R8 0.00000 0.00000 0.00000 0.04073 9 R9 0.05313 0.00301 0.00000 0.05259 10 R10 0.00000 0.00000 0.00000 0.05354 11 R11 0.05313 -0.00301 0.00000 0.06274 12 R12 0.00301 0.00000 0.00000 0.06421 13 R13 0.00409 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 0.00000 0.06737 15 R15 0.00409 0.00000 -0.00004 0.07364 16 R16 -0.58298 0.00000 0.00003 0.07580 17 A1 0.02092 0.00119 0.00000 0.07848 18 A2 -0.00027 0.01357 0.00000 0.08182 19 A3 0.01441 -0.00938 0.00000 0.08281 20 A4 -0.04295 -0.01011 0.00000 0.08683 21 A5 0.04457 0.01086 -0.00003 0.09185 22 A6 -0.10991 -0.00878 0.00000 0.09824 23 A7 -0.04295 0.01011 0.00013 0.09907 24 A8 -0.00027 -0.01357 0.00000 0.14945 25 A9 -0.10991 0.00878 0.00000 0.14968 26 A10 0.02092 -0.00119 0.00000 0.15907 27 A11 0.04457 -0.01086 0.00000 0.19248 28 A12 0.01441 0.00938 0.00034 0.21279 29 A13 0.00679 -0.00444 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00679 0.00444 0.00000 0.34436 32 A16 0.00679 0.00444 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00679 -0.00444 0.00000 0.34442 35 A19 -0.01441 -0.00938 0.00000 0.34505 36 A20 -0.04457 0.01086 0.00000 0.34598 37 A21 -0.02092 0.00119 -0.00004 0.34620 38 A22 -0.01441 0.00938 -0.00013 0.35908 39 A23 -0.04457 -0.01086 0.00000 0.38577 40 A24 -0.02092 -0.00119 0.00000 0.40600 41 A25 0.10991 -0.00878 0.00000 0.42212 42 A26 0.00027 0.01357 -0.00042 0.48535 43 A27 0.04295 -0.01011 0.000001000.00000 44 A28 0.10991 0.00878 0.000001000.00000 45 A29 0.00027 -0.01357 0.000001000.00000 46 A30 0.04295 0.01011 0.000001000.00000 47 D1 0.01626 0.21512 0.000001000.00000 48 D2 0.00000 0.21823 0.000001000.00000 49 D3 0.00327 0.21093 0.000001000.00000 50 D4 0.00000 0.21201 0.000001000.00000 51 D5 -0.01626 0.21512 0.000001000.00000 52 D6 -0.01299 0.20782 0.000001000.00000 53 D7 0.01299 0.20782 0.000001000.00000 54 D8 -0.00327 0.21093 0.000001000.00000 55 D9 0.00000 0.20363 0.000001000.00000 56 D10 -0.00695 -0.08854 0.000001000.00000 57 D11 -0.00557 -0.08945 0.000001000.00000 58 D12 0.16373 -0.08274 0.000001000.00000 59 D13 0.16511 -0.08365 0.000001000.00000 60 D14 0.05416 -0.09633 0.000001000.00000 61 D15 0.05555 -0.09724 0.000001000.00000 62 D16 -0.05416 -0.09633 0.000001000.00000 63 D17 -0.05555 -0.09724 0.000001000.00000 64 D18 -0.16373 -0.08275 0.000001000.00000 65 D19 -0.16511 -0.08365 0.000001000.00000 66 D20 0.00695 -0.08854 0.000001000.00000 67 D21 0.00557 -0.08945 0.000001000.00000 68 D22 -0.00557 -0.08945 0.000001000.00000 69 D23 0.16511 -0.08365 0.000001000.00000 70 D24 -0.00695 -0.08854 0.000001000.00000 71 D25 0.16373 -0.08275 0.000001000.00000 72 D26 0.00557 -0.08945 0.000001000.00000 73 D27 -0.16511 -0.08365 0.000001000.00000 74 D28 0.00695 -0.08854 0.000001000.00000 75 D29 -0.16373 -0.08274 0.000001000.00000 76 D30 0.05555 -0.09724 0.000001000.00000 77 D31 0.05416 -0.09633 0.000001000.00000 78 D32 -0.05555 -0.09724 0.000001000.00000 79 D33 -0.05416 -0.09633 0.000001000.00000 80 D34 0.00000 0.20363 0.000001000.00000 81 D35 0.00327 0.21093 0.000001000.00000 82 D36 -0.01299 0.20782 0.000001000.00000 83 D37 -0.00327 0.21093 0.000001000.00000 84 D38 0.00000 0.21823 0.000001000.00000 85 D39 -0.01626 0.21512 0.000001000.00000 86 D40 0.01299 0.20782 0.000001000.00000 87 D41 0.01626 0.21512 0.000001000.00000 88 D42 0.00000 0.21201 0.000001000.00000 RFO step: Lambda0=5.832354288D-03 Lambda=-1.61867714D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088387 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00003 0.00000 -0.00003 -0.00003 2.03003 R2 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R3 4.04373 0.00004 0.00000 0.00022 0.00042 4.04415 R4 2.61101 -0.00023 0.00000 -0.00046 -0.00065 2.61035 R5 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R6 2.03006 -0.00003 0.00000 -0.00003 -0.00003 2.03003 R7 2.61101 -0.00023 0.00000 -0.00049 -0.00065 2.61035 R8 2.03409 -0.00005 0.00000 -0.00005 -0.00005 2.03404 R9 2.61101 -0.00023 0.00000 -0.00049 -0.00065 2.61035 R10 2.03409 -0.00005 0.00000 -0.00005 -0.00005 2.03404 R11 2.61101 -0.00023 0.00000 -0.00046 -0.00065 2.61035 R12 2.03006 -0.00003 0.00000 -0.00003 -0.00003 2.03003 R13 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R14 2.03006 -0.00003 0.00000 -0.00003 -0.00003 2.03003 R15 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R16 4.04373 0.00004 0.00000 0.00022 0.00042 4.04415 A1 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 A2 1.59460 0.00005 0.00000 0.00045 0.00082 1.59542 A3 2.07432 -0.00002 0.00000 0.00010 0.00013 2.07445 A4 1.76434 0.00001 0.00000 -0.00021 -0.00049 1.76385 A5 2.08825 0.00001 0.00000 -0.00019 -0.00023 2.08802 A6 1.80445 -0.00004 0.00000 0.00002 -0.00004 1.80440 A7 1.76434 0.00001 0.00000 -0.00030 -0.00049 1.76385 A8 1.59460 0.00005 0.00000 0.00056 0.00082 1.59542 A9 1.80445 -0.00004 0.00000 -0.00006 -0.00004 1.80440 A10 2.00166 0.00000 0.00000 -0.00001 -0.00002 2.00164 A11 2.08825 0.00001 0.00000 -0.00010 -0.00023 2.08802 A12 2.07432 -0.00002 0.00000 0.00002 0.00013 2.07445 A13 2.05041 -0.00009 0.00000 -0.00049 -0.00080 2.04961 A14 2.12273 0.00017 0.00000 0.00105 0.00161 2.12433 A15 2.05041 -0.00009 0.00000 -0.00052 -0.00080 2.04961 A16 2.05041 -0.00009 0.00000 -0.00052 -0.00080 2.04961 A17 2.12273 0.00017 0.00000 0.00105 0.00161 2.12433 A18 2.05041 -0.00009 0.00000 -0.00049 -0.00080 2.04961 A19 2.07432 -0.00002 0.00000 0.00010 0.00013 2.07445 A20 2.08825 0.00001 0.00000 -0.00019 -0.00023 2.08802 A21 2.00166 0.00000 0.00000 -0.00002 -0.00002 2.00164 A22 2.07432 -0.00002 0.00000 0.00002 0.00013 2.07445 A23 2.08825 0.00001 0.00000 -0.00010 -0.00023 2.08802 A24 2.00166 0.00000 0.00000 -0.00001 -0.00002 2.00164 A25 1.80445 -0.00004 0.00000 0.00002 -0.00004 1.80440 A26 1.59460 0.00005 0.00000 0.00045 0.00082 1.59542 A27 1.76434 0.00001 0.00000 -0.00021 -0.00049 1.76385 A28 1.80445 -0.00004 0.00000 -0.00006 -0.00004 1.80440 A29 1.59460 0.00005 0.00000 0.00056 0.00082 1.59542 A30 1.76434 0.00001 0.00000 -0.00030 -0.00049 1.76385 D1 2.01572 0.00001 0.00000 -0.00085 0.00011 2.01583 D2 0.00000 0.00000 0.00000 -0.00094 0.00000 0.00000 D3 -2.09647 0.00001 0.00000 -0.00111 -0.00037 -2.09684 D4 0.00000 0.00000 0.00000 -0.00091 0.00000 0.00000 D5 -2.01572 -0.00001 0.00000 -0.00099 -0.00011 -2.01583 D6 2.17099 0.00000 0.00000 -0.00117 -0.00048 2.17052 D7 -2.17099 0.00000 0.00000 -0.00062 0.00048 -2.17052 D8 2.09647 -0.00001 0.00000 -0.00070 0.00037 2.09684 D9 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 D10 -2.91513 0.00003 0.00000 0.00151 0.00159 -2.91354 D11 0.59985 0.00005 0.00000 0.00152 0.00179 0.60164 D12 -0.30470 0.00001 0.00000 0.00128 0.00134 -0.30336 D13 -3.07291 0.00003 0.00000 0.00129 0.00154 -3.07136 D14 1.63753 0.00000 0.00000 0.00094 0.00060 1.63813 D15 -1.13067 0.00002 0.00000 0.00095 0.00080 -1.12987 D16 -1.63753 0.00000 0.00000 -0.00011 -0.00060 -1.63813 D17 1.13067 -0.00002 0.00000 -0.00012 -0.00080 1.12987 D18 0.30470 -0.00001 0.00000 -0.00057 -0.00134 0.30336 D19 3.07291 -0.00003 0.00000 -0.00058 -0.00154 3.07136 D20 2.91513 -0.00003 0.00000 -0.00075 -0.00159 2.91354 D21 -0.59985 -0.00005 0.00000 -0.00076 -0.00179 -0.60164 D22 -0.59985 -0.00005 0.00000 -0.00076 -0.00179 -0.60164 D23 3.07291 -0.00003 0.00000 -0.00058 -0.00154 3.07136 D24 2.91513 -0.00003 0.00000 -0.00075 -0.00159 2.91354 D25 0.30470 -0.00001 0.00000 -0.00057 -0.00134 0.30336 D26 0.59985 0.00005 0.00000 0.00152 0.00179 0.60164 D27 -3.07291 0.00003 0.00000 0.00129 0.00154 -3.07136 D28 -2.91513 0.00003 0.00000 0.00151 0.00159 -2.91354 D29 -0.30470 0.00001 0.00000 0.00128 0.00134 -0.30336 D30 1.13067 -0.00002 0.00000 -0.00012 -0.00080 1.12987 D31 -1.63753 0.00000 0.00000 -0.00011 -0.00060 -1.63813 D32 -1.13067 0.00002 0.00000 0.00095 0.00080 -1.12987 D33 1.63753 0.00000 0.00000 0.00094 0.00060 1.63813 D34 0.00000 0.00000 0.00000 -0.00087 0.00000 0.00000 D35 2.09647 -0.00001 0.00000 -0.00070 0.00037 2.09684 D36 -2.17099 0.00000 0.00000 -0.00062 0.00048 -2.17052 D37 -2.09647 0.00001 0.00000 -0.00111 -0.00037 -2.09684 D38 0.00000 0.00000 0.00000 -0.00094 0.00000 0.00000 D39 2.01572 0.00001 0.00000 -0.00085 0.00011 2.01583 D40 2.17099 0.00000 0.00000 -0.00117 -0.00048 2.17052 D41 -2.01572 -0.00001 0.00000 -0.00099 -0.00011 -2.01583 D42 0.00000 0.00000 0.00000 -0.00091 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003671 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-5.989445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167829 -0.271502 0.005179 2 1 0 -0.033661 0.067094 1.004558 3 1 0 1.164019 -0.072891 -0.343382 4 6 0 -0.897093 1.387233 -0.828158 5 1 0 -0.105963 1.905250 -1.337186 6 1 0 -1.124906 1.766833 0.150622 7 6 0 -0.519095 -1.368027 -0.478422 8 1 0 -0.156504 -1.819793 -1.385616 9 6 0 -1.902253 0.786399 -1.560790 10 1 0 -1.716142 0.609520 -2.606085 11 6 0 -2.895053 0.040314 -0.955971 12 1 0 -3.247245 0.336065 0.014851 13 1 0 -3.622930 -0.465703 -1.562173 14 6 0 -1.830132 -1.618421 -0.122635 15 1 0 -2.155999 -1.363674 0.868788 16 1 0 -2.352947 -2.443844 -0.568369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.073935 1.808584 0.000000 4 C 2.140073 2.418083 2.571994 0.000000 5 H 2.571994 2.977886 2.552164 1.073935 0.000000 6 H 2.418083 2.192974 2.977886 1.074246 1.808584 7 C 1.381340 2.120011 2.128024 2.802972 3.409177 8 H 2.106348 3.047682 2.425221 3.338300 3.725700 9 C 2.802972 3.254235 3.409177 1.381340 2.128024 10 H 3.338300 4.020163 3.725700 2.106348 2.425221 11 C 3.225257 3.468711 4.106599 2.412960 3.376734 12 H 3.468711 3.373275 4.444640 2.709028 3.762712 13 H 4.106599 4.444640 4.955263 3.376734 4.247480 14 C 2.412960 2.709028 3.376734 3.225257 4.106599 15 H 2.709028 2.563172 3.762712 3.468711 4.444640 16 H 3.376734 3.762712 4.247480 4.106599 4.955263 6 7 8 9 10 6 H 0.000000 7 C 3.254235 0.000000 8 H 4.020163 1.076367 0.000000 9 C 2.120011 2.779603 3.141745 0.000000 10 H 3.047682 3.141745 3.134259 1.076367 0.000000 11 C 2.709028 2.802972 3.338300 1.381340 2.106348 12 H 2.563172 3.254235 4.020163 2.120011 3.047682 13 H 3.762712 3.409177 3.725700 2.128024 2.425221 14 C 3.468711 1.381340 2.106348 2.802972 3.338300 15 H 3.373275 2.120011 3.047682 3.254235 4.020163 16 H 4.444640 2.128024 2.425221 3.409177 3.725700 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.073935 1.808584 0.000000 14 C 2.140073 2.418083 2.571994 0.000000 15 H 2.418083 2.192974 2.977886 1.074246 0.000000 16 H 2.571994 2.977886 2.552164 1.073935 1.808584 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 -1.206480 1.070036 0.178267 2 1 0 -1.281586 1.096487 1.249558 3 1 0 -2.123740 1.276082 -0.340881 4 6 0 -1.206480 -1.070036 0.178267 5 1 0 -2.123740 -1.276082 -0.340881 6 1 0 -1.281586 -1.096487 1.249558 7 6 0 0.000000 1.389802 -0.413557 8 1 0 0.000000 1.567129 -1.475217 9 6 0 0.000000 -1.389802 -0.413557 10 1 0 0.000000 -1.567129 -1.475217 11 6 0 1.206480 -1.070036 0.178267 12 1 0 1.281586 -1.096487 1.249558 13 1 0 2.123740 -1.276082 -0.340881 14 6 0 1.206480 1.070036 0.178267 15 1 0 1.281586 1.096487 1.249558 16 1 0 2.123740 1.276082 -0.340881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347439 3.7588183 2.3799385 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 228.8320166632 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) = -231.602802282 A.U. after 8 cycles Convg = 0.2471D-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 0.000016154 0.000070121 0.000074316 2 1 -0.000018222 0.000031129 -0.000004120 3 1 0.000004431 -0.000009417 0.000011830 4 6 0.000033444 0.000043190 0.000087846 5 1 -0.000009612 0.000012457 0.000000841 6 1 0.000016411 -0.000022816 0.000022981 7 6 0.000065142 -0.000081942 -0.000154781 8 1 0.000000993 0.000000645 -0.000022316 9 6 0.000029657 -0.000026669 -0.000182550 10 1 0.000009647 -0.000012834 -0.000015544 11 6 -0.000060045 -0.000019835 0.000081865 12 1 0.000012983 -0.000025127 0.000022762 13 1 -0.000008021 0.000013530 0.000000943 14 6 -0.000077335 0.000007096 0.000068335 15 1 -0.000021650 0.000028818 -0.000004340 16 1 0.000006023 -0.000008345 0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182550 RMS 0.000049979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097099 RMS 0.000028896 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- 0.00583 0.01400 0.01630 0.01772 0.01982 Eigenvalues --- 0.03399 0.04005 0.04073 0.05262 0.05351 Eigenvalues --- 0.06273 0.06420 0.06596 0.06739 0.07376 Eigenvalues --- 0.07591 0.07850 0.08182 0.08279 0.08681 Eigenvalues --- 0.09175 0.09822 0.09917 0.14948 0.14971 Eigenvalues --- 0.15905 0.19256 0.21432 0.34436 0.34436 Eigenvalues --- 0.34436 0.34442 0.34442 0.34442 0.34506 Eigenvalues --- 0.34598 0.34635 0.35971 0.38575 0.40606 Eigenvalues --- 0.42213 0.488811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.00000 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00300 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 -0.00300 0.00000 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 0.00119 0.01356 -0.00937 -0.01012 A5 A6 A7 A8 A9 1 0.01086 -0.00877 0.01012 -0.01356 0.00877 A10 A11 A12 A13 A14 1 -0.00119 -0.01086 0.00937 -0.00444 0.00000 A15 A16 A17 A18 A19 1 0.00444 0.00444 0.00000 -0.00444 -0.00937 A20 A21 A22 A23 A24 1 0.01086 0.00119 0.00937 -0.01086 -0.00119 A25 A26 A27 A28 A29 1 -0.00877 0.01356 -0.01012 0.00877 -0.01356 A30 D1 D2 D3 D4 1 0.01012 0.21513 0.21822 0.21093 0.21204 D5 D6 D7 D8 D9 1 0.21513 0.20783 0.20783 0.21093 0.20363 D10 D11 D12 D13 D14 1 -0.08854 -0.08944 -0.08274 -0.08365 -0.09633 D15 D16 D17 D18 D19 1 -0.09723 -0.09633 -0.09723 -0.08274 -0.08365 D20 D21 D22 D23 D24 1 -0.08854 -0.08944 -0.08944 -0.08365 -0.08854 D25 D26 D27 D28 D29 1 -0.08274 -0.08944 -0.08365 -0.08854 -0.08274 D30 D31 D32 D33 D34 1 -0.09723 -0.09633 -0.09723 -0.09633 0.20363 D35 D36 D37 D38 D39 1 0.21093 0.20783 0.21093 0.21822 0.21513 D40 D41 D42 1 0.20783 0.21513 0.21204 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00301 0.00000 0.00000 0.00583 2 R2 -0.00409 0.00000 0.00000 0.01400 3 R3 0.58303 0.00000 0.00002 0.01630 4 R4 -0.05312 -0.00300 -0.00001 0.01772 5 R5 -0.00409 0.00000 0.00000 0.01982 6 R6 -0.00301 0.00000 -0.00006 0.03399 7 R7 -0.05312 0.00300 0.00000 0.04005 8 R8 0.00000 0.00000 0.00000 0.04073 9 R9 0.05312 0.00300 0.00000 0.05262 10 R10 0.00000 0.00000 0.00000 0.05351 11 R11 0.05312 -0.00300 0.00000 0.06273 12 R12 0.00301 0.00000 0.00000 0.06420 13 R13 0.00409 0.00000 0.00000 0.06596 14 R14 0.00301 0.00000 0.00000 0.06739 15 R15 0.00409 0.00000 0.00002 0.07376 16 R16 -0.58303 0.00000 -0.00002 0.07591 17 A1 0.02094 0.00119 0.00000 0.07850 18 A2 -0.00018 0.01356 0.00000 0.08182 19 A3 0.01448 -0.00937 0.00000 0.08279 20 A4 -0.04303 -0.01012 0.00000 0.08681 21 A5 0.04454 0.01086 0.00001 0.09175 22 A6 -0.10995 -0.00877 0.00000 0.09822 23 A7 -0.04303 0.01012 -0.00007 0.09917 24 A8 -0.00018 -0.01356 0.00000 0.14948 25 A9 -0.10995 0.00877 0.00000 0.14971 26 A10 0.02094 -0.00119 0.00000 0.15905 27 A11 0.04454 -0.01086 0.00000 0.19256 28 A12 0.01448 0.00937 -0.00017 0.21432 29 A13 0.00676 -0.00444 0.00000 0.34436 30 A14 0.00000 0.00000 0.00000 0.34436 31 A15 -0.00676 0.00444 0.00000 0.34436 32 A16 0.00676 0.00444 0.00000 0.34442 33 A17 0.00000 0.00000 0.00000 0.34442 34 A18 -0.00676 -0.00444 0.00000 0.34442 35 A19 -0.01448 -0.00937 0.00000 0.34506 36 A20 -0.04454 0.01086 0.00000 0.34598 37 A21 -0.02094 0.00119 0.00001 0.34635 38 A22 -0.01448 0.00937 0.00006 0.35971 39 A23 -0.04454 -0.01086 0.00000 0.38575 40 A24 -0.02094 -0.00119 0.00000 0.40606 41 A25 0.10995 -0.00877 0.00000 0.42213 42 A26 0.00018 0.01356 0.00018 0.48881 43 A27 0.04303 -0.01012 0.000001000.00000 44 A28 0.10995 0.00877 0.000001000.00000 45 A29 0.00018 -0.01356 0.000001000.00000 46 A30 0.04303 0.01012 0.000001000.00000 47 D1 0.01626 0.21513 0.000001000.00000 48 D2 0.00000 0.21822 0.000001000.00000 49 D3 0.00330 0.21093 0.000001000.00000 50 D4 0.00000 0.21204 0.000001000.00000 51 D5 -0.01626 0.21513 0.000001000.00000 52 D6 -0.01296 0.20783 0.000001000.00000 53 D7 0.01296 0.20783 0.000001000.00000 54 D8 -0.00330 0.21093 0.000001000.00000 55 D9 0.00000 0.20363 0.000001000.00000 56 D10 -0.00698 -0.08854 0.000001000.00000 57 D11 -0.00561 -0.08944 0.000001000.00000 58 D12 0.16371 -0.08274 0.000001000.00000 59 D13 0.16508 -0.08365 0.000001000.00000 60 D14 0.05407 -0.09633 0.000001000.00000 61 D15 0.05544 -0.09723 0.000001000.00000 62 D16 -0.05407 -0.09633 0.000001000.00000 63 D17 -0.05544 -0.09723 0.000001000.00000 64 D18 -0.16371 -0.08274 0.000001000.00000 65 D19 -0.16508 -0.08365 0.000001000.00000 66 D20 0.00698 -0.08854 0.000001000.00000 67 D21 0.00561 -0.08944 0.000001000.00000 68 D22 -0.00561 -0.08944 0.000001000.00000 69 D23 0.16508 -0.08365 0.000001000.00000 70 D24 -0.00698 -0.08854 0.000001000.00000 71 D25 0.16371 -0.08274 0.000001000.00000 72 D26 0.00561 -0.08944 0.000001000.00000 73 D27 -0.16508 -0.08365 0.000001000.00000 74 D28 0.00698 -0.08854 0.000001000.00000 75 D29 -0.16371 -0.08274 0.000001000.00000 76 D30 0.05544 -0.09723 0.000001000.00000 77 D31 0.05407 -0.09633 0.000001000.00000 78 D32 -0.05544 -0.09723 0.000001000.00000 79 D33 -0.05407 -0.09633 0.000001000.00000 80 D34 0.00000 0.20363 0.000001000.00000 81 D35 0.00330 0.21093 0.000001000.00000 82 D36 -0.01296 0.20783 0.000001000.00000 83 D37 -0.00330 0.21093 0.000001000.00000 84 D38 0.00000 0.21822 0.000001000.00000 85 D39 -0.01626 0.21513 0.000001000.00000 86 D40 0.01296 0.20783 0.000001000.00000 87 D41 0.01626 0.21513 0.000001000.00000 88 D42 0.00000 0.21204 0.000001000.00000 RFO step: Lambda0=5.831498451D-03 Lambda=-4.16716320D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040657 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04415 -0.00002 0.00000 -0.00019 -0.00015 4.04401 R4 2.61035 0.00010 0.00000 0.00019 0.00015 2.61051 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R7 2.61035 0.00010 0.00000 0.00019 0.00015 2.61051 R8 2.03404 0.00002 0.00000 0.00000 0.00000 2.03404 R9 2.61035 0.00010 0.00000 0.00019 0.00015 2.61051 R10 2.03404 0.00002 0.00000 0.00000 0.00000 2.03404 R11 2.61035 0.00010 0.00000 0.00019 0.00015 2.61051 R12 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04415 -0.00002 0.00000 -0.00019 -0.00015 4.04401 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 1.59542 -0.00003 0.00000 -0.00031 -0.00024 1.59518 A3 2.07445 0.00001 0.00000 -0.00006 -0.00005 2.07440 A4 1.76385 0.00000 0.00000 0.00023 0.00017 1.76402 A5 2.08802 -0.00001 0.00000 0.00007 0.00007 2.08808 A6 1.80440 0.00002 0.00000 0.00002 0.00001 1.80442 A7 1.76385 0.00000 0.00000 0.00021 0.00017 1.76402 A8 1.59542 -0.00003 0.00000 -0.00029 -0.00024 1.59518 A9 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A11 2.08802 -0.00001 0.00000 0.00009 0.00007 2.08808 A12 2.07445 0.00001 0.00000 -0.00008 -0.00005 2.07440 A13 2.04961 0.00004 0.00000 0.00029 0.00023 2.04984 A14 2.12433 -0.00009 0.00000 -0.00055 -0.00043 2.12390 A15 2.04961 0.00004 0.00000 0.00028 0.00023 2.04984 A16 2.04961 0.00004 0.00000 0.00028 0.00023 2.04984 A17 2.12433 -0.00009 0.00000 -0.00055 -0.00043 2.12390 A18 2.04961 0.00004 0.00000 0.00029 0.00023 2.04984 A19 2.07445 0.00001 0.00000 -0.00006 -0.00005 2.07440 A20 2.08802 -0.00001 0.00000 0.00007 0.00007 2.08808 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.07445 0.00001 0.00000 -0.00008 -0.00005 2.07440 A23 2.08802 -0.00001 0.00000 0.00009 0.00007 2.08808 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80440 0.00002 0.00000 0.00002 0.00001 1.80442 A26 1.59542 -0.00003 0.00000 -0.00031 -0.00024 1.59518 A27 1.76385 0.00000 0.00000 0.00023 0.00017 1.76402 A28 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A29 1.59542 -0.00003 0.00000 -0.00029 -0.00024 1.59518 A30 1.76385 0.00000 0.00000 0.00021 0.00017 1.76402 D1 2.01583 0.00000 0.00000 -0.00022 -0.00003 2.01580 D2 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D3 -2.09684 0.00000 0.00000 -0.00003 0.00012 -2.09672 D4 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D5 -2.01583 0.00000 0.00000 -0.00015 0.00003 -2.01580 D6 2.17052 0.00000 0.00000 0.00001 0.00015 2.17067 D7 -2.17052 0.00000 0.00000 -0.00037 -0.00015 -2.17067 D8 2.09684 0.00000 0.00000 -0.00034 -0.00012 2.09672 D9 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D10 -2.91354 -0.00001 0.00000 -0.00041 -0.00039 -2.91394 D11 0.60164 -0.00003 0.00000 -0.00056 -0.00051 0.60113 D12 -0.30336 -0.00001 0.00000 -0.00036 -0.00035 -0.30371 D13 -3.07136 -0.00002 0.00000 -0.00052 -0.00047 -3.07183 D14 1.63813 0.00000 0.00000 -0.00003 -0.00010 1.63803 D15 -1.12987 -0.00001 0.00000 -0.00019 -0.00022 -1.13009 D16 -1.63813 0.00000 0.00000 0.00020 0.00010 -1.63803 D17 1.12987 0.00001 0.00000 0.00035 0.00022 1.13009 D18 0.30336 0.00001 0.00000 0.00051 0.00035 0.30371 D19 3.07136 0.00002 0.00000 0.00066 0.00047 3.07183 D20 2.91354 0.00001 0.00000 0.00056 0.00039 2.91394 D21 -0.60164 0.00003 0.00000 0.00072 0.00051 -0.60113 D22 -0.60164 0.00003 0.00000 0.00072 0.00051 -0.60113 D23 3.07136 0.00002 0.00000 0.00066 0.00047 3.07183 D24 2.91354 0.00001 0.00000 0.00056 0.00039 2.91394 D25 0.30336 0.00001 0.00000 0.00051 0.00035 0.30371 D26 0.60164 -0.00003 0.00000 -0.00056 -0.00051 0.60113 D27 -3.07136 -0.00002 0.00000 -0.00052 -0.00047 -3.07183 D28 -2.91354 -0.00001 0.00000 -0.00041 -0.00039 -2.91394 D29 -0.30336 -0.00001 0.00000 -0.00036 -0.00035 -0.30371 D30 1.12987 0.00001 0.00000 0.00035 0.00022 1.13009 D31 -1.63813 0.00000 0.00000 0.00020 0.00010 -1.63803 D32 -1.12987 -0.00001 0.00000 -0.00019 -0.00022 -1.13009 D33 1.63813 0.00000 0.00000 -0.00003 -0.00010 1.63803 D34 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 D35 2.09684 0.00000 0.00000 -0.00034 -0.00012 2.09672 D36 -2.17052 0.00000 0.00000 -0.00037 -0.00015 -2.17067 D37 -2.09684 0.00000 0.00000 -0.00003 0.00012 -2.09672 D38 0.00000 0.00000 0.00000 -0.00019 0.00000 0.00000 D39 2.01583 0.00000 0.00000 -0.00022 -0.00003 2.01580 D40 2.17052 0.00000 0.00000 0.00001 0.00015 2.17067 D41 -2.01583 0.00000 0.00000 -0.00015 0.00003 -2.01580 D42 0.00000 0.00000 0.00000 -0.00018 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.996915D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1401 1.5481 3.3645 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3813 1.5042 1.3335 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3813 1.3335 1.5042 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3813 1.3335 1.5042 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1401 3.3645 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6856 106.6529 116.4786 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.4109 112.917 112.0135 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.8572 113.0522 121.6504 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0614 111.4168 98.0366 -DE/DX = 0.0 ! ! A5 A(3,1,7) 119.6345 112.9069 121.8704 -DE/DX = 0.0 ! ! A6 A(4,1,7) 103.3848 100.0 60.9774 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0614 111.4168 98.0366 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.4109 112.917 112.0135 -DE/DX = 0.0 ! ! A9 A(1,4,9) 103.3848 100.0 60.9774 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6856 106.6529 116.4786 -DE/DX = 0.0 ! ! A11 A(5,4,9) 119.6345 112.9069 121.8704 -DE/DX = 0.0 ! ! A12 A(6,4,9) 118.8572 113.0522 121.6504 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.4339 115.7221 118.983 -DE/DX = 0.0 ! ! A14 A(1,7,14) 121.7154 125.2904 125.2904 -DE/DX = -0.0001 ! ! A15 A(8,7,14) 117.4339 118.983 115.7221 -DE/DX = 0.0 ! ! A16 A(4,9,10) 117.4339 115.7221 118.983 -DE/DX = 0.0 ! ! A17 A(4,9,11) 121.7154 125.2904 125.2904 -DE/DX = -0.0001 ! ! A18 A(10,9,11) 117.4339 118.983 115.7221 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.8572 121.6504 113.0522 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.6345 121.8704 112.9069 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6856 116.4786 106.6529 -DE/DX = 0.0 ! ! A22 A(7,14,15) 118.8572 121.6504 113.0522 -DE/DX = 0.0 ! ! A23 A(7,14,16) 119.6345 121.8704 112.9069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6856 116.4786 106.6529 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.3848 60.9774 100.0 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.4109 112.0135 112.917 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0614 98.0366 111.4168 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.3848 60.9774 100.0 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.4109 112.0135 112.917 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0614 98.0366 111.4168 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4985 120.002 122.8731 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -120.1401 -120.4129 -115.0218 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4985 -120.002 -122.8731 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 124.3614 119.5852 122.1051 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -124.3614 -119.5852 -122.1051 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 120.1401 120.4129 115.0218 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -166.9338 -179.0706 179.8987 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 34.4713 1.7113 0.704 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -17.3813 -57.8775 -0.3831 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -175.9761 122.9044 -179.5779 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 93.8579 60.6144 80.6023 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -64.737 -118.6037 -98.5924 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -93.8579 -60.6144 -80.6023 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 64.737 118.6037 98.5924 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 17.3813 57.8775 0.3831 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 175.9761 -122.9044 179.5779 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 166.9338 179.0706 -179.8987 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -34.4713 -1.7113 -0.704 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -34.4713 -0.704 -1.7113 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 175.9761 179.5779 -122.9044 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 166.9338 -179.8987 179.0706 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 17.3813 0.3831 57.8775 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 34.4713 0.704 1.7113 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -175.9761 -179.5779 122.9044 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -166.9338 179.8987 -179.0706 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -17.3813 -0.3831 -57.8775 -DE/DX = 0.0 ! ! D30 D(1,7,14,11) 64.737 98.5924 118.6037 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) -93.8579 -80.6023 -60.6144 -DE/DX = 0.0 ! ! D32 D(4,9,11,14) -64.737 -98.5924 -118.6037 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 93.8579 80.6023 60.6144 -DE/DX = 0.0 ! ! D34 D(9,11,14,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 120.1401 115.0218 120.4129 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -124.3614 -122.1051 -119.5852 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -120.1401 -115.0218 -120.4129 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4985 122.8731 120.002 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) 124.3614 122.1051 119.5852 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4985 -122.8731 -120.002 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167829 -0.271502 0.005179 2 1 0 -0.033661 0.067094 1.004558 3 1 0 1.164019 -0.072891 -0.343382 4 6 0 -0.897093 1.387233 -0.828158 5 1 0 -0.105963 1.905250 -1.337186 6 1 0 -1.124906 1.766833 0.150622 7 6 0 -0.519095 -1.368027 -0.478422 8 1 0 -0.156504 -1.819793 -1.385616 9 6 0 -1.902253 0.786399 -1.560790 10 1 0 -1.716142 0.609520 -2.606085 11 6 0 -2.895053 0.040314 -0.955971 12 1 0 -3.247245 0.336065 0.014851 13 1 0 -3.622930 -0.465703 -1.562173 14 6 0 -1.830132 -1.618421 -0.122635 15 1 0 -2.155999 -1.363674 0.868788 16 1 0 -2.352947 -2.443844 -0.568369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.073935 1.808584 0.000000 4 C 2.140073 2.418083 2.571994 0.000000 5 H 2.571994 2.977886 2.552164 1.073935 0.000000 6 H 2.418083 2.192974 2.977886 1.074246 1.808584 7 C 1.381340 2.120011 2.128024 2.802972 3.409177 8 H 2.106348 3.047682 2.425221 3.338300 3.725700 9 C 2.802972 3.254235 3.409177 1.381340 2.128024 10 H 3.338300 4.020163 3.725700 2.106348 2.425221 11 C 3.225257 3.468711 4.106599 2.412960 3.376734 12 H 3.468711 3.373275 4.444640 2.709028 3.762712 13 H 4.106599 4.444640 4.955263 3.376734 4.247480 14 C 2.412960 2.709028 3.376734 3.225257 4.106599 15 H 2.709028 2.563172 3.762712 3.468711 4.444640 16 H 3.376734 3.762712 4.247480 4.106599 4.955263 6 7 8 9 10 6 H 0.000000 7 C 3.254235 0.000000 8 H 4.020163 1.076367 0.000000 9 C 2.120011 2.779603 3.141745 0.000000 10 H 3.047682 3.141745 3.134259 1.076367 0.000000 11 C 2.709028 2.802972 3.338300 1.381340 2.106348 12 H 2.563172 3.254235 4.020163 2.120011 3.047682 13 H 3.762712 3.409177 3.725700 2.128024 2.425221 14 C 3.468711 1.381340 2.106348 2.802972 3.338300 15 H 3.373275 2.120011 3.047682 3.254235 4.020163 16 H 4.444640 2.128024 2.425221 3.409177 3.725700 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.073935 1.808584 0.000000 14 C 2.140073 2.418083 2.571994 0.000000 15 H 2.418083 2.192974 2.977886 1.074246 0.000000 16 H 2.571994 2.977886 2.552164 1.073935 1.808584 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 -1.206480 1.070036 0.178267 2 1 0 -1.281586 1.096487 1.249558 3 1 0 -2.123740 1.276082 -0.340881 4 6 0 -1.206480 -1.070036 0.178267 5 1 0 -2.123740 -1.276082 -0.340881 6 1 0 -1.281586 -1.096487 1.249558 7 6 0 0.000000 1.389802 -0.413557 8 1 0 0.000000 1.567129 -1.475217 9 6 0 0.000000 -1.389802 -0.413557 10 1 0 0.000000 -1.567129 -1.475217 11 6 0 1.206480 -1.070036 0.178267 12 1 0 1.281586 -1.096487 1.249558 13 1 0 2.123740 -1.276082 -0.340881 14 6 0 1.206480 1.070036 0.178267 15 1 0 1.281586 1.096487 1.249558 16 1 0 2.123740 1.276082 -0.340881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347439 3.7588183 2.3799385 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09240 -1.03913 -0.94471 -0.87860 Alpha occ. eigenvalues -- -0.77581 -0.72504 -0.66473 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56353 -0.54070 -0.52287 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47657 -0.31349 -0.29216 Alpha virt. eigenvalues -- 0.14567 0.17064 0.26434 0.28749 0.30575 Alpha virt. eigenvalues -- 0.31832 0.34070 0.35696 0.37646 0.38693 Alpha virt. eigenvalues -- 0.38922 0.42529 0.43035 0.48110 0.53556 Alpha virt. eigenvalues -- 0.59317 0.63316 0.84098 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96899 0.98633 1.00480 1.01014 1.07045 Alpha virt. eigenvalues -- 1.08306 1.09482 1.12986 1.16184 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25783 1.31757 1.32580 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37298 1.37346 1.40825 1.41330 Alpha virt. eigenvalues -- 1.43864 1.46678 1.47396 1.61226 1.78566 Alpha virt. eigenvalues -- 1.84896 1.86651 1.97398 2.11060 2.63485 Alpha virt. eigenvalues -- 2.69530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342018 0.395177 0.392467 0.081240 -0.009497 -0.016264 2 H 0.395177 0.477431 -0.023486 -0.016264 0.000226 -0.001572 3 H 0.392467 -0.023486 0.468351 -0.009497 -0.000080 0.000226 4 C 0.081240 -0.016264 -0.009497 5.342018 0.392467 0.395177 5 H -0.009497 0.000226 -0.000080 0.392467 0.468351 -0.023486 6 H -0.016264 -0.001572 0.000226 0.395177 -0.023486 0.477431 7 C 0.439215 -0.054308 -0.044247 -0.032988 0.000418 -0.000077 8 H -0.043511 0.002377 -0.002375 0.000475 -0.000007 -0.000006 9 C -0.032988 -0.000077 0.000418 0.439215 -0.044247 -0.054308 10 H 0.000475 -0.000006 -0.000007 -0.043511 -0.002375 0.002377 11 C -0.020015 0.000332 0.000121 -0.105724 0.003246 0.000912 12 H 0.000332 -0.000069 -0.000004 0.000912 -0.000029 0.001744 13 H 0.000121 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 14 C -0.105724 0.000912 0.003246 -0.020015 0.000121 0.000332 15 H 0.000912 0.001744 -0.000029 0.000332 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000059 0.000121 -0.000001 -0.000004 7 8 9 10 11 12 1 C 0.439215 -0.043511 -0.032988 0.000475 -0.020015 0.000332 2 H -0.054308 0.002377 -0.000077 -0.000006 0.000332 -0.000069 3 H -0.044247 -0.002375 0.000418 -0.000007 0.000121 -0.000004 4 C -0.032988 0.000475 0.439215 -0.043511 -0.105724 0.000912 5 H 0.000418 -0.000007 -0.044247 -0.002375 0.003246 -0.000029 6 H -0.000077 -0.000006 -0.054308 0.002377 0.000912 0.001744 7 C 5.281995 0.407774 -0.086028 -0.000294 -0.032988 -0.000077 8 H 0.407774 0.469844 -0.000294 0.000041 0.000475 -0.000006 9 C -0.086028 -0.000294 5.281995 0.407774 0.439215 -0.054308 10 H -0.000294 0.000041 0.407774 0.469844 -0.043511 0.002377 11 C -0.032988 0.000475 0.439215 -0.043511 5.342018 0.395177 12 H -0.000077 -0.000006 -0.054308 0.002377 0.395177 0.477431 13 H 0.000418 -0.000007 -0.044247 -0.002375 0.392467 -0.023486 14 C 0.439215 -0.043511 -0.032988 0.000475 0.081240 -0.016264 15 H -0.054308 0.002377 -0.000077 -0.000006 -0.016264 -0.001572 16 H -0.044247 -0.002375 0.000418 -0.000007 -0.009497 0.000226 13 14 15 16 1 C 0.000121 -0.105724 0.000912 0.003246 2 H -0.000004 0.000912 0.001744 -0.000029 3 H -0.000001 0.003246 -0.000029 -0.000059 4 C 0.003246 -0.020015 0.000332 0.000121 5 H -0.000059 0.000121 -0.000004 -0.000001 6 H -0.000029 0.000332 -0.000069 -0.000004 7 C 0.000418 0.439215 -0.054308 -0.044247 8 H -0.000007 -0.043511 0.002377 -0.002375 9 C -0.044247 -0.032988 -0.000077 0.000418 10 H -0.002375 0.000475 -0.000006 -0.000007 11 C 0.392467 0.081240 -0.016264 -0.009497 12 H -0.023486 -0.016264 -0.001572 0.000226 13 H 0.468351 -0.009497 0.000226 -0.000080 14 C -0.009497 5.342018 0.395177 0.392467 15 H 0.000226 0.395177 0.477431 -0.023486 16 H -0.000080 0.392467 -0.023486 0.468351 Mulliken atomic charges: 1 1 C -0.427202 2 H 0.217617 3 H 0.214957 4 C -0.427202 5 H 0.214957 6 H 0.217617 7 C -0.219474 8 H 0.208731 9 C -0.219474 10 H 0.208731 11 C -0.427202 12 H 0.217617 13 H 0.214957 14 C -0.427202 15 H 0.217617 16 H 0.214957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 H 0.000000 3 H 0.000000 4 C 0.005372 5 H 0.000000 6 H 0.000000 7 C -0.010743 8 H 0.000000 9 C -0.010743 10 H 0.000000 11 C 0.005372 12 H 0.000000 13 H 0.000000 14 C 0.005372 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.8242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7133 YY= -44.8212 ZZ= -36.1444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9282 ZZ= 2.7486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4151 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4225 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2437 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8293 YYYY= -435.1940 ZZZZ= -89.1230 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4874 XXZZ= -68.2225 YYZZ= -75.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288320166632D+02 E-N=-9.960103367774D+02 KE= 2.312145197257D+02 Symmetry A1 KE= 7.439119915861D+01 Symmetry A2 KE= 3.974669892011D+01 Symmetry B1 KE= 4.104617292918D+01 Symmetry B2 KE= 7.603044871777D+01 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,5,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,9,B10,7,A9,1,D8,0 H,1,B11,3,A10,2,D9,0 H,1,B12,2,A11,12,D10,0 C,11,B13,12,A12,13,D11,0 H,14,B14,11,A13,9,D12,0 H,1,B15,13,A14,12,D13,0 Variables: B1=1.07424596 B2=1.07393517 B3=2.1400725 B4=1.07393517 B5=1.07424596 B6=1.38133983 B7=1.07636685 B8=1.38133983 B9=1.07636685 B10=1.38133983 B11=3.46871135 B12=4.10659861 B13=2.1400725 B14=1.07424596 B15=3.37673445 A1=114.68557097 A2=101.06138923 A3=101.06138923 A4=91.41091237 A5=103.38476815 A6=117.4339137 A7=103.38476815 A8=117.4339137 A9=76.61523185 A10=151.85735001 A11=101.35192387 A12=91.41091237 A13=91.41091237 A14=38.33956511 D1=96.74604748 D2=0. D3=-115.49853327 D4=-124.3614064 D5=93.8578966 D6=0. D7=-93.8578966 D8=-127.74056264 D9=107.06955551 D10=-5.24756793 D11=-102.85842234 D12=120.14006033 D13=107.98163056 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|14-Feb-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||boat TS2||0,1|C,0.1678286666,-0.271502407 2,0.0051787566|H,-0.033660829,0.0670943611,1.004557858|H,1.1640194061, -0.0728913342,-0.3433817173|C,-0.8970925052,1.3872329904,-0.828157961| H,-0.1059627016,1.9052497076,-1.3371855301|H,-1.1249062633,1.766832780 6,0.1506215176|C,-0.5190953239,-1.3680265665,-0.4784222304|H,-0.156503 6122,-1.8197927849,-1.3856157811|C,-1.9022532972,0.7863987108,-1.56078 99735|H,-1.7161417845,0.6095204004,-2.6060852295|C,-2.8950532276,0.040 313965,-0.9559713516|H,-3.2472448218,0.3360648227,0.0148514376|H,-3.62 29295627,-0.4657025958,-1.5621726653|C,-1.8301320558,-1.6184214326,-0. 1226346341|H,-2.1559993875,-1.3636735968,0.868787778|H,-2.352947455,-2 .4438436376,-0.5683688525||Version=IA32W-G03RevE.01|State=1-A1|HF=-231 .6028023|RMSD=2.471e-009|RMSF=4.998e-005|Thermal=0.|Dipole=-0.0160876, 0.0184314,0.0572456|PG=C02V [SGV(C2H2),X(C4H8)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 5 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:06:47 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; -------- boat TS2 -------- Redundant internal coordinates taken from checkpoint file: boatTSopt2.chk Charge = 0 Multiplicity = 1 C,0,0.1678286666,-0.2715024072,0.0051787566 H,0,-0.033660829,0.0670943611,1.004557858 H,0,1.1640194061,-0.0728913342,-0.3433817173 C,0,-0.8970925052,1.3872329904,-0.828157961 H,0,-0.1059627016,1.9052497076,-1.3371855301 H,0,-1.1249062633,1.7668327806,0.1506215176 C,0,-0.5190953239,-1.3680265665,-0.4784222304 H,0,-0.1565036122,-1.8197927849,-1.3856157811 C,0,-1.9022532972,0.7863987108,-1.5607899735 H,0,-1.7161417845,0.6095204004,-2.6060852295 C,0,-2.8950532276,0.040313965,-0.9559713516 H,0,-3.2472448218,0.3360648227,0.0148514376 H,0,-3.6229295627,-0.4657025958,-1.5621726653 C,0,-1.8301320558,-1.6184214326,-0.1226346341 H,0,-2.1559993875,-1.3636735968,0.868787778 H,0,-2.352947455,-2.4438436376,-0.5683688525 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1401 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.3813 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3813 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3813 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3813 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(11,14) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6856 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 91.4109 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 118.8572 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 101.0614 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 119.6345 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 103.3848 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.0614 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.4109 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 103.3848 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6856 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 119.6345 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 118.8572 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 117.4339 calculate D2E/DX2 analytically ! ! A14 A(1,7,14) 121.7154 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 117.4339 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 117.4339 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 121.7154 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4339 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.8572 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.6345 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 114.6856 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 118.8572 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 119.6345 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 114.6856 calculate D2E/DX2 analytically ! ! A25 A(9,11,14) 103.3848 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 91.4109 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 101.0614 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 103.3848 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 91.4109 calculate D2E/DX2 analytically ! ! A30 A(11,14,16) 101.0614 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 115.4985 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -120.1401 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -115.4985 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) 124.3614 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -124.3614 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 120.1401 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -166.9338 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,14) 34.4713 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,8) -17.3813 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,14) -175.9761 calculate D2E/DX2 analytically ! ! D14 D(4,1,7,8) 93.8579 calculate D2E/DX2 analytically ! ! D15 D(4,1,7,14) -64.737 calculate D2E/DX2 analytically ! ! D16 D(1,4,9,10) -93.8579 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,11) 64.737 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,10) 17.3813 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,11) 175.9761 calculate D2E/DX2 analytically ! ! D20 D(6,4,9,10) 166.9338 calculate D2E/DX2 analytically ! ! D21 D(6,4,9,11) -34.4713 calculate D2E/DX2 analytically ! ! D22 D(1,7,14,15) -34.4713 calculate D2E/DX2 analytically ! ! D23 D(1,7,14,16) 175.9761 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 166.9338 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 17.3813 calculate D2E/DX2 analytically ! ! D26 D(4,9,11,12) 34.4713 calculate D2E/DX2 analytically ! ! D27 D(4,9,11,13) -175.9761 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -166.9338 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -17.3813 calculate D2E/DX2 analytically ! ! D30 D(1,7,14,11) 64.737 calculate D2E/DX2 analytically ! ! D31 D(8,7,14,11) -93.8579 calculate D2E/DX2 analytically ! ! D32 D(4,9,11,14) -64.737 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) 93.8579 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,7) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 120.1401 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -124.3614 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,7) -120.1401 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.4985 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,7) 124.3614 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.4985 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167829 -0.271502 0.005179 2 1 0 -0.033661 0.067094 1.004558 3 1 0 1.164019 -0.072891 -0.343382 4 6 0 -0.897093 1.387233 -0.828158 5 1 0 -0.105963 1.905250 -1.337186 6 1 0 -1.124906 1.766833 0.150622 7 6 0 -0.519095 -1.368027 -0.478422 8 1 0 -0.156504 -1.819793 -1.385616 9 6 0 -1.902253 0.786399 -1.560790 10 1 0 -1.716142 0.609520 -2.606085 11 6 0 -2.895053 0.040314 -0.955971 12 1 0 -3.247245 0.336065 0.014851 13 1 0 -3.622930 -0.465703 -1.562173 14 6 0 -1.830132 -1.618421 -0.122635 15 1 0 -2.155999 -1.363674 0.868788 16 1 0 -2.352947 -2.443844 -0.568369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.073935 1.808584 0.000000 4 C 2.140073 2.418083 2.571994 0.000000 5 H 2.571994 2.977886 2.552164 1.073935 0.000000 6 H 2.418083 2.192974 2.977886 1.074246 1.808584 7 C 1.381340 2.120011 2.128024 2.802972 3.409177 8 H 2.106348 3.047682 2.425221 3.338300 3.725700 9 C 2.802972 3.254235 3.409177 1.381340 2.128024 10 H 3.338300 4.020163 3.725700 2.106348 2.425221 11 C 3.225257 3.468711 4.106599 2.412960 3.376734 12 H 3.468711 3.373275 4.444640 2.709028 3.762712 13 H 4.106599 4.444640 4.955263 3.376734 4.247480 14 C 2.412960 2.709028 3.376734 3.225257 4.106599 15 H 2.709028 2.563172 3.762712 3.468711 4.444640 16 H 3.376734 3.762712 4.247480 4.106599 4.955263 6 7 8 9 10 6 H 0.000000 7 C 3.254235 0.000000 8 H 4.020163 1.076367 0.000000 9 C 2.120011 2.779603 3.141745 0.000000 10 H 3.047682 3.141745 3.134259 1.076367 0.000000 11 C 2.709028 2.802972 3.338300 1.381340 2.106348 12 H 2.563172 3.254235 4.020163 2.120011 3.047682 13 H 3.762712 3.409177 3.725700 2.128024 2.425221 14 C 3.468711 1.381340 2.106348 2.802972 3.338300 15 H 3.373275 2.120011 3.047682 3.254235 4.020163 16 H 4.444640 2.128024 2.425221 3.409177 3.725700 11 12 13 14 15 11 C 0.000000 12 H 1.074246 0.000000 13 H 1.073935 1.808584 0.000000 14 C 2.140073 2.418083 2.571994 0.000000 15 H 2.418083 2.192974 2.977886 1.074246 0.000000 16 H 2.571994 2.977886 2.552164 1.073935 1.808584 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 -1.206480 1.070036 0.178267 2 1 0 -1.281586 1.096487 1.249558 3 1 0 -2.123740 1.276082 -0.340881 4 6 0 -1.206480 -1.070036 0.178267 5 1 0 -2.123740 -1.276082 -0.340881 6 1 0 -1.281586 -1.096487 1.249558 7 6 0 0.000000 1.389802 -0.413557 8 1 0 0.000000 1.567129 -1.475217 9 6 0 0.000000 -1.389802 -0.413557 10 1 0 0.000000 -1.567129 -1.475217 11 6 0 1.206480 -1.070036 0.178267 12 1 0 1.281586 -1.096487 1.249558 13 1 0 2.123740 -1.276082 -0.340881 14 6 0 1.206480 1.070036 0.178267 15 1 0 1.281586 1.096487 1.249558 16 1 0 2.123740 1.276082 -0.340881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347439 3.7588183 2.3799385 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 228.8320166632 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: boatTSopt2.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) = -231.602802282 A.U. after 1 cycles Convg = 0.2988D-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= 5.04D-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= 2.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15176 Alpha occ. eigenvalues -- -11.15086 -1.09240 -1.03913 -0.94471 -0.87860 Alpha occ. eigenvalues -- -0.77581 -0.72504 -0.66473 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56353 -0.54070 -0.52287 -0.50449 -0.48514 Alpha occ. eigenvalues -- -0.47657 -0.31349 -0.29216 Alpha virt. eigenvalues -- 0.14567 0.17064 0.26434 0.28749 0.30575 Alpha virt. eigenvalues -- 0.31832 0.34070 0.35696 0.37646 0.38693 Alpha virt. eigenvalues -- 0.38922 0.42529 0.43035 0.48110 0.53556 Alpha virt. eigenvalues -- 0.59317 0.63316 0.84098 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96899 0.98633 1.00480 1.01014 1.07045 Alpha virt. eigenvalues -- 1.08306 1.09482 1.12986 1.16184 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25783 1.31757 1.32580 1.32652 Alpha virt. eigenvalues -- 1.36838 1.37298 1.37346 1.40825 1.41330 Alpha virt. eigenvalues -- 1.43864 1.46678 1.47396 1.61226 1.78566 Alpha virt. eigenvalues -- 1.84896 1.86651 1.97398 2.11060 2.63485 Alpha virt. eigenvalues -- 2.69530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342018 0.395177 0.392467 0.081240 -0.009497 -0.016264 2 H 0.395177 0.477431 -0.023486 -0.016264 0.000226 -0.001572 3 H 0.392467 -0.023486 0.468351 -0.009497 -0.000080 0.000226 4 C 0.081240 -0.016264 -0.009497 5.342018 0.392467 0.395177 5 H -0.009497 0.000226 -0.000080 0.392467 0.468351 -0.023486 6 H -0.016264 -0.001572 0.000226 0.395177 -0.023486 0.477431 7 C 0.439215 -0.054308 -0.044247 -0.032988 0.000418 -0.000077 8 H -0.043511 0.002377 -0.002375 0.000475 -0.000007 -0.000006 9 C -0.032988 -0.000077 0.000418 0.439215 -0.044247 -0.054308 10 H 0.000475 -0.000006 -0.000007 -0.043511 -0.002375 0.002377 11 C -0.020015 0.000332 0.000121 -0.105724 0.003246 0.000912 12 H 0.000332 -0.000069 -0.000004 0.000912 -0.000029 0.001744 13 H 0.000121 -0.000004 -0.000001 0.003246 -0.000059 -0.000029 14 C -0.105724 0.000912 0.003246 -0.020015 0.000121 0.000332 15 H 0.000912 0.001744 -0.000029 0.000332 -0.000004 -0.000069 16 H 0.003246 -0.000029 -0.000059 0.000121 -0.000001 -0.000004 7 8 9 10 11 12 1 C 0.439215 -0.043511 -0.032988 0.000475 -0.020015 0.000332 2 H -0.054308 0.002377 -0.000077 -0.000006 0.000332 -0.000069 3 H -0.044247 -0.002375 0.000418 -0.000007 0.000121 -0.000004 4 C -0.032988 0.000475 0.439215 -0.043511 -0.105724 0.000912 5 H 0.000418 -0.000007 -0.044247 -0.002375 0.003246 -0.000029 6 H -0.000077 -0.000006 -0.054308 0.002377 0.000912 0.001744 7 C 5.281995 0.407774 -0.086028 -0.000294 -0.032988 -0.000077 8 H 0.407774 0.469844 -0.000294 0.000041 0.000475 -0.000006 9 C -0.086028 -0.000294 5.281995 0.407774 0.439215 -0.054308 10 H -0.000294 0.000041 0.407774 0.469844 -0.043511 0.002377 11 C -0.032988 0.000475 0.439215 -0.043511 5.342018 0.395177 12 H -0.000077 -0.000006 -0.054308 0.002377 0.395177 0.477431 13 H 0.000418 -0.000007 -0.044247 -0.002375 0.392467 -0.023486 14 C 0.439215 -0.043511 -0.032988 0.000475 0.081240 -0.016264 15 H -0.054308 0.002377 -0.000077 -0.000006 -0.016264 -0.001572 16 H -0.044247 -0.002375 0.000418 -0.000007 -0.009497 0.000226 13 14 15 16 1 C 0.000121 -0.105724 0.000912 0.003246 2 H -0.000004 0.000912 0.001744 -0.000029 3 H -0.000001 0.003246 -0.000029 -0.000059 4 C 0.003246 -0.020015 0.000332 0.000121 5 H -0.000059 0.000121 -0.000004 -0.000001 6 H -0.000029 0.000332 -0.000069 -0.000004 7 C 0.000418 0.439215 -0.054308 -0.044247 8 H -0.000007 -0.043511 0.002377 -0.002375 9 C -0.044247 -0.032988 -0.000077 0.000418 10 H -0.002375 0.000475 -0.000006 -0.000007 11 C 0.392467 0.081240 -0.016264 -0.009497 12 H -0.023486 -0.016264 -0.001572 0.000226 13 H 0.468351 -0.009497 0.000226 -0.000080 14 C -0.009497 5.342018 0.395177 0.392467 15 H 0.000226 0.395177 0.477431 -0.023486 16 H -0.000080 0.392467 -0.023486 0.468351 Mulliken atomic charges: 1 1 C -0.427202 2 H 0.217617 3 H 0.214957 4 C -0.427202 5 H 0.214957 6 H 0.217617 7 C -0.219474 8 H 0.208731 9 C -0.219474 10 H 0.208731 11 C -0.427202 12 H 0.217617 13 H 0.214957 14 C -0.427202 15 H 0.217617 16 H 0.214957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005372 2 H 0.000000 3 H 0.000000 4 C 0.005372 5 H 0.000000 6 H 0.000000 7 C -0.010743 8 H 0.000000 9 C -0.010743 10 H 0.000000 11 C 0.005372 12 H 0.000000 13 H 0.000000 14 C 0.005372 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064501 2 H 0.003663 3 H 0.004903 4 C 0.064501 5 H 0.004903 6 H 0.003663 7 C -0.168944 8 H 0.022808 9 C -0.168944 10 H 0.022808 11 C 0.064501 12 H 0.003663 13 H 0.004903 14 C 0.064501 15 H 0.003663 16 H 0.004903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073068 2 H 0.000000 3 H 0.000000 4 C 0.073068 5 H 0.000000 6 H 0.000000 7 C -0.146135 8 H 0.000000 9 C -0.146135 10 H 0.000000 11 C 0.073068 12 H 0.000000 13 H 0.000000 14 C 0.073068 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1582 Tot= 0.1582 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7134 YY= -44.8212 ZZ= -36.1444 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9282 ZZ= 2.7486 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4151 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4225 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2437 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.8293 YYYY= -435.1940 ZZZZ= -89.1230 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4874 XXZZ= -68.2225 YYZZ= -75.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288320166632D+02 E-N=-9.960103367658D+02 KE= 2.312145197234D+02 Symmetry A1 KE= 7.439119915678D+01 Symmetry A2 KE= 3.974669891953D+01 Symmetry B1 KE= 4.104617293029D+01 Symmetry B2 KE= 7.603044871676D+01 Exact polarizability: 74.239 0.000 63.748 0.000 0.000 50.334 Approx polarizability: 74.159 0.000 59.556 0.000 0.000 47.591 Full mass-weighted force constant matrix: Low frequencies --- -839.7614 -8.5972 -4.9101 -3.5569 -0.0008 0.0015 Low frequencies --- 0.0023 155.0743 381.9597 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1561863 6.2457373 0.3268562 Diagonal vibrational hyperpolarizability: -0.0000054 0.0000427 -0.5297182 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 -- -839.7614 155.0742 381.9597 Red. masses -- 8.4520 2.2250 5.3995 Frc consts -- 3.5117 0.0315 0.4641 IR Inten -- 1.6085 0.0000 0.0608 Raman Activ -- 26.9673 0.1943 42.1266 Depolar (P) -- 0.7500 0.7500 0.1866 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 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 -0.08 0.00 3 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 0.02 -0.28 -0.01 4 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 0.01 0.29 0.00 5 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 0.02 0.28 -0.01 6 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 0.08 0.00 7 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 8 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 -0.03 9 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 10 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 -0.03 11 6 0.06 0.40 0.03 -0.04 0.01 0.16 -0.01 0.29 0.00 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 6 0.06 -0.40 0.03 0.04 0.01 -0.16 -0.01 -0.29 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 -- 395.1963 441.5778 458.8714 Red. masses -- 4.5465 2.1410 2.1534 Frc consts -- 0.4184 0.2460 0.2672 IR Inten -- 0.0000 12.2141 0.0033 Raman Activ -- 21.0860 18.1821 1.7934 Depolar (P) -- 0.7500 0.7500 0.1192 Depolar (U) -- 0.8571 0.8571 0.2130 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 1 -0.17 0.22 0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 3 1 -0.16 0.23 0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 4 6 0.16 0.21 -0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 1 0.16 0.23 -0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 6 1 0.17 0.22 -0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 7 6 -0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 8 1 -0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 6 0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 10 1 0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 11 6 0.16 -0.21 0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 12 1 0.17 -0.22 0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 13 1 0.16 -0.23 0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 14 6 -0.16 -0.21 -0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 15 1 -0.17 -0.22 -0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 16 1 -0.16 -0.23 -0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.5718 493.9235 858.4174 Red. masses -- 1.7179 1.8137 1.4371 Frc consts -- 0.2138 0.2607 0.6239 IR Inten -- 2.7670 0.0419 0.1268 Raman Activ -- 0.6453 8.1830 5.1459 Depolar (P) -- 0.7500 0.1994 0.7304 Depolar (U) -- 0.8571 0.3325 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.03 0.09 -0.05 0.02 0.03 0.00 0.01 2 1 -0.36 0.09 -0.05 0.32 -0.12 0.04 -0.08 0.21 0.00 3 1 0.04 -0.03 -0.28 -0.03 0.01 0.25 0.03 -0.38 -0.13 4 6 0.09 0.02 0.03 0.09 0.05 0.02 0.03 0.00 0.01 5 1 -0.04 -0.03 0.28 -0.03 -0.01 0.25 0.03 0.38 -0.13 6 1 0.36 0.09 0.05 0.32 0.12 0.04 -0.08 -0.21 0.00 7 6 0.00 -0.03 0.12 0.00 0.10 -0.08 0.00 0.13 0.00 8 1 0.00 -0.13 0.10 0.00 0.31 -0.04 0.00 -0.23 -0.07 9 6 0.00 -0.03 -0.12 0.00 -0.10 -0.08 0.00 -0.13 0.00 10 1 0.00 -0.13 -0.10 0.00 -0.31 -0.04 0.00 0.23 -0.07 11 6 -0.09 0.02 0.03 -0.09 0.05 0.02 -0.03 0.00 0.01 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 6 0.09 0.02 -0.03 -0.09 -0.05 0.02 -0.03 0.00 0.01 15 1 0.36 0.09 -0.05 -0.32 -0.12 0.04 0.08 0.21 0.00 16 1 -0.04 -0.03 -0.28 0.03 0.01 0.25 -0.03 -0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.3310 872.0756 886.1624 Red. masses -- 1.2605 1.4580 1.0876 Frc consts -- 0.5561 0.6533 0.5032 IR Inten -- 15.6332 71.7492 7.6553 Raman Activ -- 1.1140 6.2621 0.6506 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 2 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 3 1 0.06 0.29 -0.05 -0.01 -0.38 -0.04 -0.07 0.37 0.20 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 1 0.06 -0.29 -0.05 0.01 -0.38 0.04 -0.07 -0.37 0.20 6 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 7 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 10 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 11 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 12 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 13 1 0.06 0.29 0.05 -0.01 -0.38 0.04 -0.07 0.37 -0.20 14 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 15 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 16 1 0.06 -0.29 0.05 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2597 1085.2837 1106.0213 Red. masses -- 1.2294 1.0424 1.8275 Frc consts -- 0.6974 0.7234 1.3171 IR Inten -- 0.0000 0.0000 2.6423 Raman Activ -- 0.7718 3.8163 7.1273 Depolar (P) -- 0.7500 0.7500 0.0483 Depolar (U) -- 0.8571 0.8571 0.0922 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 1 -0.20 0.27 0.04 -0.26 -0.24 0.01 -0.07 -0.09 -0.01 3 1 0.11 -0.27 -0.19 0.15 0.25 -0.14 0.20 -0.18 -0.23 4 6 -0.03 0.00 -0.07 -0.01 -0.01 -0.02 0.11 -0.04 0.01 5 1 -0.11 -0.27 0.19 -0.15 0.25 0.14 0.20 0.18 -0.23 6 1 0.20 0.27 -0.04 0.26 -0.24 -0.01 -0.07 0.09 -0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.02 8 1 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 0.11 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 0.02 10 1 0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 0.11 11 6 -0.03 0.00 0.07 -0.01 0.01 0.02 -0.11 -0.04 0.01 12 1 0.20 -0.27 0.04 0.26 0.24 0.01 0.07 0.09 -0.01 13 1 -0.11 0.27 -0.19 -0.15 -0.25 -0.14 -0.20 0.18 -0.23 14 6 0.03 0.00 -0.07 0.01 0.01 -0.02 -0.11 0.04 0.01 15 1 -0.20 -0.27 -0.04 -0.26 0.24 -0.01 0.07 -0.09 -0.01 16 1 0.11 0.27 0.19 0.15 -0.25 0.14 -0.20 -0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2905 1131.2401 1160.7181 Red. masses -- 1.0767 1.9119 1.2580 Frc consts -- 0.7948 1.4415 0.9986 IR Inten -- 0.2033 26.5178 0.1516 Raman Activ -- 0.0001 0.1133 19.2487 Depolar (P) -- 0.7500 0.7500 0.3203 Depolar (U) -- 0.8571 0.8571 0.4852 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 1 0.25 0.25 -0.01 -0.08 0.17 -0.01 0.03 -0.24 0.01 3 1 -0.17 -0.19 0.15 0.32 0.05 -0.27 -0.20 -0.36 0.10 4 6 -0.02 -0.01 -0.03 -0.14 -0.01 -0.01 -0.06 -0.03 0.00 5 1 -0.17 0.19 0.15 -0.32 0.05 0.27 -0.20 0.36 0.10 6 1 0.25 -0.25 -0.01 0.08 0.17 0.01 0.03 0.24 0.01 7 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 -0.03 -0.02 8 1 0.26 0.00 0.00 0.00 0.18 0.07 0.00 0.13 0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 -0.02 10 1 0.26 0.00 0.00 0.00 0.18 -0.07 0.00 -0.13 0.00 11 6 -0.02 0.01 0.03 0.14 -0.01 -0.01 0.06 -0.03 0.00 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 6 -0.02 -0.01 0.03 -0.14 -0.01 0.01 0.06 0.03 0.00 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 -- 1162.6644 1188.1410 1198.1532 Red. masses -- 1.2209 1.2201 1.2365 Frc consts -- 0.9724 1.0148 1.0458 IR Inten -- 31.5456 0.0000 0.0000 Raman Activ -- 2.9791 5.4784 6.9490 Depolar (P) -- 0.7500 0.1497 0.7500 Depolar (U) -- 0.8571 0.2604 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 1 -0.02 0.09 0.03 -0.02 0.38 0.03 0.02 0.36 0.00 3 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 0.05 0.33 0.04 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 0.01 -0.07 0.00 5 1 0.07 -0.35 0.02 -0.06 0.03 0.02 -0.05 0.33 -0.04 6 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 7 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 -0.01 0.00 0.00 8 1 0.00 0.46 0.05 0.00 0.44 0.03 -0.02 0.00 0.00 9 6 0.00 -0.06 0.04 0.00 0.03 -0.05 0.01 0.00 0.00 10 1 0.00 0.46 -0.05 0.00 -0.44 0.03 0.02 0.00 0.00 11 6 -0.02 0.03 -0.03 0.04 0.02 0.02 0.01 0.07 0.00 12 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 13 1 -0.07 -0.35 0.02 0.06 0.03 0.02 -0.05 -0.33 0.04 14 6 0.02 0.03 0.03 0.04 -0.02 0.02 -0.01 0.07 0.00 15 1 0.02 0.09 0.03 0.02 0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 0.05 -0.33 -0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.4540 1396.9177 1403.1977 Red. masses -- 1.2712 1.4486 2.0924 Frc consts -- 1.1119 1.6654 2.4274 IR Inten -- 20.2743 3.5427 2.1009 Raman Activ -- 3.2390 7.0400 2.6131 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 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 0.41 0.06 -0.07 3 1 0.05 -0.13 -0.10 -0.08 -0.11 0.06 -0.07 -0.15 0.04 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 -0.02 0.03 0.09 5 1 -0.05 -0.13 0.10 -0.08 0.11 0.06 0.07 -0.15 -0.04 6 1 0.06 -0.45 0.01 -0.20 0.23 0.05 -0.41 0.06 0.07 7 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 -0.04 0.17 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 -0.04 0.18 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 -0.04 -0.17 10 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 -0.04 -0.18 11 6 0.03 0.07 0.00 -0.05 0.02 -0.05 0.02 0.03 0.09 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 0.10 -0.08 -0.11 -0.06 -0.07 -0.15 -0.04 14 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 -0.02 0.03 -0.09 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 -0.10 -0.08 0.11 -0.06 0.07 -0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.7138 1424.0440 1583.2435 Red. masses -- 1.8759 1.3459 1.3344 Frc consts -- 2.2214 1.6081 1.9707 IR Inten -- 0.1081 0.0000 10.4247 Raman Activ -- 9.9325 8.8542 0.0188 Depolar (P) -- 0.0504 0.7500 0.7500 Depolar (U) -- 0.0960 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 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 3 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 6 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 7 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 10 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 11 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 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 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 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 -- 1599.8973 1671.5119 1687.2074 Red. masses -- 1.1977 1.2693 1.2403 Frc consts -- 1.8063 2.0895 2.0803 IR Inten -- 0.0000 0.5775 8.4325 Raman Activ -- 9.3184 3.5370 10.5492 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 1 0.26 -0.05 0.04 -0.32 0.04 -0.06 0.32 -0.07 0.06 3 1 0.19 0.03 -0.30 -0.16 -0.03 0.33 0.16 0.01 -0.33 4 6 0.01 0.00 -0.03 -0.06 0.01 0.04 -0.06 0.01 0.04 5 1 -0.19 0.03 0.30 0.16 -0.03 -0.33 0.16 -0.01 -0.33 6 1 -0.26 -0.05 -0.04 0.32 0.04 0.06 0.32 0.07 0.06 7 6 -0.08 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 8 1 0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 6 0.08 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 10 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 11 6 0.01 0.00 0.03 0.06 0.01 0.04 0.06 0.01 0.04 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 6 -0.01 0.00 -0.03 -0.06 0.01 -0.04 0.06 -0.01 0.04 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 B2 Frequencies -- 1687.2723 1747.9883 3301.9939 Red. masses -- 1.5087 2.8613 1.0710 Frc consts -- 2.5305 5.1509 6.8800 IR Inten -- 0.0571 0.0000 0.4052 Raman Activ -- 23.4113 22.3028 20.6534 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 0.02 0.00 -0.01 2 1 0.34 -0.09 0.05 0.30 -0.01 0.08 -0.01 0.00 0.19 3 1 0.08 -0.06 -0.27 0.00 -0.01 -0.20 -0.22 0.05 -0.13 4 6 -0.07 -0.02 0.02 0.12 -0.02 -0.03 -0.02 0.00 0.01 5 1 0.08 0.06 -0.27 0.00 -0.01 0.20 0.22 0.05 0.13 6 1 0.34 0.09 0.05 -0.30 -0.01 -0.08 0.01 0.00 -0.19 7 6 0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.01 -0.04 8 1 -0.24 0.00 0.00 -0.38 0.00 0.00 0.00 -0.09 0.54 9 6 0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.01 0.04 10 1 -0.24 0.00 0.00 0.38 0.00 0.00 0.00 -0.09 -0.54 11 6 -0.07 0.02 -0.02 0.12 0.02 0.03 0.02 0.00 0.01 12 1 0.34 -0.09 -0.05 -0.30 0.01 0.08 -0.01 0.00 -0.19 13 1 0.08 -0.06 0.27 0.00 0.01 -0.20 -0.22 0.05 0.13 14 6 -0.07 -0.02 -0.02 -0.12 0.02 -0.03 -0.02 0.00 -0.01 15 1 0.34 0.09 -0.05 0.30 0.01 -0.08 0.01 0.00 0.19 16 1 0.08 0.06 0.27 0.00 0.01 0.20 0.22 0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.8637 3307.2824 3308.9569 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8063 6.9702 6.9371 IR Inten -- 0.0000 27.4979 31.1011 Raman Activ -- 26.9786 77.6079 2.1412 Depolar (P) -- 0.7500 0.7010 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 2 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 3 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 6 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 7 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 10 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 11 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 12 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 13 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 14 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 15 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 16 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.4810 3324.6087 3379.7640 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9316 7.5044 IR Inten -- 30.9594 1.1107 0.0000 Raman Activ -- 0.2694 361.9827 23.4274 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 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 1 -0.02 0.00 0.36 0.02 0.00 -0.36 -0.03 0.00 0.30 3 1 -0.29 0.06 -0.17 0.26 -0.05 0.15 0.34 -0.07 0.19 4 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 5 1 -0.29 -0.06 -0.17 0.26 0.05 0.15 -0.34 -0.07 -0.19 6 1 -0.02 0.00 0.36 0.02 0.00 -0.36 0.03 0.00 -0.30 7 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.04 0.22 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.04 0.22 0.00 0.00 0.00 11 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 12 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 0.03 0.00 0.30 13 1 -0.29 0.06 0.17 -0.26 0.05 0.15 -0.34 0.07 0.19 14 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 15 1 -0.02 0.00 -0.36 -0.02 0.00 -0.36 -0.03 0.00 -0.30 16 1 -0.29 -0.06 0.17 -0.26 -0.05 0.15 0.34 0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.8643 3396.7981 3403.6192 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6027 IR Inten -- 1.5819 12.5340 40.1629 Raman Activ -- 36.1344 92.2709 97.6138 Depolar (P) -- 0.7500 0.7500 0.6036 Depolar (U) -- 0.8571 0.8571 0.7528 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 1 0.03 0.00 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 3 1 -0.33 0.07 -0.18 0.31 -0.07 0.17 -0.30 0.06 -0.17 4 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 5 1 0.33 0.07 0.18 0.31 0.07 0.17 -0.30 -0.06 -0.17 6 1 -0.03 0.00 0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 11 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 12 1 0.03 0.00 0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 13 1 -0.33 0.07 0.18 0.31 -0.07 -0.17 0.30 -0.06 -0.17 14 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 15 1 -0.03 0.00 -0.30 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 0.33 0.07 -0.18 0.31 0.07 -0.17 0.30 0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 397.98085 480.13526 758.31421 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21763 0.18039 0.11422 Rotational constants (GHZ): 4.53474 3.75882 2.37994 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.9 (Joules/Mol) 95.30328 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.12 549.55 568.60 635.33 660.21 (Kelvin) 661.22 710.64 1235.07 1245.02 1254.72 1274.99 1411.81 1561.48 1591.32 1610.41 1627.60 1670.01 1672.81 1709.47 1723.87 1753.08 2009.85 2018.89 2039.77 2048.88 2277.93 2301.89 2404.93 2427.51 2427.61 2514.96 4750.83 4752.08 4758.44 4760.85 4773.11 4783.36 4862.72 4868.62 4887.23 4897.04 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445297 Sum of electronic and thermal Enthalpies= -231.444352 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.563 73.173 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.059 15.601 8.947 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.801 1.379 0.822 Vibration 5 0.817 1.341 0.769 Vibration 6 0.817 1.340 0.767 Vibration 7 0.850 1.264 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128799D-56 -56.890089 -130.994271 Total V=0 0.928151D+13 12.967619 29.859045 Vib (Bot) 0.646785D-69 -69.189240 -159.314113 Vib (Bot) 1 0.130562D+01 0.115815 0.266675 Vib (Bot) 2 0.472713D+00 -0.325402 -0.749266 Vib (Bot) 3 0.452587D+00 -0.344298 -0.792775 Vib (Bot) 4 0.390993D+00 -0.407831 -0.939066 Vib (Bot) 5 0.371012D+00 -0.430612 -0.991521 Vib (Bot) 6 0.370232D+00 -0.431526 -0.993625 Vib (Bot) 7 0.334540D+00 -0.475551 -1.094998 Vib (V=0) 0.466087D+01 0.668467 1.539203 Vib (V=0) 1 0.189808D+01 0.278315 0.640844 Vib (V=0) 2 0.118808D+01 0.074847 0.172341 Vib (V=0) 3 0.117441D+01 0.069822 0.160770 Vib (V=0) 4 0.113472D+01 0.054891 0.126390 Vib (V=0) 5 0.112262D+01 0.050231 0.115661 Vib (V=0) 6 0.112215D+01 0.050051 0.115247 Vib (V=0) 7 0.110160D+01 0.042022 0.096760 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681324D+05 4.833354 11.129209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016153 0.000070121 0.000074317 2 1 -0.000018222 0.000031128 -0.000004122 3 1 0.000004432 -0.000009417 0.000011830 4 6 0.000033443 0.000043190 0.000087847 5 1 -0.000009612 0.000012457 0.000000840 6 1 0.000016411 -0.000022817 0.000022980 7 6 0.000065142 -0.000081941 -0.000154779 8 1 0.000000994 0.000000644 -0.000022317 9 6 0.000029656 -0.000026668 -0.000182547 10 1 0.000009647 -0.000012835 -0.000015546 11 6 -0.000060045 -0.000019834 0.000081866 12 1 0.000012984 -0.000025127 0.000022760 13 1 -0.000008021 0.000013530 0.000000942 14 6 -0.000077335 0.000007096 0.000068337 15 1 -0.000021649 0.000028818 -0.000004341 16 1 0.000006022 -0.000008345 0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182547 RMS 0.000049978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097099 RMS 0.000028896 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 0.00916 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03118 0.03762 0.03994 Eigenvalues --- 0.04921 0.04997 0.05483 0.05884 0.06445 Eigenvalues --- 0.06455 0.06622 0.06645 0.06908 0.07536 Eigenvalues --- 0.08516 0.08740 0.10149 0.13073 0.13203 Eigenvalues --- 0.14254 0.16307 0.22092 0.38589 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40268 0.48044 Eigenvalues --- 0.48541 0.578021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.00366 -0.00161 0.55526 -0.14988 -0.00161 R6 R7 R8 R9 R10 1 -0.00366 -0.14988 0.00000 0.14988 0.00000 R11 R12 R13 R14 R15 1 0.14988 0.00366 0.00161 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55526 0.01237 -0.10164 0.04815 -0.00082 A5 A6 A7 A8 A9 1 0.04026 -0.09566 -0.00082 -0.10164 -0.09566 A10 A11 A12 A13 A14 1 0.01237 0.04026 0.04815 0.01819 0.00000 A15 A16 A17 A18 A19 1 -0.01819 0.01819 0.00000 -0.01819 -0.04815 A20 A21 A22 A23 A24 1 -0.04026 -0.01237 -0.04815 -0.04026 -0.01237 A25 A26 A27 A28 A29 1 0.09566 0.10164 0.00082 0.09566 0.10164 A30 D1 D2 D3 D4 1 0.00082 -0.01061 0.00000 -0.00478 0.00000 D5 D6 D7 D8 D9 1 0.01061 0.00583 -0.00583 0.00478 0.00000 D10 D11 D12 D13 D14 1 -0.11747 -0.11377 0.09362 0.09732 0.04454 D15 D16 D17 D18 D19 1 0.04824 -0.04454 -0.04824 -0.09362 -0.09732 D20 D21 D22 D23 D24 1 0.11747 0.11377 -0.11377 0.09732 -0.11747 D25 D26 D27 D28 D29 1 0.09362 0.11377 -0.09732 0.11747 -0.09362 D30 D31 D32 D33 D34 1 0.04824 0.04454 -0.04824 -0.04454 0.00000 D35 D36 D37 D38 D39 1 -0.00478 0.00583 0.00478 0.00000 0.01061 D40 D41 D42 1 -0.00583 -0.01061 0.00000 Angle between quadratic step and forces= 54.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038463 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R2 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R3 4.04415 -0.00002 0.00000 -0.00017 -0.00017 4.04398 R4 2.61035 0.00010 0.00000 0.00020 0.00020 2.61055 R5 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R6 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R7 2.61035 0.00010 0.00000 0.00020 0.00020 2.61055 R8 2.03404 0.00002 0.00000 0.00001 0.00001 2.03404 R9 2.61035 0.00010 0.00000 0.00020 0.00020 2.61055 R10 2.03404 0.00002 0.00000 0.00001 0.00001 2.03404 R11 2.61035 0.00010 0.00000 0.00020 0.00020 2.61055 R12 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R13 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R14 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04415 -0.00002 0.00000 -0.00017 -0.00017 4.04398 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 1.59542 -0.00003 0.00000 -0.00030 -0.00030 1.59512 A3 2.07445 0.00001 0.00000 -0.00006 -0.00006 2.07439 A4 1.76385 0.00000 0.00000 0.00021 0.00021 1.76406 A5 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A6 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A7 1.76385 0.00000 0.00000 0.00021 0.00021 1.76406 A8 1.59542 -0.00003 0.00000 -0.00030 -0.00030 1.59512 A9 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A10 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A11 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A12 2.07445 0.00001 0.00000 -0.00006 -0.00006 2.07439 A13 2.04961 0.00004 0.00000 0.00029 0.00029 2.04989 A14 2.12433 -0.00009 0.00000 -0.00054 -0.00054 2.12379 A15 2.04961 0.00004 0.00000 0.00029 0.00029 2.04989 A16 2.04961 0.00004 0.00000 0.00029 0.00029 2.04989 A17 2.12433 -0.00009 0.00000 -0.00054 -0.00054 2.12379 A18 2.04961 0.00004 0.00000 0.00029 0.00029 2.04989 A19 2.07445 0.00001 0.00000 -0.00006 -0.00006 2.07439 A20 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.07445 0.00001 0.00000 -0.00006 -0.00006 2.07439 A23 2.08802 -0.00001 0.00000 0.00008 0.00008 2.08810 A24 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A25 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A26 1.59542 -0.00003 0.00000 -0.00030 -0.00030 1.59512 A27 1.76385 0.00000 0.00000 0.00021 0.00021 1.76406 A28 1.80440 0.00002 0.00000 0.00001 0.00001 1.80442 A29 1.59542 -0.00003 0.00000 -0.00030 -0.00030 1.59512 A30 1.76385 0.00000 0.00000 0.00021 0.00021 1.76406 D1 2.01583 0.00000 0.00000 -0.00003 -0.00003 2.01580 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09684 0.00000 0.00000 0.00015 0.00015 -2.09669 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.01583 0.00000 0.00000 0.00003 0.00003 -2.01580 D6 2.17052 0.00000 0.00000 0.00018 0.00018 2.17070 D7 -2.17052 0.00000 0.00000 -0.00018 -0.00018 -2.17070 D8 2.09684 0.00000 0.00000 -0.00015 -0.00015 2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.91354 -0.00001 0.00000 -0.00049 -0.00049 -2.91404 D11 0.60164 -0.00003 0.00000 -0.00064 -0.00064 0.60100 D12 -0.30336 -0.00001 0.00000 -0.00043 -0.00043 -0.30379 D13 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D14 1.63813 0.00000 0.00000 -0.00012 -0.00012 1.63801 D15 -1.12987 -0.00001 0.00000 -0.00028 -0.00028 -1.13015 D16 -1.63813 0.00000 0.00000 0.00012 0.00012 -1.63801 D17 1.12987 0.00001 0.00000 0.00028 0.00028 1.13015 D18 0.30336 0.00001 0.00000 0.00043 0.00043 0.30379 D19 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D20 2.91354 0.00001 0.00000 0.00049 0.00049 2.91404 D21 -0.60164 0.00003 0.00000 0.00064 0.00064 -0.60100 D22 -0.60164 0.00003 0.00000 0.00064 0.00064 -0.60100 D23 3.07136 0.00002 0.00000 0.00058 0.00058 3.07194 D24 2.91354 0.00001 0.00000 0.00049 0.00049 2.91404 D25 0.30336 0.00001 0.00000 0.00043 0.00043 0.30379 D26 0.60164 -0.00003 0.00000 -0.00064 -0.00064 0.60100 D27 -3.07136 -0.00002 0.00000 -0.00058 -0.00058 -3.07194 D28 -2.91354 -0.00001 0.00000 -0.00049 -0.00049 -2.91404 D29 -0.30336 -0.00001 0.00000 -0.00043 -0.00043 -0.30379 D30 1.12987 0.00001 0.00000 0.00028 0.00028 1.13015 D31 -1.63813 0.00000 0.00000 0.00012 0.00012 -1.63801 D32 -1.12987 -0.00001 0.00000 -0.00028 -0.00028 -1.13015 D33 1.63813 0.00000 0.00000 -0.00012 -0.00012 1.63801 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09684 0.00000 0.00000 -0.00015 -0.00015 2.09669 D36 -2.17052 0.00000 0.00000 -0.00018 -0.00018 -2.17070 D37 -2.09684 0.00000 0.00000 0.00015 0.00015 -2.09669 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.01583 0.00000 0.00000 -0.00003 -0.00003 2.01580 D40 2.17052 0.00000 0.00000 0.00018 0.00018 2.17070 D41 -2.01583 0.00000 0.00000 0.00003 0.00003 -2.01580 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-2.080774D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1401 -DE/DX = 0.0 ! ! R4 R(1,7) 1.3813 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3813 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3813 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0764 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3813 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0739 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0739 -DE/DX = 0.0 ! ! R16 R(11,14) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6856 -DE/DX = 0.0 ! ! A2 A(2,1,4) 91.4109 -DE/DX = 0.0 ! ! A3 A(2,1,7) 118.8572 -DE/DX = 0.0 ! ! A4 A(3,1,4) 101.0614 -DE/DX = 0.0 ! ! A5 A(3,1,7) 119.6345 -DE/DX = 0.0 ! ! A6 A(4,1,7) 103.3848 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.0614 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.4109 -DE/DX = 0.0 ! ! A9 A(1,4,9) 103.3848 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6856 -DE/DX = 0.0 ! ! A11 A(5,4,9) 119.6345 -DE/DX = 0.0 ! ! A12 A(6,4,9) 118.8572 -DE/DX = 0.0 ! ! A13 A(1,7,8) 117.4339 -DE/DX = 0.0 ! ! A14 A(1,7,14) 121.7154 -DE/DX = -0.0001 ! ! A15 A(8,7,14) 117.4339 -DE/DX = 0.0 ! ! A16 A(4,9,10) 117.4339 -DE/DX = 0.0 ! ! A17 A(4,9,11) 121.7154 -DE/DX = -0.0001 ! ! A18 A(10,9,11) 117.4339 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.8572 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.6345 -DE/DX = 0.0 ! ! A21 A(12,11,13) 114.6856 -DE/DX = 0.0 ! ! A22 A(7,14,15) 118.8572 -DE/DX = 0.0 ! ! A23 A(7,14,16) 119.6345 -DE/DX = 0.0 ! ! A24 A(15,14,16) 114.6856 -DE/DX = 0.0 ! ! A25 A(9,11,14) 103.3848 -DE/DX = 0.0 ! ! A26 A(12,11,14) 91.4109 -DE/DX = 0.0 ! ! A27 A(13,11,14) 101.0614 -DE/DX = 0.0 ! ! A28 A(7,14,11) 103.3848 -DE/DX = 0.0 ! ! A29 A(11,14,15) 91.4109 -DE/DX = 0.0 ! ! A30 A(11,14,16) 101.0614 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.4985 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -120.1401 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -115.4985 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 124.3614 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -124.3614 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 120.1401 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -166.9338 -DE/DX = 0.0 ! ! D11 D(2,1,7,14) 34.4713 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -17.3813 -DE/DX = 0.0 ! ! D13 D(3,1,7,14) -175.9761 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 93.8579 -DE/DX = 0.0 ! ! D15 D(4,1,7,14) -64.737 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -93.8579 -DE/DX = 0.0 ! ! D17 D(1,4,9,11) 64.737 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) 17.3813 -DE/DX = 0.0 ! ! D19 D(5,4,9,11) 175.9761 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 166.9338 -DE/DX = 0.0 ! ! D21 D(6,4,9,11) -34.4713 -DE/DX = 0.0 ! ! D22 D(1,7,14,15) -34.4713 -DE/DX = 0.0 ! ! D23 D(1,7,14,16) 175.9761 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 166.9338 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 17.3813 -DE/DX = 0.0 ! ! D26 D(4,9,11,12) 34.4713 -DE/DX = 0.0 ! ! D27 D(4,9,11,13) -175.9761 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -166.9338 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -17.3813 -DE/DX = 0.0 ! ! D30 D(1,7,14,11) 64.737 -DE/DX = 0.0 ! ! D31 D(8,7,14,11) -93.8579 -DE/DX = 0.0 ! ! D32 D(4,9,11,14) -64.737 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 93.8579 -DE/DX = 0.0 ! ! D34 D(9,11,14,7) 0.0 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 120.1401 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -124.3614 -DE/DX = 0.0 ! ! D37 D(12,11,14,7) -120.1401 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 0.0 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.4985 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) 124.3614 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.4985 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 16:07:19 2011.