Entering Link 1 = C:\G03W\l1.exe PID= 4804. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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-Dec-2010 ****************************************** %chk=DATS_2BL_BONDDERIV_optfreq.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------------------------- DA transition state optimisation+frequency Bond/Derivative ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 C 3 B6 1 A5 5 D4 0 H 7 B7 3 A6 1 D5 0 H 7 B8 3 A7 1 D6 0 H 5 B9 1 A8 3 D7 0 C 7 B10 3 A9 1 D8 0 H 11 B11 7 A10 3 D9 0 H 11 B12 7 A11 3 D10 0 C 11 B13 7 A12 3 D11 0 H 14 B14 11 A13 7 D12 0 H 14 B15 11 A14 7 D13 0 Variables: B1 1.10182 B2 1.39751 B3 1.10182 B4 1.38185 B5 1.09888 B6 1.38176 B7 1.09884 B8 1.10077 B9 1.10078 B10 2.11953 B11 1.09964 B12 1.10022 B13 1.38287 B14 1.09965 B15 1.10024 A1 118.37961 A2 118.38263 A3 121.18195 A4 120.00728 A5 121.17603 A6 120.01324 A7 121.24554 A8 121.24348 A9 99.37797 A10 90.90114 A11 90.15456 A12 109.9405 A13 120.01567 A14 119.99096 D1 -0.0074 D2 169.83381 D3 -169.06867 D4 0. D5 169.05095 D6 -34.66501 D7 34.68073 D8 59.72285 D9 70.73288 D10 -174.00469 D11 -51.81208 D12 103.24212 D13 -102.29738 The following ModRedundant input section has been read: B 5 14 D B 7 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 estimate D2E/DX2 ! ! R2 R(1,3) 1.3975 estimate D2E/DX2 ! ! R3 R(1,5) 1.3818 estimate D2E/DX2 ! ! R4 R(1,14) 2.7119 estimate D2E/DX2 ! ! R5 R(3,4) 1.1018 estimate D2E/DX2 ! ! R6 R(3,7) 1.3818 estimate D2E/DX2 ! ! R7 R(3,11) 2.7122 estimate D2E/DX2 ! ! R8 R(5,6) 1.0989 estimate D2E/DX2 ! ! R9 R(5,10) 1.1008 estimate D2E/DX2 ! ! R10 R(5,14) 2.1188 calc D2E/DXDY, step= 0.0026 ! ! R11 R(5,15) 2.4028 estimate D2E/DX2 ! ! R12 R(5,16) 2.3902 estimate D2E/DX2 ! ! R13 R(6,14) 2.5756 estimate D2E/DX2 ! ! R14 R(7,8) 1.0988 estimate D2E/DX2 ! ! R15 R(7,9) 1.1008 estimate D2E/DX2 ! ! R16 R(7,11) 2.1195 calc D2E/DXDY, step= 0.0026 ! ! R17 R(7,12) 2.4031 estimate D2E/DX2 ! ! R18 R(7,13) 2.3907 estimate D2E/DX2 ! ! R19 R(8,11) 2.5763 estimate D2E/DX2 ! ! R20 R(9,11) 2.3687 estimate D2E/DX2 ! ! R21 R(10,14) 2.3686 estimate D2E/DX2 ! ! R22 R(11,12) 1.0996 estimate D2E/DX2 ! ! R23 R(11,13) 1.1002 estimate D2E/DX2 ! ! R24 R(11,14) 1.3829 estimate D2E/DX2 ! ! R25 R(14,15) 1.0996 estimate D2E/DX2 ! ! R26 R(14,16) 1.1002 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.3796 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6573 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.182 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.3826 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.176 estimate D2E/DX2 ! ! A6 A(4,3,7) 119.6591 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0073 estimate D2E/DX2 ! ! A8 A(1,5,10) 121.2435 estimate D2E/DX2 ! ! A9 A(6,5,10) 114.726 estimate D2E/DX2 ! ! A10 A(3,7,8) 120.0132 estimate D2E/DX2 ! ! A11 A(3,7,9) 121.2455 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.7295 estimate D2E/DX2 ! ! A13 A(12,11,13) 115.2563 estimate D2E/DX2 ! ! A14 A(12,11,14) 120.0187 estimate D2E/DX2 ! ! A15 A(13,11,14) 119.9937 estimate D2E/DX2 ! ! A16 A(11,14,15) 120.0157 estimate D2E/DX2 ! ! A17 A(11,14,16) 119.991 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.2533 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0074 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -169.8412 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 169.8338 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.6447 estimate D2E/DX2 ! ! D6 D(2,1,5,10) -155.6059 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -169.0687 estimate D2E/DX2 ! ! D8 D(3,1,5,10) 34.6807 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 169.051 estimate D2E/DX2 ! ! D10 D(1,3,7,9) -34.665 estimate D2E/DX2 ! ! D11 D(4,3,7,8) -0.6551 estimate D2E/DX2 ! ! D12 D(4,3,7,9) 155.629 estimate D2E/DX2 ! ! D13 D(12,11,14,15) 0.0075 estimate D2E/DX2 ! ! D14 D(12,11,14,16) 154.468 estimate D2E/DX2 ! ! D15 D(13,11,14,15) -154.4761 estimate D2E/DX2 ! ! D16 D(13,11,14,16) -0.0156 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.101824 3 6 0 1.229554 0.000000 -0.664252 4 1 0 2.151117 0.000125 -0.060330 5 6 0 -1.182583 0.208514 -0.683754 6 1 0 -2.114716 0.383741 -0.128803 7 6 0 1.305775 0.208514 -2.028063 8 1 0 2.280709 0.384054 -2.503614 9 1 0 0.522255 -0.161535 -2.706922 10 1 0 -1.321026 -0.161770 -1.711098 11 6 0 0.427200 2.134543 -2.132610 12 1 0 1.310603 2.582475 -1.654938 13 1 0 0.458458 2.092414 -3.231575 14 6 0 -0.789367 2.134288 -1.475111 15 1 0 -0.873881 2.582142 -0.474358 16 1 0 -1.725823 2.092214 -2.051134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101824 0.000000 3 C 1.397509 2.151935 0.000000 4 H 2.151962 2.444976 1.101816 0.000000 5 C 1.381847 2.151806 2.421211 3.397887 0.000000 6 H 2.153108 2.476636 3.408534 4.283594 1.098885 7 C 2.421068 3.397752 1.381763 2.151744 2.828267 8 H 3.408403 4.283493 2.153062 2.476657 3.916260 9 H 2.761570 3.847777 2.167687 3.111876 2.671445 10 H 2.167749 3.111882 2.761795 3.847989 1.100778 11 C 3.047425 3.898761 2.712217 3.438309 2.898305 12 H 3.335518 3.998324 2.767166 3.149249 3.576991 13 H 3.877042 4.833914 3.400578 4.159273 3.568401 14 C 2.711870 3.437859 3.047740 3.899064 2.118837 15 H 2.766973 3.148885 3.335859 3.998605 2.402760 16 H 3.400438 4.158963 3.877506 4.834335 2.390223 6 7 8 9 10 6 H 0.000000 7 C 3.916332 0.000000 8 H 4.995947 1.098843 0.000000 9 H 3.727954 1.100768 1.852339 0.000000 10 H 1.852346 2.671640 3.728068 2.095077 0.000000 11 C 3.679931 2.119530 2.576305 2.368722 2.916679 12 H 4.346991 2.403109 2.548414 3.042656 3.802566 13 H 4.378126 2.390704 2.601734 2.315085 3.249578 14 C 2.575560 2.898962 3.680558 2.916936 2.368593 15 H 2.547950 3.577571 4.347517 3.802802 3.042782 16 H 2.601053 3.569236 4.378909 3.250123 2.315152 11 12 13 14 15 11 C 0.000000 12 H 1.099643 0.000000 13 H 1.100216 1.857981 0.000000 14 C 1.382875 2.154782 2.154991 0.000000 15 H 2.154753 2.483091 3.101162 1.099647 0.000000 16 H 2.154980 3.101163 2.482846 1.100238 1.857972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253862 0.701587 -0.286361 2 1 0 1.840897 1.226775 -1.056805 3 6 0 1.257308 -0.695918 -0.286413 4 1 0 1.846807 -1.218194 -1.056945 5 6 0 0.380147 1.414867 0.511984 6 1 0 0.265640 2.498475 0.369754 7 6 0 0.387120 -1.413392 0.511880 8 1 0 0.277588 -2.497458 0.369541 9 1 0 0.091824 -1.047470 1.507165 10 1 0 0.086850 1.047601 1.507376 11 6 0 -1.454690 -0.694610 -0.251991 12 1 0 -1.299453 -1.244384 -1.191600 13 1 0 -1.997634 -1.245831 0.530211 14 6 0 -1.457757 0.688261 -0.251969 15 1 0 -1.305078 1.238700 -1.191612 16 1 0 -2.003380 1.237008 0.530140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773988 3.8571752 2.4535976 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9992951602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.175183 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484604 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087491 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031125 Diff=-0.564D-01 RMSDP= 0.814D-03. It= 5 PL= 0.550D-03 DiagD=F ESCF= 3.041734 Diff= 0.106D-01 RMSDP= 0.604D-03. 3-point extrapolation. It= 6 PL= 0.334D-03 DiagD=F ESCF= 3.039921 Diff=-0.181D-02 RMSDP= 0.109D-02. It= 7 PL= 0.115D-02 DiagD=F ESCF= 3.037754 Diff=-0.217D-02 RMSDP= 0.786D-03. It= 8 PL= 0.454D-03 DiagD=F ESCF= 3.041600 Diff= 0.385D-02 RMSDP= 0.593D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039860 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.689D-04 DiagD=F ESCF= 3.035140 Diff=-0.472D-02 RMSDP= 0.154D-03. 4-point extrapolation. It= 11 PL= 0.502D-04 DiagD=F ESCF= 3.037679 Diff= 0.254D-02 RMSDP= 0.116D-03. It= 12 PL= 0.574D-04 DiagD=F ESCF= 3.037751 Diff= 0.713D-04 RMSDP= 0.634D-03. It= 13 PL= 0.497D-04 DiagD=F ESCF= 3.036470 Diff=-0.128D-02 RMSDP= 0.864D-04. It= 14 PL= 0.266D-04 DiagD=F ESCF= 3.037575 Diff= 0.111D-02 RMSDP= 0.661D-04. 3-point extrapolation. It= 15 PL= 0.189D-04 DiagD=F ESCF= 3.037554 Diff=-0.216D-04 RMSDP= 0.152D-03. It= 16 PL= 0.694D-04 DiagD=F ESCF= 3.037541 Diff=-0.127D-04 RMSDP= 0.782D-04. It= 17 PL= 0.214D-04 DiagD=F ESCF= 3.037566 Diff= 0.245D-04 RMSDP= 0.594D-04. It= 18 PL= 0.157D-04 DiagD=F ESCF= 3.037548 Diff=-0.174D-04 RMSDP= 0.162D-03. It= 19 PL= 0.573D-05 DiagD=F ESCF= 3.037472 Diff=-0.765D-04 RMSDP= 0.555D-05. 4-point extrapolation. It= 20 PL= 0.378D-05 DiagD=F ESCF= 3.037525 Diff= 0.535D-04 RMSDP= 0.404D-05. It= 21 PL= 0.135D-05 DiagD=F ESCF= 3.037527 Diff= 0.157D-05 RMSDP= 0.463D-05. It= 22 PL= 0.139D-05 DiagD=F ESCF= 3.037525 Diff=-0.171D-05 RMSDP= 0.230D-05. It= 23 PL= 0.935D-06 DiagD=F ESCF= 3.037525 Diff=-0.156D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 24 PL= 0.644D-06 DiagD=F ESCF= 3.037525 Diff=-0.148D-07 RMSDP= 0.445D-05. It= 25 PL= 0.255D-05 DiagD=F ESCF= 3.037525 Diff=-0.673D-08 RMSDP= 0.200D-05. It= 26 PL= 0.760D-06 DiagD=F ESCF= 3.037525 Diff= 0.134D-07 RMSDP= 0.152D-05. It= 27 PL= 0.524D-06 DiagD=F ESCF= 3.037525 Diff=-0.113D-07 RMSDP= 0.404D-05. It= 28 PL= 0.113D-06 DiagD=F ESCF= 3.037525 Diff=-0.477D-07 RMSDP= 0.169D-06. 4-point extrapolation. It= 29 PL= 0.565D-07 DiagD=F ESCF= 3.037525 Diff= 0.327D-07 RMSDP= 0.123D-06. It= 30 PL= 0.307D-07 DiagD=F ESCF= 3.037525 Diff= 0.103D-08 RMSDP= 0.197D-06. It= 31 PL= 0.230D-07 DiagD=F ESCF= 3.037525 Diff=-0.122D-08 RMSDP= 0.494D-07. Energy= 0.111629170536 NIter= 32. Dipole moment= -0.215029 -0.000351 0.049538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36483 -1.17082 -1.10546 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58398 -0.53128 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46894 -0.45569 -0.43855 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32396 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165102 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165014 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169082 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897648 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897635 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890096 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892016 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895423 0.000000 0.000000 0.000000 14 C 0.000000 4.212054 0.000000 0.000000 15 H 0.000000 0.000000 0.892030 0.000000 16 H 0.000000 0.000000 0.000000 0.895423 Mulliken atomic charges: 1 1 C -0.165102 2 H 0.121456 3 C -0.165014 4 H 0.121461 5 C -0.169082 6 H 0.102352 7 C -0.169169 8 H 0.102365 9 H 0.109914 10 H 0.109904 11 C -0.212140 12 H 0.107984 13 H 0.104577 14 C -0.212054 15 H 0.107970 16 H 0.104577 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043647 2 H 0.000000 3 C -0.043553 4 H 0.000000 5 C 0.043175 6 H 0.000000 7 C 0.043110 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000422 12 H 0.000000 13 H 0.000000 14 C 0.000492 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091863 0.000020670 0.000007142 2 1 -0.000024686 -0.000001040 0.000004470 3 6 -0.000079603 0.000041900 0.000120899 4 1 0.000019452 -0.000006832 -0.000010436 5 6 -0.000084125 0.000005678 -0.000022093 6 1 0.000007722 -0.000015035 0.000024127 7 6 0.000005331 0.000037973 -0.000146710 8 1 0.000032949 -0.000009138 0.000008621 9 1 -0.000010082 -0.000000463 0.000011854 10 1 0.000021701 0.000002581 -0.000000406 11 6 0.000092613 0.000006035 -0.000047901 12 1 -0.000010699 -0.000050007 0.000024487 13 1 -0.000014776 -0.000004557 -0.000003209 14 6 -0.000084786 0.000011934 0.000036432 15 1 0.000026819 -0.000040788 0.000008192 16 1 0.000010308 0.000001087 -0.000015469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146710 RMS 0.000043789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130624 RMS 0.000027858 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043171 RMS(Int)= 0.00050659 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00050659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000282 0.000220 -0.000139 2 1 0 0.000051 0.000205 1.101685 3 6 0 1.229861 -0.000086 -0.664187 4 1 0 2.151422 -0.000078 -0.060262 5 6 0 -1.182251 0.209071 -0.684263 6 1 0 -2.114630 0.383847 -0.128920 7 6 0 1.305870 0.208335 -2.027998 8 1 0 2.280617 0.383853 -2.503775 9 1 0 0.522169 -0.161750 -2.706674 10 1 0 -1.320631 -0.161662 -1.711606 11 6 0 0.426944 2.134249 -2.132336 12 1 0 1.310337 2.582187 -1.654583 13 1 0 0.458235 2.092151 -3.231323 14 6 0 -0.789738 2.134170 -1.474889 15 1 0 -0.874128 2.582472 -0.474201 16 1 0 -1.726135 2.092537 -2.051265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101824 0.000000 3 C 1.397434 2.151914 0.000000 4 H 2.151979 2.445100 1.101816 0.000000 5 C 1.382038 2.151992 2.421246 3.398013 0.000000 6 H 2.153278 2.476579 3.408743 4.283842 1.099219 7 C 2.420760 3.397557 1.381737 2.151831 2.827785 8 H 3.408122 4.283399 2.153041 2.476863 3.915690 9 H 2.761147 3.847393 2.167653 3.111929 2.670712 10 H 2.167979 3.112074 2.761919 3.848141 1.100921 11 C 3.046701 3.898111 2.712107 3.438410 2.897022 12 H 3.334664 3.997561 2.766856 3.149186 3.575779 13 H 3.876395 4.833334 3.400448 4.159318 3.567170 14 C 2.711598 3.437486 3.048125 3.899565 2.117820 15 H 2.767193 3.148922 3.336535 3.999357 2.402519 16 H 3.400798 4.159166 3.878269 4.835140 2.389969 6 7 8 9 10 6 H 0.000000 7 C 3.916263 0.000000 8 H 4.995811 1.098774 0.000000 9 H 3.727627 1.100796 1.852293 0.000000 10 H 1.852811 2.671236 3.727479 2.094295 0.000000 11 C 3.679291 2.119562 2.576423 2.368659 2.915860 12 H 4.346348 2.403046 2.548576 3.042580 3.801835 13 H 4.377538 2.390657 2.601669 2.315041 3.248626 14 C 2.574996 2.899369 3.680937 2.917129 2.368275 15 H 2.547944 3.578156 4.348046 3.803200 3.043157 16 H 2.601147 3.569848 4.379318 3.250576 2.315430 11 12 13 14 15 11 C 0.000000 12 H 1.099672 0.000000 13 H 1.100238 1.858042 0.000000 14 C 1.382950 2.154838 2.155054 0.000000 15 H 2.154786 2.482979 3.101181 1.099760 0.000000 16 H 2.155008 3.101173 2.482742 1.100355 1.858247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249894 0.708149 -0.286261 2 1 0 1.834094 1.236814 -1.056481 3 6 0 1.261295 -0.689239 -0.286445 4 1 0 1.853803 -1.208207 -1.056903 5 6 0 0.371777 1.416351 0.512106 6 1 0 0.251892 2.499743 0.370084 7 6 0 0.394943 -1.411339 0.511805 8 1 0 0.291162 -2.495914 0.369567 9 1 0 0.097623 -1.046901 1.507062 10 1 0 0.080747 1.047326 1.507671 11 6 0 -1.450564 -0.702080 -0.252131 12 1 0 -1.292202 -1.250844 -1.191843 13 1 0 -1.990617 -1.256377 0.529932 14 6 0 -1.461350 0.680828 -0.251971 15 1 0 -1.311915 1.232057 -1.191806 16 1 0 -2.010554 1.226285 0.530098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780618 3.8576294 2.4540313 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0028309586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788849 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427601 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070864 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025920 Diff=-0.449D-01 RMSDP= 0.244D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037705 Diff= 0.118D-01 RMSDP= 0.131D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.037602 Diff=-0.103D-03 RMSDP= 0.149D-03. It= 7 PL= 0.587D-04 DiagD=F ESCF= 3.037514 Diff=-0.886D-04 RMSDP= 0.411D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037538 Diff= 0.240D-04 RMSDP= 0.310D-04. 3-point extrapolation. It= 9 PL= 0.194D-04 DiagD=F ESCF= 3.037533 Diff=-0.477D-05 RMSDP= 0.590D-04. It= 10 PL= 0.630D-04 DiagD=F ESCF= 3.037528 Diff=-0.479D-05 RMSDP= 0.395D-04. It= 11 PL= 0.240D-04 DiagD=F ESCF= 3.037537 Diff= 0.869D-05 RMSDP= 0.298D-04. It= 12 PL= 0.150D-04 DiagD=F ESCF= 3.037532 Diff=-0.438D-05 RMSDP= 0.623D-04. 3-point extrapolation. It= 13 PL= 0.256D-05 DiagD=F ESCF= 3.037520 Diff=-0.122D-04 RMSDP= 0.736D-05. It= 14 PL= 0.193D-05 DiagD=F ESCF= 3.037528 Diff= 0.758D-05 RMSDP= 0.537D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037527 Diff=-0.106D-05 RMSDP= 0.114D-04. It= 16 PL= 0.666D-06 DiagD=F ESCF= 3.037526 Diff=-0.409D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.440D-06 DiagD=F ESCF= 3.037527 Diff= 0.228D-06 RMSDP= 0.984D-06. It= 18 PL= 0.413D-06 DiagD=F ESCF= 3.037527 Diff= 0.142D-07 RMSDP= 0.678D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037527 Diff=-0.224D-07 RMSDP= 0.514D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 3.037527 Diff=-0.131D-08 RMSDP= 0.389D-06. 3-point extrapolation. It= 21 PL= 0.121D-06 DiagD=F ESCF= 3.037527 Diff=-0.749D-09 RMSDP= 0.113D-05. It= 22 PL= 0.528D-06 DiagD=F ESCF= 3.037527 Diff=-0.259D-09 RMSDP= 0.440D-06. It= 23 PL= 0.133D-06 DiagD=F ESCF= 3.037527 Diff= 0.536D-09 RMSDP= 0.332D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037527 Diff=-0.544D-09 RMSDP= 0.849D-06. It= 25 PL= 0.354D-07 DiagD=F ESCF= 3.037527 Diff=-0.214D-08 RMSDP= 0.462D-07. Energy= 0.111629230755 NIter= 26. Dipole moment= -0.215252 -0.001310 0.049502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099169 0.000010737 -0.000007403 2 1 -0.000036138 -0.000008835 -0.000004883 3 6 -0.000163228 0.000037749 0.000285013 4 1 0.000017879 -0.000014877 -0.000018625 5 6 -0.000212515 0.000108050 0.000017269 6 1 0.000183691 -0.000040445 -0.000109329 7 6 -0.000075656 0.000191154 -0.000309545 8 1 0.000074849 -0.000004910 -0.000008626 9 1 0.000012454 -0.000020888 0.000013951 10 1 0.000016449 0.000014182 0.000104607 11 6 0.000263771 -0.000092884 -0.000106205 12 1 -0.000032269 -0.000040117 0.000009455 13 1 -0.000019297 0.000016075 0.000011268 14 6 -0.000208860 -0.000123222 0.000153794 15 1 0.000015658 -0.000053907 -0.000063770 16 1 0.000064044 0.000022138 0.000033028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309545 RMS 0.000109010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000314076 RMS 0.000067454 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00043176 RMS(Int)= 0.00050661 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00050661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000114 -0.000086 0.000293 2 1 0 -0.000110 -0.000203 1.102117 3 6 0 1.229282 0.000219 -0.664092 4 1 0 2.150972 0.000330 -0.060364 5 6 0 -1.182580 0.208334 -0.683640 6 1 0 -2.114802 0.383541 -0.128969 7 6 0 1.305168 0.209071 -2.028064 8 1 0 2.280563 0.384159 -2.503605 9 1 0 0.521614 -0.161428 -2.706870 10 1 0 -1.320771 -0.161985 -1.711035 11 6 0 0.427589 2.134425 -2.132799 12 1 0 1.310869 2.582805 -1.655059 13 1 0 0.458519 2.092738 -3.231907 14 6 0 -0.788997 2.133995 -1.475175 15 1 0 -0.873438 2.581854 -0.474385 16 1 0 -1.725490 2.091951 -2.051183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101824 0.000000 3 C 1.397434 2.151952 0.000000 4 H 2.151941 2.445100 1.101816 0.000000 5 C 1.381821 2.151894 2.420903 3.397691 0.000000 6 H 2.153087 2.476843 3.408253 4.283501 1.098815 7 C 2.421102 3.397878 1.381954 2.151929 2.827784 8 H 3.408612 4.283741 2.153232 2.476600 3.916191 9 H 2.761695 3.847930 2.167917 3.112068 2.671041 10 H 2.167715 3.111935 2.761371 3.847605 1.100806 11 C 3.047810 3.899262 2.711945 3.437935 2.898712 12 H 3.336194 3.999077 2.767385 3.149286 3.577576 13 H 3.877805 4.834719 3.400939 4.159477 3.569013 14 C 2.711760 3.437961 3.047015 3.898414 2.118868 15 H 2.766664 3.148822 3.335005 3.997841 2.402697 16 H 3.400308 4.159007 3.876859 4.833755 2.390175 6 7 8 9 10 6 H 0.000000 7 C 3.915762 0.000000 8 H 4.995811 1.099178 0.000000 9 H 3.727365 1.100910 1.852804 0.000000 10 H 1.852300 2.670907 3.727741 2.094294 0.000000 11 C 3.680310 2.118514 2.575741 2.368404 2.916873 12 H 4.347520 2.402869 2.548407 3.043031 3.802964 13 H 4.378534 2.390451 2.601828 2.315363 3.250031 14 C 2.575678 2.897679 3.679918 2.916116 2.368530 15 H 2.548113 3.576358 4.346874 3.802072 3.042706 16 H 2.600987 3.568005 4.378321 3.249171 2.315108 11 12 13 14 15 11 C 0.000000 12 H 1.099756 0.000000 13 H 1.100333 1.858256 0.000000 14 C 1.382950 2.154815 2.155019 0.000000 15 H 2.154808 2.482979 3.101173 1.099676 0.000000 16 H 2.155044 3.101181 2.482742 1.100260 1.858033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257881 -0.694923 -0.286393 2 1 0 -1.847944 -1.216815 -1.056763 3 6 0 -1.253367 0.702503 -0.286313 4 1 0 -1.840045 1.228273 -1.056621 5 6 0 -0.387983 -1.412851 0.511909 6 1 0 -0.279229 -2.496994 0.369780 7 6 0 -0.378751 1.414918 0.512002 8 1 0 -0.263834 2.498793 0.369871 9 1 0 -0.085714 1.047225 1.507459 10 1 0 -0.092655 -1.047058 1.507274 11 6 0 1.458318 0.687187 -0.251994 12 1 0 1.306324 1.237767 -1.191793 13 1 0 2.004860 1.235133 0.530169 14 6 0 1.453662 -0.695756 -0.252108 15 1 0 1.297850 -1.245198 -1.191855 16 1 0 1.996405 -1.247595 0.529861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780525 3.8576370 2.4540316 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0028297859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.628111 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.912254 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.996059 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.606D-02 DiagD=F ESCF= -0.983194 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.115065 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050112 Diff=-0.650D-01 RMSDP= 0.176D-02. It= 7 PL= 0.496D-03 DiagD=F ESCF= 3.036555 Diff=-0.136D-01 RMSDP= 0.550D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.038940 Diff= 0.238D-02 RMSDP= 0.371D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038299 Diff=-0.641D-03 RMSDP= 0.662D-03. It= 10 PL= 0.667D-04 DiagD=F ESCF= 3.036910 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.296D-04 DiagD=F ESCF= 3.037577 Diff= 0.667D-03 RMSDP= 0.716D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037552 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037506 Diff=-0.461D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037526 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037526 Diff= 0.780D-06 RMSDP= 0.601D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037514 Diff=-0.125D-04 RMSDP= 0.322D-05. It= 17 PL= 0.546D-05 DiagD=F ESCF= 3.037523 Diff= 0.936D-05 RMSDP= 0.531D-05. It= 18 PL= 0.190D-05 DiagD=F ESCF= 3.037523 Diff=-0.123D-06 RMSDP= 0.643D-05. It= 19 PL= 0.892D-06 DiagD=F ESCF= 3.037523 Diff=-0.144D-06 RMSDP= 0.216D-05. It= 20 PL= 0.535D-06 DiagD=F ESCF= 3.037523 Diff= 0.312D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.369D-06 DiagD=F ESCF= 3.037523 Diff=-0.913D-08 RMSDP= 0.302D-05. It= 22 PL= 0.145D-05 DiagD=F ESCF= 3.037523 Diff=-0.728D-08 RMSDP= 0.151D-05. It= 23 PL= 0.542D-06 DiagD=F ESCF= 3.037523 Diff= 0.140D-07 RMSDP= 0.132D-05. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037523 Diff=-0.801D-08 RMSDP= 0.296D-05. It= 25 PL= 0.252D-06 DiagD=F ESCF= 3.037523 Diff=-0.259D-07 RMSDP= 0.350D-06. It= 26 PL= 0.129D-06 DiagD=F ESCF= 3.037523 Diff= 0.163D-07 RMSDP= 0.145D-06. It= 27 PL= 0.434D-07 DiagD=F ESCF= 3.037523 Diff=-0.101D-09 RMSDP= 0.155D-06. It= 28 PL= 0.276D-07 DiagD=F ESCF= 3.037523 Diff=-0.111D-09 RMSDP= 0.596D-07. Energy= 0.111629099770 NIter= 29. Dipole moment= 0.215254 -0.000607 0.049503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274001 0.000016651 0.000027157 2 1 -0.000030663 -0.000009054 -0.000001326 3 6 -0.000095231 0.000032016 0.000118181 4 1 0.000017905 -0.000014594 -0.000025139 5 6 -0.000175723 0.000158257 -0.000178559 6 1 -0.000029643 -0.000010829 0.000049724 7 6 0.000109080 0.000139429 -0.000231964 8 1 -0.000175197 -0.000034562 0.000082710 9 1 0.000080525 0.000011230 0.000064989 10 1 0.000011124 -0.000017711 0.000019575 11 6 0.000257824 -0.000128115 -0.000087163 12 1 -0.000064727 -0.000063222 -0.000024241 13 1 -0.000003628 0.000016386 0.000068315 14 6 -0.000226617 -0.000086519 0.000147090 15 1 0.000026067 -0.000031005 -0.000018068 16 1 0.000024903 0.000021642 -0.000011281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274001 RMS 0.000103784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234925 RMS 0.000058332 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.07050 -0.01182 0.02123 0.02161 0.02216 Eigenvalues --- 0.02305 0.02330 0.02337 0.02380 0.02409 Eigenvalues --- 0.02546 0.02550 0.02634 0.02657 0.02953 Eigenvalues --- 0.04937 0.09323 0.14889 0.14936 0.15028 Eigenvalues --- 0.15734 0.15757 0.15888 0.15888 0.16000 Eigenvalues --- 0.16026 0.16267 0.20860 0.31077 0.31660 Eigenvalues --- 0.32071 0.32548 0.33211 0.33257 0.33484 Eigenvalues --- 0.33494 0.33689 0.33775 0.44670 0.46503 Eigenvalues --- 0.46569 0.483951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00803 0.07727 -0.11640 0.17038 0.00797 R6 R7 R8 R9 R10 1 -0.11682 0.16693 -0.01476 -0.00716 0.40502 R11 R12 R13 R14 R15 1 0.10250 0.10793 0.17957 -0.01533 -0.00741 R16 R17 R18 R19 R20 1 0.40442 0.09961 0.10490 0.18123 0.12598 R21 R22 R23 R24 R25 1 0.12716 -0.00832 -0.00863 -0.13545 -0.00865 R26 A1 A2 A3 A4 1 -0.00897 -0.02470 0.00259 0.02435 -0.02395 A5 A6 A7 A8 A9 1 0.02332 0.00271 0.06115 0.03870 0.01033 A10 A11 A12 A13 A14 1 0.06078 0.03857 0.01077 -0.00433 0.06027 A15 A16 A17 A18 D1 1 0.06050 0.06117 0.06142 -0.00444 -0.00069 D2 D3 D4 D5 D6 1 -0.01420 0.01389 0.00038 0.11058 -0.20212 D7 D8 D9 D10 D11 1 0.09851 -0.21420 -0.10037 0.21273 -0.11143 D12 D13 D14 D15 D16 1 0.20168 -0.00202 0.29790 -0.29789 0.00202 RFO step: Lambda0=1.676807863D-08 Lambda=-1.18216122D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.02395407 RMS(Int)= 0.00092280 Iteration 2 RMS(Cart)= 0.00082628 RMS(Int)= 0.00051811 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00051811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00000 0.00000 0.00047 0.00047 2.08261 R2 2.64091 -0.00002 0.00000 -0.00024 -0.00040 2.64051 R3 2.61131 0.00005 0.00000 0.00284 0.00290 2.61421 R4 5.12469 -0.00003 0.00000 0.07614 0.07590 5.20059 R5 2.08213 0.00001 0.00000 -0.00055 -0.00055 2.08158 R6 2.61115 0.00013 0.00000 -0.00192 -0.00188 2.60927 R7 5.12535 -0.00003 0.00000 -0.07604 -0.07620 5.04915 R8 2.07659 -0.00001 0.00000 0.00056 0.00041 2.07700 R9 2.08017 -0.00001 0.00000 0.00111 0.00118 2.08135 R10 4.00402 0.00000 0.00000 0.09632 0.09627 4.10029 R11 4.54056 -0.00004 0.00000 0.07203 0.07213 4.61269 R12 4.51687 0.00002 0.00000 0.07958 0.07970 4.59656 R13 4.86710 0.00002 0.00000 0.04902 0.04928 4.91638 R14 2.07651 0.00002 0.00000 -0.00064 -0.00078 2.07573 R15 2.08015 -0.00001 0.00000 -0.00123 -0.00115 2.07900 R16 4.00533 -0.00003 0.00000 -0.09688 -0.09688 3.90846 R17 4.54122 -0.00005 0.00000 -0.07122 -0.07113 4.47009 R18 4.51778 0.00001 0.00000 -0.07895 -0.07888 4.43890 R19 4.86851 0.00001 0.00000 -0.04922 -0.04898 4.81953 R20 4.47624 0.00002 0.00000 -0.04571 -0.04587 4.43037 R21 4.47599 0.00001 0.00000 0.04672 0.04655 4.52254 R22 2.07802 0.00000 0.00000 0.00335 0.00330 2.08133 R23 2.07911 0.00000 0.00000 0.00372 0.00369 2.08280 R24 2.61325 0.00007 0.00000 0.00052 0.00068 2.61393 R25 2.07803 0.00001 0.00000 -0.00342 -0.00347 2.07456 R26 2.07915 -0.00001 0.00000 -0.00379 -0.00384 2.07531 A1 2.06611 0.00003 0.00000 -0.00590 -0.00575 2.06036 A2 2.08841 -0.00002 0.00000 0.00100 0.00118 2.08960 A3 2.11502 -0.00001 0.00000 0.00787 0.00734 2.12237 A4 2.06617 0.00001 0.00000 0.00593 0.00606 2.07223 A5 2.11492 0.00002 0.00000 -0.00758 -0.00808 2.10684 A6 2.08844 -0.00003 0.00000 -0.00130 -0.00113 2.08732 A7 2.09452 -0.00002 0.00000 0.01411 0.01379 2.10831 A8 2.11610 -0.00001 0.00000 0.00525 0.00475 2.12085 A9 2.00235 0.00003 0.00000 -0.00070 -0.00118 2.00117 A10 2.09463 -0.00002 0.00000 -0.01435 -0.01469 2.07994 A11 2.11613 0.00000 0.00000 -0.00533 -0.00585 2.11029 A12 2.00241 0.00002 0.00000 0.00064 0.00012 2.00253 A13 2.01160 0.00003 0.00000 -0.00433 -0.00598 2.00562 A14 2.09472 -0.00003 0.00000 -0.01604 -0.01739 2.07733 A15 2.09428 0.00001 0.00000 -0.01691 -0.01829 2.07600 A16 2.09467 -0.00004 0.00000 0.01576 0.01440 2.10907 A17 2.09424 0.00000 0.00000 0.01662 0.01527 2.10950 A18 2.01155 0.00003 0.00000 0.00429 0.00279 2.01434 D1 -0.00013 0.00000 0.00000 -0.01146 -0.01145 -0.01158 D2 -2.96429 -0.00001 0.00000 0.00763 0.00783 -2.95646 D3 2.96416 0.00001 0.00000 0.00771 0.00751 2.97167 D4 0.00000 0.00000 0.00000 0.02680 0.02679 0.02679 D5 0.01125 0.00001 0.00000 0.02776 0.02794 0.03919 D6 -2.71584 -0.00001 0.00000 -0.02465 -0.02465 -2.74049 D7 -2.95080 -0.00001 0.00000 0.00903 0.00935 -2.94146 D8 0.60529 -0.00002 0.00000 -0.04339 -0.04325 0.56204 D9 2.95050 0.00001 0.00000 0.00887 0.00856 2.95905 D10 -0.60502 0.00003 0.00000 -0.04472 -0.04481 -0.64982 D11 -0.01143 -0.00001 0.00000 0.02749 0.02729 0.01586 D12 2.71624 0.00001 0.00000 -0.02610 -0.02607 2.69017 D13 0.00013 0.00000 0.00000 -0.09394 -0.09381 -0.09368 D14 2.69597 0.00001 0.00000 0.00057 0.00128 2.69726 D15 -2.69612 -0.00001 0.00000 0.00221 0.00150 -2.69461 D16 -0.00027 0.00000 0.00000 0.09671 0.09660 0.09632 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.076516 0.001800 NO RMS Displacement 0.023946 0.001200 NO Predicted change in Energy=-5.316285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009004 0.000841 -0.003685 2 1 0 0.016718 -0.003945 1.098348 3 6 0 1.237535 -0.001225 -0.669383 4 1 0 2.163250 0.003665 -0.072399 5 6 0 -1.181907 0.194333 -0.680465 6 1 0 -2.116586 0.380192 -0.132873 7 6 0 1.302575 0.222910 -2.030285 8 1 0 2.281904 0.388192 -2.499480 9 1 0 0.529329 -0.172325 -2.705731 10 1 0 -1.317769 -0.151803 -1.717199 11 6 0 0.425418 2.094052 -2.114821 12 1 0 1.303121 2.555143 -1.635139 13 1 0 0.459028 2.066767 -3.216138 14 6 0 -0.803170 2.173812 -1.484309 15 1 0 -0.893548 2.609943 -0.480911 16 1 0 -1.736626 2.119168 -2.060267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102071 0.000000 3 C 1.397300 2.148319 0.000000 4 H 2.155344 2.445058 1.101527 0.000000 5 C 1.383380 2.154111 2.427359 3.405316 0.000000 6 H 2.163038 2.492881 3.418107 4.296793 1.099102 7 C 2.414486 3.390167 1.380768 2.149918 2.827628 8 H 3.397809 4.269567 2.142803 2.460216 3.917191 9 H 2.757132 3.842153 2.162764 3.104048 2.676653 10 H 2.172500 3.119299 2.765895 3.853185 1.101402 11 C 3.001971 3.859156 2.671893 3.400187 2.872248 12 H 3.295579 3.959257 2.733496 3.113201 3.558117 13 H 3.845833 4.806067 3.371740 4.128422 3.553635 14 C 2.752032 3.476343 3.091823 3.937344 2.169780 15 H 2.801742 3.186700 3.375683 4.037770 2.440931 16 H 3.429878 4.190307 3.908485 4.861688 2.432397 6 7 8 9 10 6 H 0.000000 7 C 3.913511 0.000000 8 H 4.994758 1.098430 0.000000 9 H 3.731721 1.100158 1.851550 0.000000 10 H 1.852355 2.665452 3.723064 2.095087 0.000000 11 C 3.650647 2.068266 2.550385 2.344448 2.870657 12 H 4.322223 2.365471 2.529976 3.030513 3.768734 13 H 4.357161 2.348964 2.579553 2.297605 3.213390 14 C 2.601637 2.922032 3.706304 2.961720 2.393227 15 H 2.566854 3.594641 4.369702 3.836069 3.055424 16 H 2.623596 3.582378 4.397473 3.286657 2.334619 11 12 13 14 15 11 C 0.000000 12 H 1.101391 0.000000 13 H 1.102168 1.857570 0.000000 14 C 1.383234 2.145839 2.145655 0.000000 15 H 2.162286 2.482056 3.099350 1.097810 0.000000 16 H 2.162878 3.100140 2.481870 1.098205 1.856342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153335 0.848708 -0.287581 2 1 0 1.674124 1.440115 -1.058021 3 6 0 1.338630 -0.536250 -0.285556 4 1 0 1.985485 -0.985036 -1.055965 5 6 0 0.206305 1.454571 0.518524 6 1 0 -0.060691 2.511235 0.376403 7 6 0 0.553560 -1.351622 0.505237 8 1 0 0.598411 -2.439825 0.362582 9 1 0 0.238986 -1.031582 1.509710 10 1 0 -0.059084 1.042187 1.504726 11 6 0 -1.312907 -0.862186 -0.239396 12 1 0 -1.099501 -1.382335 -1.186478 13 1 0 -1.791473 -1.484298 0.534377 14 6 0 -1.575847 0.495605 -0.263948 15 1 0 -1.487903 1.069125 -1.195896 16 1 0 -2.176810 0.967457 0.524882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833484 3.8538124 2.4540880 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0175864474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 101.328302 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.452D-01 DiagD=T ESCF= 20.154687 Diff=-0.812D+02 RMSDP= 0.458D-01. It= 3 PL= 0.254D-01 DiagD=F ESCF= 6.074196 Diff=-0.141D+02 RMSDP= 0.415D-01. It= 4 PL= 0.644D-02 DiagD=F ESCF= -0.685579 Diff=-0.676D+01 RMSDP= 0.674D-02. It= 5 PL= 0.507D-02 DiagD=F ESCF= 3.136912 Diff= 0.382D+01 RMSDP= 0.319D-02. It= 6 PL= 0.164D-02 DiagD=F ESCF= 3.079813 Diff=-0.571D-01 RMSDP= 0.173D-02. It= 7 PL= 0.685D-03 DiagD=F ESCF= 3.066925 Diff=-0.129D-01 RMSDP= 0.581D-03. It= 8 PL= 0.342D-03 DiagD=F ESCF= 3.068909 Diff= 0.198D-02 RMSDP= 0.399D-03. It= 9 PL= 0.220D-03 DiagD=F ESCF= 3.068167 Diff=-0.742D-03 RMSDP= 0.776D-03. It= 10 PL= 0.777D-04 DiagD=F ESCF= 3.066307 Diff=-0.186D-02 RMSDP= 0.129D-03. 4-point extrapolation. It= 11 PL= 0.683D-04 DiagD=F ESCF= 3.067308 Diff= 0.100D-02 RMSDP= 0.648D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.067415 Diff= 0.107D-03 RMSDP= 0.741D-04. It= 13 PL= 0.133D-04 DiagD=F ESCF= 3.067268 Diff=-0.147D-03 RMSDP= 0.307D-04. It= 14 PL= 0.927D-05 DiagD=F ESCF= 3.067269 Diff= 0.755D-06 RMSDP= 0.214D-04. 3-point extrapolation. It= 15 PL= 0.694D-05 DiagD=F ESCF= 3.067266 Diff=-0.218D-05 RMSDP= 0.479D-04. It= 16 PL= 0.266D-04 DiagD=F ESCF= 3.067265 Diff=-0.159D-05 RMSDP= 0.233D-04. It= 17 PL= 0.871D-05 DiagD=F ESCF= 3.067268 Diff= 0.309D-05 RMSDP= 0.201D-04. It= 18 PL= 0.641D-05 DiagD=F ESCF= 3.067266 Diff=-0.186D-05 RMSDP= 0.415D-04. It= 19 PL= 0.460D-05 DiagD=F ESCF= 3.067261 Diff=-0.520D-05 RMSDP= 0.599D-05. 4-point extrapolation. It= 20 PL= 0.377D-05 DiagD=F ESCF= 3.067264 Diff= 0.301D-05 RMSDP= 0.278D-05. It= 21 PL= 0.783D-06 DiagD=F ESCF= 3.067264 Diff= 0.283D-06 RMSDP= 0.289D-05. It= 22 PL= 0.669D-06 DiagD=F ESCF= 3.067264 Diff=-0.350D-06 RMSDP= 0.139D-05. It= 23 PL= 0.426D-06 DiagD=F ESCF= 3.067264 Diff=-0.358D-08 RMSDP= 0.993D-06. 3-point extrapolation. It= 24 PL= 0.322D-06 DiagD=F ESCF= 3.067264 Diff=-0.469D-08 RMSDP= 0.227D-05. It= 25 PL= 0.127D-05 DiagD=F ESCF= 3.067264 Diff=-0.326D-08 RMSDP= 0.107D-05. It= 26 PL= 0.406D-06 DiagD=F ESCF= 3.067264 Diff= 0.636D-08 RMSDP= 0.924D-06. It= 27 PL= 0.301D-06 DiagD=F ESCF= 3.067264 Diff=-0.395D-08 RMSDP= 0.188D-05. It= 28 PL= 0.218D-06 DiagD=F ESCF= 3.067264 Diff=-0.108D-07 RMSDP= 0.281D-06. 4-point extrapolation. It= 29 PL= 0.175D-06 DiagD=F ESCF= 3.067264 Diff= 0.614D-08 RMSDP= 0.133D-06. It= 30 PL= 0.354D-07 DiagD=F ESCF= 3.067264 Diff= 0.612D-09 RMSDP= 0.138D-06. It= 31 PL= 0.360D-07 DiagD=F ESCF= 3.067264 Diff=-0.764D-09 RMSDP= 0.668D-07. Energy= 0.112722075505 NIter= 32. Dipole moment= -0.210643 -0.043649 0.049548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004355957 -0.001273220 0.000096350 2 1 -0.000612413 0.000272084 -0.000027498 3 6 -0.002334545 0.001030306 0.003942847 4 1 -0.000235283 -0.000324187 0.000489956 5 6 0.002484811 0.003891511 0.000340354 6 1 0.001195167 -0.001110557 0.000553543 7 6 0.000363425 -0.002894635 -0.002373967 8 1 0.000439000 0.001162084 -0.001378802 9 1 -0.000729462 -0.000373316 -0.000997118 10 1 0.000421981 0.000186449 0.001090188 11 6 0.000309194 0.010294230 -0.003878559 12 1 0.000365151 -0.000286731 -0.000011675 13 1 0.000304960 -0.000166416 -0.000165455 14 6 0.001941163 -0.011069444 0.002824902 15 1 0.000374778 0.000447623 0.000028637 16 1 0.000068029 0.000214220 -0.000533705 ------------------------------------------------------------------- Cartesian Forces: Max 0.011069444 RMS 0.002680969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005480524 RMS 0.002109752 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07031 0.00269 0.02156 0.02173 0.02293 Eigenvalues --- 0.02325 0.02337 0.02343 0.02380 0.02431 Eigenvalues --- 0.02515 0.02568 0.02708 0.02798 0.02993 Eigenvalues --- 0.06850 0.09327 0.14732 0.14862 0.15223 Eigenvalues --- 0.15708 0.15785 0.15861 0.15913 0.16000 Eigenvalues --- 0.16122 0.16264 0.21315 0.31074 0.31666 Eigenvalues --- 0.32076 0.32552 0.33260 0.33394 0.33487 Eigenvalues --- 0.33494 0.33689 0.34054 0.44668 0.46500 Eigenvalues --- 0.47390 0.483961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00800 0.07731 -0.11645 0.16369 0.00800 R6 R7 R8 R9 R10 1 -0.11678 0.17384 -0.01484 -0.00704 0.39747 R11 R12 R13 R14 R15 1 0.09859 0.10340 0.17680 -0.01521 -0.00751 R16 R17 R18 R19 R20 1 0.41192 0.10454 0.11049 0.18447 0.13096 R21 R22 R23 R24 R25 1 0.12224 -0.00842 -0.00879 -0.13548 -0.00862 R26 A1 A2 A3 A4 1 -0.00888 -0.02446 0.00254 0.02370 -0.02422 A5 A6 A7 A8 A9 1 0.02405 0.00275 0.05559 0.03337 0.00521 A10 A11 A12 A13 A14 1 0.06651 0.04406 0.01631 0.00673 0.06863 A15 A16 A17 A18 D1 1 0.06899 0.05274 0.05286 -0.01487 0.00122 D2 D3 D4 D5 D6 1 -0.01388 0.01417 -0.00093 0.11107 -0.20122 D7 D8 D9 D10 D11 1 0.10027 -0.21203 -0.09814 0.21461 -0.11039 D12 D13 D14 D15 D16 1 0.20236 -0.00633 0.29675 -0.29693 0.00615 RFO step: Lambda0=2.289331112D-06 Lambda=-2.05764243D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02759846 RMS(Int)= 0.00077603 Iteration 2 RMS(Cart)= 0.00072448 RMS(Int)= 0.00035966 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00035966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08261 -0.00003 0.00000 -0.00024 -0.00024 2.08237 R2 2.64051 0.00000 0.00000 0.00048 0.00034 2.64086 R3 2.61421 -0.00530 0.00000 -0.00445 -0.00442 2.60979 R4 5.20059 -0.00393 0.00000 -0.05919 -0.05936 5.14122 R5 2.08158 0.00007 0.00000 0.00040 0.00040 2.08198 R6 2.60927 0.00548 0.00000 0.00356 0.00359 2.61286 R7 5.04915 0.00413 0.00000 0.06110 0.06095 5.11009 R8 2.07700 -0.00254 0.00000 -0.00116 -0.00127 2.07573 R9 2.08135 -0.00056 0.00000 -0.00093 -0.00087 2.08048 R10 4.10029 0.00091 0.00000 -0.05298 -0.05289 4.04740 R11 4.61269 -0.00284 0.00000 -0.05648 -0.05644 4.55625 R12 4.59656 -0.00216 0.00000 -0.05126 -0.05122 4.54534 R13 4.91638 0.00283 0.00000 -0.00131 -0.00114 4.91525 R14 2.07573 0.00305 0.00000 0.00176 0.00166 2.07739 R15 2.07900 0.00061 0.00000 0.00092 0.00097 2.07997 R16 3.90846 -0.00135 0.00000 0.05544 0.05556 3.96402 R17 4.47009 0.00271 0.00000 0.05614 0.05615 4.52625 R18 4.43890 0.00210 0.00000 0.05491 0.05493 4.49383 R19 4.81953 -0.00310 0.00000 0.00187 0.00202 4.82155 R20 4.43037 0.00138 0.00000 0.03200 0.03188 4.46224 R21 4.52254 -0.00137 0.00000 -0.03050 -0.03064 4.49191 R22 2.08133 -0.00115 0.00000 -0.00303 -0.00304 2.07829 R23 2.08280 -0.00081 0.00000 -0.00304 -0.00305 2.07975 R24 2.61393 0.00048 0.00000 -0.00050 -0.00037 2.61357 R25 2.07456 0.00147 0.00000 0.00330 0.00328 2.07784 R26 2.07531 0.00119 0.00000 0.00329 0.00328 2.07858 A1 2.06036 0.00216 0.00000 0.00554 0.00568 2.06604 A2 2.08960 0.00114 0.00000 -0.00020 -0.00004 2.08956 A3 2.12237 -0.00346 0.00000 -0.00724 -0.00765 2.11472 A4 2.07223 -0.00204 0.00000 -0.00544 -0.00532 2.06691 A5 2.10684 0.00349 0.00000 0.00820 0.00780 2.11464 A6 2.08732 -0.00123 0.00000 -0.00007 0.00007 2.08739 A7 2.10831 -0.00031 0.00000 -0.00930 -0.00940 2.09891 A8 2.12085 -0.00046 0.00000 -0.00320 -0.00344 2.11741 A9 2.00117 0.00067 0.00000 0.00207 0.00186 2.00303 A10 2.07994 0.00017 0.00000 0.01039 0.01026 2.09020 A11 2.11029 0.00051 0.00000 0.00467 0.00441 2.11470 A12 2.00253 -0.00063 0.00000 -0.00042 -0.00066 2.00187 A13 2.00562 -0.00115 0.00000 0.00514 0.00398 2.00960 A14 2.07733 0.00201 0.00000 0.01687 0.01584 2.09317 A15 2.07600 0.00146 0.00000 0.01675 0.01572 2.09172 A16 2.10907 -0.00150 0.00000 -0.01166 -0.01259 2.09648 A17 2.10950 -0.00112 0.00000 -0.01151 -0.01244 2.09706 A18 2.01434 0.00118 0.00000 -0.00051 -0.00155 2.01279 D1 -0.01158 0.00156 0.00000 0.01236 0.01237 0.00079 D2 -2.95646 0.00047 0.00000 -0.00320 -0.00305 -2.95950 D3 2.97167 0.00054 0.00000 -0.00138 -0.00151 2.97016 D4 0.02679 -0.00055 0.00000 -0.01693 -0.01693 0.00987 D5 0.03919 0.00060 0.00000 -0.01680 -0.01670 0.02250 D6 -2.74049 0.00076 0.00000 0.01727 0.01730 -2.72319 D7 -2.94146 0.00156 0.00000 -0.00333 -0.00313 -2.94459 D8 0.56204 0.00172 0.00000 0.03074 0.03087 0.59291 D9 2.95905 0.00169 0.00000 -0.00145 -0.00165 2.95740 D10 -0.64982 0.00165 0.00000 0.03407 0.03396 -0.61586 D11 0.01586 0.00067 0.00000 -0.01655 -0.01665 -0.00079 D12 2.69017 0.00064 0.00000 0.01896 0.01896 2.70913 D13 -0.09368 0.00473 0.00000 0.08144 0.08146 -0.01222 D14 2.69726 0.00011 0.00000 0.00151 0.00194 2.69920 D15 -2.69461 0.00045 0.00000 0.00239 0.00196 -2.69265 D16 0.09632 -0.00418 0.00000 -0.07753 -0.07755 0.01877 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.002110 0.000300 NO Maximum Displacement 0.074504 0.001800 NO RMS Displacement 0.027633 0.001200 NO Predicted change in Energy=-1.074461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001996 -0.002865 0.005244 2 1 0 0.003426 -0.004767 1.107173 3 6 0 1.224293 0.003279 -0.664930 4 1 0 2.149146 0.005222 -0.066207 5 6 0 -1.188285 0.196026 -0.673309 6 1 0 -2.120010 0.372894 -0.119092 7 6 0 1.293181 0.220200 -2.028736 8 1 0 2.268640 0.393535 -2.505093 9 1 0 0.511280 -0.156567 -2.705610 10 1 0 -1.326264 -0.167417 -1.703330 11 6 0 0.439696 2.133478 -2.134303 12 1 0 1.318715 2.585443 -1.652043 13 1 0 0.475106 2.100006 -3.233778 14 6 0 -0.781300 2.135933 -1.484718 15 1 0 -0.872109 2.578625 -0.482332 16 1 0 -1.715244 2.086694 -2.063672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101944 0.000000 3 C 1.397481 2.151959 0.000000 4 H 2.152343 2.445615 1.101738 0.000000 5 C 1.381041 2.151885 2.420279 3.397561 0.000000 6 H 2.154679 2.480995 3.408653 4.285285 1.098431 7 C 2.421635 3.398236 1.382667 2.151840 2.827621 8 H 3.408036 4.282325 2.151549 2.472495 3.917240 9 H 2.763296 3.849451 2.167559 3.110503 2.672656 10 H 2.167946 3.113432 2.759121 3.845575 1.100941 11 C 3.055604 3.907633 2.704144 3.424721 2.922079 12 H 3.345178 4.006551 2.766022 3.140387 3.598928 13 H 3.891138 4.847309 3.399489 4.150185 3.598335 14 C 2.720617 3.451998 3.040175 3.890965 2.141789 15 H 2.767475 3.157056 3.325755 3.990431 2.411062 16 H 3.403218 4.169208 3.864967 4.822437 2.405290 6 7 8 9 10 6 H 0.000000 7 C 3.914068 0.000000 8 H 4.995366 1.099309 0.000000 9 H 3.727478 1.100673 1.852332 0.000000 10 H 1.852506 2.667888 3.725698 2.093144 0.000000 11 C 3.703084 2.097668 2.551455 2.361318 2.932315 12 H 4.366937 2.395187 2.536634 3.046403 3.817955 13 H 4.406678 2.378033 2.580658 2.317842 3.275425 14 C 2.601036 2.875666 3.657766 2.901189 2.377014 15 H 2.560167 3.555561 4.327873 3.786556 3.039381 16 H 2.623421 3.540570 4.351204 3.225169 2.315635 11 12 13 14 15 11 C 0.000000 12 H 1.099782 0.000000 13 H 1.100554 1.857205 0.000000 14 C 1.383039 2.154093 2.153847 0.000000 15 H 2.155921 2.483541 3.100728 1.099546 0.000000 16 H 2.156605 3.102111 2.483336 1.099938 1.858362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343841 -0.522442 -0.290812 2 1 0 -2.000037 -0.952358 -1.064673 3 6 0 -1.144468 0.860720 -0.282572 4 1 0 -1.651346 1.468223 -1.049279 5 6 0 -0.588095 -1.358221 0.507684 6 1 0 -0.623286 -2.446064 0.359664 7 6 0 -0.175823 1.439169 0.516735 8 1 0 0.081799 2.499244 0.381257 9 1 0 0.058483 1.032532 1.512339 10 1 0 -0.240408 -1.039138 1.502355 11 6 0 1.535337 0.500057 -0.251520 12 1 0 1.459652 1.064238 -1.192525 13 1 0 2.155448 0.970002 0.526834 14 6 0 1.354077 -0.871052 -0.252513 15 1 0 1.123107 -1.396394 -1.190419 16 1 0 1.813474 -1.489669 0.532428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815681 3.8527184 2.4534131 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9949631030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.733D+00 DiagD=T ESCF= 102.955752 Diff= 0.986D+02 RMSDP= 0.243D+00. It= 2 PL= 0.460D-01 DiagD=T ESCF= 20.570438 Diff=-0.824D+02 RMSDP= 0.465D-01. It= 3 PL= 0.268D-01 DiagD=F ESCF= 6.157325 Diff=-0.144D+02 RMSDP= 0.414D-01. It= 4 PL= 0.870D-02 DiagD=F ESCF= -0.629465 Diff=-0.679D+01 RMSDP= 0.653D-02. It= 5 PL= 0.520D-02 DiagD=F ESCF= 3.108007 Diff= 0.374D+01 RMSDP= 0.316D-02. It= 6 PL= 0.179D-02 DiagD=F ESCF= 3.052863 Diff=-0.551D-01 RMSDP= 0.175D-02. It= 7 PL= 0.958D-03 DiagD=F ESCF= 3.039671 Diff=-0.132D-01 RMSDP= 0.645D-03. It= 8 PL= 0.517D-03 DiagD=F ESCF= 3.041047 Diff= 0.138D-02 RMSDP= 0.445D-03. It= 9 PL= 0.335D-03 DiagD=F ESCF= 3.040127 Diff=-0.919D-03 RMSDP= 0.904D-03. It= 10 PL= 0.975D-04 DiagD=F ESCF= 3.037644 Diff=-0.248D-02 RMSDP= 0.140D-03. 4-point extrapolation. It= 11 PL= 0.823D-04 DiagD=F ESCF= 3.039058 Diff= 0.141D-02 RMSDP= 0.624D-04. It= 12 PL= 0.221D-04 DiagD=F ESCF= 3.039189 Diff= 0.131D-03 RMSDP= 0.648D-04. It= 13 PL= 0.148D-04 DiagD=F ESCF= 3.039023 Diff=-0.166D-03 RMSDP= 0.302D-04. It= 14 PL= 0.113D-04 DiagD=F ESCF= 3.039022 Diff=-0.106D-05 RMSDP= 0.213D-04. 3-point extrapolation. It= 15 PL= 0.822D-05 DiagD=F ESCF= 3.039020 Diff=-0.214D-05 RMSDP= 0.466D-04. It= 16 PL= 0.310D-04 DiagD=F ESCF= 3.039018 Diff=-0.169D-05 RMSDP= 0.230D-04. It= 17 PL= 0.931D-05 DiagD=F ESCF= 3.039022 Diff= 0.326D-05 RMSDP= 0.202D-04. It= 18 PL= 0.763D-05 DiagD=F ESCF= 3.039020 Diff=-0.187D-05 RMSDP= 0.398D-04. It= 19 PL= 0.476D-05 DiagD=F ESCF= 3.039015 Diff=-0.485D-05 RMSDP= 0.644D-05. 4-point extrapolation. It= 20 PL= 0.376D-05 DiagD=F ESCF= 3.039018 Diff= 0.268D-05 RMSDP= 0.300D-05. It= 21 PL= 0.112D-05 DiagD=F ESCF= 3.039018 Diff= 0.283D-06 RMSDP= 0.322D-05. It= 22 PL= 0.797D-06 DiagD=F ESCF= 3.039017 Diff=-0.363D-06 RMSDP= 0.147D-05. It= 23 PL= 0.618D-06 DiagD=F ESCF= 3.039017 Diff=-0.195D-08 RMSDP= 0.103D-05. 3-point extrapolation. It= 24 PL= 0.445D-06 DiagD=F ESCF= 3.039017 Diff=-0.503D-08 RMSDP= 0.225D-05. It= 25 PL= 0.169D-05 DiagD=F ESCF= 3.039017 Diff=-0.399D-08 RMSDP= 0.111D-05. It= 26 PL= 0.511D-06 DiagD=F ESCF= 3.039017 Diff= 0.768D-08 RMSDP= 0.979D-06. It= 27 PL= 0.409D-06 DiagD=F ESCF= 3.039017 Diff=-0.437D-08 RMSDP= 0.193D-05. It= 28 PL= 0.227D-06 DiagD=F ESCF= 3.039017 Diff=-0.114D-07 RMSDP= 0.313D-06. 4-point extrapolation. It= 29 PL= 0.180D-06 DiagD=F ESCF= 3.039017 Diff= 0.627D-08 RMSDP= 0.146D-06. It= 30 PL= 0.464D-07 DiagD=F ESCF= 3.039017 Diff= 0.670D-09 RMSDP= 0.156D-06. It= 31 PL= 0.431D-07 DiagD=F ESCF= 3.039017 Diff=-0.861D-09 RMSDP= 0.719D-07. Energy= 0.111684023120 NIter= 32. Dipole moment= 0.214049 -0.023920 0.049504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336750 -0.000165394 -0.000211795 2 1 -0.000063564 0.000082762 -0.000053950 3 6 0.000036391 0.000189392 0.000375163 4 1 -0.000013561 -0.000061029 0.000043877 5 6 0.000464979 0.000923684 -0.000809132 6 1 0.000121124 0.000071681 0.000112413 7 6 0.000990831 -0.000699422 -0.000114797 8 1 0.000031807 -0.000144707 -0.000141274 9 1 -0.000214310 -0.000113040 -0.000152339 10 1 0.000019897 0.000165959 0.000312633 11 6 -0.000857900 0.000298279 0.000159357 12 1 0.000092049 0.000058161 0.000159923 13 1 -0.000036639 0.000047014 -0.000148029 14 6 -0.000442042 -0.000336375 0.000559992 15 1 0.000029010 -0.000171919 -0.000168791 16 1 0.000178680 -0.000145045 0.000076748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990831 RMS 0.000339316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000681261 RMS 0.000242885 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.07048 0.00521 0.02151 0.02169 0.02271 Eigenvalues --- 0.02326 0.02331 0.02355 0.02379 0.02427 Eigenvalues --- 0.02544 0.02582 0.02639 0.02755 0.02955 Eigenvalues --- 0.08027 0.09350 0.14891 0.14946 0.15098 Eigenvalues --- 0.15726 0.15784 0.15884 0.15896 0.16000 Eigenvalues --- 0.16248 0.16342 0.21626 0.31066 0.31691 Eigenvalues --- 0.32074 0.32564 0.33254 0.33394 0.33488 Eigenvalues --- 0.33494 0.33689 0.34374 0.44674 0.46499 Eigenvalues --- 0.47368 0.483971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00794 0.07732 -0.11668 0.16661 0.00802 R6 R7 R8 R9 R10 1 -0.11648 0.17032 -0.01463 -0.00746 0.39721 R11 R12 R13 R14 R15 1 0.09866 0.10278 0.17452 -0.01555 -0.00710 R16 R17 R18 R19 R20 1 0.41212 0.10323 0.10992 0.18680 0.12919 R21 R22 R23 R24 R25 1 0.12368 -0.00824 -0.00871 -0.13555 -0.00877 R26 A1 A2 A3 A4 1 -0.00892 -0.02450 0.00213 0.02436 -0.02425 A5 A6 A7 A8 A9 1 0.02348 0.00307 0.05796 0.03692 0.00872 A10 A11 A12 A13 A14 1 0.06392 0.04031 0.01238 -0.00246 0.06210 A15 A16 A17 A18 D1 1 0.06284 0.05922 0.05899 -0.00610 -0.00001 D2 D3 D4 D5 D6 1 -0.01472 0.01327 -0.00144 0.10877 -0.20099 D7 D8 D9 D10 D11 1 0.09786 -0.21190 -0.10099 0.21494 -0.11312 D12 D13 D14 D15 D16 1 0.20282 0.00116 0.29763 -0.29808 -0.00161 RFO step: Lambda0=9.231680004D-11 Lambda=-1.80220117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01978921 RMS(Int)= 0.00021298 Iteration 2 RMS(Cart)= 0.00015271 RMS(Int)= 0.00007112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08237 -0.00005 0.00000 -0.00041 -0.00041 2.08197 R2 2.64086 0.00007 0.00000 0.00006 0.00009 2.64095 R3 2.60979 -0.00020 0.00000 0.00224 0.00228 2.61207 R4 5.14122 0.00001 0.00000 -0.02725 -0.02728 5.11395 R5 2.08198 0.00001 0.00000 0.00031 0.00031 2.08229 R6 2.61286 0.00029 0.00000 -0.00186 -0.00182 2.61105 R7 5.11009 -0.00014 0.00000 0.02027 0.02021 5.13031 R8 2.07573 0.00027 0.00000 0.00151 0.00152 2.07725 R9 2.08048 -0.00028 0.00000 -0.00089 -0.00087 2.07960 R10 4.04740 -0.00054 0.00000 -0.06866 -0.06871 3.97868 R11 4.55625 0.00009 0.00000 -0.02657 -0.02649 4.52976 R12 4.54534 -0.00002 0.00000 -0.04137 -0.04131 4.50403 R13 4.91525 -0.00051 0.00000 -0.06931 -0.06932 4.84592 R14 2.07739 -0.00034 0.00000 -0.00173 -0.00172 2.07568 R15 2.07997 0.00025 0.00000 0.00069 0.00071 2.08068 R16 3.96402 0.00053 0.00000 0.06584 0.06581 4.02983 R17 4.52625 -0.00020 0.00000 0.02033 0.02040 4.54664 R18 4.49383 -0.00006 0.00000 0.03889 0.03897 4.53280 R19 4.82155 0.00068 0.00000 0.07257 0.07254 4.89409 R20 4.46224 0.00008 0.00000 0.02320 0.02317 4.48541 R21 4.49191 -0.00016 0.00000 -0.02495 -0.02500 4.46690 R22 2.07829 0.00026 0.00000 -0.00015 -0.00018 2.07811 R23 2.07975 0.00017 0.00000 -0.00090 -0.00094 2.07881 R24 2.61357 -0.00014 0.00000 -0.00040 -0.00043 2.61314 R25 2.07784 -0.00027 0.00000 -0.00002 -0.00005 2.07779 R26 2.07858 -0.00018 0.00000 0.00063 0.00060 2.07918 A1 2.06604 -0.00008 0.00000 0.00043 0.00040 2.06644 A2 2.08956 -0.00026 0.00000 -0.00257 -0.00259 2.08697 A3 2.11472 0.00034 0.00000 0.00097 0.00099 2.11572 A4 2.06691 0.00003 0.00000 -0.00098 -0.00100 2.06591 A5 2.11464 -0.00022 0.00000 0.00030 0.00031 2.11495 A6 2.08739 0.00018 0.00000 0.00199 0.00197 2.08936 A7 2.09891 -0.00045 0.00000 -0.00857 -0.00875 2.09016 A8 2.11741 0.00016 0.00000 -0.00198 -0.00216 2.11525 A9 2.00303 0.00014 0.00000 -0.00064 -0.00082 2.00221 A10 2.09020 0.00045 0.00000 0.00847 0.00830 2.09850 A11 2.11470 -0.00015 0.00000 0.00217 0.00201 2.11671 A12 2.00187 -0.00013 0.00000 0.00113 0.00097 2.00284 A13 2.00960 0.00012 0.00000 0.00363 0.00351 2.01311 A14 2.09317 -0.00022 0.00000 0.00184 0.00178 2.09494 A15 2.09172 -0.00001 0.00000 0.00441 0.00436 2.09607 A16 2.09648 0.00011 0.00000 -0.00289 -0.00294 2.09353 A17 2.09706 -0.00005 0.00000 -0.00463 -0.00469 2.09237 A18 2.01279 0.00003 0.00000 -0.00152 -0.00164 2.01115 D1 0.00079 -0.00005 0.00000 -0.00079 -0.00079 0.00000 D2 -2.95950 -0.00007 0.00000 -0.00928 -0.00926 -2.96876 D3 2.97016 -0.00013 0.00000 -0.00876 -0.00877 2.96139 D4 0.00987 -0.00014 0.00000 -0.01725 -0.01724 -0.00737 D5 0.02250 -0.00032 0.00000 -0.02200 -0.02198 0.00052 D6 -2.72319 0.00009 0.00000 0.01139 0.01140 -2.71180 D7 -2.94459 -0.00026 0.00000 -0.01422 -0.01420 -2.95878 D8 0.59291 0.00014 0.00000 0.01917 0.01917 0.61208 D9 2.95740 -0.00034 0.00000 -0.01209 -0.01209 2.94531 D10 -0.61586 0.00008 0.00000 0.01978 0.01978 -0.59609 D11 -0.00079 -0.00034 0.00000 -0.02037 -0.02037 -0.02116 D12 2.70913 0.00008 0.00000 0.01150 0.01150 2.72063 D13 -0.01222 -0.00026 0.00000 0.02026 0.02026 0.00804 D14 2.69920 -0.00001 0.00000 -0.00413 -0.00399 2.69521 D15 -2.69265 -0.00002 0.00000 -0.00486 -0.00500 -2.69766 D16 0.01877 0.00024 0.00000 -0.02925 -0.02926 -0.01048 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.047802 0.001800 NO RMS Displacement 0.019786 0.001200 NO Predicted change in Energy=-9.275793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001191 0.003008 -0.003535 2 1 0 -0.002663 0.004607 1.098187 3 6 0 1.232860 -0.000501 -0.663887 4 1 0 2.152417 -0.001535 -0.056763 5 6 0 -1.179318 0.216326 -0.690192 6 1 0 -2.111531 0.386181 -0.133013 7 6 0 1.313430 0.200662 -2.028495 8 1 0 2.287036 0.378789 -2.504780 9 1 0 0.528063 -0.165669 -2.707689 10 1 0 -1.317862 -0.158048 -1.715718 11 6 0 0.419967 2.134247 -2.131001 12 1 0 1.306245 2.577309 -1.654009 13 1 0 0.449810 2.088725 -3.229712 14 6 0 -0.794473 2.133898 -1.469705 15 1 0 -0.875098 2.583736 -0.469663 16 1 0 -1.731798 2.097986 -2.044764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101729 0.000000 3 C 1.397528 2.152080 0.000000 4 H 2.151889 2.445059 1.101901 0.000000 5 C 1.382247 2.151195 2.422046 3.398405 0.000000 6 H 2.151089 2.471593 3.408269 4.282218 1.099236 7 C 2.421053 3.398040 1.381706 2.152326 2.829327 8 H 3.409182 4.285335 2.155002 2.481039 3.915959 9 H 2.760162 3.846473 2.168212 3.113338 2.670462 10 H 2.167351 3.110347 2.763575 3.849605 1.100479 11 C 3.040339 3.891225 2.714842 3.444620 2.883065 12 H 3.324794 3.988310 2.762396 3.149228 3.561069 13 H 3.867776 4.824830 3.400219 4.163611 3.550930 14 C 2.706184 3.428544 3.052061 3.903926 2.105429 15 H 2.765017 3.141848 3.340583 4.002494 2.397043 16 H 3.399824 4.153346 3.885828 4.842237 2.383431 6 7 8 9 10 6 H 0.000000 7 C 3.918881 0.000000 8 H 4.997271 1.098401 0.000000 9 H 3.728399 1.101046 1.852455 0.000000 10 H 1.852310 2.673985 3.729088 2.095592 0.000000 11 C 3.668266 2.132495 2.589843 2.373577 2.906394 12 H 4.335397 2.405981 2.553283 3.039694 3.791032 13 H 4.364478 2.398654 2.612433 2.315367 3.234939 14 C 2.564353 2.914258 3.694249 2.927407 2.363784 15 H 2.543885 3.591469 4.359195 3.812722 3.044023 16 H 2.594083 3.587968 4.395256 3.266585 2.317176 11 12 13 14 15 11 C 0.000000 12 H 1.099688 0.000000 13 H 1.100058 1.858772 0.000000 14 C 1.382814 2.154900 2.155899 0.000000 15 H 2.153898 2.482130 3.101336 1.099518 0.000000 16 H 2.153798 3.100346 2.482660 1.100255 1.857642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183232 0.808233 -0.283797 2 1 0 1.718591 1.388855 -1.051961 3 6 0 1.315991 -0.582963 -0.289536 4 1 0 1.951122 -1.045100 -1.062340 5 6 0 0.245363 1.435186 0.514912 6 1 0 0.040557 2.506426 0.377729 7 6 0 0.519935 -1.380782 0.509771 8 1 0 0.504010 -2.469288 0.363531 9 1 0 0.189691 -1.044407 1.504805 10 1 0 -0.010030 1.041638 1.510377 11 6 0 -1.388871 -0.812561 -0.252538 12 1 0 -1.181040 -1.345974 -1.191468 13 1 0 -1.878446 -1.410565 0.530300 14 6 0 -1.511787 0.564779 -0.251669 15 1 0 -1.409089 1.125658 -1.191780 16 1 0 -2.108541 1.061407 0.527950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768018 3.8586821 2.4544549 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0070162894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.732D+00 DiagD=T ESCF= 101.995261 Diff= 0.977D+02 RMSDP= 0.243D+00. It= 2 PL= 0.444D-01 DiagD=T ESCF= 20.356987 Diff=-0.816D+02 RMSDP= 0.462D-01. It= 3 PL= 0.263D-01 DiagD=F ESCF= 6.102453 Diff=-0.143D+02 RMSDP= 0.414D-01. It= 4 PL= 0.727D-02 DiagD=F ESCF= -0.647791 Diff=-0.675D+01 RMSDP= 0.662D-02. It= 5 PL= 0.528D-02 DiagD=F ESCF= 3.106840 Diff= 0.375D+01 RMSDP= 0.317D-02. It= 6 PL= 0.168D-02 DiagD=F ESCF= 3.051216 Diff=-0.556D-01 RMSDP= 0.172D-02. It= 7 PL= 0.828D-03 DiagD=F ESCF= 3.038465 Diff=-0.128D-01 RMSDP= 0.611D-03. It= 8 PL= 0.428D-03 DiagD=F ESCF= 3.040003 Diff= 0.154D-02 RMSDP= 0.421D-03. It= 9 PL= 0.276D-03 DiagD=F ESCF= 3.039178 Diff=-0.825D-03 RMSDP= 0.840D-03. It= 10 PL= 0.878D-04 DiagD=F ESCF= 3.037019 Diff=-0.216D-02 RMSDP= 0.134D-03. 4-point extrapolation. It= 11 PL= 0.671D-04 DiagD=F ESCF= 3.038220 Diff= 0.120D-02 RMSDP= 0.630D-04. It= 12 PL= 0.198D-04 DiagD=F ESCF= 3.038338 Diff= 0.118D-03 RMSDP= 0.693D-04. It= 13 PL= 0.125D-04 DiagD=F ESCF= 3.038184 Diff=-0.155D-03 RMSDP= 0.300D-04. It= 14 PL= 0.941D-05 DiagD=F ESCF= 3.038184 Diff= 0.166D-07 RMSDP= 0.210D-04. 3-point extrapolation. It= 15 PL= 0.708D-05 DiagD=F ESCF= 3.038181 Diff=-0.208D-05 RMSDP= 0.472D-04. It= 16 PL= 0.282D-04 DiagD=F ESCF= 3.038180 Diff=-0.153D-05 RMSDP= 0.225D-04. It= 17 PL= 0.887D-05 DiagD=F ESCF= 3.038183 Diff= 0.296D-05 RMSDP= 0.197D-04. It= 18 PL= 0.672D-05 DiagD=F ESCF= 3.038181 Diff=-0.178D-05 RMSDP= 0.403D-04. It= 19 PL= 0.469D-05 DiagD=F ESCF= 3.038176 Diff=-0.491D-05 RMSDP= 0.599D-05. 4-point extrapolation. It= 20 PL= 0.331D-05 DiagD=F ESCF= 3.038179 Diff= 0.283D-05 RMSDP= 0.270D-05. It= 21 PL= 0.820D-06 DiagD=F ESCF= 3.038179 Diff= 0.271D-06 RMSDP= 0.282D-05. It= 22 PL= 0.640D-06 DiagD=F ESCF= 3.038179 Diff=-0.335D-06 RMSDP= 0.134D-05. It= 23 PL= 0.462D-06 DiagD=F ESCF= 3.038179 Diff=-0.291D-08 RMSDP= 0.950D-06. 3-point extrapolation. It= 24 PL= 0.343D-06 DiagD=F ESCF= 3.038179 Diff=-0.427D-08 RMSDP= 0.212D-05. It= 25 PL= 0.135D-05 DiagD=F ESCF= 3.038179 Diff=-0.317D-08 RMSDP= 0.102D-05. It= 26 PL= 0.427D-06 DiagD=F ESCF= 3.038179 Diff= 0.616D-08 RMSDP= 0.892D-06. It= 27 PL= 0.317D-06 DiagD=F ESCF= 3.038179 Diff=-0.367D-08 RMSDP= 0.177D-05. It= 28 PL= 0.211D-06 DiagD=F ESCF= 3.038179 Diff=-0.956D-08 RMSDP= 0.282D-06. 4-point extrapolation. It= 29 PL= 0.134D-06 DiagD=F ESCF= 3.038179 Diff= 0.530D-08 RMSDP= 0.134D-06. It= 30 PL= 0.452D-07 DiagD=F ESCF= 3.038179 Diff= 0.560D-09 RMSDP= 0.147D-06. It= 31 PL= 0.317D-07 DiagD=F ESCF= 3.038179 Diff=-0.719D-09 RMSDP= 0.652D-07. Energy= 0.111653206978 NIter= 32. Dipole moment= -0.213835 -0.016949 0.049983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589343 0.000108799 0.000175588 2 1 0.000064216 -0.000066691 0.000074335 3 6 -0.000080973 -0.000209884 -0.000531784 4 1 -0.000000473 0.000088787 -0.000098923 5 6 -0.000506621 -0.000605447 0.000513388 6 1 -0.000089588 0.000132741 -0.000172555 7 6 -0.000997297 0.000664563 0.000340729 8 1 0.000150695 -0.000048561 0.000149309 9 1 0.000243939 0.000070822 0.000206613 10 1 -0.000030021 -0.000088564 -0.000322756 11 6 0.000819468 -0.000080696 -0.000196757 12 1 -0.000119330 -0.000044733 -0.000143981 13 1 -0.000011810 -0.000042339 0.000131758 14 6 0.000169415 -0.000039938 -0.000262865 15 1 -0.000007824 0.000126624 0.000218034 16 1 -0.000193137 0.000034517 -0.000080132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997297 RMS 0.000306124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000587670 RMS 0.000232828 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07043 0.00734 0.02160 0.02170 0.02296 Eigenvalues --- 0.02328 0.02334 0.02361 0.02381 0.02429 Eigenvalues --- 0.02548 0.02587 0.02640 0.02781 0.02957 Eigenvalues --- 0.08280 0.09384 0.14896 0.14946 0.15124 Eigenvalues --- 0.15730 0.15800 0.15887 0.15899 0.16002 Eigenvalues --- 0.16261 0.16396 0.21714 0.31070 0.31686 Eigenvalues --- 0.32080 0.32584 0.33255 0.33391 0.33491 Eigenvalues --- 0.33494 0.33690 0.34456 0.44703 0.46517 Eigenvalues --- 0.47476 0.484041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00801 0.07715 -0.11635 0.16665 0.00794 R6 R7 R8 R9 R10 1 -0.11694 0.17173 -0.01449 -0.00730 0.40066 R11 R12 R13 R14 R15 1 0.09929 0.10387 0.17741 -0.01558 -0.00725 R16 R17 R18 R19 R20 1 0.40875 0.10393 0.10821 0.18297 0.12782 R21 R22 R23 R24 R25 1 0.12490 -0.00846 -0.00878 -0.13538 -0.00855 R26 A1 A2 A3 A4 1 -0.00876 -0.02451 0.00236 0.02425 -0.02418 A5 A6 A7 A8 A9 1 0.02346 0.00282 0.06149 0.04010 0.01196 A10 A11 A12 A13 A14 1 0.06044 0.03724 0.00926 -0.00486 0.06022 A15 A16 A17 A18 D1 1 0.06043 0.06123 0.06119 -0.00381 -0.00020 D2 D3 D4 D5 D6 1 -0.01421 0.01323 -0.00078 0.10895 -0.20057 D7 D8 D9 D10 D11 1 0.09806 -0.21146 -0.10134 0.21492 -0.11294 D12 D13 D14 D15 D16 1 0.20332 0.00363 0.29789 -0.29779 -0.00354 RFO step: Lambda0=1.232254838D-07 Lambda=-4.86345961D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00737903 RMS(Int)= 0.00003263 Iteration 2 RMS(Cart)= 0.00002462 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 0.00007 0.00000 0.00024 0.00024 2.08220 R2 2.64095 -0.00019 0.00000 -0.00018 -0.00018 2.64077 R3 2.61207 0.00041 0.00000 -0.00047 -0.00046 2.61160 R4 5.11395 -0.00001 0.00000 0.00955 0.00955 5.12349 R5 2.08229 -0.00005 0.00000 -0.00020 -0.00020 2.08209 R6 2.61105 -0.00059 0.00000 -0.00008 -0.00007 2.61098 R7 5.13031 0.00011 0.00000 -0.00562 -0.00563 5.12468 R8 2.07725 -0.00014 0.00000 -0.00049 -0.00049 2.07676 R9 2.07960 0.00030 0.00000 0.00061 0.00061 2.08021 R10 3.97868 0.00033 0.00000 0.02574 0.02574 4.00442 R11 4.52976 -0.00010 0.00000 0.00915 0.00916 4.53892 R12 4.50403 -0.00010 0.00000 0.01321 0.01322 4.51725 R13 4.84592 0.00026 0.00000 0.02215 0.02215 4.86807 R14 2.07568 0.00032 0.00000 0.00075 0.00075 2.07643 R15 2.08068 -0.00029 0.00000 -0.00059 -0.00059 2.08009 R16 4.02983 -0.00043 0.00000 -0.02406 -0.02407 4.00576 R17 4.54664 0.00019 0.00000 -0.00652 -0.00651 4.54014 R18 4.53280 0.00010 0.00000 -0.01369 -0.01368 4.51912 R19 4.89409 -0.00044 0.00000 -0.02364 -0.02364 4.87046 R20 4.48541 -0.00008 0.00000 -0.00824 -0.00824 4.47717 R21 4.46690 0.00008 0.00000 0.00866 0.00865 4.47556 R22 2.07811 -0.00027 0.00000 -0.00012 -0.00012 2.07799 R23 2.07881 -0.00018 0.00000 0.00024 0.00024 2.07905 R24 2.61314 0.00026 0.00000 0.00028 0.00028 2.61342 R25 2.07779 0.00030 0.00000 0.00027 0.00026 2.07805 R26 2.07918 0.00025 0.00000 0.00002 0.00002 2.07920 A1 2.06644 0.00005 0.00000 -0.00024 -0.00024 2.06620 A2 2.08697 0.00023 0.00000 0.00124 0.00124 2.08821 A3 2.11572 -0.00027 0.00000 -0.00055 -0.00055 2.11516 A4 2.06591 0.00000 0.00000 0.00052 0.00051 2.06643 A5 2.11495 0.00021 0.00000 0.00003 0.00002 2.11497 A6 2.08936 -0.00022 0.00000 -0.00113 -0.00114 2.08823 A7 2.09016 0.00043 0.00000 0.00431 0.00427 2.09443 A8 2.11525 -0.00011 0.00000 0.00113 0.00109 2.11635 A9 2.00221 -0.00015 0.00000 0.00044 0.00040 2.00261 A10 2.09850 -0.00048 0.00000 -0.00405 -0.00408 2.09441 A11 2.11671 0.00012 0.00000 -0.00082 -0.00085 2.11585 A12 2.00284 0.00018 0.00000 -0.00019 -0.00023 2.00261 A13 2.01311 -0.00008 0.00000 -0.00113 -0.00115 2.01196 A14 2.09494 0.00020 0.00000 -0.00032 -0.00033 2.09461 A15 2.09607 -0.00002 0.00000 -0.00168 -0.00169 2.09439 A16 2.09353 -0.00010 0.00000 0.00112 0.00111 2.09464 A17 2.09237 0.00001 0.00000 0.00185 0.00184 2.09421 A18 2.01115 0.00001 0.00000 0.00075 0.00073 2.01188 D1 0.00000 0.00004 0.00000 0.00039 0.00039 0.00040 D2 -2.96876 0.00009 0.00000 0.00442 0.00442 -2.96434 D3 2.96139 0.00009 0.00000 0.00337 0.00337 2.96476 D4 -0.00737 0.00014 0.00000 0.00740 0.00740 0.00003 D5 0.00052 0.00032 0.00000 0.01075 0.01075 0.01128 D6 -2.71180 -0.00010 0.00000 -0.00525 -0.00525 -2.71705 D7 -2.95878 0.00029 0.00000 0.00789 0.00789 -2.95089 D8 0.61208 -0.00013 0.00000 -0.00811 -0.00812 0.60397 D9 2.94531 0.00036 0.00000 0.00663 0.00662 2.95193 D10 -0.59609 -0.00013 0.00000 -0.00830 -0.00829 -0.60438 D11 -0.02116 0.00038 0.00000 0.01054 0.01054 -0.01063 D12 2.72063 -0.00011 0.00000 -0.00438 -0.00438 2.71625 D13 0.00804 0.00022 0.00000 -0.00765 -0.00765 0.00039 D14 2.69521 0.00001 0.00000 0.00180 0.00181 2.69702 D15 -2.69766 -0.00003 0.00000 0.00084 0.00082 -2.69684 D16 -0.01048 -0.00024 0.00000 0.01028 0.01028 -0.00021 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.016732 0.001800 NO RMS Displacement 0.007380 0.001200 NO Predicted change in Energy=-2.435563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 0.000498 -0.000148 2 1 0 -0.000052 0.001014 1.101707 3 6 0 1.229501 0.000670 -0.664385 4 1 0 2.151215 0.000932 -0.060728 5 6 0 -1.182888 0.208138 -0.683909 6 1 0 -2.115058 0.383162 -0.128775 7 6 0 1.305680 0.208499 -2.028208 8 1 0 2.280768 0.382825 -2.503785 9 1 0 0.521903 -0.161809 -2.706579 10 1 0 -1.321127 -0.161580 -1.711509 11 6 0 0.427349 2.134896 -2.132660 12 1 0 1.310881 2.581751 -1.654263 13 1 0 0.458664 2.093498 -3.231620 14 6 0 -0.789264 2.134146 -1.475059 15 1 0 -0.873571 2.580738 -0.473712 16 1 0 -1.725750 2.092341 -2.051105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101855 0.000000 3 C 1.397435 2.151948 0.000000 4 H 2.152044 2.445241 1.101797 0.000000 5 C 1.382001 2.151843 2.421373 3.398166 0.000000 6 H 2.153265 2.476565 3.408703 4.283902 1.098976 7 C 2.420956 3.397698 1.381669 2.151508 2.828447 8 H 3.408250 4.283397 2.152811 2.476116 3.916552 9 H 2.761063 3.847335 2.167406 3.111537 2.671024 10 H 2.168056 3.112212 2.761973 3.848200 1.100802 11 C 3.047273 3.898365 2.711863 3.437792 2.898989 12 H 3.334264 3.996764 2.765585 3.147402 3.576942 13 H 3.877294 4.833904 3.400707 4.159099 3.569329 14 C 2.711235 3.436980 3.047019 3.898378 2.119048 15 H 2.764972 3.146419 3.334069 3.996909 2.401893 16 H 3.400078 4.158354 3.877059 4.833885 2.390428 6 7 8 9 10 6 H 0.000000 7 C 3.916606 0.000000 8 H 4.996395 1.098800 0.000000 9 H 3.727684 1.100737 1.852393 0.000000 10 H 1.852598 2.671585 3.727965 2.094497 0.000000 11 C 3.680755 2.119760 2.577334 2.369214 2.916905 12 H 4.347179 2.402538 2.549048 3.042528 3.802184 13 H 4.379149 2.391413 2.603115 2.316479 3.250195 14 C 2.576074 2.898772 3.681101 2.916713 2.368364 15 H 2.547472 3.576745 4.347628 3.801921 3.041834 16 H 2.601578 3.569167 4.379447 3.250043 2.314996 11 12 13 14 15 11 C 0.000000 12 H 1.099624 0.000000 13 H 1.100185 1.858149 0.000000 14 C 1.382963 2.154779 2.155106 0.000000 15 H 2.154826 2.483048 3.101340 1.099658 0.000000 16 H 2.155063 3.101311 2.482999 1.100265 1.858200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254244 0.700166 -0.286667 2 1 0 1.841398 1.224719 -1.057496 3 6 0 1.256085 -0.697268 -0.286618 4 1 0 1.844823 -1.220519 -1.057043 5 6 0 0.381877 1.414748 0.512254 6 1 0 0.268745 2.498574 0.369889 7 6 0 0.385689 -1.413697 0.512225 8 1 0 0.276023 -2.497815 0.370729 9 1 0 0.091179 -1.046876 1.507377 10 1 0 0.087687 1.047618 1.507459 11 6 0 -1.455555 -0.693272 -0.252099 12 1 0 -1.299624 -1.243101 -1.191538 13 1 0 -1.999622 -1.243873 0.529717 14 6 0 -1.456750 0.689691 -0.252016 15 1 0 -1.302131 1.239946 -1.191462 16 1 0 -2.002025 1.239125 0.529892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8578500 2.4539404 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0008163180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.984162 Diff= 0.465D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.468763 Diff=-0.552D+01 RMSDP= 0.619D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.080421 Diff=-0.388D+00 RMSDP= 0.282D-02. It= 4 PL= 0.145D-02 DiagD=F ESCF= 3.024214 Diff=-0.562D-01 RMSDP= 0.399D-03. It= 5 PL= 0.600D-03 DiagD=F ESCF= 3.037945 Diff= 0.137D-01 RMSDP= 0.209D-03. It= 6 PL= 0.268D-03 DiagD=F ESCF= 3.037672 Diff=-0.274D-03 RMSDP= 0.218D-03. It= 7 PL= 0.660D-04 DiagD=F ESCF= 3.037472 Diff=-0.200D-03 RMSDP= 0.471D-04. It= 8 PL= 0.362D-04 DiagD=F ESCF= 3.037538 Diff= 0.665D-04 RMSDP= 0.353D-04. 3-point extrapolation. It= 9 PL= 0.214D-04 DiagD=F ESCF= 3.037532 Diff=-0.621D-05 RMSDP= 0.676D-04. It= 10 PL= 0.714D-04 DiagD=F ESCF= 3.037526 Diff=-0.603D-05 RMSDP= 0.449D-04. It= 11 PL= 0.267D-04 DiagD=F ESCF= 3.037537 Diff= 0.110D-04 RMSDP= 0.336D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.037532 Diff=-0.560D-05 RMSDP= 0.707D-04. It= 13 PL= 0.305D-05 DiagD=F ESCF= 3.037516 Diff=-0.157D-04 RMSDP= 0.816D-05. 4-point extrapolation. It= 14 PL= 0.214D-05 DiagD=F ESCF= 3.037525 Diff= 0.871D-05 RMSDP= 0.620D-05. It= 15 PL= 0.348D-05 DiagD=F ESCF= 3.037524 Diff=-0.962D-07 RMSDP= 0.265D-04. It= 16 PL= 0.174D-05 DiagD=F ESCF= 3.037522 Diff=-0.248D-05 RMSDP= 0.364D-05. It= 17 PL= 0.103D-05 DiagD=F ESCF= 3.037524 Diff= 0.221D-05 RMSDP= 0.274D-05. 3-point extrapolation. It= 18 PL= 0.721D-06 DiagD=F ESCF= 3.037524 Diff=-0.371D-07 RMSDP= 0.677D-05. It= 19 PL= 0.285D-05 DiagD=F ESCF= 3.037524 Diff=-0.181D-07 RMSDP= 0.319D-05. It= 20 PL= 0.869D-06 DiagD=F ESCF= 3.037524 Diff= 0.358D-07 RMSDP= 0.241D-05. It= 21 PL= 0.612D-06 DiagD=F ESCF= 3.037524 Diff=-0.287D-07 RMSDP= 0.680D-05. It= 22 PL= 0.273D-06 DiagD=F ESCF= 3.037524 Diff=-0.133D-06 RMSDP= 0.176D-06. It= 23 PL= 0.162D-06 DiagD=F ESCF= 3.037524 Diff= 0.949D-07 RMSDP= 0.135D-06. It= 24 PL= 0.930D-07 DiagD=F ESCF= 3.037524 Diff=-0.104D-09 RMSDP= 0.248D-06. It= 25 PL= 0.243D-07 DiagD=F ESCF= 3.037524 Diff=-0.200D-09 RMSDP= 0.405D-07. Energy= 0.111629140573 NIter= 26. Dipole moment= -0.214544 0.000082 0.049814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230467 0.000026116 -0.000008221 2 1 -0.000020638 -0.000008557 -0.000016876 3 6 0.000007696 -0.000012487 0.000120811 4 1 0.000017848 0.000008096 0.000027318 5 6 0.000108296 -0.000036258 0.000105628 6 1 0.000066906 -0.000032762 -0.000024445 7 6 0.000019917 -0.000072832 -0.000179436 8 1 0.000034642 0.000051455 -0.000029218 9 1 -0.000019113 0.000038358 -0.000035251 10 1 0.000017286 -0.000019508 0.000051338 11 6 -0.000082242 -0.000010661 0.000075683 12 1 -0.000007008 -0.000010859 -0.000000643 13 1 -0.000003267 -0.000020965 0.000003668 14 6 0.000041689 0.000091988 -0.000075966 15 1 0.000015191 -0.000003462 -0.000024451 16 1 0.000033263 0.000012337 0.000010059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230467 RMS 0.000061464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223358 RMS 0.000051376 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.07040 0.00637 0.01674 0.02171 0.02267 Eigenvalues --- 0.02293 0.02330 0.02359 0.02426 0.02432 Eigenvalues --- 0.02587 0.02630 0.02651 0.02899 0.03139 Eigenvalues --- 0.08455 0.09533 0.14736 0.14904 0.15119 Eigenvalues --- 0.15690 0.15817 0.15864 0.15921 0.16052 Eigenvalues --- 0.16258 0.16421 0.21754 0.31070 0.31688 Eigenvalues --- 0.32127 0.32628 0.33261 0.33417 0.33494 Eigenvalues --- 0.33513 0.33693 0.34487 0.44710 0.46499 Eigenvalues --- 0.47933 0.485381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00727 0.07799 -0.12658 0.17061 0.00850 R6 R7 R8 R9 R10 1 -0.10661 0.16624 -0.01680 -0.01210 0.40784 R11 R12 R13 R14 R15 1 0.10665 0.11380 0.19353 -0.01352 -0.00440 R16 R17 R18 R19 R20 1 0.40214 0.10048 0.09956 0.18283 0.11857 R21 R22 R23 R24 R25 1 0.12384 -0.01084 -0.00957 -0.13812 -0.01341 R26 A1 A2 A3 A4 1 -0.01121 -0.02015 -0.00526 0.02699 -0.02528 A5 A6 A7 A8 A9 1 0.02811 -0.00183 0.05224 0.03995 0.01496 A10 A11 A12 A13 A14 1 0.06153 0.04039 0.01034 0.00191 0.05874 A15 A16 A17 A18 D1 1 0.05363 0.06073 0.05432 0.00133 -0.00039 D2 D3 D4 D5 D6 1 -0.00648 0.00915 0.00306 0.10297 -0.20321 D7 D8 D9 D10 D11 1 0.09475 -0.21143 -0.10703 0.21123 -0.11091 D12 D13 D14 D15 D16 1 0.20736 -0.00014 0.29721 -0.29275 0.00460 RFO step: Lambda0=6.092785631D-08 Lambda=-6.92272524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061340 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 -0.00002 0.00000 -0.00006 -0.00006 2.08215 R2 2.64077 0.00008 0.00000 0.00012 0.00012 2.64089 R3 2.61160 -0.00022 0.00000 -0.00043 -0.00043 2.61117 R4 5.12349 -0.00001 0.00000 0.00030 0.00030 5.12379 R5 2.08209 0.00003 0.00000 0.00008 0.00008 2.08217 R6 2.61098 0.00022 0.00000 0.00075 0.00075 2.61172 R7 5.12468 0.00001 0.00000 -0.00181 -0.00181 5.12287 R8 2.07676 -0.00007 0.00000 -0.00025 -0.00025 2.07651 R9 2.08021 -0.00005 0.00000 -0.00018 -0.00018 2.08004 R10 4.00442 0.00005 0.00000 0.00104 0.00104 4.00547 R11 4.53892 0.00002 0.00000 0.00040 0.00040 4.53932 R12 4.51725 0.00003 0.00000 0.00182 0.00182 4.51907 R13 4.86807 0.00000 0.00000 0.00227 0.00227 4.87035 R14 2.07643 0.00004 0.00000 0.00021 0.00021 2.07664 R15 2.08009 0.00003 0.00000 0.00012 0.00012 2.08021 R16 4.00576 0.00001 0.00000 -0.00190 -0.00190 4.00387 R17 4.54014 -0.00002 0.00000 -0.00172 -0.00172 4.53842 R18 4.51912 -0.00004 0.00000 -0.00147 -0.00147 4.51765 R19 4.87046 0.00003 0.00000 -0.00207 -0.00207 4.86839 R20 4.47717 -0.00001 0.00000 -0.00119 -0.00119 4.47597 R21 4.47556 0.00001 0.00000 0.00104 0.00104 4.47660 R22 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R23 2.07905 0.00001 0.00000 0.00006 0.00006 2.07911 R24 2.61342 -0.00010 0.00000 -0.00007 -0.00007 2.61335 R25 2.07805 -0.00003 0.00000 -0.00011 -0.00011 2.07794 R26 2.07920 -0.00005 0.00000 -0.00015 -0.00015 2.07904 A1 2.06620 0.00004 0.00000 0.00021 0.00021 2.06640 A2 2.08821 -0.00001 0.00000 -0.00010 -0.00010 2.08810 A3 2.11516 -0.00003 0.00000 -0.00005 -0.00005 2.11511 A4 2.06643 -0.00003 0.00000 -0.00016 -0.00016 2.06627 A5 2.11497 0.00003 0.00000 0.00019 0.00019 2.11517 A6 2.08823 0.00000 0.00000 -0.00005 -0.00005 2.08818 A7 2.09443 -0.00001 0.00000 -0.00014 -0.00014 2.09429 A8 2.11635 -0.00003 0.00000 -0.00023 -0.00023 2.11612 A9 2.00261 0.00002 0.00000 0.00006 0.00006 2.00267 A10 2.09441 0.00002 0.00000 -0.00001 -0.00002 2.09440 A11 2.11585 0.00004 0.00000 0.00025 0.00025 2.11610 A12 2.00261 -0.00003 0.00000 -0.00007 -0.00007 2.00253 A13 2.01196 0.00001 0.00000 -0.00001 -0.00001 2.01195 A14 2.09461 0.00000 0.00000 -0.00015 -0.00015 2.09446 A15 2.09439 -0.00002 0.00000 -0.00022 -0.00022 2.09416 A16 2.09464 -0.00001 0.00000 -0.00005 -0.00005 2.09459 A17 2.09421 0.00001 0.00000 0.00006 0.00006 2.09427 A18 2.01188 0.00001 0.00000 0.00013 0.00013 2.01201 D1 0.00040 -0.00001 0.00000 -0.00023 -0.00023 0.00017 D2 -2.96434 -0.00001 0.00000 -0.00013 -0.00013 -2.96447 D3 2.96476 -0.00002 0.00000 0.00009 0.00009 2.96485 D4 0.00003 -0.00001 0.00000 0.00018 0.00018 0.00021 D5 0.01128 -0.00002 0.00000 -0.00046 -0.00046 0.01082 D6 -2.71705 0.00002 0.00000 0.00042 0.00042 -2.71663 D7 -2.95089 -0.00002 0.00000 -0.00081 -0.00081 -2.95170 D8 0.60397 0.00002 0.00000 0.00007 0.00007 0.60404 D9 2.95193 -0.00007 0.00000 -0.00049 -0.00049 2.95144 D10 -0.60438 0.00003 0.00000 -0.00006 -0.00006 -0.60444 D11 -0.01063 -0.00006 0.00000 -0.00038 -0.00038 -0.01101 D12 2.71625 0.00004 0.00000 0.00005 0.00005 2.71630 D13 0.00039 -0.00002 0.00000 -0.00057 -0.00057 -0.00018 D14 2.69702 0.00000 0.00000 -0.00018 -0.00018 2.69684 D15 -2.69684 0.00000 0.00000 0.00041 0.00041 -2.69643 D16 -0.00021 0.00002 0.00000 0.00080 0.00080 0.00059 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-3.156744D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3974 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.382 -DE/DX = -0.0002 ! ! R4 R(1,14) 2.7112 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,7) 1.3817 -DE/DX = 0.0002 ! ! R7 R(3,11) 2.7119 -DE/DX = 0.0 ! ! R8 R(5,6) 1.099 -DE/DX = -0.0001 ! ! R9 R(5,10) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,14) 2.119 -DE/DX = 0.0 ! ! R11 R(5,15) 2.4019 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3904 -DE/DX = 0.0 ! ! R13 R(6,14) 2.5761 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0988 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(7,11) 2.1198 -DE/DX = 0.0 ! ! R17 R(7,12) 2.4025 -DE/DX = 0.0 ! ! R18 R(7,13) 2.3914 -DE/DX = 0.0 ! ! R19 R(8,11) 2.5773 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3692 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3684 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R25 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6455 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1898 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3975 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.179 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6465 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.002 -DE/DX = 0.0 ! ! A8 A(1,5,10) 121.2577 -DE/DX = 0.0 ! ! A9 A(6,5,10) 114.7411 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0011 -DE/DX = 0.0 ! ! A11 A(3,7,9) 121.2294 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.7408 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2767 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0125 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9995 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0143 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9892 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2724 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0227 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -169.8439 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8685 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6461 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -155.6755 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.0736 -DE/DX = 0.0 ! ! D8 D(3,1,5,10) 34.6048 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 169.133 -DE/DX = -0.0001 ! ! D10 D(1,3,7,9) -34.6284 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -0.609 -DE/DX = -0.0001 ! ! D12 D(4,3,7,9) 155.6296 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 0.0222 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 154.5281 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -154.5176 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -0.0118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000024 0.000498 -0.000148 2 1 0 -0.000052 0.001014 1.101707 3 6 0 1.229501 0.000670 -0.664385 4 1 0 2.151215 0.000932 -0.060728 5 6 0 -1.182888 0.208138 -0.683909 6 1 0 -2.115058 0.383162 -0.128775 7 6 0 1.305680 0.208499 -2.028208 8 1 0 2.280768 0.382825 -2.503785 9 1 0 0.521903 -0.161809 -2.706579 10 1 0 -1.321127 -0.161580 -1.711509 11 6 0 0.427349 2.134896 -2.132660 12 1 0 1.310881 2.581751 -1.654263 13 1 0 0.458664 2.093498 -3.231620 14 6 0 -0.789264 2.134146 -1.475059 15 1 0 -0.873571 2.580738 -0.473712 16 1 0 -1.725750 2.092341 -2.051105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101855 0.000000 3 C 1.397435 2.151948 0.000000 4 H 2.152044 2.445241 1.101797 0.000000 5 C 1.382001 2.151843 2.421373 3.398166 0.000000 6 H 2.153265 2.476565 3.408703 4.283902 1.098976 7 C 2.420956 3.397698 1.381669 2.151508 2.828447 8 H 3.408250 4.283397 2.152811 2.476116 3.916552 9 H 2.761063 3.847335 2.167406 3.111537 2.671024 10 H 2.168056 3.112212 2.761973 3.848200 1.100802 11 C 3.047273 3.898365 2.711863 3.437792 2.898989 12 H 3.334264 3.996764 2.765585 3.147402 3.576942 13 H 3.877294 4.833904 3.400707 4.159099 3.569329 14 C 2.711235 3.436980 3.047019 3.898378 2.119048 15 H 2.764972 3.146419 3.334069 3.996909 2.401893 16 H 3.400078 4.158354 3.877059 4.833885 2.390428 6 7 8 9 10 6 H 0.000000 7 C 3.916606 0.000000 8 H 4.996395 1.098800 0.000000 9 H 3.727684 1.100737 1.852393 0.000000 10 H 1.852598 2.671585 3.727965 2.094497 0.000000 11 C 3.680755 2.119760 2.577334 2.369214 2.916905 12 H 4.347179 2.402538 2.549048 3.042528 3.802184 13 H 4.379149 2.391413 2.603115 2.316479 3.250195 14 C 2.576074 2.898772 3.681101 2.916713 2.368364 15 H 2.547472 3.576745 4.347628 3.801921 3.041834 16 H 2.601578 3.569167 4.379447 3.250043 2.314996 11 12 13 14 15 11 C 0.000000 12 H 1.099624 0.000000 13 H 1.100185 1.858149 0.000000 14 C 1.382963 2.154779 2.155106 0.000000 15 H 2.154826 2.483048 3.101340 1.099658 0.000000 16 H 2.155063 3.101311 2.482999 1.100265 1.858200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254244 0.700166 -0.286667 2 1 0 1.841398 1.224719 -1.057496 3 6 0 1.256085 -0.697268 -0.286618 4 1 0 1.844823 -1.220519 -1.057043 5 6 0 0.381877 1.414748 0.512254 6 1 0 0.268745 2.498574 0.369889 7 6 0 0.385689 -1.413697 0.512225 8 1 0 0.276023 -2.497815 0.370729 9 1 0 0.091179 -1.046876 1.507377 10 1 0 0.087687 1.047618 1.507459 11 6 0 -1.455555 -0.693272 -0.252099 12 1 0 -1.299624 -1.243101 -1.191538 13 1 0 -1.999622 -1.243873 0.529717 14 6 0 -1.456750 0.689691 -0.252016 15 1 0 -1.302131 1.239946 -1.191462 16 1 0 -2.002025 1.239125 0.529892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8578500 2.4539404 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17074 -1.10547 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61840 -0.58398 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46887 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16854 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165056 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169090 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897606 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169200 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212135 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891991 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895364 0.000000 0.000000 0.000000 14 C 0.000000 4.212182 0.000000 0.000000 15 H 0.000000 0.000000 0.891999 0.000000 16 H 0.000000 0.000000 0.000000 0.895396 Mulliken atomic charges: 1 1 C -0.165116 2 H 0.121451 3 C -0.165056 4 H 0.121455 5 C -0.169090 6 H 0.102394 7 C -0.169200 8 H 0.102374 9 H 0.109899 10 H 0.109956 11 C -0.212135 12 H 0.108009 13 H 0.104636 14 C -0.212182 15 H 0.108001 16 H 0.104604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043665 2 H 0.000000 3 C -0.043602 4 H 0.000000 5 C 0.043260 6 H 0.000000 7 C 0.043073 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000510 12 H 0.000000 13 H 0.000000 14 C 0.000424 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 C,3,B6,1,A5,5,D4,0 H,7,B7,3,A6,1,D5,0 H,7,B8,3,A7,1,D6,0 H,5,B9,1,A8,3,D7,0 C,7,B10,3,A9,1,D8,0 H,11,B11,7,A10,3,D9,0 H,11,B12,7,A11,3,D10,0 C,11,B13,7,A12,3,D11,0 H,14,B14,11,A13,7,D12,0 H,14,B15,11,A14,7,D13,0 Variables: B1=1.10185464 B2=1.39743525 B3=1.10179708 B4=1.38200077 B5=1.09897567 B6=1.38166879 B7=1.09879967 B8=1.10073688 B9=1.10080177 B10=2.11975951 B11=1.09962375 B12=1.10018483 B13=1.38296289 B14=1.09965754 B15=1.10026456 A1=118.38450794 A2=118.39749641 A3=121.18977715 A4=120.00197993 A5=121.17900695 A6=120.00108943 A7=121.22936459 A8=121.25767019 A9=99.35152953 A10=90.85585997 A11=90.18509836 A12=109.91284783 A13=120.01425143 A14=119.98916162 D1=0.0227016 D2=169.86848368 D3=-169.07360012 D4=0.00185034 D5=169.13301476 D6=-34.62838245 D7=34.60481331 D8=59.76062248 D9=70.6783894 D10=-174.03864857 D11=-51.83299733 D12=103.1778397 D13=-102.31632391 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|14-Dec-2010|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||DA transition state optim isation+frequency Bond/Derivative||0,1|C,0.0000241105,0.0004976853,-0. 0001475477|H,-0.0000516298,0.0010143961,1.1017069646|C,1.2295012694,0. 0006703384,-0.6643848271|H,2.1512147631,0.0009323831,-0.060728494|C,-1 .1828883841,0.2081384061,-0.6839088197|H,-2.1150581376,0.3831619078,-0 .1287747299|C,1.3056797757,0.2084991715,-2.0282076344|H,2.2807683559,0 .3828245494,-2.5037847884|H,0.5219028111,-0.1618092134,-2.706578506|H, -1.3211265154,-0.1615801309,-1.7115094069|C,0.4273485211,2.1348958813, -2.1326600505|H,1.3108807167,2.5817513485,-1.6542633026|H,0.4586644549 ,2.093497804,-3.2316196397|C,-0.7892642217,2.1341464772,-1.475058943|H ,-0.8735706663,2.5807377964,-0.4737121873|H,-1.7257498914,2.0923411062 ,-2.0511049501||Version=IA32W-G03RevE.01|State=1-A|HF=0.1116291|RMSD=0 .000e+000|RMSF=6.146e-005|Thermal=0.|Dipole=-0.0810426,0.1402857,-0.14 92071|PG=C01 [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:41:34 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------------------------------------------------------- DA transition state optimisation+frequency Bond/Derivative ---------------------------------------------------------- Redundant internal coordinates taken from checkpoint file: DATS_2BL_BONDDERIV_optfreq.chk Charge = 0 Multiplicity = 1 C,0,0.0000241105,0.0004976853,-0.0001475477 H,0,-0.0000516298,0.0010143961,1.1017069646 C,0,1.2295012694,0.0006703384,-0.6643848271 H,0,2.1512147631,0.0009323831,-0.060728494 C,0,-1.1828883841,0.2081384061,-0.6839088197 H,0,-2.1150581376,0.3831619078,-0.1287747299 C,0,1.3056797757,0.2084991715,-2.0282076344 H,0,2.2807683559,0.3828245494,-2.5037847884 H,0,0.5219028111,-0.1618092134,-2.706578506 H,0,-1.3211265154,-0.1615801309,-1.7115094069 C,0,0.4273485211,2.1348958813,-2.1326600505 H,0,1.3108807167,2.5817513485,-1.6542633026 H,0,0.4586644549,2.093497804,-3.2316196397 C,0,-0.7892642217,2.1341464772,-1.475058943 H,0,-0.8735706663,2.5807377964,-0.4737121873 H,0,-1.7257498914,2.0923411062,-2.0511049501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.382 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.7112 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.3817 calculate D2E/DX2 analytically ! ! R7 R(3,11) 2.7119 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.119 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.4019 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.3904 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.5761 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0988 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.1198 calculate D2E/DX2 analytically ! ! R17 R(7,12) 2.4025 calculate D2E/DX2 analytically ! ! R18 R(7,13) 2.3914 calculate D2E/DX2 analytically ! ! R19 R(8,11) 2.5773 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3692 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3684 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3845 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6455 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1898 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3975 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.179 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.6465 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.002 calculate D2E/DX2 analytically ! ! A8 A(1,5,10) 121.2577 calculate D2E/DX2 analytically ! ! A9 A(6,5,10) 114.7411 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 120.0011 calculate D2E/DX2 analytically ! ! A11 A(3,7,9) 121.2294 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 114.7408 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 115.2767 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 120.0125 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 119.9995 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 120.0143 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 119.9892 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.2724 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0227 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -169.8439 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8685 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.6461 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,10) -155.6755 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -169.0736 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,10) 34.6048 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) 169.133 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,9) -34.6284 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) -0.609 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,9) 155.6296 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 0.0222 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 154.5281 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) -154.5176 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) -0.0118 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 0.000024 0.000498 -0.000148 2 1 0 -0.000052 0.001014 1.101707 3 6 0 1.229501 0.000670 -0.664385 4 1 0 2.151215 0.000932 -0.060728 5 6 0 -1.182888 0.208138 -0.683909 6 1 0 -2.115058 0.383162 -0.128775 7 6 0 1.305680 0.208499 -2.028208 8 1 0 2.280768 0.382825 -2.503785 9 1 0 0.521903 -0.161809 -2.706579 10 1 0 -1.321127 -0.161580 -1.711509 11 6 0 0.427349 2.134896 -2.132660 12 1 0 1.310881 2.581751 -1.654263 13 1 0 0.458664 2.093498 -3.231620 14 6 0 -0.789264 2.134146 -1.475059 15 1 0 -0.873571 2.580738 -0.473712 16 1 0 -1.725750 2.092341 -2.051105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101855 0.000000 3 C 1.397435 2.151948 0.000000 4 H 2.152044 2.445241 1.101797 0.000000 5 C 1.382001 2.151843 2.421373 3.398166 0.000000 6 H 2.153265 2.476565 3.408703 4.283902 1.098976 7 C 2.420956 3.397698 1.381669 2.151508 2.828447 8 H 3.408250 4.283397 2.152811 2.476116 3.916552 9 H 2.761063 3.847335 2.167406 3.111537 2.671024 10 H 2.168056 3.112212 2.761973 3.848200 1.100802 11 C 3.047273 3.898365 2.711863 3.437792 2.898989 12 H 3.334264 3.996764 2.765585 3.147402 3.576942 13 H 3.877294 4.833904 3.400707 4.159099 3.569329 14 C 2.711235 3.436980 3.047019 3.898378 2.119048 15 H 2.764972 3.146419 3.334069 3.996909 2.401893 16 H 3.400078 4.158354 3.877059 4.833885 2.390428 6 7 8 9 10 6 H 0.000000 7 C 3.916606 0.000000 8 H 4.996395 1.098800 0.000000 9 H 3.727684 1.100737 1.852393 0.000000 10 H 1.852598 2.671585 3.727965 2.094497 0.000000 11 C 3.680755 2.119760 2.577334 2.369214 2.916905 12 H 4.347179 2.402538 2.549048 3.042528 3.802184 13 H 4.379149 2.391413 2.603115 2.316479 3.250195 14 C 2.576074 2.898772 3.681101 2.916713 2.368364 15 H 2.547472 3.576745 4.347628 3.801921 3.041834 16 H 2.601578 3.569167 4.379447 3.250043 2.314996 11 12 13 14 15 11 C 0.000000 12 H 1.099624 0.000000 13 H 1.100185 1.858149 0.000000 14 C 1.382963 2.154779 2.155106 0.000000 15 H 2.154826 2.483048 3.101340 1.099658 0.000000 16 H 2.155063 3.101311 2.482999 1.100265 1.858200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254244 0.700166 -0.286667 2 1 0 1.841398 1.224719 -1.057496 3 6 0 1.256085 -0.697268 -0.286618 4 1 0 1.844823 -1.220519 -1.057043 5 6 0 0.381877 1.414748 0.512254 6 1 0 0.268745 2.498574 0.369889 7 6 0 0.385689 -1.413697 0.512225 8 1 0 0.276023 -2.497815 0.370729 9 1 0 0.091179 -1.046876 1.507377 10 1 0 0.087687 1.047618 1.507459 11 6 0 -1.455555 -0.693272 -0.252099 12 1 0 -1.299624 -1.243101 -1.191538 13 1 0 -1.999622 -1.243873 0.529717 14 6 0 -1.456750 0.689691 -0.252016 15 1 0 -1.302131 1.239946 -1.191462 16 1 0 -2.002025 1.239125 0.529892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8578500 2.4539404 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0008163180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: DATS_2BL_BONDDERIV_optfreq.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788038 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427504 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070872 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025946 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037716 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037608 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037511 Diff=-0.965D-04 RMSDP= 0.437D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037537 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037531 Diff=-0.539D-05 RMSDP= 0.634D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037526 Diff=-0.523D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037536 Diff= 0.952D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037531 Diff=-0.491D-05 RMSDP= 0.668D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037517 Diff=-0.140D-04 RMSDP= 0.758D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037525 Diff= 0.875D-05 RMSDP= 0.554D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037524 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.689D-06 DiagD=F ESCF= 3.037524 Diff=-0.443D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.452D-06 DiagD=F ESCF= 3.037524 Diff= 0.250D-06 RMSDP= 0.991D-06. It= 18 PL= 0.418D-06 DiagD=F ESCF= 3.037524 Diff= 0.152D-07 RMSDP= 0.682D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037524 Diff=-0.235D-07 RMSDP= 0.517D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 3.037524 Diff=-0.132D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.127D-06 DiagD=F ESCF= 3.037524 Diff=-0.761D-09 RMSDP= 0.114D-05. It= 22 PL= 0.555D-06 DiagD=F ESCF= 3.037524 Diff=-0.257D-09 RMSDP= 0.442D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.037524 Diff= 0.528D-09 RMSDP= 0.334D-06. It= 24 PL= 0.979D-07 DiagD=F ESCF= 3.037524 Diff=-0.534D-09 RMSDP= 0.936D-06. It= 25 PL= 0.418D-07 DiagD=F ESCF= 3.037524 Diff=-0.254D-08 RMSDP= 0.277D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 33 J= 31 Difference= 6.4639635177D-05 Max difference between analytic and numerical forces: I= 41 Difference= 9.1452386556D-05 Energy= 0.111629140572 NIter= 26. Dipole moment= -0.214545 0.000082 0.049814 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17074 -1.10547 -0.89143 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61840 -0.58398 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46887 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32502 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16359 0.16854 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165116 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165056 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169090 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897606 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169200 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890044 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212134 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891991 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895364 0.000000 0.000000 0.000000 14 C 0.000000 4.212182 0.000000 0.000000 15 H 0.000000 0.000000 0.891999 0.000000 16 H 0.000000 0.000000 0.000000 0.895396 Mulliken atomic charges: 1 1 C -0.165116 2 H 0.121451 3 C -0.165056 4 H 0.121455 5 C -0.169090 6 H 0.102394 7 C -0.169200 8 H 0.102374 9 H 0.109899 10 H 0.109956 11 C -0.212134 12 H 0.108009 13 H 0.104636 14 C -0.212182 15 H 0.108001 16 H 0.104604 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043665 2 H 0.000000 3 C -0.043602 4 H 0.000000 5 C 0.043259 6 H 0.000000 7 C 0.043073 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000511 12 H 0.000000 13 H 0.000000 14 C 0.000424 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.169084 2 H 0.101543 3 C -0.168797 4 H 0.101555 5 C -0.032730 6 H 0.067352 7 C -0.032877 8 H 0.067323 9 H 0.044875 10 H 0.044950 11 C -0.129138 12 H 0.052484 13 H 0.064670 14 C -0.129140 15 H 0.052453 16 H 0.064630 Sum of APT charges= 0.00007 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067541 2 H 0.000000 3 C -0.067242 4 H 0.000000 5 C 0.079572 6 H 0.000000 7 C 0.079321 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011984 12 H 0.000000 13 H 0.000000 14 C -0.012058 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00007 Full mass-weighted force constant matrix: Low frequencies --- -955.1933 -8.2783 -4.7484 -0.4815 -0.0190 0.1236 Low frequencies --- 3.0670 147.2217 246.7326 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3332972 1.4095519 1.2382982 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 A A A Frequencies -- -955.1933 147.2214 246.7326 Red. masses -- 6.2266 1.9525 4.8529 Frc consts -- 3.3472 0.0249 0.1741 IR Inten -- 5.6436 0.2704 0.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 2 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.04 0.09 3 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 4 1 -0.12 0.05 -0.13 -0.02 0.09 -0.11 -0.22 0.03 -0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 9 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 10 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 12 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.20 -0.27 0.02 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 14 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 15 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 16 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.2048 389.6752 421.8877 Red. masses -- 2.8226 2.8257 2.0629 Frc consts -- 0.1232 0.2528 0.2163 IR Inten -- 0.4636 0.0433 2.4956 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 2 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 3 6 0.17 0.00 0.09 -0.10 0.00 0.06 -0.11 -0.03 -0.12 4 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.08 0.01 -0.07 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 8 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 9 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 10 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 15 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 16 1 -0.03 0.00 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.01 7 8 9 A A A Frequencies -- 506.0962 629.6198 685.2881 Red. masses -- 3.5576 2.0825 1.0990 Frc consts -- 0.5369 0.4864 0.3041 IR Inten -- 0.8594 0.5505 1.2936 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 2 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 3 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 4 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 10 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 11 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 13 1 -0.25 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.2247 816.7534 876.0131 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3584 0.4925 0.4625 IR Inten -- 20.3398 0.3724 0.3641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.08 -0.02 -0.03 0.01 0.00 0.00 2 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.34 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 10 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.03 0.01 -0.01 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 0.09 -0.42 0.26 13 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1940 923.0566 938.4084 Red. masses -- 1.2162 1.1509 1.0717 Frc consts -- 0.6015 0.5778 0.5560 IR Inten -- 2.4392 29.0551 0.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 3 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 4 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 5 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.01 6 1 0.31 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 7 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 8 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 9 1 0.34 -0.20 0.20 -0.24 0.01 -0.09 -0.06 0.00 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.03 0.14 13 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.02 -0.22 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 15 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 16 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.0288 992.6033 1046.3233 Red. masses -- 1.4586 1.2839 1.0833 Frc consts -- 0.8321 0.7453 0.6987 IR Inten -- 4.6490 2.4528 1.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 3 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.48 -0.04 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 5 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 6 1 0.16 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 7 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.27 0.12 0.11 16 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5393 1100.5091 1101.1849 Red. masses -- 1.5744 1.2291 1.3329 Frc consts -- 1.0992 0.8771 0.9523 IR Inten -- 0.1060 29.7943 5.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.01 0.03 -0.03 0.02 0.03 -0.01 2 1 0.01 0.21 0.02 0.01 0.10 0.02 -0.01 0.11 0.03 3 6 -0.02 0.06 0.08 -0.01 0.00 -0.02 -0.02 0.04 0.03 4 1 -0.01 0.21 -0.02 0.01 0.01 -0.01 0.00 0.14 -0.04 5 6 0.04 -0.09 0.05 0.04 -0.01 0.03 -0.07 -0.06 -0.04 6 1 0.21 -0.11 -0.36 -0.10 -0.04 -0.12 0.46 0.02 0.04 7 6 -0.04 -0.09 -0.05 0.08 -0.04 0.05 0.02 -0.05 0.00 8 1 -0.20 -0.11 0.36 -0.39 0.04 -0.11 -0.24 -0.02 0.06 9 1 0.37 0.22 -0.02 -0.40 0.12 -0.15 -0.08 0.15 -0.09 10 1 -0.36 0.22 0.02 -0.22 0.02 -0.04 0.36 0.19 0.18 11 6 -0.04 0.01 -0.01 0.07 -0.01 0.03 0.05 -0.01 0.01 12 1 0.20 -0.02 0.04 -0.44 0.11 -0.13 -0.13 -0.01 -0.02 13 1 0.12 -0.04 0.06 -0.39 0.12 -0.19 -0.12 0.05 -0.06 14 6 0.04 0.01 0.01 0.01 0.00 0.01 -0.09 -0.02 -0.03 15 1 -0.19 -0.01 -0.04 -0.21 -0.08 -0.07 0.42 0.08 0.11 16 1 -0.12 -0.04 -0.06 -0.18 -0.05 -0.09 0.38 0.13 0.18 22 23 24 A A A Frequencies -- 1170.4510 1208.2330 1267.8705 Red. masses -- 1.4783 1.1963 1.1693 Frc consts -- 1.1932 1.0289 1.1074 IR Inten -- 0.0806 0.2406 0.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 2 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 3 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 6 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 7 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 8 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 9 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6173 1370.8441 1393.1060 Red. masses -- 1.1949 1.2509 1.1027 Frc consts -- 1.2899 1.3850 1.2609 IR Inten -- 0.0213 0.4072 0.7590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.12 -0.03 3 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 4 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.12 0.03 5 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 6 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.21 -0.02 -0.40 7 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 8 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 9 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 10 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.39 -0.09 11 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 12 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.17 0.10 13 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.18 -0.12 14 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 15 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.17 -0.10 16 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.18 0.12 28 29 30 A A A Frequencies -- 1395.5029 1484.1859 1540.7103 Red. masses -- 1.1155 1.8382 3.8003 Frc consts -- 1.2800 2.3857 5.3151 IR Inten -- 0.2662 0.9750 3.6661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 1 0.02 -0.07 -0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 3 6 0.01 0.02 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 4 1 -0.02 -0.07 0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 5 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 6 1 0.11 -0.01 -0.18 0.20 0.03 -0.43 0.22 0.00 -0.09 7 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.03 -0.01 8 1 -0.11 -0.01 0.18 0.20 -0.03 -0.43 0.21 0.00 -0.09 9 1 -0.08 -0.19 0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 10 1 0.08 -0.19 -0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 0.16 0.37 -0.21 0.08 0.04 -0.04 -0.28 -0.12 0.18 13 1 -0.03 0.35 0.26 0.05 0.04 0.10 -0.08 -0.11 -0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 -0.16 0.37 0.21 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.03 0.35 -0.26 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7405 1720.6013 3144.3063 Red. masses -- 6.6546 8.8708 1.0979 Frc consts -- 11.1947 15.4729 6.3951 IR Inten -- 3.8777 0.0615 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.42 0.11 0.00 0.00 0.00 2 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.05 0.07 3 6 0.23 0.20 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 0.04 -0.04 -0.06 5 6 0.20 -0.19 -0.20 0.09 -0.14 -0.12 0.00 -0.01 0.01 6 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.09 -0.01 7 6 -0.19 -0.19 0.20 0.10 0.15 -0.12 0.00 -0.01 -0.01 8 1 0.04 -0.16 -0.16 0.08 0.11 -0.03 0.01 0.07 0.00 9 1 -0.06 0.21 0.09 0.12 -0.18 0.00 -0.05 0.05 0.15 10 1 0.07 0.21 -0.09 0.12 0.17 0.01 0.05 0.06 -0.17 11 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.37 13 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 14 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 15 1 0.00 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 16 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.35 34 35 36 A A A Frequencies -- 3149.0036 3150.5401 3173.8356 Red. masses -- 1.0937 1.0913 1.1085 Frc consts -- 6.3898 6.3819 6.5788 IR Inten -- 2.9482 0.9113 7.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.17 0.15 -0.22 -0.16 -0.14 0.20 0.03 0.03 -0.04 3 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 4 1 0.10 -0.09 -0.13 0.21 -0.19 -0.27 0.04 -0.03 -0.05 5 6 0.01 0.04 -0.05 -0.01 -0.03 0.03 0.00 0.00 0.00 6 1 0.05 -0.35 0.03 -0.03 0.21 -0.02 0.01 -0.05 0.01 7 6 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.00 0.00 0.00 8 1 0.03 0.24 0.02 0.04 0.33 0.02 0.01 0.05 0.01 9 1 -0.13 0.15 0.43 -0.17 0.19 0.55 0.00 0.00 0.02 10 1 -0.18 -0.20 0.60 0.10 0.12 -0.35 0.00 0.00 0.01 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 12 1 0.01 -0.04 -0.05 -0.02 0.07 0.11 -0.05 0.22 0.33 13 1 0.04 0.05 -0.06 -0.07 -0.07 0.10 -0.28 -0.31 0.40 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.00 0.00 0.01 0.02 0.08 -0.12 -0.05 -0.21 0.32 16 1 0.00 0.00 -0.01 0.08 -0.09 -0.11 -0.28 0.30 0.40 37 38 39 A A A Frequencies -- 3174.4007 3183.2463 3186.9647 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4425 6.4825 6.2883 IR Inten -- 12.2959 42.2017 18.2083 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.34 -0.30 0.44 -0.34 -0.30 0.44 0.04 0.04 -0.06 3 6 -0.02 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.32 -0.28 -0.41 -0.36 0.32 0.46 0.05 -0.04 -0.06 5 6 0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 6 1 0.03 -0.22 0.02 0.01 -0.09 0.00 0.01 -0.08 0.01 7 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.03 -0.21 -0.02 0.01 0.10 0.00 0.01 0.06 0.01 9 1 0.08 -0.08 -0.25 -0.07 0.08 0.23 0.02 -0.02 -0.06 10 1 -0.08 -0.08 0.26 -0.06 -0.07 0.21 0.02 0.03 -0.07 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.48 13 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.28 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.01 0.02 0.01 0.03 -0.05 0.09 0.29 -0.50 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 40 41 42 A A A Frequencies -- 3195.7662 3197.7777 3198.6422 Red. masses -- 1.0517 1.0534 1.0521 Frc consts -- 6.3284 6.3468 6.3422 IR Inten -- 1.7269 12.0017 33.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.03 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.02 -0.02 0.03 -0.03 -0.04 0.01 -0.01 -0.01 5 6 0.01 -0.04 -0.02 0.02 -0.04 -0.02 0.00 0.00 0.00 6 1 -0.06 0.55 -0.08 -0.07 0.64 -0.09 -0.01 0.08 -0.01 7 6 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.02 -0.04 0.02 8 1 0.03 0.33 0.05 -0.04 -0.40 -0.06 0.07 0.67 0.10 9 1 0.06 -0.08 -0.19 -0.05 0.08 0.18 0.10 -0.15 -0.35 10 1 -0.09 -0.12 0.29 -0.09 -0.14 0.32 -0.02 -0.03 0.07 11 6 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 12 1 0.06 -0.18 -0.31 -0.03 0.10 0.17 -0.05 0.16 0.29 13 1 -0.16 -0.16 0.23 0.08 0.08 -0.12 0.16 0.16 -0.24 14 6 -0.01 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 15 1 -0.05 -0.16 0.28 0.05 0.14 -0.25 0.04 0.14 -0.24 16 1 0.13 -0.13 -0.20 -0.14 0.14 0.21 -0.12 0.12 0.18 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 -- 412.36643 467.81011 735.44621 X 0.99964 -0.00068 -0.02693 Y 0.00067 1.00000 -0.00005 Z 0.02693 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11777 Rotational constants (GHZ): 4.37655 3.85785 2.45394 1 imaginary frequencies ignored. Zero-point vibrational energy 371804.8 (Joules/Mol) 88.86348 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.82 354.99 391.64 560.66 607.00 (Kelvin) 728.16 905.88 985.98 1049.19 1175.12 1260.39 1318.20 1328.07 1350.16 1415.80 1428.13 1505.42 1566.16 1583.39 1584.36 1684.02 1738.38 1824.18 1947.55 1972.34 2004.37 2007.81 2135.41 2216.74 2431.16 2475.56 4523.95 4530.71 4532.92 4566.44 4567.25 4579.98 4585.33 4597.99 4600.88 4602.13 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112352 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.888 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.926 10.991 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.582 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.423 0.886 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.209720D-51 -51.678361 -118.993824 Total V=0 0.287706D+14 13.458949 30.990376 Vib (Bot) 0.532161D-64 -64.273957 -147.996255 Vib (Bot) 1 0.137840D+01 0.139376 0.320924 Vib (Bot) 2 0.792243D+00 -0.101141 -0.232887 Vib (Bot) 3 0.709185D+00 -0.149240 -0.343639 Vib (Bot) 4 0.460827D+00 -0.336462 -0.774733 Vib (Bot) 5 0.415598D+00 -0.381326 -0.878036 Vib (Bot) 6 0.322986D+00 -0.490817 -1.130148 Vib (V=0) 0.730052D+01 0.863354 1.987945 Vib (V=0) 1 0.196628D+01 0.293646 0.676146 Vib (V=0) 2 0.143683D+01 0.157405 0.362439 Vib (V=0) 3 0.136772D+01 0.135998 0.313147 Vib (V=0) 4 0.117997D+01 0.071872 0.165490 Vib (V=0) 5 0.115017D+01 0.060762 0.139910 Vib (V=0) 6 0.109525D+01 0.039512 0.090980 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134834D+06 5.129798 11.811797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229890 0.000026059 -0.000008220 2 1 -0.000020646 -0.000008581 -0.000016876 3 6 0.000007386 -0.000012538 0.000121293 4 1 0.000017850 0.000008072 0.000027313 5 6 0.000108117 -0.000035811 0.000105315 6 1 0.000066903 -0.000032775 -0.000024441 7 6 0.000019755 -0.000072385 -0.000179760 8 1 0.000034643 0.000051447 -0.000029216 9 1 -0.000019091 0.000038279 -0.000035254 10 1 0.000017270 -0.000019583 0.000051355 11 6 -0.000081767 -0.000011045 0.000075552 12 1 -0.000007020 -0.000010801 -0.000000653 13 1 -0.000003287 -0.000020910 0.000003658 14 6 0.000041324 0.000091576 -0.000075631 15 1 0.000015185 -0.000003401 -0.000024471 16 1 0.000033267 0.000012400 0.000010036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229890 RMS 0.000061380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223686 RMS 0.000051349 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 --- -0.07082 0.00770 0.01252 0.01352 0.01740 Eigenvalues --- 0.01984 0.02154 0.02334 0.02495 0.02621 Eigenvalues --- 0.02684 0.02792 0.02954 0.02979 0.03293 Eigenvalues --- 0.07574 0.09229 0.09526 0.09792 0.10048 Eigenvalues --- 0.11308 0.11640 0.12151 0.12468 0.12646 Eigenvalues --- 0.13736 0.15636 0.18336 0.33635 0.34129 Eigenvalues --- 0.34509 0.34701 0.34931 0.35747 0.35862 Eigenvalues --- 0.36325 0.36459 0.37678 0.43909 0.64228 Eigenvalues --- 0.66700 0.748091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00353 0.12295 -0.13024 0.14642 0.00351 R6 R7 R8 R9 R10 1 -0.13007 0.14652 -0.01980 -0.01133 0.40221 R11 R12 R13 R14 R15 1 0.07874 0.08368 0.20162 -0.01978 -0.01133 R16 R17 R18 R19 R20 1 0.40172 0.07895 0.08367 0.20151 0.09450 R21 R22 R23 R24 R25 1 0.09464 -0.00876 -0.00905 -0.14732 -0.00877 R26 A1 A2 A3 A4 1 -0.00908 -0.04999 0.00970 0.04063 -0.04996 A5 A6 A7 A8 A9 1 0.04056 0.00972 0.06071 0.05594 -0.00466 A10 A11 A12 A13 A14 1 0.06069 0.05598 -0.00444 -0.01373 0.06537 A15 A16 A17 A18 D1 1 0.06643 0.06543 0.06653 -0.01368 0.00007 D2 D3 D4 D5 D6 1 -0.00276 0.00300 0.00017 0.10659 -0.20873 D7 D8 D9 D10 D11 1 0.10953 -0.20580 -0.10919 0.20553 -0.10617 D12 D13 D14 D15 D16 1 0.20855 0.00004 0.29850 -0.29836 0.00010 Angle between quadratic step and forces= 72.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037496 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 -0.00002 0.00000 -0.00005 -0.00005 2.08216 R2 2.64077 0.00008 0.00000 0.00004 0.00004 2.64081 R3 2.61160 -0.00022 0.00000 -0.00024 -0.00024 2.61137 R4 5.12349 -0.00001 0.00000 0.00038 0.00038 5.12387 R5 2.08209 0.00003 0.00000 0.00006 0.00006 2.08216 R6 2.61098 0.00022 0.00000 0.00039 0.00039 2.61137 R7 5.12468 0.00001 0.00000 -0.00080 -0.00080 5.12387 R8 2.07676 -0.00007 0.00000 -0.00019 -0.00019 2.07657 R9 2.08021 -0.00005 0.00000 -0.00009 -0.00009 2.08012 R10 4.00442 0.00004 0.00000 0.00034 0.00034 4.00476 R11 4.53892 0.00002 0.00000 0.00058 0.00058 4.53950 R12 4.51725 0.00003 0.00000 0.00074 0.00074 4.51800 R13 4.86807 0.00000 0.00000 0.00064 0.00064 4.86871 R14 2.07643 0.00004 0.00000 0.00014 0.00014 2.07657 R15 2.08009 0.00003 0.00000 0.00003 0.00003 2.08012 R16 4.00576 0.00001 0.00000 -0.00100 -0.00100 4.00476 R17 4.54014 -0.00002 0.00000 -0.00064 -0.00064 4.53950 R18 4.51912 -0.00004 0.00000 -0.00112 -0.00112 4.51800 R19 4.87046 0.00003 0.00000 -0.00174 -0.00174 4.86871 R20 4.47717 -0.00001 0.00000 -0.00084 -0.00084 4.47633 R21 4.47556 0.00001 0.00000 0.00077 0.00077 4.47633 R22 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 R23 2.07905 0.00001 0.00000 0.00004 0.00004 2.07909 R24 2.61342 -0.00010 0.00000 -0.00005 -0.00005 2.61337 R25 2.07805 -0.00003 0.00000 -0.00007 -0.00007 2.07799 R26 2.07920 -0.00005 0.00000 -0.00011 -0.00011 2.07909 A1 2.06620 0.00004 0.00000 0.00015 0.00015 2.06635 A2 2.08821 -0.00001 0.00000 -0.00002 -0.00002 2.08819 A3 2.11516 -0.00003 0.00000 -0.00010 -0.00010 2.11506 A4 2.06643 -0.00003 0.00000 -0.00007 -0.00007 2.06635 A5 2.11497 0.00003 0.00000 0.00009 0.00009 2.11506 A6 2.08823 0.00000 0.00000 -0.00004 -0.00004 2.08819 A7 2.09443 -0.00001 0.00000 -0.00006 -0.00006 2.09437 A8 2.11635 -0.00003 0.00000 -0.00024 -0.00024 2.11610 A9 2.00261 0.00002 0.00000 0.00004 0.00004 2.00265 A10 2.09441 0.00002 0.00000 -0.00004 -0.00004 2.09437 A11 2.11585 0.00004 0.00000 0.00025 0.00025 2.11610 A12 2.00261 -0.00003 0.00000 0.00004 0.00004 2.00265 A13 2.01196 0.00001 0.00000 0.00002 0.00002 2.01197 A14 2.09461 0.00000 0.00000 -0.00007 -0.00007 2.09454 A15 2.09439 -0.00002 0.00000 -0.00016 -0.00016 2.09422 A16 2.09464 -0.00001 0.00000 -0.00010 -0.00010 2.09454 A17 2.09421 0.00001 0.00000 0.00002 0.00002 2.09422 A18 2.01188 0.00001 0.00000 0.00009 0.00009 2.01197 D1 0.00040 -0.00001 0.00000 -0.00040 -0.00040 0.00000 D2 -2.96434 -0.00001 0.00000 -0.00021 -0.00021 -2.96455 D3 2.96476 -0.00002 0.00000 -0.00022 -0.00022 2.96455 D4 0.00003 -0.00001 0.00000 -0.00003 -0.00003 0.00000 D5 0.01128 -0.00002 0.00000 -0.00007 -0.00007 0.01121 D6 -2.71705 0.00002 0.00000 0.00066 0.00066 -2.71639 D7 -2.95089 -0.00002 0.00000 -0.00027 -0.00027 -2.95116 D8 0.60397 0.00002 0.00000 0.00046 0.00046 0.60442 D9 2.95193 -0.00007 0.00000 -0.00077 -0.00077 2.95116 D10 -0.60438 0.00003 0.00000 -0.00004 -0.00004 -0.60442 D11 -0.01063 -0.00006 0.00000 -0.00058 -0.00058 -0.01121 D12 2.71625 0.00004 0.00000 0.00014 0.00014 2.71639 D13 0.00039 -0.00002 0.00000 -0.00039 -0.00039 0.00000 D14 2.69702 0.00000 0.00000 -0.00035 -0.00035 2.69667 D15 -2.69684 0.00000 0.00000 0.00017 0.00017 -2.69667 D16 -0.00021 0.00002 0.00000 0.00020 0.00020 0.00000 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-2.075581D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1019 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3974 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.382 -DE/DX = -0.0002 ! ! R4 R(1,14) 2.7112 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,7) 1.3817 -DE/DX = 0.0002 ! ! R7 R(3,11) 2.7119 -DE/DX = 0.0 ! ! R8 R(5,6) 1.099 -DE/DX = -0.0001 ! ! R9 R(5,10) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,14) 2.119 -DE/DX = 0.0 ! ! R11 R(5,15) 2.4019 -DE/DX = 0.0 ! ! R12 R(5,16) 2.3904 -DE/DX = 0.0 ! ! R13 R(6,14) 2.5761 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0988 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(7,11) 2.1198 -DE/DX = 0.0 ! ! R17 R(7,12) 2.4025 -DE/DX = 0.0 ! ! R18 R(7,13) 2.3914 -DE/DX = 0.0 ! ! R19 R(8,11) 2.5773 -DE/DX = 0.0 ! ! R20 R(9,11) 2.3692 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3684 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(11,14) 1.383 -DE/DX = -0.0001 ! ! R25 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6455 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1898 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3975 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.179 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6465 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.002 -DE/DX = 0.0 ! ! A8 A(1,5,10) 121.2577 -DE/DX = 0.0 ! ! A9 A(6,5,10) 114.7411 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0011 -DE/DX = 0.0 ! ! A11 A(3,7,9) 121.2294 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.7408 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2767 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0125 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9995 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0143 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.9892 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2724 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0227 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -169.8439 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8685 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6461 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -155.6755 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.0736 -DE/DX = 0.0 ! ! D8 D(3,1,5,10) 34.6048 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 169.133 -DE/DX = -0.0001 ! ! D10 D(1,3,7,9) -34.6284 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -0.609 -DE/DX = -0.0001 ! ! D12 D(4,3,7,9) 155.6296 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 0.0222 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 154.5281 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -154.5176 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 16:41:41 2010.