Entering Link 1 = C:\G03W\l1.exe PID= 3088. 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 15-Feb-2011 ****************************************** %chk=butediene_ethenetues.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=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=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=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; ------------------- Title Card Required ------------------- 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 H 5 B6 1 A5 3 D4 0 C 3 B7 1 A6 5 D5 0 H 8 B8 3 A7 1 D6 0 H 8 B9 3 A8 1 D7 0 H 5 B10 1 A9 3 D8 0 C 3 B11 1 A10 5 D9 0 H 12 B12 3 A11 1 D10 0 C 12 B13 3 A12 1 D11 0 H 14 B14 12 A13 3 D12 0 H 14 B15 12 A14 3 D13 0 Variables: B1 1.075 B2 1.4785 B3 1.075 B4 1.31992 B5 1.07271 B6 1.0732 B7 1.31992 B8 1.07271 B9 1.0732 B10 1.86905 B11 2.46549 B12 1.09828 B13 1.32595 B14 1.09828 B15 1.09828 A1 114.74422 A2 114.74422 A3 126.65409 A4 121.23329 A5 122.64466 A6 126.65409 A7 121.23329 A8 122.64466 A9 86.41303 A10 56.77121 A11 108.71696 A12 58.61678 A13 122.7134 A14 122.7134 D1 0. D2 -180. D3 180. D4 0. D5 0. D6 -180. D7 0. D8 -81.66996 D9 34.13858 D10 -65.30415 D11 177.19749 D12 -86.85118 D13 93.14882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4785 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3199 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.075 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3199 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0727 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.6117 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.3401 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3242 calculate D2E/DX2 analytically ! ! R11 R(7,13) 0.4638 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0727 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0732 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.6105 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.3576 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3486 calculate D2E/DX2 analytically ! ! R17 R(10,16) 0.616 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.326 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7442 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6017 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 126.6541 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.7442 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 126.6541 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 118.6017 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.2333 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.6447 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 89.0549 calculate D2E/DX2 analytically ! ! A10 A(1,5,13) 125.0113 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 116.1221 calculate D2E/DX2 analytically ! ! A12 A(6,5,12) 127.1166 calculate D2E/DX2 analytically ! ! A13 A(6,5,13) 110.6654 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 121.2333 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 122.6447 calculate D2E/DX2 analytically ! ! A16 A(3,8,14) 91.2944 calculate D2E/DX2 analytically ! ! A17 A(3,8,16) 130.2691 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 116.1221 calculate D2E/DX2 analytically ! ! A19 A(9,8,14) 122.8167 calculate D2E/DX2 analytically ! ! A20 A(9,8,16) 102.8385 calculate D2E/DX2 analytically ! ! A21 A(5,12,11) 84.9698 calculate D2E/DX2 analytically ! ! A22 A(5,12,14) 127.2928 calculate D2E/DX2 analytically ! ! A23 A(7,12,11) 117.2612 calculate D2E/DX2 analytically ! ! A24 A(7,12,14) 116.6943 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 114.5732 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 122.7134 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 122.7134 calculate D2E/DX2 analytically ! ! A28 A(8,14,12) 117.6667 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 92.9405 calculate D2E/DX2 analytically ! ! A30 A(10,14,12) 106.0007 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 126.5212 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 122.7134 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 122.7134 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.5732 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) 134.0923 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,13) 158.2351 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,12) -45.9077 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,13) -21.7649 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,14) 49.633 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,16) 31.318 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) -130.367 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,16) -148.682 calculate D2E/DX2 analytically ! ! D21 D(1,5,12,11) -85.1787 calculate D2E/DX2 analytically ! ! D22 D(1,5,12,14) 42.7671 calculate D2E/DX2 analytically ! ! D23 D(6,5,12,11) 44.4541 calculate D2E/DX2 analytically ! ! D24 D(6,5,12,14) 172.4 calculate D2E/DX2 analytically ! ! D25 D(3,8,14,12) -46.5555 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,15) 83.0829 calculate D2E/DX2 analytically ! ! D27 D(9,8,14,12) -175.7325 calculate D2E/DX2 analytically ! ! D28 D(9,8,14,15) -46.0941 calculate D2E/DX2 analytically ! ! D29 D(5,12,14,8) 2.9385 calculate D2E/DX2 analytically ! ! D30 D(5,12,14,10) 45.9376 calculate D2E/DX2 analytically ! ! D31 D(5,12,14,15) -110.9895 calculate D2E/DX2 analytically ! ! D32 D(5,12,14,16) 69.0105 calculate D2E/DX2 analytically ! ! D33 D(7,12,14,8) -44.8706 calculate D2E/DX2 analytically ! ! D34 D(7,12,14,10) -1.8716 calculate D2E/DX2 analytically ! ! D35 D(7,12,14,15) -158.7987 calculate D2E/DX2 analytically ! ! D36 D(7,12,14,16) 21.2013 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,8) 113.9281 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,10) 156.9271 calculate D2E/DX2 analytically ! ! D39 D(11,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,8) -66.0719 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,10) -23.0729 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 1.075003 3 6 0 1.342754 0.000000 -0.618854 4 1 0 2.160052 0.000000 0.079470 5 6 0 -1.158852 0.000000 -0.631871 6 1 0 -2.086300 0.000000 -0.092841 7 1 0 -1.234517 0.000000 -1.702400 8 6 0 1.615150 0.000000 -1.910364 9 1 0 2.627433 0.000000 -2.265325 10 1 0 0.850406 0.000000 -2.663308 11 1 0 -0.926815 1.845706 -0.813161 12 6 0 -0.598734 1.157386 -1.603599 13 1 0 -1.345904 0.406973 -1.894851 14 6 0 0.602285 1.226744 -2.161171 15 1 0 1.349454 1.977157 -1.869918 16 1 0 0.930365 0.538424 -2.951608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075003 0.000000 3 C 1.478502 2.161514 0.000000 4 H 2.161514 2.378426 1.075003 0.000000 5 C 1.319923 2.063094 2.501639 3.394279 0.000000 6 H 2.088364 2.390922 3.469164 4.249846 1.072713 7 H 2.102902 3.039408 2.795782 3.833818 1.073200 8 C 2.501639 3.394279 1.319923 2.063094 3.054444 9 H 3.469164 4.249846 2.088364 2.390922 4.123605 10 H 2.795782 3.833818 2.102902 3.039408 2.857246 11 H 2.219650 2.798353 2.931779 3.705694 1.869047 12 C 2.066290 2.978747 2.465490 3.432661 1.611685 13 H 2.359565 3.285897 3.003777 4.044168 1.340051 14 C 2.557011 3.512901 2.105216 2.991991 2.635386 15 H 3.037560 3.795094 2.339735 2.892461 3.425421 16 H 3.141253 4.167623 2.429343 3.315036 3.167950 6 7 8 9 10 6 H 0.000000 7 H 1.821048 0.000000 8 C 4.123605 2.857246 0.000000 9 H 5.190275 3.902761 1.072713 0.000000 10 H 3.902761 2.295702 1.073200 1.821048 0.000000 11 H 2.295626 2.071728 3.327472 4.260057 3.160409 12 C 2.415530 1.324207 2.516929 3.490785 2.136009 13 H 1.990240 0.463758 2.988931 4.011269 2.362187 14 C 3.607128 2.255928 1.610497 2.370015 1.348557 15 H 4.344141 3.257932 1.995340 2.387201 2.188074 16 H 4.190790 2.556783 1.357579 1.908120 0.615964 11 12 13 14 15 11 H 0.000000 12 C 1.098276 0.000000 13 H 1.848145 1.098276 0.000000 14 C 2.130349 1.325950 2.130349 0.000000 15 H 2.513049 2.130349 3.119464 1.098276 0.000000 16 H 3.119464 2.130349 2.513049 1.098276 1.848145 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 0.801178 1.003188 0.129996 2 1 0 1.283171 1.827442 0.623880 3 6 0 -0.675742 1.069552 0.113583 4 1 0 -1.092712 1.934200 0.597477 5 6 0 1.553044 0.051914 -0.391514 6 1 0 2.623192 0.091632 -0.328913 7 1 0 1.140648 -0.799387 -0.898440 8 6 0 -1.498133 0.189016 -0.425422 9 1 0 -2.561532 0.324603 -0.386531 10 1 0 -1.152599 -0.696343 -0.923924 11 1 0 1.205279 -0.916202 1.168982 12 6 0 0.579890 -1.046056 0.275541 13 1 0 1.140803 -1.195241 -0.656839 14 6 0 -0.745171 -1.024465 0.319034 15 1 0 -1.306084 -0.875279 1.251413 16 1 0 -1.370560 -1.154319 -0.574408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5078431 4.2839921 2.9710439 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 139.6189615773 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, 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= 0.693D+00 DiagD=T ESCF= 34.900314 Diff= 0.306D+02 RMSDP= 0.243D+00. It= 2 PL= 0.795D-01 DiagD=T ESCF= 25.809082 Diff=-0.909D+01 RMSDP= 0.118D-01. It= 3 PL= 0.421D-01 DiagD=F ESCF= 24.850420 Diff=-0.959D+00 RMSDP= 0.105D-01. It= 4 PL= 0.151D-01 DiagD=F ESCF= 24.362853 Diff=-0.488D+00 RMSDP= 0.245D-02. It= 5 PL= 0.947D-02 DiagD=F ESCF= 24.511868 Diff= 0.149D+00 RMSDP= 0.163D-02. It= 6 PL= 0.647D-02 DiagD=F ESCF= 24.497730 Diff=-0.141D-01 RMSDP= 0.339D-02. It= 7 PL= 0.962D-03 DiagD=F ESCF= 24.459652 Diff=-0.381D-01 RMSDP= 0.497D-03. It= 8 PL= 0.774D-03 DiagD=F ESCF= 24.481037 Diff= 0.214D-01 RMSDP= 0.345D-03. It= 9 PL= 0.667D-03 DiagD=F ESCF= 24.480433 Diff=-0.604D-03 RMSDP= 0.109D-02. It= 10 PL= 0.214D-03 DiagD=F ESCF= 24.476919 Diff=-0.351D-02 RMSDP= 0.785D-04. It= 11 PL= 0.174D-03 DiagD=F ESCF= 24.479420 Diff= 0.250D-02 RMSDP= 0.444D-04. It= 12 PL= 0.128D-03 DiagD=F ESCF= 24.479410 Diff=-0.103D-04 RMSDP= 0.794D-04. It= 13 PL= 0.382D-04 DiagD=F ESCF= 24.479388 Diff=-0.217D-04 RMSDP= 0.190D-04. It= 14 PL= 0.362D-04 DiagD=F ESCF= 24.479397 Diff= 0.834D-05 RMSDP= 0.146D-04. 3-point extrapolation. It= 15 PL= 0.289D-04 DiagD=F ESCF= 24.479396 Diff=-0.107D-05 RMSDP= 0.532D-04. It= 16 PL= 0.138D-03 DiagD=F ESCF= 24.479395 Diff=-0.263D-06 RMSDP= 0.153D-04. It= 17 PL= 0.290D-04 DiagD=F ESCF= 24.479396 Diff= 0.584D-06 RMSDP= 0.127D-04. It= 18 PL= 0.235D-04 DiagD=F ESCF= 24.479395 Diff=-0.798D-06 RMSDP= 0.463D-04. It= 19 PL= 0.488D-05 DiagD=F ESCF= 24.479389 Diff=-0.609D-05 RMSDP= 0.179D-05. It= 20 PL= 0.491D-05 DiagD=F ESCF= 24.479394 Diff= 0.467D-05 RMSDP= 0.890D-06. It= 21 PL= 0.322D-05 DiagD=F ESCF= 24.479394 Diff=-0.429D-08 RMSDP= 0.107D-05. It= 22 PL= 0.106D-05 DiagD=F ESCF= 24.479394 Diff=-0.439D-08 RMSDP= 0.331D-06. It= 23 PL= 0.816D-06 DiagD=F ESCF= 24.479394 Diff= 0.109D-08 RMSDP= 0.262D-06. 3-point extrapolation. It= 24 PL= 0.629D-06 DiagD=F ESCF= 24.479394 Diff=-0.352D-09 RMSDP= 0.853D-06. It= 25 PL= 0.275D-05 DiagD=F ESCF= 24.479394 Diff=-0.100D-09 RMSDP= 0.279D-06. It= 26 PL= 0.648D-06 DiagD=F ESCF= 24.479394 Diff= 0.225D-09 RMSDP= 0.230D-06. It= 27 PL= 0.508D-06 DiagD=F ESCF= 24.479394 Diff=-0.256D-09 RMSDP= 0.683D-06. It= 28 PL= 0.783D-07 DiagD=F ESCF= 24.479394 Diff=-0.138D-08 RMSDP= 0.582D-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= 39 J= 38 Difference= 3.4485469396D-04 Max difference between analytic and numerical forces: I= 39 Difference= 9.0742845595D-05 Energy= 0.899618775302 NIter= 29. Dipole moment= -0.002743 -0.524921 -0.377065 ********************************************************************** 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 -- -1.61723 -1.31914 -1.12624 -0.90266 -0.87667 Alpha occ. eigenvalues -- -0.69129 -0.65001 -0.61839 -0.56349 -0.54852 Alpha occ. eigenvalues -- -0.49411 -0.47020 -0.45370 -0.37914 -0.34903 Alpha occ. eigenvalues -- -0.32157 -0.28157 Alpha virt. eigenvalues -- 0.04289 0.04764 0.09046 0.10851 0.11722 Alpha virt. eigenvalues -- 0.14223 0.15333 0.15841 0.16884 0.17851 Alpha virt. eigenvalues -- 0.18947 0.19270 0.19380 0.20911 0.21451 Alpha virt. eigenvalues -- 0.21789 0.22947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.195370 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.882601 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.199926 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.882756 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.308937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.755784 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281428 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.873573 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.792478 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858385 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.387486 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.746016 0.000000 0.000000 0.000000 14 C 0.000000 4.324619 0.000000 0.000000 15 H 0.000000 0.000000 0.870424 0.000000 16 H 0.000000 0.000000 0.000000 0.771119 Mulliken atomic charges: 1 1 C -0.195370 2 H 0.117399 3 C -0.199926 4 H 0.117244 5 C -0.308937 6 H 0.130904 7 H 0.244216 8 C -0.281428 9 H 0.126427 10 H 0.207522 11 H 0.141615 12 C -0.387486 13 H 0.253984 14 C -0.324619 15 H 0.129576 16 H 0.228881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077972 2 H 0.000000 3 C -0.082682 4 H 0.000000 5 C 0.066183 6 H 0.000000 7 H 0.000000 8 C 0.052521 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.008113 13 H 0.000000 14 C 0.033837 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.158902 2 H 0.094959 3 C -0.176046 4 H 0.095862 5 C -0.255673 6 H 0.127202 7 H 0.260797 8 C -0.198887 9 H 0.117817 10 H 0.217722 11 H 0.118808 12 C -0.510549 13 H 0.311878 14 C -0.420525 15 H 0.101512 16 H 0.274148 Sum of APT charges= 0.00012 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063942 2 H 0.000000 3 C -0.080184 4 H 0.000000 5 C 0.132327 6 H 0.000000 7 H 0.000000 8 C 0.136651 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.079862 13 H 0.000000 14 C -0.044865 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.198936678 -0.072078080 0.069597165 2 1 0.003910684 0.003220513 0.021403297 3 6 -0.076217778 -0.069119118 0.194528772 4 1 0.013651853 0.002677147 0.016720977 5 6 -0.036010626 -0.065554598 0.111166597 6 1 -0.021685310 0.006969595 0.014354731 7 1 0.017960789 -0.423988356 0.063198437 8 6 0.085921460 -0.054294594 0.028711731 9 1 0.026882893 0.001324701 -0.006328687 10 1 -0.039409228 -0.302657361 0.007339182 11 1 -0.004610871 0.050954669 -0.015233378 12 6 -0.070544926 0.195505689 0.020894253 13 1 -0.142252236 0.312851220 -0.273484062 14 6 0.076534396 0.169162592 -0.026325619 15 1 -0.008267863 0.036776716 -0.007967905 16 1 -0.024799916 0.208249263 -0.218575491 ------------------------------------------------------------------- Cartesian Forces: Max 0.423988356 RMS 0.127040566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.224884243 RMS 0.057485285 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.16218 -0.04735 -0.01331 -0.00036 0.00807 Eigenvalues --- 0.00899 0.01055 0.01554 0.01883 0.02500 Eigenvalues --- 0.03052 0.03479 0.03941 0.04443 0.05066 Eigenvalues --- 0.05531 0.05957 0.06137 0.07815 0.08346 Eigenvalues --- 0.10561 0.11388 0.11844 0.12409 0.17095 Eigenvalues --- 0.21146 0.21762 0.24813 0.25733 0.27727 Eigenvalues --- 0.29295 0.32903 0.34143 0.37646 0.37801 Eigenvalues --- 0.40297 0.41398 0.41942 0.42174 0.75445 Eigenvalues --- 0.79795 0.907921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00021 0.01512 -0.00589 -0.00027 -0.00144 R6 R7 R8 R9 R10 1 0.01449 -0.22132 0.00385 0.33483 0.25464 R11 R12 R13 R14 R15 1 -0.06249 0.00021 0.00240 0.00075 0.00696 R16 R17 R18 R19 R20 1 0.00930 0.00017 -0.00394 -0.22578 0.00124 R21 R22 A1 A2 A3 1 0.00093 0.00053 -0.00595 -0.00952 0.01547 A4 A5 A6 A7 A8 1 -0.00185 0.00239 -0.00054 -0.01119 0.30867 A9 A10 A11 A12 A13 1 -0.04198 -0.25363 -0.29748 -0.00343 0.26794 A14 A15 A16 A17 A18 1 0.00177 0.00225 -0.01880 -0.01528 -0.00402 A19 A20 A21 A22 A23 1 0.00617 0.00543 -0.02196 0.03050 -0.27472 A24 A25 A26 A27 A28 1 0.28784 0.27835 0.02332 -0.30166 -0.01315 A29 A30 A31 A32 A33 1 -0.00206 -0.00798 -0.00529 0.01092 -0.00981 A34 D1 D2 D3 D4 1 -0.00112 0.01803 0.02543 0.02718 0.03458 D5 D6 D7 D8 D9 1 0.03171 -0.06589 -0.01384 0.09921 0.02224 D10 D11 D12 D13 D14 1 -0.07536 -0.02331 0.08975 -0.00580 0.01180 D15 D16 D17 D18 D19 1 0.00061 0.01305 0.00186 0.01945 0.00826 D20 D21 D22 D23 D24 1 0.02070 -0.02227 0.00413 -0.08061 -0.05421 D25 D26 D27 D28 D29 1 -0.01385 -0.00843 -0.00360 0.00181 0.01345 D30 D31 D32 D33 D34 1 0.01198 0.01940 0.00821 -0.02398 -0.02546 D35 D36 D37 D38 D39 1 -0.01804 -0.02923 0.03311 0.03164 0.03906 D40 D41 D42 D43 D44 1 0.02787 -0.05959 -0.06106 -0.05365 -0.06483 RFO step: Lambda0=2.148053306D-04 Lambda=-4.03044747D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.02776786 RMS(Int)= 0.00050347 Iteration 2 RMS(Cart)= 0.00036127 RMS(Int)= 0.00031674 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00031674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 0.02140 0.00000 0.01058 0.01058 2.04204 R2 2.79396 -0.08687 0.00000 -0.06358 -0.06394 2.73002 R3 2.49429 0.17116 0.00000 0.05261 0.05240 2.54669 R4 2.03146 0.02124 0.00000 0.01049 0.01049 2.04195 R5 2.49429 0.16639 0.00000 0.05147 0.05125 2.54555 R6 2.02713 0.02596 0.00000 0.00958 0.00958 2.03672 R7 2.02805 0.05384 0.00000 0.03578 0.03531 2.06337 R8 3.04564 0.13222 0.00000 0.04794 0.04779 3.09343 R9 2.53233 0.15762 0.00000 0.07833 0.07871 2.61103 R10 2.50239 0.14184 0.00000 0.07701 0.07701 2.57940 R11 0.87638 0.22488 0.00000 0.12544 0.12653 1.00291 R12 2.02713 0.02746 0.00000 0.01087 0.01087 2.03801 R13 2.02805 0.05557 0.00000 0.02404 0.02390 2.05195 R14 3.04340 0.12545 0.00000 0.04471 0.04485 3.08825 R15 2.56545 0.12929 0.00000 0.07797 0.07812 2.64357 R16 2.54840 0.11380 0.00000 0.07670 0.07665 2.62505 R17 1.16400 0.15290 0.00000 0.09651 0.09676 1.26076 R18 2.07544 0.02235 0.00000 0.00594 0.00594 2.08138 R19 2.07544 0.00810 0.00000 0.01581 0.01578 2.09122 R20 2.50568 0.14060 0.00000 0.04744 0.04780 2.55348 R21 2.07544 0.01739 0.00000 0.00441 0.00441 2.07986 R22 2.07544 0.01654 0.00000 0.00887 0.00878 2.08422 A1 2.00266 0.00022 0.00000 0.00510 0.00521 2.00787 A2 2.06999 0.00817 0.00000 -0.00008 0.00002 2.07001 A3 2.21053 -0.00839 0.00000 -0.00502 -0.00525 2.20528 A4 2.00266 0.00185 0.00000 0.00540 0.00550 2.00817 A5 2.21053 -0.01151 0.00000 -0.00557 -0.00580 2.20473 A6 2.06999 0.00966 0.00000 0.00017 0.00028 2.07027 A7 2.11592 -0.02260 0.00000 -0.01258 -0.01282 2.10310 A8 2.14055 0.02283 0.00000 0.00867 0.00798 2.14854 A9 1.55430 0.06392 0.00000 0.03375 0.03401 1.58832 A10 2.18186 0.04414 0.00000 0.03166 0.03182 2.21368 A11 2.02671 -0.00022 0.00000 0.00391 0.00395 2.03066 A12 2.21860 -0.02608 0.00000 -0.01802 -0.01803 2.20057 A13 1.93147 -0.02675 0.00000 -0.02122 -0.02099 1.91048 A14 2.11592 -0.02180 0.00000 -0.01220 -0.01238 2.10354 A15 2.14055 0.02020 0.00000 0.01609 0.01560 2.15616 A16 1.59339 0.06206 0.00000 0.03115 0.03120 1.62459 A17 2.27362 0.03830 0.00000 0.01975 0.01989 2.29351 A18 2.02671 0.00160 0.00000 -0.00388 -0.00391 2.02280 A19 2.14356 -0.02274 0.00000 -0.01550 -0.01540 2.12816 A20 1.79487 -0.01534 0.00000 -0.00620 -0.00611 1.78876 A21 1.48300 0.04466 0.00000 0.02527 0.02532 1.50833 A22 2.22168 -0.05282 0.00000 -0.03113 -0.03109 2.19059 A23 2.04659 0.03642 0.00000 0.03239 0.03197 2.07856 A24 2.03670 -0.04198 0.00000 -0.03607 -0.03571 2.00099 A25 1.99968 -0.00179 0.00000 0.00302 0.00263 2.00231 A26 2.14175 -0.00666 0.00000 -0.00287 -0.00279 2.13896 A27 2.14175 0.00845 0.00000 -0.00015 0.00000 2.14176 A28 2.05367 -0.02730 0.00000 -0.01589 -0.01578 2.03789 A29 1.62212 0.02821 0.00000 0.01603 0.01603 1.63815 A30 1.85006 -0.02394 0.00000 -0.01549 -0.01510 1.83497 A31 2.20821 0.02371 0.00000 0.01556 0.01523 2.22345 A32 2.14175 -0.00669 0.00000 -0.00346 -0.00341 2.13834 A33 2.14175 0.00943 0.00000 -0.00657 -0.00663 2.13512 A34 1.99968 -0.00275 0.00000 0.01002 0.00985 2.00953 D1 0.00000 -0.00139 0.00000 -0.00156 -0.00157 -0.00157 D2 3.14159 0.00499 0.00000 0.00404 0.00413 -3.13746 D3 3.14159 -0.00819 0.00000 -0.00843 -0.00857 3.13302 D4 0.00000 -0.00180 0.00000 -0.00283 -0.00287 -0.00287 D5 0.00000 -0.01480 0.00000 -0.00887 -0.00879 -0.00879 D6 3.14159 0.05959 0.00000 0.03858 0.03805 -3.10354 D7 2.34035 -0.00848 0.00000 -0.01141 -0.01137 2.32898 D8 2.76172 -0.03857 0.00000 -0.02091 -0.02043 2.74130 D9 3.14159 -0.00777 0.00000 -0.00176 -0.00157 3.14002 D10 0.00000 0.06662 0.00000 0.04569 0.04527 0.04527 D11 -0.80124 -0.00145 0.00000 -0.00430 -0.00415 -0.80539 D12 -0.37987 -0.03154 0.00000 -0.01380 -0.01321 -0.39308 D13 3.14159 0.00825 0.00000 0.00305 0.00289 -3.13870 D14 0.00000 -0.04968 0.00000 -0.03875 -0.03878 -0.03878 D15 0.86626 -0.00110 0.00000 0.00431 0.00420 0.87046 D16 0.54660 0.01161 0.00000 0.00239 0.00216 0.54876 D17 0.00000 0.01486 0.00000 0.00884 0.00877 0.00877 D18 3.14159 -0.04307 0.00000 -0.03296 -0.03290 3.10869 D19 -2.27533 0.00550 0.00000 0.01010 0.01009 -2.26525 D20 -2.59499 0.01822 0.00000 0.00817 0.00804 -2.58695 D21 -1.48665 -0.02516 0.00000 -0.01088 -0.01014 -1.49679 D22 0.74643 -0.01953 0.00000 -0.00708 -0.00661 0.73981 D23 0.77587 -0.01049 0.00000 -0.00660 -0.00625 0.76962 D24 3.00895 -0.00486 0.00000 -0.00281 -0.00272 3.00623 D25 -0.81255 0.01515 0.00000 0.00646 0.00600 -0.80655 D26 1.45007 0.01362 0.00000 0.00582 0.00535 1.45542 D27 -3.06711 0.00362 0.00000 0.00459 0.00447 -3.06264 D28 -0.80449 0.00209 0.00000 0.00396 0.00382 -0.80067 D29 0.05129 -0.00286 0.00000 -0.00276 -0.00266 0.04863 D30 0.80176 -0.02317 0.00000 -0.01255 -0.01224 0.78953 D31 -1.93713 -0.01295 0.00000 -0.00843 -0.00847 -1.94560 D32 1.20446 0.00736 0.00000 0.01387 0.01380 1.21826 D33 -0.78314 0.03964 0.00000 0.01762 0.01695 -0.76619 D34 -0.03266 0.01933 0.00000 0.00783 0.00737 -0.02530 D35 -2.77156 0.02955 0.00000 0.01195 0.01113 -2.76043 D36 0.37003 0.04986 0.00000 0.03425 0.03341 0.40344 D37 1.98842 0.00948 0.00000 0.00397 0.00416 1.99258 D38 2.73890 -0.01082 0.00000 -0.00582 -0.00541 2.73348 D39 0.00000 -0.00060 0.00000 -0.00171 -0.00165 -0.00165 D40 3.14159 0.01970 0.00000 0.02059 0.02062 -3.12097 D41 -1.15317 -0.02456 0.00000 -0.01650 -0.01599 -1.16916 D42 -0.40270 -0.04486 0.00000 -0.02629 -0.02557 -0.42826 D43 3.14159 -0.03464 0.00000 -0.02218 -0.02180 3.11979 D44 0.00000 -0.01434 0.00000 0.00012 0.00047 0.00047 Item Value Threshold Converged? Maximum Force 0.224884 0.000450 NO RMS Force 0.057485 0.000300 NO Maximum Displacement 0.079928 0.001800 NO RMS Displacement 0.027855 0.001200 NO Predicted change in Energy=-1.493231D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029842 -0.020212 0.022835 2 1 0 0.023951 -0.028340 1.103392 3 6 0 1.342012 -0.018327 -0.581538 4 1 0 2.167210 -0.023720 0.116037 5 6 0 -1.149763 -0.005312 -0.628683 6 1 0 -2.077610 -0.009784 -0.080325 7 1 0 -1.230092 -0.031195 -1.717304 8 6 0 1.612691 -0.004458 -1.901036 9 1 0 2.632800 -0.007029 -2.250986 10 1 0 0.847177 -0.027989 -2.670775 11 1 0 -0.949780 1.888002 -0.836201 12 6 0 -0.620682 1.186183 -1.618680 13 1 0 -1.378746 0.437353 -1.917368 14 6 0 0.604802 1.250388 -2.184301 15 1 0 1.349173 2.009177 -1.898820 16 1 0 0.923792 0.557653 -2.981044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080603 0.000000 3 C 1.444666 2.139246 0.000000 4 H 2.139402 2.359757 1.080552 0.000000 5 C 1.347653 2.092419 2.492255 3.399597 0.000000 6 H 2.110002 2.412071 3.456169 4.249383 1.077784 7 H 2.148404 3.086900 2.811733 3.860421 1.091887 8 C 2.491373 3.398713 1.347046 2.091995 3.041387 9 H 3.456273 4.249517 2.110288 2.412436 4.115781 10 H 2.814895 3.862905 2.147059 3.083638 2.856296 11 H 2.310602 2.895261 2.991864 3.778500 1.915122 12 C 2.138491 3.049639 2.525604 3.499350 1.636974 13 H 2.440876 3.362948 3.065062 4.113530 1.381700 14 C 2.610834 3.575116 2.173008 3.058762 2.659931 15 H 3.090601 3.862766 2.417862 2.976827 3.451970 16 H 3.186906 4.223236 2.502856 3.387623 3.185932 6 7 8 9 10 6 H 0.000000 7 H 1.843488 0.000000 8 C 4.115014 2.848840 0.000000 9 H 5.186496 3.899658 1.078468 0.000000 10 H 3.907064 2.285643 1.085847 1.834423 0.000000 11 H 2.333439 2.130312 3.358800 4.292742 3.204019 12 C 2.433005 1.364960 2.546627 3.522600 2.176173 13 H 2.015706 0.530717 3.023932 4.049849 2.395600 14 C 3.634568 2.286346 1.634233 2.387115 1.389119 15 H 4.373325 3.293732 2.030806 2.415948 2.235612 16 H 4.212431 2.565735 1.398917 1.942307 0.667168 11 12 13 14 15 11 H 0.000000 12 C 1.101421 0.000000 13 H 1.859386 1.106626 0.000000 14 C 2.154217 1.351244 2.160265 0.000000 15 H 2.535553 2.153167 3.148416 1.100613 0.000000 16 H 3.143319 2.153251 2.539205 1.102922 1.859861 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 0.789316 1.035133 0.136716 2 1 0 1.282266 1.858779 0.633014 3 6 0 -0.653580 1.105137 0.122230 4 1 0 -1.074657 1.972194 0.610592 5 6 0 1.546905 0.054951 -0.393821 6 1 0 2.621879 0.099081 -0.329788 7 1 0 1.128387 -0.792426 -0.940641 8 6 0 -1.490651 0.203915 -0.426992 9 1 0 -2.558164 0.351589 -0.385748 10 1 0 -1.154352 -0.679207 -0.961841 11 1 0 1.209470 -0.983500 1.179535 12 6 0 0.587289 -1.089177 0.276843 13 1 0 1.154510 -1.242662 -0.660881 14 6 0 -0.762975 -1.056402 0.316517 15 1 0 -1.324285 -0.923558 1.253870 16 1 0 -1.382889 -1.181629 -0.587066 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1413884 4.2951209 2.9076629 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 137.6865175558 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= 0.688D+00 DiagD=T ESCF= 27.051137 Diff= 0.227D+02 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 20.954045 Diff=-0.610D+01 RMSDP= 0.713D-02. It= 3 PL= 0.152D-01 DiagD=F ESCF= 20.494214 Diff=-0.460D+00 RMSDP= 0.457D-02. It= 4 PL= 0.532D-02 DiagD=F ESCF= 20.376747 Diff=-0.117D+00 RMSDP= 0.961D-03. It= 5 PL= 0.303D-02 DiagD=F ESCF= 20.407537 Diff= 0.308D-01 RMSDP= 0.570D-03. 3-point extrapolation. It= 6 PL= 0.187D-02 DiagD=F ESCF= 20.405545 Diff=-0.199D-02 RMSDP= 0.842D-03. It= 7 PL= 0.853D-02 DiagD=F ESCF= 20.400678 Diff=-0.487D-02 RMSDP= 0.995D-03. It= 8 PL= 0.329D-02 DiagD=F ESCF= 20.408292 Diff= 0.761D-02 RMSDP= 0.630D-03. It= 9 PL= 0.211D-02 DiagD=F ESCF= 20.405868 Diff=-0.242D-02 RMSDP= 0.979D-03. It= 10 PL= 0.269D-03 DiagD=F ESCF= 20.402173 Diff=-0.370D-02 RMSDP= 0.526D-04. It= 11 PL= 0.131D-03 DiagD=F ESCF= 20.404321 Diff= 0.215D-02 RMSDP= 0.291D-04. It= 12 PL= 0.907D-04 DiagD=F ESCF= 20.404316 Diff=-0.465D-05 RMSDP= 0.573D-04. It= 13 PL= 0.219D-04 DiagD=F ESCF= 20.404306 Diff=-0.108D-04 RMSDP= 0.359D-05. It= 14 PL= 0.157D-04 DiagD=F ESCF= 20.404313 Diff= 0.708D-05 RMSDP= 0.229D-05. It= 15 PL= 0.937D-05 DiagD=F ESCF= 20.404313 Diff=-0.277D-07 RMSDP= 0.390D-05. It= 16 PL= 0.173D-05 DiagD=F ESCF= 20.404313 Diff=-0.523D-07 RMSDP= 0.641D-06. It= 17 PL= 0.133D-05 DiagD=F ESCF= 20.404313 Diff= 0.255D-07 RMSDP= 0.472D-06. 3-point extrapolation. It= 18 PL= 0.965D-06 DiagD=F ESCF= 20.404313 Diff=-0.115D-08 RMSDP= 0.122D-05. It= 19 PL= 0.374D-05 DiagD=F ESCF= 20.404313 Diff=-0.513D-09 RMSDP= 0.534D-06. It= 20 PL= 0.106D-05 DiagD=F ESCF= 20.404313 Diff= 0.106D-08 RMSDP= 0.417D-06. It= 21 PL= 0.807D-06 DiagD=F ESCF= 20.404313 Diff=-0.895D-09 RMSDP= 0.119D-05. It= 22 PL= 0.110D-06 DiagD=F ESCF= 20.404313 Diff=-0.424D-08 RMSDP= 0.588D-07. Energy= 0.749859369262 NIter= 23. Dipole moment= -0.006107 -0.500829 -0.337778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.151412683 -0.061815294 0.049386979 2 1 0.001186582 0.002810564 0.017081926 3 6 -0.062069969 -0.059421397 0.145877344 4 1 0.012137792 0.002331019 0.011864407 5 6 -0.004480006 -0.044230724 0.089340867 6 1 -0.016408066 0.007236258 0.010587647 7 1 0.023092428 -0.354471183 0.045288207 8 6 0.057723473 -0.032064227 0.040438542 9 1 0.020489019 0.001993804 -0.004362883 10 1 -0.026359560 -0.264365620 0.009102998 11 1 -0.002101079 0.042826249 -0.017022989 12 6 -0.058561553 0.158276210 0.029404375 13 1 -0.126393647 0.257748221 -0.219772828 14 6 0.069776550 0.132186307 -0.010930573 15 1 -0.010567388 0.031160447 -0.008101055 16 1 -0.028877258 0.179799365 -0.188182966 ------------------------------------------------------------------- Cartesian Forces: Max 0.354471183 RMS 0.104934808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188180897 RMS 0.046160244 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.16196 -0.04548 -0.01296 -0.00036 0.00809 Eigenvalues --- 0.00899 0.01051 0.01554 0.01884 0.02500 Eigenvalues --- 0.03054 0.03491 0.03941 0.04442 0.05082 Eigenvalues --- 0.05531 0.05970 0.06140 0.07837 0.08332 Eigenvalues --- 0.10566 0.11382 0.11845 0.12407 0.17092 Eigenvalues --- 0.21124 0.21455 0.24727 0.25802 0.27321 Eigenvalues --- 0.29355 0.32179 0.34000 0.37648 0.37826 Eigenvalues --- 0.40297 0.41449 0.41959 0.42191 0.75437 Eigenvalues --- 0.79789 0.898771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00042 0.01053 -0.00332 0.00035 0.00046 R6 R7 R8 R9 R10 1 0.01486 -0.22093 0.01248 0.34480 0.26401 R11 R12 R13 R14 R15 1 -0.08692 0.00075 0.00374 -0.00101 0.01371 R16 R17 R18 R19 R20 1 0.01781 0.00872 -0.00396 -0.23021 0.00454 R21 R22 A1 A2 A3 1 0.00089 0.00175 -0.00520 -0.01046 0.01571 A4 A5 A6 A7 A8 1 -0.00070 0.00176 -0.00111 -0.01120 0.30922 A9 A10 A11 A12 A13 1 -0.04275 -0.25148 -0.29490 -0.00573 0.26274 A14 A15 A16 A17 A18 1 0.00097 0.00429 -0.01812 -0.01520 -0.00479 A19 A20 A21 A22 A23 1 0.00425 0.00620 -0.01768 0.02496 -0.26717 A24 A25 A26 A27 A28 1 0.27953 0.27698 0.02378 -0.30246 -0.01173 A29 A30 A31 A32 A33 1 -0.00230 -0.00862 -0.00437 0.01093 -0.01347 A34 D1 D2 D3 D4 1 0.00264 0.01956 0.02862 0.02783 0.03689 D5 D6 D7 D8 D9 1 0.03020 -0.04436 -0.01960 0.08913 0.02165 D10 D11 D12 D13 D14 1 -0.05291 -0.02815 0.08058 -0.00653 0.00726 D15 D16 D17 D18 D19 1 0.00225 0.01216 0.00282 0.01660 0.01159 D20 D21 D22 D23 D24 1 0.02150 -0.02215 0.00606 -0.08254 -0.05434 D25 D26 D27 D28 D29 1 -0.01512 -0.00925 -0.00348 0.00239 0.01224 D30 D31 D32 D33 D34 1 0.01086 0.01727 0.01131 -0.01444 -0.01583 D35 D36 D37 D38 D39 1 -0.00941 -0.01538 0.03288 0.03149 0.03791 D40 D41 D42 D43 D44 1 0.03194 -0.07203 -0.07342 -0.06700 -0.07297 RFO step: Lambda0=1.614851955D-03 Lambda=-3.15120715D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02619160 RMS(Int)= 0.00064222 Iteration 2 RMS(Cart)= 0.00043686 RMS(Int)= 0.00043255 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00043255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04204 0.01705 0.00000 0.00983 0.00983 2.05187 R2 2.73002 -0.07433 0.00000 -0.05890 -0.05914 2.67089 R3 2.54669 0.12340 0.00000 0.04324 0.04309 2.58979 R4 2.04195 0.01692 0.00000 0.00971 0.00971 2.05166 R5 2.54555 0.12001 0.00000 0.04229 0.04216 2.58771 R6 2.03672 0.01948 0.00000 0.00754 0.00754 2.04425 R7 2.06337 0.04202 0.00000 0.04017 0.03983 2.10320 R8 3.09343 0.09924 0.00000 0.03609 0.03556 3.12899 R9 2.61103 0.13049 0.00000 0.06433 0.06444 2.67547 R10 2.57940 0.11840 0.00000 0.06684 0.06683 2.64623 R11 1.00291 0.18818 0.00000 0.12894 0.13101 1.13392 R12 2.03801 0.02079 0.00000 0.00941 0.00941 2.04742 R13 2.05195 0.04242 0.00000 0.01953 0.01947 2.07143 R14 3.08825 0.09441 0.00000 0.03424 0.03437 3.12262 R15 2.64357 0.10922 0.00000 0.08026 0.08039 2.72396 R16 2.62505 0.09912 0.00000 0.08111 0.08088 2.70593 R17 1.26076 0.13140 0.00000 0.09993 0.10026 1.36102 R18 2.08138 0.01582 0.00000 0.00404 0.00404 2.08542 R19 2.09122 0.00846 0.00000 0.02567 0.02576 2.11698 R20 2.55348 0.10494 0.00000 0.04220 0.04244 2.59592 R21 2.07986 0.01223 0.00000 0.00275 0.00275 2.08261 R22 2.08422 0.01329 0.00000 0.00750 0.00745 2.09167 A1 2.00787 0.00248 0.00000 0.00819 0.00829 2.01616 A2 2.07001 0.00507 0.00000 -0.00097 -0.00086 2.06915 A3 2.20528 -0.00759 0.00000 -0.00727 -0.00753 2.19775 A4 2.00817 0.00371 0.00000 0.00830 0.00840 2.01657 A5 2.20473 -0.00996 0.00000 -0.00725 -0.00747 2.19727 A6 2.07027 0.00622 0.00000 -0.00109 -0.00099 2.06928 A7 2.10310 -0.01921 0.00000 -0.01229 -0.01253 2.09057 A8 2.14854 0.01765 0.00000 -0.00319 -0.00370 2.14484 A9 1.58832 0.05168 0.00000 0.03454 0.03495 1.62327 A10 2.21368 0.03716 0.00000 0.04105 0.04116 2.25484 A11 2.03066 -0.00076 0.00000 0.01357 0.01337 2.04403 A12 2.20057 -0.02255 0.00000 -0.01915 -0.01919 2.18138 A13 1.91048 -0.02168 0.00000 -0.03014 -0.02973 1.88076 A14 2.10354 -0.01830 0.00000 -0.01235 -0.01251 2.09103 A15 2.15616 0.01676 0.00000 0.01694 0.01643 2.17258 A16 1.62459 0.04918 0.00000 0.03000 0.03014 1.65473 A17 2.29351 0.03111 0.00000 0.01860 0.01870 2.31221 A18 2.02280 -0.00014 0.00000 -0.00611 -0.00625 2.01654 A19 2.12816 -0.01913 0.00000 -0.01639 -0.01633 2.11183 A20 1.78876 -0.01158 0.00000 -0.00408 -0.00397 1.78479 A21 1.50833 0.03670 0.00000 0.02652 0.02654 1.53486 A22 2.19059 -0.04326 0.00000 -0.03090 -0.03077 2.15981 A23 2.07856 0.03130 0.00000 0.04354 0.04286 2.12143 A24 2.00099 -0.03621 0.00000 -0.04695 -0.04623 1.95476 A25 2.00231 0.00093 0.00000 -0.00253 -0.00265 1.99966 A26 2.13896 -0.00480 0.00000 -0.00363 -0.00358 2.13538 A27 2.14176 0.00342 0.00000 0.00586 0.00580 2.14756 A28 2.03789 -0.02190 0.00000 -0.01349 -0.01354 2.02436 A29 1.63815 0.02300 0.00000 0.01621 0.01636 1.65451 A30 1.83497 -0.01975 0.00000 -0.01373 -0.01321 1.82175 A31 2.22345 0.01969 0.00000 0.01539 0.01503 2.23848 A32 2.13834 -0.00516 0.00000 -0.00378 -0.00380 2.13454 A33 2.13512 0.00349 0.00000 -0.01231 -0.01246 2.12267 A34 2.00953 0.00131 0.00000 0.01556 0.01537 2.02490 D1 -0.00157 -0.00128 0.00000 -0.00270 -0.00279 -0.00436 D2 -3.13746 0.00516 0.00000 0.00457 0.00455 -3.13292 D3 3.13302 -0.00834 0.00000 -0.01239 -0.01260 3.12042 D4 -0.00287 -0.00190 0.00000 -0.00512 -0.00527 -0.00813 D5 -0.00879 -0.01188 0.00000 -0.00974 -0.00963 -0.01842 D6 -3.10354 0.04971 0.00000 0.04033 0.03915 -3.06439 D7 2.32898 -0.00948 0.00000 -0.01312 -0.01296 2.31602 D8 2.74130 -0.02990 0.00000 -0.02150 -0.02069 2.72061 D9 3.14002 -0.00459 0.00000 0.00023 0.00042 3.14044 D10 0.04527 0.05700 0.00000 0.05030 0.04920 0.09447 D11 -0.80539 -0.00219 0.00000 -0.00315 -0.00291 -0.80830 D12 -0.39308 -0.02260 0.00000 -0.01153 -0.01064 -0.40372 D13 -3.13870 0.00550 0.00000 0.00112 0.00103 -3.13767 D14 -0.03878 -0.04508 0.00000 -0.04465 -0.04473 -0.08352 D15 0.87046 0.00043 0.00000 0.00481 0.00475 0.87521 D16 0.54876 0.00758 0.00000 -0.00218 -0.00236 0.54640 D17 0.00877 0.01215 0.00000 0.00860 0.00854 0.01731 D18 3.10869 -0.03843 0.00000 -0.03717 -0.03723 3.07147 D19 -2.26525 0.00708 0.00000 0.01228 0.01225 -2.25299 D20 -2.58695 0.01424 0.00000 0.00530 0.00515 -2.58180 D21 -1.49679 -0.01726 0.00000 -0.00697 -0.00634 -1.50313 D22 0.73981 -0.01291 0.00000 -0.00386 -0.00353 0.73628 D23 0.76962 -0.00836 0.00000 -0.00283 -0.00249 0.76713 D24 3.00623 -0.00401 0.00000 0.00028 0.00032 3.00655 D25 -0.80655 0.01000 0.00000 0.00435 0.00403 -0.80252 D26 1.45542 0.00894 0.00000 0.00442 0.00404 1.45946 D27 -3.06264 0.00336 0.00000 0.00458 0.00454 -3.05810 D28 -0.80067 0.00230 0.00000 0.00465 0.00455 -0.79612 D29 0.04863 -0.00246 0.00000 -0.00356 -0.00343 0.04520 D30 0.78953 -0.01811 0.00000 -0.01241 -0.01211 0.77742 D31 -1.94560 -0.01127 0.00000 -0.01144 -0.01146 -1.95706 D32 1.21826 0.00979 0.00000 0.01825 0.01815 1.23641 D33 -0.76619 0.02933 0.00000 0.01537 0.01453 -0.75167 D34 -0.02530 0.01368 0.00000 0.00652 0.00585 -0.01944 D35 -2.76043 0.02053 0.00000 0.00748 0.00650 -2.75393 D36 0.40344 0.04159 0.00000 0.03717 0.03610 0.43954 D37 1.99258 0.00824 0.00000 0.00437 0.00460 1.99718 D38 2.73348 -0.00741 0.00000 -0.00449 -0.00408 2.72940 D39 -0.00165 -0.00056 0.00000 -0.00352 -0.00343 -0.00508 D40 -3.12097 0.02050 0.00000 0.02617 0.02617 -3.09479 D41 -1.16916 -0.02083 0.00000 -0.01475 -0.01398 -1.18314 D42 -0.42826 -0.03648 0.00000 -0.02360 -0.02266 -0.45092 D43 3.11979 -0.02963 0.00000 -0.02264 -0.02201 3.09778 D44 0.00047 -0.00857 0.00000 0.00705 0.00759 0.00806 Item Value Threshold Converged? Maximum Force 0.188181 0.000450 NO RMS Force 0.046160 0.000300 NO Maximum Displacement 0.076199 0.001800 NO RMS Displacement 0.026360 0.001200 NO Predicted change in Energy=-1.168403D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056994 -0.039801 0.043381 2 1 0 0.041535 -0.055379 1.128962 3 6 0 1.341028 -0.035502 -0.547264 4 1 0 2.175670 -0.043961 0.147018 5 6 0 -1.137115 -0.007562 -0.628346 6 1 0 -2.065916 -0.015528 -0.073824 7 1 0 -1.208165 -0.062111 -1.737701 8 6 0 1.606867 -0.007413 -1.890275 9 1 0 2.633589 -0.010476 -2.236234 10 1 0 0.843533 -0.060054 -2.675194 11 1 0 -0.968328 1.928324 -0.856503 12 6 0 -0.640139 1.213324 -1.630394 13 1 0 -1.417188 0.465310 -1.933122 14 6 0 0.607378 1.270847 -2.202625 15 1 0 1.348377 2.037490 -1.923816 16 1 0 0.908660 0.574882 -3.008860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085803 0.000000 3 C 1.413373 2.121040 0.000000 4 H 2.121213 2.349229 1.085692 0.000000 5 C 1.370457 2.116514 2.479626 3.402508 0.000000 6 H 2.126281 2.426856 3.439739 4.247426 1.081771 7 H 2.184806 3.127227 2.813580 3.873349 1.112966 8 C 2.478342 3.401228 1.369356 2.115522 3.020249 9 H 3.440399 4.247976 2.126960 2.427077 4.099210 10 H 2.830142 3.887779 2.185449 3.120854 2.848738 11 H 2.394701 2.982780 3.047190 3.844696 1.956579 12 C 2.204051 3.112609 2.580263 3.559317 1.655793 13 H 2.516926 3.431523 3.127167 4.182699 1.415800 14 C 2.658056 3.630224 2.232713 3.115940 2.675059 15 H 3.138896 3.925225 2.488423 3.050444 3.469604 16 H 3.227901 4.274424 2.572735 3.456566 3.192379 6 7 8 9 10 6 H 0.000000 7 H 1.872537 0.000000 8 C 4.097425 2.819694 0.000000 9 H 5.173141 3.874310 1.083446 0.000000 10 H 3.903075 2.255739 1.096151 1.843759 0.000000 11 H 2.365554 2.189946 3.383399 4.316991 3.247171 12 C 2.442505 1.400323 2.570364 3.547115 2.216840 13 H 2.027078 0.600045 3.061080 4.089871 2.436706 14 C 3.651446 2.299811 1.652419 2.397592 1.431917 15 H 4.392579 3.313438 2.061449 2.437938 2.284540 16 H 4.220322 2.550010 1.441455 1.978630 0.720221 11 12 13 14 15 11 H 0.000000 12 C 1.103558 0.000000 13 H 1.871094 1.120257 0.000000 14 C 2.174206 1.373702 2.195539 0.000000 15 H 2.553075 2.172450 3.181224 1.102068 0.000000 16 H 3.160305 2.169460 2.564915 1.106866 1.873471 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 0.778176 1.064787 0.141084 2 1 0 1.284680 1.886556 0.638191 3 6 0 -0.633299 1.137124 0.129746 4 1 0 -1.061542 2.004389 0.622885 5 6 0 1.535916 0.056546 -0.395043 6 1 0 2.614783 0.102866 -0.330780 7 1 0 1.098223 -0.782167 -0.981285 8 6 0 -1.479952 0.215994 -0.426881 9 1 0 -2.551070 0.372603 -0.381745 10 1 0 -1.154089 -0.659369 -1.000555 11 1 0 1.211873 -1.043833 1.190000 12 6 0 0.594692 -1.127281 0.278977 13 1 0 1.176628 -1.286033 -0.665017 14 6 0 -0.777846 -1.083239 0.314421 15 1 0 -1.339195 -0.966764 1.255630 16 1 0 -1.386417 -1.211829 -0.601144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8405693 4.3211107 2.8587558 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 136.1324897120 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= 0.690D+00 DiagD=T ESCF= 23.719562 Diff= 0.194D+02 RMSDP= 0.243D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 17.731829 Diff=-0.599D+01 RMSDP= 0.698D-02. It= 3 PL= 0.148D-01 DiagD=F ESCF= 17.285837 Diff=-0.446D+00 RMSDP= 0.431D-02. It= 4 PL= 0.492D-02 DiagD=F ESCF= 17.179740 Diff=-0.106D+00 RMSDP= 0.841D-03. It= 5 PL= 0.273D-02 DiagD=F ESCF= 17.208225 Diff= 0.285D-01 RMSDP= 0.482D-03. 3-point extrapolation. It= 6 PL= 0.164D-02 DiagD=F ESCF= 17.206791 Diff=-0.143D-02 RMSDP= 0.660D-03. It= 7 PL= 0.837D-02 DiagD=F ESCF= 17.201488 Diff=-0.530D-02 RMSDP= 0.979D-03. It= 8 PL= 0.334D-02 DiagD=F ESCF= 17.209453 Diff= 0.797D-02 RMSDP= 0.598D-03. It= 9 PL= 0.208D-02 DiagD=F ESCF= 17.207263 Diff=-0.219D-02 RMSDP= 0.861D-03. It= 10 PL= 0.267D-03 DiagD=F ESCF= 17.204368 Diff=-0.290D-02 RMSDP= 0.464D-04. It= 11 PL= 0.141D-03 DiagD=F ESCF= 17.205996 Diff= 0.163D-02 RMSDP= 0.264D-04. It= 12 PL= 0.973D-04 DiagD=F ESCF= 17.205992 Diff=-0.389D-05 RMSDP= 0.511D-04. It= 13 PL= 0.165D-04 DiagD=F ESCF= 17.205984 Diff=-0.870D-05 RMSDP= 0.313D-05. It= 14 PL= 0.114D-04 DiagD=F ESCF= 17.205989 Diff= 0.572D-05 RMSDP= 0.193D-05. It= 15 PL= 0.649D-05 DiagD=F ESCF= 17.205989 Diff=-0.204D-07 RMSDP= 0.312D-05. It= 16 PL= 0.182D-05 DiagD=F ESCF= 17.205989 Diff=-0.344D-07 RMSDP= 0.442D-06. It= 17 PL= 0.105D-05 DiagD=F ESCF= 17.205989 Diff= 0.172D-07 RMSDP= 0.310D-06. 3-point extrapolation. It= 18 PL= 0.709D-06 DiagD=F ESCF= 17.205989 Diff=-0.497D-09 RMSDP= 0.739D-06. It= 19 PL= 0.272D-05 DiagD=F ESCF= 17.205989 Diff=-0.268D-09 RMSDP= 0.362D-06. It= 20 PL= 0.832D-06 DiagD=F ESCF= 17.205989 Diff= 0.516D-09 RMSDP= 0.273D-06. It= 21 PL= 0.588D-06 DiagD=F ESCF= 17.205989 Diff=-0.377D-09 RMSDP= 0.685D-06. It= 22 PL= 0.928D-07 DiagD=F ESCF= 17.205989 Diff=-0.145D-08 RMSDP= 0.342D-07. Energy= 0.632320846138 NIter= 23. Dipole moment= -0.003960 -0.469977 -0.310648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.108324997 -0.052057984 0.037926331 2 1 -0.000860479 0.002409208 0.013361608 3 6 -0.043821774 -0.050993913 0.106325540 4 1 0.010658785 0.001937448 0.007883661 5 6 0.016815706 -0.028423103 0.067897836 6 1 -0.012552050 0.006926503 0.007050118 7 1 0.029638297 -0.293182420 0.032423197 8 6 0.036627936 -0.014128986 0.044479996 9 1 0.015365573 0.002465328 -0.002949047 10 1 -0.014726999 -0.230016403 0.010799102 11 1 -0.000100854 0.036463300 -0.018143892 12 6 -0.050850786 0.125387582 0.036772552 13 1 -0.113367860 0.211016025 -0.174375892 14 6 0.063788776 0.100249146 0.000605421 15 1 -0.012150023 0.026773813 -0.008439584 16 1 -0.032789245 0.155174457 -0.161616945 ------------------------------------------------------------------- Cartesian Forces: Max 0.293182420 RMS 0.086405235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156064442 RMS 0.036968269 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.16298 -0.04160 -0.01254 -0.00037 0.00820 Eigenvalues --- 0.00900 0.01051 0.01553 0.01887 0.02502 Eigenvalues --- 0.03048 0.03518 0.03938 0.04438 0.05103 Eigenvalues --- 0.05522 0.05999 0.06155 0.07862 0.08295 Eigenvalues --- 0.10572 0.11358 0.11833 0.12401 0.17082 Eigenvalues --- 0.20062 0.21116 0.24281 0.25913 0.26273 Eigenvalues --- 0.29462 0.30960 0.34368 0.37649 0.37875 Eigenvalues --- 0.40295 0.41519 0.41994 0.42237 0.75407 Eigenvalues --- 0.79768 0.887631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00225 0.00173 0.00370 0.00212 0.00728 R6 R7 R8 R9 R10 1 0.01590 -0.21973 0.02259 0.37070 0.29228 R11 R12 R13 R14 R15 1 -0.10206 0.00251 0.00689 -0.00382 0.03912 R16 R17 R18 R19 R20 1 0.04615 0.04118 -0.00403 -0.23344 0.01489 R21 R22 A1 A2 A3 1 0.00063 0.00393 -0.00076 -0.01129 0.01210 A4 A5 A6 A7 A8 1 0.00396 -0.00210 -0.00201 -0.01304 0.30284 A9 A10 A11 A12 A13 1 -0.03558 -0.24060 -0.28610 -0.01443 0.24974 A14 A15 A16 A17 A18 1 -0.00249 0.01046 -0.01216 -0.01254 -0.00812 A19 A20 A21 A22 A23 1 -0.00182 0.00801 -0.00555 0.01119 -0.24567 A24 A25 A26 A27 A28 1 0.25611 0.27417 0.02317 -0.30136 -0.00959 A29 A30 A31 A32 A33 1 0.00051 -0.01025 -0.00037 0.00992 -0.02469 A34 D1 D2 D3 D4 1 0.01422 0.02052 0.03473 0.02378 0.03798 D5 D6 D7 D8 D9 1 0.02582 -0.00528 -0.03113 0.07151 0.02238 D10 D11 D12 D13 D14 1 -0.00872 -0.03457 0.06807 -0.00909 -0.01164 D15 D16 D17 D18 D19 1 0.00471 0.00698 0.00547 0.00292 0.01927 D20 D21 D22 D23 D24 1 0.02154 -0.02076 0.01008 -0.08244 -0.05159 D25 D26 D27 D28 D29 1 -0.01770 -0.01011 -0.00307 0.00452 0.01021 D30 D31 D32 D33 D34 1 0.00769 0.01010 0.02304 -0.00023 -0.00274 D35 D36 D37 D38 D39 1 -0.00033 0.01261 0.03490 0.03238 0.03479 D40 D41 D42 D43 D44 1 0.04773 -0.09215 -0.09466 -0.09226 -0.07932 RFO step: Lambda0=1.297742263D-02 Lambda=-2.47445645D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.02641238 RMS(Int)= 0.00166100 Iteration 2 RMS(Cart)= 0.00094901 RMS(Int)= 0.00117925 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00117924 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00117924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05187 0.01334 0.00000 0.00776 0.00776 2.05963 R2 2.67089 -0.05627 0.00000 -0.03875 -0.03869 2.63220 R3 2.58979 0.08789 0.00000 0.03262 0.03265 2.62244 R4 2.05166 0.01322 0.00000 0.00768 0.00768 2.05934 R5 2.58771 0.08552 0.00000 0.03164 0.03168 2.61939 R6 2.04425 0.01434 0.00000 0.00432 0.00432 2.04857 R7 2.10320 0.03002 0.00000 0.05272 0.05266 2.15586 R8 3.12899 0.07259 0.00000 0.02408 0.02255 3.15155 R9 2.67547 0.10755 0.00000 0.02098 0.02017 2.69565 R10 2.64623 0.09913 0.00000 0.03491 0.03401 2.68023 R11 1.13392 0.15606 0.00000 0.13522 0.14200 1.27592 R12 2.04742 0.01550 0.00000 0.00741 0.00741 2.05483 R13 2.07143 0.03179 0.00000 0.01414 0.01400 2.08543 R14 3.12262 0.06964 0.00000 0.02575 0.02587 3.14849 R15 2.72396 0.09149 0.00000 0.07370 0.07389 2.79785 R16 2.70593 0.08547 0.00000 0.07513 0.07475 2.78068 R17 1.36102 0.11263 0.00000 0.09542 0.09574 1.45676 R18 2.08542 0.01093 0.00000 0.00284 0.00284 2.08826 R19 2.11698 0.00611 0.00000 0.04390 0.04432 2.16130 R20 2.59592 0.07794 0.00000 0.03331 0.03325 2.62917 R21 2.08261 0.00832 0.00000 0.00129 0.00129 2.08390 R22 2.09167 0.01061 0.00000 0.00587 0.00576 2.09744 A1 2.01616 0.00437 0.00000 0.00992 0.00998 2.02615 A2 2.06915 0.00296 0.00000 0.00037 0.00042 2.06957 A3 2.19775 -0.00744 0.00000 -0.01045 -0.01063 2.18713 A4 2.01657 0.00532 0.00000 0.00956 0.00963 2.02619 A5 2.19727 -0.00922 0.00000 -0.00880 -0.00896 2.18830 A6 2.06928 0.00383 0.00000 -0.00084 -0.00076 2.06852 A7 2.09057 -0.01608 0.00000 -0.00982 -0.01016 2.08041 A8 2.14484 0.01451 0.00000 -0.03256 -0.03109 2.11375 A9 1.62327 0.04164 0.00000 0.03571 0.03615 1.65942 A10 2.25484 0.02963 0.00000 0.06085 0.06048 2.31532 A11 2.04403 -0.00239 0.00000 0.03834 0.03647 2.08050 A12 2.18138 -0.01946 0.00000 -0.01726 -0.01707 2.16432 A13 1.88076 -0.01619 0.00000 -0.05139 -0.05005 1.83070 A14 2.09103 -0.01518 0.00000 -0.01105 -0.01113 2.07990 A15 2.17258 0.01335 0.00000 0.01382 0.01337 2.18596 A16 1.65473 0.03859 0.00000 0.02783 0.02810 1.68283 A17 2.31221 0.02474 0.00000 0.01697 0.01708 2.32930 A18 2.01654 -0.00122 0.00000 -0.00593 -0.00623 2.01032 A19 2.11183 -0.01596 0.00000 -0.01552 -0.01547 2.09636 A20 1.78479 -0.00839 0.00000 -0.00295 -0.00291 1.78188 A21 1.53486 0.03013 0.00000 0.02649 0.02622 1.56108 A22 2.15981 -0.03462 0.00000 -0.02829 -0.02744 2.13237 A23 2.12143 0.02533 0.00000 0.06460 0.06263 2.18406 A24 1.95476 -0.02924 0.00000 -0.06753 -0.06514 1.88961 A25 1.99966 0.00428 0.00000 -0.02503 -0.02341 1.97625 A26 2.13538 -0.00356 0.00000 -0.00645 -0.00652 2.12886 A27 2.14756 -0.00150 0.00000 0.03128 0.02977 2.17733 A28 2.02436 -0.01671 0.00000 -0.00866 -0.00915 2.01521 A29 1.65451 0.01868 0.00000 0.01538 0.01585 1.67035 A30 1.82175 -0.01559 0.00000 -0.00988 -0.00949 1.81226 A31 2.23848 0.01609 0.00000 0.01417 0.01400 2.25248 A32 2.13454 -0.00414 0.00000 -0.00497 -0.00508 2.12945 A33 2.12267 -0.00092 0.00000 -0.01313 -0.01323 2.10944 A34 2.02490 0.00414 0.00000 0.01668 0.01642 2.04132 D1 -0.00436 -0.00128 0.00000 -0.00523 -0.00550 -0.00986 D2 -3.13292 0.00522 0.00000 0.00181 0.00149 -3.13143 D3 3.12042 -0.00859 0.00000 -0.01696 -0.01738 3.10304 D4 -0.00813 -0.00210 0.00000 -0.00992 -0.01039 -0.01853 D5 -0.01842 -0.00937 0.00000 -0.01163 -0.01134 -0.02977 D6 -3.06439 0.04114 0.00000 0.03775 0.03409 -3.03030 D7 2.31602 -0.00974 0.00000 -0.01023 -0.00952 2.30650 D8 2.72061 -0.02292 0.00000 -0.02553 -0.02344 2.69716 D9 3.14044 -0.00186 0.00000 0.00034 0.00072 3.14117 D10 0.09447 0.04865 0.00000 0.04972 0.04616 0.14063 D11 -0.80830 -0.00223 0.00000 0.00174 0.00254 -0.80576 D12 -0.40372 -0.01541 0.00000 -0.01356 -0.01138 -0.41509 D13 -3.13767 0.00310 0.00000 -0.00016 -0.00012 -3.13780 D14 -0.08352 -0.04102 0.00000 -0.04596 -0.04608 -0.12960 D15 0.87521 0.00114 0.00000 0.00368 0.00360 0.87881 D16 0.54640 0.00422 0.00000 -0.00595 -0.00613 0.54028 D17 0.01731 0.00976 0.00000 0.00700 0.00695 0.02426 D18 3.07147 -0.03436 0.00000 -0.03880 -0.03901 3.03246 D19 -2.25299 0.00780 0.00000 0.01084 0.01067 -2.24232 D20 -2.58180 0.01089 0.00000 0.00121 0.00095 -2.58085 D21 -1.50313 -0.01107 0.00000 -0.00110 -0.00086 -1.50400 D22 0.73628 -0.00758 0.00000 -0.00129 -0.00131 0.73497 D23 0.76713 -0.00623 0.00000 0.00818 0.00824 0.77537 D24 3.00655 -0.00274 0.00000 0.00799 0.00779 3.01434 D25 -0.80252 0.00590 0.00000 0.00359 0.00369 -0.79883 D26 1.45946 0.00539 0.00000 0.00388 0.00384 1.46330 D27 -3.05810 0.00279 0.00000 0.00388 0.00403 -3.05406 D28 -0.79612 0.00227 0.00000 0.00417 0.00418 -0.79194 D29 0.04520 -0.00216 0.00000 -0.00490 -0.00485 0.04035 D30 0.77742 -0.01426 0.00000 -0.01284 -0.01269 0.76474 D31 -1.95706 -0.01033 0.00000 -0.01503 -0.01509 -1.97215 D32 1.23641 0.01158 0.00000 0.01864 0.01833 1.25474 D33 -0.75167 0.02176 0.00000 0.01319 0.01151 -0.74016 D34 -0.01944 0.00967 0.00000 0.00524 0.00367 -0.01577 D35 -2.75393 0.01360 0.00000 0.00306 0.00127 -2.75266 D36 0.43954 0.03551 0.00000 0.03672 0.03469 0.47423 D37 1.99718 0.00765 0.00000 0.00255 0.00292 2.00010 D38 2.72940 -0.00445 0.00000 -0.00540 -0.00492 2.72449 D39 -0.00508 -0.00052 0.00000 -0.00759 -0.00732 -0.01240 D40 -3.09479 0.02139 0.00000 0.02608 0.02610 -3.06869 D41 -1.18314 -0.01809 0.00000 -0.00450 -0.00256 -1.18570 D42 -0.45092 -0.03018 0.00000 -0.01244 -0.01039 -0.46132 D43 3.09778 -0.02625 0.00000 -0.01463 -0.01280 3.08498 D44 0.00806 -0.00434 0.00000 0.01904 0.02062 0.02869 Item Value Threshold Converged? Maximum Force 0.156064 0.000450 NO RMS Force 0.036968 0.000300 NO Maximum Displacement 0.106348 0.001800 NO RMS Displacement 0.026854 0.001200 NO Predicted change in Energy=-8.367446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076450 -0.058622 0.062480 2 1 0 0.049020 -0.083638 1.151755 3 6 0 1.342429 -0.050731 -0.518382 4 1 0 2.186222 -0.060664 0.171173 5 6 0 -1.124542 -0.004905 -0.630733 6 1 0 -2.056102 -0.017355 -0.076459 7 1 0 -1.152590 -0.085587 -1.768361 8 6 0 1.600641 -0.008956 -1.879600 9 1 0 2.632143 -0.010310 -2.223649 10 1 0 0.840252 -0.093258 -2.674930 11 1 0 -0.979518 1.966286 -0.875746 12 6 0 -0.656621 1.237037 -1.640656 13 1 0 -1.473465 0.487983 -1.923073 14 6 0 0.608393 1.286040 -2.217754 15 1 0 1.344419 2.061531 -1.947687 16 1 0 0.889646 0.587539 -3.033172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089908 0.000000 3 C 1.392899 2.112664 0.000000 4 H 2.112571 2.351531 1.089757 0.000000 5 C 1.387736 2.135582 2.469954 3.406952 0.000000 6 H 2.137472 2.438123 3.427306 4.249766 1.084057 7 H 2.205276 3.157680 2.790839 3.861356 1.140830 8 C 2.469270 3.406203 1.386121 2.133365 2.997717 9 H 3.429327 4.251029 2.138441 2.436504 4.080452 10 H 2.842183 3.907641 2.214653 3.148491 2.836717 11 H 2.468924 3.061183 3.096370 3.902111 1.991647 12 C 2.262034 3.168544 2.629458 3.612272 1.667727 13 H 2.577486 3.478402 3.192590 4.252080 1.426474 14 C 2.700101 3.680015 2.283337 3.163878 2.681089 15 H 3.184896 3.985768 2.550405 3.114789 3.478548 16 H 3.265252 4.320966 2.633737 3.516973 3.190558 6 7 8 9 10 6 H 0.000000 7 H 1.919250 0.000000 8 C 4.077150 2.756542 0.000000 9 H 5.156560 3.812762 1.087368 0.000000 10 H 3.891874 2.189371 1.103562 1.849705 0.000000 11 H 2.394311 2.244303 3.400959 4.332190 3.284867 12 C 2.445150 1.418318 2.589368 3.565351 2.253894 13 H 2.001203 0.675188 3.114316 4.146644 2.501283 14 C 3.658349 2.276922 1.666109 2.403356 1.471473 15 H 4.403045 3.298079 2.087391 2.454977 2.329417 16 H 4.217284 2.494709 1.480557 2.012224 0.770884 11 12 13 14 15 11 H 0.000000 12 C 1.105058 0.000000 13 H 1.877833 1.143711 0.000000 14 C 2.187506 1.391296 2.248970 0.000000 15 H 2.561017 2.185914 3.227558 1.102750 0.000000 16 H 3.170048 2.179883 2.612762 1.109916 1.886200 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 0.770888 1.092413 0.142779 2 1 0 1.291167 1.913032 0.636532 3 6 0 -0.620147 1.164225 0.137015 4 1 0 -1.057490 2.029250 0.635045 5 6 0 1.522921 0.057235 -0.394496 6 1 0 2.604382 0.103193 -0.335267 7 1 0 1.033864 -0.767137 -1.013145 8 6 0 -1.470012 0.223913 -0.424121 9 1 0 -2.544405 0.383606 -0.373664 10 1 0 -1.151566 -0.637772 -1.035627 11 1 0 1.211362 -1.094786 1.200006 12 6 0 0.602710 -1.159188 0.279925 13 1 0 1.228463 -1.312026 -0.665140 14 6 0 -0.787239 -1.106348 0.310825 15 1 0 -1.347624 -1.009276 1.255602 16 1 0 -1.382885 -1.241582 -0.615906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6045091 4.3503689 2.8186308 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 134.9128511150 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= 0.693D+00 DiagD=T ESCF= 21.325406 Diff= 0.170D+02 RMSDP= 0.243D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 15.446307 Diff=-0.588D+01 RMSDP= 0.681D-02. It= 3 PL= 0.148D-01 DiagD=F ESCF= 15.016321 Diff=-0.430D+00 RMSDP= 0.404D-02. It= 4 PL= 0.469D-02 DiagD=F ESCF= 14.921239 Diff=-0.951D-01 RMSDP= 0.748D-03. It= 5 PL= 0.260D-02 DiagD=F ESCF= 14.947048 Diff= 0.258D-01 RMSDP= 0.421D-03. 3-point extrapolation. It= 6 PL= 0.156D-02 DiagD=F ESCF= 14.945958 Diff=-0.109D-02 RMSDP= 0.555D-03. It= 7 PL= 0.860D-02 DiagD=F ESCF= 14.940880 Diff=-0.508D-02 RMSDP= 0.936D-03. It= 8 PL= 0.345D-02 DiagD=F ESCF= 14.948351 Diff= 0.747D-02 RMSDP= 0.558D-03. It= 9 PL= 0.213D-02 DiagD=F ESCF= 14.946438 Diff=-0.191D-02 RMSDP= 0.778D-03. It= 10 PL= 0.279D-03 DiagD=F ESCF= 14.944063 Diff=-0.237D-02 RMSDP= 0.399D-04. It= 11 PL= 0.154D-03 DiagD=F ESCF= 14.945387 Diff= 0.132D-02 RMSDP= 0.226D-04. It= 12 PL= 0.105D-03 DiagD=F ESCF= 14.945384 Diff=-0.298D-05 RMSDP= 0.410D-04. It= 13 PL= 0.156D-04 DiagD=F ESCF= 14.945378 Diff=-0.594D-05 RMSDP= 0.229D-05. It= 14 PL= 0.110D-04 DiagD=F ESCF= 14.945382 Diff= 0.387D-05 RMSDP= 0.128D-05. It= 15 PL= 0.640D-05 DiagD=F ESCF= 14.945382 Diff=-0.962D-08 RMSDP= 0.194D-05. It= 16 PL= 0.173D-05 DiagD=F ESCF= 14.945382 Diff=-0.140D-07 RMSDP= 0.184D-06. It= 17 PL= 0.977D-06 DiagD=F ESCF= 14.945382 Diff= 0.794D-08 RMSDP= 0.108D-06. It= 18 PL= 0.637D-06 DiagD=F ESCF= 14.945382 Diff=-0.764D-10 RMSDP= 0.207D-06. It= 19 PL= 0.135D-06 DiagD=F ESCF= 14.945382 Diff=-0.149D-09 RMSDP= 0.203D-07. Energy= 0.549243430707 NIter= 20. Dipole moment= 0.009522 -0.440983 -0.301914 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.076397960 -0.042759745 0.030665361 2 1 -0.001962114 0.002027211 0.010254693 3 6 -0.029735494 -0.044106942 0.077927171 4 1 0.009049910 0.001434761 0.004995618 5 6 0.033745311 -0.020190587 0.048562527 6 1 -0.010333381 0.005799024 0.003690417 7 1 0.036401178 -0.238130422 0.020527597 8 6 0.021765187 -0.000775392 0.044876205 9 1 0.011592634 0.002779420 -0.002019628 10 1 -0.005874770 -0.201720755 0.012453239 11 1 0.001747616 0.031721198 -0.018416242 12 6 -0.049226125 0.100139125 0.042728455 13 1 -0.103257864 0.169968771 -0.134360896 14 6 0.057986663 0.075037848 0.007447938 15 1 -0.013065800 0.023408816 -0.008760305 16 1 -0.035230913 0.135367668 -0.140572150 ------------------------------------------------------------------- Cartesian Forces: Max 0.238130422 RMS 0.071611810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.125236946 RMS 0.030016448 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.12903 -0.03484 -0.01292 -0.00037 0.00845 Eigenvalues --- 0.00900 0.01074 0.01552 0.01893 0.02510 Eigenvalues --- 0.03006 0.03561 0.03932 0.04432 0.05091 Eigenvalues --- 0.05511 0.06029 0.06218 0.07846 0.08284 Eigenvalues --- 0.10577 0.11281 0.11815 0.12386 0.17055 Eigenvalues --- 0.18000 0.21017 0.23864 0.25683 0.26249 Eigenvalues --- 0.29500 0.30748 0.34093 0.37645 0.37805 Eigenvalues --- 0.40291 0.41465 0.41997 0.42215 0.75328 Eigenvalues --- 0.79717 0.882911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00604 -0.04025 0.02771 0.00568 0.03230 R6 R7 R8 R9 R10 1 0.01682 -0.19754 -0.01454 0.40231 0.33613 R11 R12 R13 R14 R15 1 -0.09156 0.00643 0.00707 -0.05310 0.11389 R16 R17 R18 R19 R20 1 0.11836 0.12071 -0.00469 -0.20849 0.05010 R21 R22 A1 A2 A3 1 -0.00061 0.00417 0.01893 -0.01374 -0.00569 A4 A5 A6 A7 A8 1 0.02290 -0.01742 -0.00605 -0.02082 0.26348 A9 A10 A11 A12 A13 1 -0.00084 -0.18005 -0.24741 -0.04233 0.19887 A14 A15 A16 A17 A18 1 -0.01425 0.03600 0.00987 -0.00329 -0.02832 A19 A20 A21 A22 A23 1 -0.02173 0.01996 0.03189 -0.02413 -0.16206 A24 A25 A26 A27 A28 1 0.17372 0.26845 0.01802 -0.29269 -0.00303 A29 A30 A31 A32 A33 1 0.01646 -0.00949 0.01518 0.00478 -0.07710 A34 D1 D2 D3 D4 1 0.06577 0.01651 0.05081 -0.00466 0.02964 D5 D6 D7 D8 D9 1 0.01032 0.06985 -0.06013 0.05269 0.03148 D10 D11 D12 D13 D14 1 0.09102 -0.03896 0.07385 -0.02023 -0.08474 D15 D16 D17 D18 D19 1 0.00863 -0.03185 0.01453 -0.04998 0.04338 D20 D21 D22 D23 D24 1 0.00290 -0.01658 0.02006 -0.07581 -0.03917 D25 D26 D27 D28 D29 1 -0.02330 -0.00750 0.00052 0.01632 0.00523 D30 D31 D32 D33 D34 1 0.00621 -0.01959 0.07122 0.01430 0.01528 D35 D36 D37 D38 D39 1 -0.01052 0.08029 0.04759 0.04857 0.02278 D40 D41 D42 D43 D44 1 0.11358 -0.13113 -0.13015 -0.15594 -0.06514 RFO step: Lambda0=6.754020521D-02 Lambda=-1.79517212D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.02818754 RMS(Int)= 0.00346063 Iteration 2 RMS(Cart)= 0.00198323 RMS(Int)= 0.00236720 Iteration 3 RMS(Cart)= 0.00001709 RMS(Int)= 0.00236714 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00236714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.01025 0.00000 0.00440 0.00440 2.06403 R2 2.63220 -0.04226 0.00000 -0.01070 -0.01024 2.62196 R3 2.62244 0.06293 0.00000 0.01338 0.01375 2.63619 R4 2.05934 0.01016 0.00000 0.00450 0.00450 2.06384 R5 2.61939 0.06118 0.00000 0.01183 0.01200 2.63139 R6 2.04857 0.01070 0.00000 0.00037 0.00037 2.04894 R7 2.15586 0.01694 0.00000 0.06799 0.06746 2.22331 R8 3.15155 0.05264 0.00000 0.03231 0.02987 3.18141 R9 2.69565 0.09107 0.00000 -0.05996 -0.06082 2.63482 R10 2.68023 0.08655 0.00000 -0.02249 -0.02645 2.65378 R11 1.27592 0.12524 0.00000 0.13096 0.14403 1.41995 R12 2.05483 0.01163 0.00000 0.00416 0.00416 2.05898 R13 2.08543 0.02399 0.00000 0.00972 0.00925 2.09468 R14 3.14849 0.05108 0.00000 0.03978 0.03998 3.18847 R15 2.79785 0.07719 0.00000 0.03666 0.03702 2.83487 R16 2.78068 0.07396 0.00000 0.04133 0.04117 2.82185 R17 1.45676 0.09775 0.00000 0.06162 0.06178 1.51854 R18 2.08826 0.00768 0.00000 0.00253 0.00253 2.09079 R19 2.16130 -0.00075 0.00000 0.05863 0.05951 2.22081 R20 2.62917 0.05846 0.00000 0.01080 0.01033 2.63950 R21 2.08390 0.00560 0.00000 0.00048 0.00048 2.08438 R22 2.09744 0.00858 0.00000 0.00462 0.00435 2.10179 A1 2.02615 0.00533 0.00000 0.00337 0.00327 2.02941 A2 2.06957 0.00178 0.00000 0.00359 0.00347 2.07304 A3 2.18713 -0.00729 0.00000 -0.00705 -0.00685 2.18028 A4 2.02619 0.00610 0.00000 0.00251 0.00250 2.02870 A5 2.18830 -0.00859 0.00000 -0.00365 -0.00365 2.18465 A6 2.06852 0.00239 0.00000 0.00119 0.00119 2.06971 A7 2.08041 -0.01350 0.00000 -0.00341 -0.00370 2.07671 A8 2.11375 0.01515 0.00000 -0.06443 -0.05833 2.05542 A9 1.65942 0.03445 0.00000 0.02774 0.02727 1.68669 A10 2.31532 0.02149 0.00000 0.07267 0.06972 2.38504 A11 2.08050 -0.00667 0.00000 0.06448 0.05906 2.13957 A12 2.16432 -0.01729 0.00000 -0.00475 -0.00401 2.16030 A13 1.83070 -0.00987 0.00000 -0.07036 -0.06668 1.76402 A14 2.07990 -0.01260 0.00000 -0.00497 -0.00485 2.07505 A15 2.18596 0.01040 0.00000 -0.00040 -0.00043 2.18553 A16 1.68283 0.03079 0.00000 0.01892 0.01914 1.70196 A17 2.32930 0.01984 0.00000 0.01308 0.01326 2.34255 A18 2.01032 -0.00191 0.00000 0.00297 0.00264 2.01296 A19 2.09636 -0.01359 0.00000 -0.00785 -0.00774 2.08862 A20 1.78188 -0.00609 0.00000 -0.00788 -0.00800 1.77388 A21 1.56108 0.02569 0.00000 0.01481 0.01378 1.57486 A22 2.13237 -0.02863 0.00000 -0.01818 -0.01557 2.11680 A23 2.18406 0.01829 0.00000 0.06990 0.06516 2.24922 A24 1.88961 -0.02124 0.00000 -0.07469 -0.06913 1.82048 A25 1.97625 0.00910 0.00000 -0.06484 -0.05921 1.91704 A26 2.12886 -0.00287 0.00000 -0.00964 -0.00979 2.11908 A27 2.17733 -0.00702 0.00000 0.07581 0.06973 2.24706 A28 2.01521 -0.01248 0.00000 -0.00516 -0.00640 2.00881 A29 1.67035 0.01546 0.00000 0.00766 0.00850 1.67886 A30 1.81226 -0.01205 0.00000 -0.00527 -0.00562 1.80664 A31 2.25248 0.01337 0.00000 0.00671 0.00701 2.25950 A32 2.12945 -0.00367 0.00000 -0.00567 -0.00571 2.12374 A33 2.10944 -0.00377 0.00000 0.00928 0.00951 2.11895 A34 2.04132 0.00586 0.00000 -0.00396 -0.00413 2.03720 D1 -0.00986 -0.00137 0.00000 -0.00780 -0.00804 -0.01791 D2 -3.13143 0.00496 0.00000 -0.01073 -0.01102 3.14073 D3 3.10304 -0.00875 0.00000 -0.01165 -0.01217 3.09087 D4 -0.01853 -0.00243 0.00000 -0.01458 -0.01514 -0.03367 D5 -0.02977 -0.00758 0.00000 -0.01067 -0.00999 -0.03975 D6 -3.03030 0.03438 0.00000 0.01170 0.00695 -3.02334 D7 2.30650 -0.00972 0.00000 0.00467 0.00606 2.31256 D8 2.69716 -0.01769 0.00000 -0.03279 -0.03063 2.66653 D9 3.14117 -0.00007 0.00000 -0.00672 -0.00576 3.13541 D10 0.14063 0.04188 0.00000 0.01565 0.01118 0.15182 D11 -0.80576 -0.00221 0.00000 0.00862 0.01029 -0.79547 D12 -0.41509 -0.01019 0.00000 -0.02885 -0.02640 -0.44150 D13 -3.13780 0.00148 0.00000 0.00446 0.00456 -3.13324 D14 -0.12960 -0.03765 0.00000 -0.01816 -0.01822 -0.14782 D15 0.87881 0.00157 0.00000 0.00216 0.00186 0.88067 D16 0.54028 0.00176 0.00000 0.00701 0.00671 0.54699 D17 0.02426 0.00790 0.00000 0.00145 0.00151 0.02577 D18 3.03246 -0.03122 0.00000 -0.02116 -0.02127 3.01119 D19 -2.24232 0.00800 0.00000 -0.00084 -0.00119 -2.24351 D20 -2.58085 0.00818 0.00000 0.00400 0.00366 -2.57719 D21 -1.50400 -0.00680 0.00000 0.00610 0.00545 -1.49855 D22 0.73497 -0.00394 0.00000 -0.00325 -0.00366 0.73131 D23 0.77537 -0.00440 0.00000 0.02481 0.02412 0.79950 D24 3.01434 -0.00153 0.00000 0.01546 0.01501 3.02935 D25 -0.79883 0.00338 0.00000 0.00719 0.00788 -0.79095 D26 1.46330 0.00318 0.00000 0.00291 0.00347 1.46677 D27 -3.05406 0.00242 0.00000 0.00267 0.00298 -3.05108 D28 -0.79194 0.00223 0.00000 -0.00161 -0.00142 -0.79336 D29 0.04035 -0.00205 0.00000 -0.00587 -0.00615 0.03420 D30 0.76474 -0.01152 0.00000 -0.01462 -0.01493 0.74981 D31 -1.97215 -0.00982 0.00000 -0.00750 -0.00784 -1.97999 D32 1.25474 0.01260 0.00000 -0.00231 -0.00311 1.25163 D33 -0.74016 0.01681 0.00000 0.00858 0.00597 -0.73419 D34 -0.01577 0.00733 0.00000 -0.00017 -0.00281 -0.01859 D35 -2.75266 0.00904 0.00000 0.00695 0.00428 -2.74838 D36 0.47423 0.03146 0.00000 0.01213 0.00901 0.48324 D37 2.00010 0.00723 0.00000 -0.00956 -0.00890 1.99121 D38 2.72449 -0.00224 0.00000 -0.01831 -0.01768 2.70681 D39 -0.01240 -0.00054 0.00000 -0.01119 -0.01059 -0.02299 D40 -3.06869 0.02188 0.00000 -0.00600 -0.00586 -3.07455 D41 -1.18570 -0.01614 0.00000 0.02839 0.03197 -1.15373 D42 -0.46132 -0.02562 0.00000 0.01964 0.02319 -0.43812 D43 3.08498 -0.02391 0.00000 0.02677 0.03028 3.11527 D44 0.02869 -0.00149 0.00000 0.03195 0.03501 0.06370 Item Value Threshold Converged? Maximum Force 0.125237 0.000450 NO RMS Force 0.030016 0.000300 NO Maximum Displacement 0.152688 0.001800 NO RMS Displacement 0.029086 0.001200 NO Predicted change in Energy=-3.435598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081883 -0.072604 0.073688 2 1 0 0.049243 -0.112154 1.164720 3 6 0 1.343762 -0.059964 -0.503033 4 1 0 2.190143 -0.073187 0.187061 5 6 0 -1.119384 -0.001354 -0.631958 6 1 0 -2.053763 -0.024725 -0.082420 7 1 0 -1.071791 -0.082296 -1.804731 8 6 0 1.600064 -0.012786 -1.870898 9 1 0 2.634516 -0.015061 -2.213042 10 1 0 0.836561 -0.113006 -2.668204 11 1 0 -0.979965 1.994631 -0.896810 12 6 0 -0.668198 1.254759 -1.658062 13 1 0 -1.544635 0.498866 -1.861992 14 6 0 0.602055 1.297382 -2.237362 15 1 0 1.332703 2.080710 -1.974361 16 1 0 0.893585 0.593181 -3.047389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092237 0.000000 3 C 1.387482 2.111848 0.000000 4 H 2.111307 2.353888 1.092139 0.000000 5 C 1.395011 2.146164 2.467214 3.410121 0.000000 6 H 2.141879 2.446556 3.423643 4.252730 1.084252 7 H 2.204431 3.174153 2.744050 3.821980 1.176526 8 C 2.467766 3.410263 1.392469 2.141737 2.988394 9 H 3.427591 4.254684 2.142940 2.441585 4.073300 10 H 2.844142 3.912950 2.224417 3.160112 2.825683 11 H 2.518501 3.122134 3.126680 3.937034 2.018301 12 C 2.307265 3.217339 2.666565 3.652127 1.683531 13 H 2.592102 3.474878 3.240662 4.298189 1.394288 14 C 2.736493 3.723783 2.323879 3.205980 2.688381 15 H 3.224254 4.038533 2.597578 3.169577 3.485652 16 H 3.292910 4.353421 2.665146 3.547785 3.199973 6 7 8 9 10 6 H 0.000000 7 H 1.983417 0.000000 8 C 4.068077 2.673578 0.000000 9 H 5.149719 3.729336 1.089568 0.000000 10 H 3.879181 2.094835 1.108458 1.857258 0.000000 11 H 2.427771 2.268563 3.411030 4.340023 3.298445 12 C 2.457543 1.404319 2.607102 3.581670 2.270565 13 H 1.923599 0.751405 3.186063 4.225240 2.587365 14 C 3.666758 2.211886 1.687264 2.419503 1.493256 15 H 4.413666 3.238666 2.113034 2.478697 2.353714 16 H 4.226076 2.421399 1.500147 2.024088 0.803576 11 12 13 14 15 11 H 0.000000 12 C 1.106398 0.000000 13 H 1.867549 1.175203 0.000000 14 C 2.187699 1.396764 2.320950 0.000000 15 H 2.552834 2.187658 3.285412 1.103004 0.000000 16 H 3.177931 2.192506 2.712744 1.112220 1.885989 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 0.772840 1.109004 0.145075 2 1 0 1.300766 1.931833 0.632135 3 6 0 -0.612738 1.181648 0.146718 4 1 0 -1.050261 2.046437 0.650186 5 6 0 1.516786 0.058496 -0.392542 6 1 0 2.599117 0.103620 -0.346414 7 1 0 0.942601 -0.755795 -1.018205 8 6 0 -1.466063 0.238394 -0.419919 9 1 0 -2.541900 0.402215 -0.366123 10 1 0 -1.147068 -0.613144 -1.053800 11 1 0 1.200635 -1.135971 1.203340 12 6 0 0.602744 -1.188374 0.273881 13 1 0 1.316188 -1.296342 -0.653719 14 6 0 -0.792530 -1.130088 0.301517 15 1 0 -1.350374 -1.051403 1.249798 16 1 0 -1.395942 -1.245934 -0.625579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4441523 4.3644844 2.7813695 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 134.0893630274 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= 0.695D+00 DiagD=T ESCF= 20.310741 Diff= 0.160D+02 RMSDP= 0.243D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 14.562100 Diff=-0.575D+01 RMSDP= 0.660D-02. It= 3 PL= 0.147D-01 DiagD=F ESCF= 14.151917 Diff=-0.410D+00 RMSDP= 0.378D-02. It= 4 PL= 0.465D-02 DiagD=F ESCF= 14.067291 Diff=-0.846D-01 RMSDP= 0.721D-03. It= 5 PL= 0.279D-02 DiagD=F ESCF= 14.089812 Diff= 0.225D-01 RMSDP= 0.422D-03. It= 6 PL= 0.168D-02 DiagD=F ESCF= 14.088754 Diff=-0.106D-02 RMSDP= 0.608D-03. It= 7 PL= 0.195D-03 DiagD=F ESCF= 14.087354 Diff=-0.140D-02 RMSDP= 0.525D-04. It= 8 PL= 0.126D-03 DiagD=F ESCF= 14.088108 Diff= 0.753D-03 RMSDP= 0.350D-04. 3-point extrapolation. It= 9 PL= 0.897D-04 DiagD=F ESCF= 14.088101 Diff=-0.657D-05 RMSDP= 0.709D-04. It= 10 PL= 0.348D-03 DiagD=F ESCF= 14.088096 Diff=-0.512D-05 RMSDP= 0.447D-04. It= 11 PL= 0.114D-03 DiagD=F ESCF= 14.088105 Diff= 0.928D-05 RMSDP= 0.315D-04. It= 12 PL= 0.825D-04 DiagD=F ESCF= 14.088100 Diff=-0.525D-05 RMSDP= 0.679D-04. It= 13 PL= 0.118D-04 DiagD=F ESCF= 14.088085 Diff=-0.147D-04 RMSDP= 0.324D-05. It= 14 PL= 0.827D-05 DiagD=F ESCF= 14.088095 Diff= 0.958D-05 RMSDP= 0.229D-05. It= 15 PL= 0.527D-05 DiagD=F ESCF= 14.088095 Diff=-0.275D-07 RMSDP= 0.437D-05. It= 16 PL= 0.106D-05 DiagD=F ESCF= 14.088095 Diff=-0.629D-07 RMSDP= 0.410D-06. It= 17 PL= 0.579D-06 DiagD=F ESCF= 14.088095 Diff= 0.358D-07 RMSDP= 0.289D-06. 3-point extrapolation. It= 18 PL= 0.405D-06 DiagD=F ESCF= 14.088095 Diff=-0.424D-09 RMSDP= 0.622D-06. It= 19 PL= 0.156D-05 DiagD=F ESCF= 14.088095 Diff=-0.291D-09 RMSDP= 0.356D-06. It= 20 PL= 0.498D-06 DiagD=F ESCF= 14.088095 Diff= 0.546D-09 RMSDP= 0.258D-06. It= 21 PL= 0.374D-06 DiagD=F ESCF= 14.088095 Diff=-0.345D-09 RMSDP= 0.646D-06. It= 22 PL= 0.770D-07 DiagD=F ESCF= 14.088095 Diff=-0.128D-08 RMSDP= 0.183D-07. Energy= 0.517738087182 NIter= 23. Dipole moment= 0.039266 -0.417780 -0.320201 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061255464 -0.035021241 0.025292624 2 1 -0.002386480 0.002010693 0.008373236 3 6 -0.025165902 -0.039273122 0.063801207 4 1 0.007876626 0.001168451 0.003447115 5 6 0.048740540 -0.023242632 0.036863642 6 1 -0.009988346 0.004320408 0.001375221 7 1 0.033880461 -0.194499034 0.010780292 8 6 0.014427368 0.004435824 0.044681104 9 1 0.009223975 0.003048762 -0.001703574 10 1 -0.002420550 -0.184963358 0.014469479 11 1 0.003591464 0.028650357 -0.017555530 12 6 -0.053362986 0.090946716 0.046554092 13 1 -0.092439663 0.135557813 -0.107586386 14 6 0.053910139 0.062446938 0.009073210 15 1 -0.013163082 0.020852081 -0.008386159 16 1 -0.033979026 0.123561345 -0.129479572 ------------------------------------------------------------------- Cartesian Forces: Max 0.194499034 RMS 0.062238570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093569318 RMS 0.026157780 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04553 -0.02419 -0.00157 -0.00004 0.00890 Eigenvalues --- 0.00900 0.01277 0.01574 0.01956 0.02469 Eigenvalues --- 0.03007 0.03645 0.03927 0.04425 0.05034 Eigenvalues --- 0.05516 0.06016 0.06457 0.07753 0.08332 Eigenvalues --- 0.10451 0.11073 0.11841 0.12359 0.15809 Eigenvalues --- 0.16990 0.20913 0.23635 0.25427 0.26286 Eigenvalues --- 0.29413 0.30991 0.33374 0.37635 0.37691 Eigenvalues --- 0.40285 0.41376 0.41955 0.42165 0.75207 Eigenvalues --- 0.79618 0.879501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00108 0.11713 -0.09389 -0.00126 -0.09564 R6 R7 R8 R9 R10 1 -0.00626 0.06046 0.28938 -0.17758 -0.10056 R11 R12 R13 R14 R15 1 -0.01671 -0.00544 -0.01022 0.29163 -0.11576 R16 R17 R18 R19 R20 1 -0.06935 -0.11414 -0.00509 0.03431 -0.11888 R21 R22 A1 A2 A3 1 -0.00321 -0.01267 -0.05662 0.00916 0.04945 A4 A5 A6 A7 A8 1 -0.05550 0.04606 0.01041 0.03128 -0.09724 A9 A10 A11 A12 A13 1 -0.07658 -0.06070 0.08783 0.05738 -0.01058 A14 A15 A16 A17 A18 1 0.03303 -0.05199 -0.05524 -0.05340 0.04172 A19 A20 A21 A22 A23 1 0.03184 -0.02615 -0.09644 0.04237 -0.09866 A24 A25 A26 A27 A28 1 0.04021 -0.19228 0.01334 0.17952 -0.02074 A29 A30 A31 A32 A33 1 -0.06532 0.01570 -0.09140 0.01802 0.14413 A34 D1 D2 D3 D4 1 -0.14227 0.00184 -0.06652 0.07403 0.00567 D5 D6 D7 D8 D9 1 0.02985 -0.12751 0.06089 -0.11334 -0.04289 D10 D11 D12 D13 D14 1 -0.20025 -0.01186 -0.18609 0.03613 0.22319 D15 D16 D17 D18 D19 1 0.01943 0.16695 -0.03313 0.15393 -0.04982 D20 D21 D22 D23 D24 1 0.09770 0.02136 -0.01606 0.03231 -0.00510 D25 D26 D27 D28 D29 1 0.01092 -0.02332 -0.00619 -0.04042 0.00360 D30 D31 D32 D33 D34 1 -0.04290 0.10106 -0.16266 0.03029 -0.01621 D35 D36 D37 D38 D39 1 0.12775 -0.13597 -0.08867 -0.13517 0.00878 D40 D41 D42 D43 D44 1 -0.25493 0.15426 0.10776 0.25171 -0.01200 RFO step: Lambda0=9.376373501D-02 Lambda=-1.92446663D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.02120508 RMS(Int)= 0.00072252 Iteration 2 RMS(Cart)= 0.00037321 RMS(Int)= 0.00049211 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00049211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00836 0.00000 0.00498 0.00498 2.06901 R2 2.62196 -0.03768 0.00000 0.02220 0.02228 2.64424 R3 2.63619 0.04898 0.00000 -0.01802 -0.01802 2.61817 R4 2.06384 0.00827 0.00000 0.00484 0.00484 2.06868 R5 2.63139 0.04770 0.00000 -0.01776 -0.01767 2.61371 R6 2.04894 0.00921 0.00000 0.00378 0.00378 2.05272 R7 2.22331 0.00393 0.00000 0.00441 0.00330 2.22661 R8 3.18141 0.04279 0.00000 0.12902 0.12808 3.30949 R9 2.63482 0.08579 0.00000 0.02402 0.02551 2.66034 R10 2.65378 0.08490 0.00000 0.07571 0.07556 2.72933 R11 1.41995 0.09357 0.00000 0.05454 0.05586 1.47581 R12 2.05898 0.00929 0.00000 0.00327 0.00327 2.06226 R13 2.09468 0.01916 0.00000 0.00374 0.00328 2.09797 R14 3.18847 0.04093 0.00000 0.11945 0.11883 3.30729 R15 2.83487 0.06896 0.00000 0.03194 0.03284 2.86771 R16 2.82185 0.06829 0.00000 0.05792 0.05780 2.87964 R17 1.51854 0.08904 0.00000 0.05609 0.05661 1.57515 R18 2.09079 0.00607 0.00000 -0.00240 -0.00240 2.08839 R19 2.22081 -0.01009 0.00000 -0.01912 -0.01925 2.20156 R20 2.63950 0.04886 0.00000 -0.01894 -0.01902 2.62048 R21 2.08438 0.00409 0.00000 -0.00174 -0.00174 2.08263 R22 2.10179 0.00709 0.00000 -0.00118 -0.00113 2.10066 A1 2.02941 0.00542 0.00000 -0.01036 -0.01022 2.01920 A2 2.07304 0.00094 0.00000 0.00133 0.00148 2.07452 A3 2.18028 -0.00656 0.00000 0.00944 0.00905 2.18933 A4 2.02870 0.00623 0.00000 -0.00914 -0.00904 2.01966 A5 2.18465 -0.00788 0.00000 0.00670 0.00641 2.19107 A6 2.06971 0.00157 0.00000 0.00265 0.00275 2.07246 A7 2.07671 -0.01198 0.00000 0.00186 0.00164 2.07835 A8 2.05542 0.01910 0.00000 0.00071 0.00120 2.05662 A9 1.68669 0.03048 0.00000 -0.00400 -0.00420 1.68249 A10 2.38504 0.01416 0.00000 -0.02432 -0.02540 2.35964 A11 2.13957 -0.01245 0.00000 -0.00053 -0.00080 2.13877 A12 2.16030 -0.01637 0.00000 0.00032 0.00046 2.16076 A13 1.76402 -0.00396 0.00000 0.00535 0.00538 1.76940 A14 2.07505 -0.01083 0.00000 0.00353 0.00341 2.07846 A15 2.18553 0.00897 0.00000 -0.00616 -0.00611 2.17942 A16 1.70196 0.02616 0.00000 -0.00195 -0.00204 1.69993 A17 2.34255 0.01669 0.00000 -0.01238 -0.01300 2.32955 A18 2.01296 -0.00257 0.00000 0.00572 0.00557 2.01853 A19 2.08862 -0.01250 0.00000 -0.00422 -0.00415 2.08447 A20 1.77388 -0.00477 0.00000 -0.00731 -0.00729 1.76659 A21 1.57486 0.02390 0.00000 -0.00980 -0.00981 1.56505 A22 2.11680 -0.02682 0.00000 -0.01209 -0.01152 2.10528 A23 2.24922 0.01143 0.00000 -0.03284 -0.03276 2.21646 A24 1.82048 -0.01414 0.00000 0.01005 0.01002 1.83050 A25 1.91704 0.01433 0.00000 -0.03129 -0.03225 1.88479 A26 2.11908 -0.00279 0.00000 0.00218 0.00168 2.12076 A27 2.24706 -0.01159 0.00000 0.02926 0.02939 2.27646 A28 2.00881 -0.00961 0.00000 -0.01007 -0.01001 1.99880 A29 1.67886 0.01320 0.00000 -0.01295 -0.01279 1.66607 A30 1.80664 -0.00959 0.00000 0.00094 0.00074 1.80737 A31 2.25950 0.01137 0.00000 -0.02477 -0.02486 2.23464 A32 2.12374 -0.00360 0.00000 0.00313 0.00265 2.12639 A33 2.11895 -0.00514 0.00000 0.02934 0.02918 2.14813 A34 2.03720 0.00707 0.00000 -0.02824 -0.02896 2.00823 D1 -0.01791 -0.00149 0.00000 -0.00102 -0.00094 -0.01885 D2 3.14073 0.00443 0.00000 -0.01608 -0.01583 3.12491 D3 3.09087 -0.00868 0.00000 0.01359 0.01354 3.10441 D4 -0.03367 -0.00276 0.00000 -0.00146 -0.00135 -0.03502 D5 -0.03975 -0.00667 0.00000 0.00455 0.00461 -0.03514 D6 -3.02334 0.03080 0.00000 -0.00936 -0.00998 -3.03332 D7 2.31256 -0.00996 0.00000 0.00273 0.00264 2.31520 D8 2.66653 -0.01549 0.00000 -0.05518 -0.05420 2.61233 D9 3.13541 0.00061 0.00000 -0.01021 -0.01009 3.12531 D10 0.15182 0.03807 0.00000 -0.02411 -0.02468 0.12713 D11 -0.79547 -0.00268 0.00000 -0.01203 -0.01207 -0.80753 D12 -0.44150 -0.00821 0.00000 -0.06993 -0.06891 -0.51040 D13 -3.13324 0.00071 0.00000 0.00881 0.00873 -3.12451 D14 -0.14782 -0.03527 0.00000 0.03419 0.03434 -0.11349 D15 0.88067 0.00218 0.00000 0.01371 0.01369 0.89436 D16 0.54699 0.00065 0.00000 0.05458 0.05424 0.60123 D17 0.02577 0.00672 0.00000 -0.00646 -0.00646 0.01931 D18 3.01119 -0.02926 0.00000 0.01892 0.01914 3.03033 D19 -2.24351 0.00819 0.00000 -0.00156 -0.00150 -2.24501 D20 -2.57719 0.00665 0.00000 0.03931 0.03905 -2.53814 D21 -1.49855 -0.00430 0.00000 0.01131 0.01176 -1.48679 D22 0.73131 -0.00214 0.00000 0.00075 0.00117 0.73248 D23 0.79950 -0.00312 0.00000 0.01020 0.01024 0.80974 D24 3.02935 -0.00097 0.00000 -0.00036 -0.00035 3.02900 D25 -0.79095 0.00230 0.00000 0.00058 0.00046 -0.79049 D26 1.46677 0.00203 0.00000 -0.00986 -0.01008 1.45669 D27 -3.05108 0.00242 0.00000 0.00030 0.00034 -3.05074 D28 -0.79336 0.00215 0.00000 -0.01015 -0.01020 -0.80356 D29 0.03420 -0.00204 0.00000 -0.00245 -0.00257 0.03163 D30 0.74981 -0.01008 0.00000 -0.02686 -0.02660 0.72321 D31 -1.97999 -0.00926 0.00000 0.02261 0.02243 -1.95756 D32 1.25163 0.01319 0.00000 -0.03360 -0.03434 1.21729 D33 -0.73419 0.01502 0.00000 0.02518 0.02443 -0.70976 D34 -0.01859 0.00697 0.00000 0.00077 0.00040 -0.01819 D35 -2.74838 0.00779 0.00000 0.05025 0.04942 -2.69896 D36 0.48324 0.03024 0.00000 -0.00597 -0.00734 0.47590 D37 1.99121 0.00651 0.00000 -0.02594 -0.02579 1.96541 D38 2.70681 -0.00153 0.00000 -0.05035 -0.04982 2.65699 D39 -0.02299 -0.00072 0.00000 -0.00087 -0.00080 -0.02378 D40 -3.07455 0.02173 0.00000 -0.05708 -0.05756 -3.13211 D41 -1.15373 -0.01554 0.00000 0.03544 0.03641 -1.11732 D42 -0.43812 -0.02358 0.00000 0.01103 0.01238 -0.42575 D43 3.11527 -0.02276 0.00000 0.06050 0.06140 -3.10651 D44 0.06370 -0.00032 0.00000 0.00429 0.00464 0.06834 Item Value Threshold Converged? Maximum Force 0.093569 0.000450 NO RMS Force 0.026158 0.000300 NO Maximum Displacement 0.065412 0.001800 NO RMS Displacement 0.021201 0.001200 NO Predicted change in Energy=-2.411241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074558 -0.078818 0.073476 2 1 0 0.052198 -0.119257 1.167372 3 6 0 1.347604 -0.064106 -0.507119 4 1 0 2.189136 -0.075966 0.192916 5 6 0 -1.124616 -0.026039 -0.618433 6 1 0 -2.057033 -0.059340 -0.062164 7 1 0 -1.085057 -0.095629 -1.793984 8 6 0 1.611889 -0.033986 -1.864418 9 1 0 2.649245 -0.041232 -2.203202 10 1 0 0.845024 -0.120900 -2.662478 11 1 0 -0.981641 2.012926 -0.915631 12 6 0 -0.674904 1.285203 -1.688706 13 1 0 -1.549513 0.530544 -1.839723 14 6 0 0.586337 1.326871 -2.263563 15 1 0 1.324548 2.098185 -1.990237 16 1 0 0.919004 0.613933 -3.048900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094872 0.000000 3 C 1.399270 2.117792 0.000000 4 H 2.117951 2.349031 1.094699 0.000000 5 C 1.385475 2.140720 2.475018 3.411999 0.000000 6 H 2.135991 2.442172 3.433593 4.253856 1.086253 7 H 2.198271 3.172308 2.752245 3.829948 1.178273 8 C 2.474032 3.410522 1.383118 2.137194 3.006826 9 H 3.437105 4.255763 2.138104 2.440141 4.093135 10 H 2.842681 3.911053 2.213907 3.156253 2.840177 11 H 2.543479 3.154985 3.147432 3.955525 2.065465 12 C 2.351071 3.264716 2.703206 3.687276 1.751309 13 H 2.582491 3.468479 3.243876 4.298485 1.407789 14 C 2.774821 3.761371 2.366313 3.251339 2.732065 15 H 3.249728 4.062810 2.622150 3.200094 3.520310 16 H 3.307904 4.366449 2.665349 3.549446 3.239308 6 7 8 9 10 6 H 0.000000 7 H 1.986266 0.000000 8 C 4.087757 2.698570 0.000000 9 H 5.170438 3.757051 1.091299 0.000000 10 H 3.897096 2.116633 1.110196 1.863463 0.000000 11 H 2.485791 2.286526 3.437506 4.365861 3.307778 12 C 2.522641 1.444302 2.645857 3.615813 2.288131 13 H 1.940427 0.780964 3.211506 4.253071 2.614406 14 C 3.708793 2.244453 1.750144 2.476073 1.523842 15 H 4.450558 3.264587 2.155121 2.525329 2.367740 16 H 4.269740 2.468715 1.517526 2.034252 0.833532 11 12 13 14 15 11 H 0.000000 12 C 1.105130 0.000000 13 H 1.836813 1.165015 0.000000 14 C 2.178565 1.386696 2.318542 0.000000 15 H 2.545693 2.179373 3.277252 1.102083 0.000000 16 H 3.181268 2.200290 2.750025 1.111622 1.867682 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 0.789871 1.103437 0.161705 2 1 0 1.316782 1.919217 0.667286 3 6 0 -0.606729 1.189798 0.164199 4 1 0 -1.028283 2.054199 0.687142 5 6 0 1.530257 0.076580 -0.401264 6 1 0 2.614660 0.121719 -0.356784 7 1 0 0.955068 -0.732454 -1.036047 8 6 0 -1.469205 0.285177 -0.428093 9 1 0 -2.544364 0.464579 -0.375354 10 1 0 -1.154878 -0.567097 -1.066343 11 1 0 1.179513 -1.188588 1.193250 12 6 0 0.581599 -1.236109 0.265052 13 1 0 1.318727 -1.295433 -0.635160 14 6 0 -0.803039 -1.164977 0.290434 15 1 0 -1.363539 -1.080672 1.235589 16 1 0 -1.430217 -1.218913 -0.625776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2697062 4.3191107 2.7247208 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 133.0465178590 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= 0.698D+00 DiagD=T ESCF= 19.677129 Diff= 0.153D+02 RMSDP= 0.243D+00. It= 2 PL= 0.522D-01 DiagD=T ESCF= 13.961412 Diff=-0.572D+01 RMSDP= 0.686D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 13.533600 Diff=-0.428D+00 RMSDP= 0.437D-02. It= 4 PL= 0.651D-02 DiagD=F ESCF= 13.429459 Diff=-0.104D+00 RMSDP= 0.118D-02. It= 5 PL= 0.423D-02 DiagD=F ESCF= 13.452591 Diff= 0.231D-01 RMSDP= 0.830D-03. It= 6 PL= 0.278D-02 DiagD=F ESCF= 13.448983 Diff=-0.361D-02 RMSDP= 0.157D-02. It= 7 PL= 0.373D-03 DiagD=F ESCF= 13.440733 Diff=-0.825D-02 RMSDP= 0.213D-03. It= 8 PL= 0.349D-03 DiagD=F ESCF= 13.445028 Diff= 0.429D-02 RMSDP= 0.167D-03. 3-point extrapolation. It= 9 PL= 0.280D-03 DiagD=F ESCF= 13.444886 Diff=-0.142D-03 RMSDP= 0.489D-03. It= 10 PL= 0.121D-02 DiagD=F ESCF= 13.444839 Diff=-0.468D-04 RMSDP= 0.189D-03. It= 11 PL= 0.306D-03 DiagD=F ESCF= 13.444936 Diff= 0.969D-04 RMSDP= 0.143D-03. It= 12 PL= 0.244D-03 DiagD=F ESCF= 13.444832 Diff=-0.104D-03 RMSDP= 0.462D-03. It= 13 PL= 0.305D-04 DiagD=F ESCF= 13.444218 Diff=-0.614D-03 RMSDP= 0.513D-05. It= 14 PL= 0.225D-04 DiagD=F ESCF= 13.444684 Diff= 0.466D-03 RMSDP= 0.345D-05. It= 15 PL= 0.121D-04 DiagD=F ESCF= 13.444684 Diff=-0.683D-07 RMSDP= 0.490D-05. It= 16 PL= 0.264D-05 DiagD=F ESCF= 13.444684 Diff=-0.880D-07 RMSDP= 0.809D-06. It= 17 PL= 0.181D-05 DiagD=F ESCF= 13.444684 Diff= 0.406D-07 RMSDP= 0.615D-06. 3-point extrapolation. It= 18 PL= 0.131D-05 DiagD=F ESCF= 13.444684 Diff=-0.192D-08 RMSDP= 0.158D-05. It= 19 PL= 0.528D-05 DiagD=F ESCF= 13.444684 Diff=-0.858D-09 RMSDP= 0.712D-06. It= 20 PL= 0.154D-05 DiagD=F ESCF= 13.444684 Diff= 0.171D-08 RMSDP= 0.535D-06. It= 21 PL= 0.112D-05 DiagD=F ESCF= 13.444684 Diff=-0.146D-08 RMSDP= 0.149D-05. It= 22 PL= 0.180D-06 DiagD=F ESCF= 13.444684 Diff=-0.667D-08 RMSDP= 0.587D-07. Energy= 0.494092728100 NIter= 23. Dipole moment= 0.037681 -0.339430 -0.304990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.057980835 -0.030148382 0.018947165 2 1 -0.002178637 0.002896506 0.006685919 3 6 -0.027358153 -0.034734615 0.057077456 4 1 0.006384638 0.001965507 0.002525862 5 6 0.043434037 -0.032343236 0.034908612 6 1 -0.008752703 0.004894521 -0.000124985 7 1 0.027238597 -0.177509293 0.017097615 8 6 0.016679548 -0.005219012 0.042572686 9 1 0.007240499 0.003499211 -0.001762175 10 1 -0.001297914 -0.166693156 0.015390609 11 1 0.004057240 0.025284133 -0.014278666 12 6 -0.041558966 0.088519013 0.035331198 13 1 -0.079710224 0.127517153 -0.099404774 14 6 0.039457230 0.061299714 0.008134962 15 1 -0.011264779 0.018012410 -0.006545210 16 1 -0.030351248 0.112759528 -0.116556276 ------------------------------------------------------------------- Cartesian Forces: Max 0.177509293 RMS 0.056682645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084863282 RMS 0.023630797 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07851 -0.00677 -0.00065 0.00531 0.00899 Eigenvalues --- 0.00920 0.01421 0.01578 0.01977 0.02638 Eigenvalues --- 0.03004 0.03637 0.03920 0.04425 0.05124 Eigenvalues --- 0.05519 0.06027 0.06320 0.07905 0.08313 Eigenvalues --- 0.10489 0.11106 0.11862 0.12367 0.16000 Eigenvalues --- 0.16991 0.20959 0.23659 0.25274 0.26391 Eigenvalues --- 0.29327 0.30624 0.33117 0.37618 0.37661 Eigenvalues --- 0.40285 0.41321 0.41937 0.42158 0.75151 Eigenvalues --- 0.79602 0.879491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00181 0.07093 -0.08238 -0.00159 -0.08491 R6 R7 R8 R9 R10 1 -0.01163 0.03806 0.27351 -0.10054 -0.23129 R11 R12 R13 R14 R15 1 0.02840 -0.00827 -0.00901 0.30194 -0.10258 R16 R17 R18 R19 R20 1 -0.07913 -0.11153 -0.00101 0.11553 -0.11740 R21 R22 A1 A2 A3 1 -0.00243 -0.00502 -0.05049 0.00780 0.04371 A4 A5 A6 A7 A8 1 -0.05279 0.05242 0.00049 0.04090 -0.15050 A9 A10 A11 A12 A13 1 -0.05656 -0.02633 0.13404 0.03781 -0.04932 A14 A15 A16 A17 A18 1 0.03473 -0.05737 -0.04711 -0.05399 0.04215 A19 A20 A21 A22 A23 1 0.02596 -0.03004 -0.08802 0.03669 -0.07632 A24 A25 A26 A27 A28 1 0.00594 -0.19658 0.01207 0.17648 -0.02578 A29 A30 A31 A32 A33 1 -0.05582 0.01293 -0.08669 0.01100 0.14482 A34 D1 D2 D3 D4 1 -0.14869 -0.00090 -0.06531 0.06526 0.00086 D5 D6 D7 D8 D9 1 0.03366 -0.16201 0.06295 -0.08295 -0.03389 D10 D11 D12 D13 D14 1 -0.22956 -0.00460 -0.15049 0.02989 0.22047 D15 D16 D17 D18 D19 1 0.01320 0.15709 -0.03623 0.15434 -0.05293 D20 D21 D22 D23 D24 1 0.09097 0.00627 -0.02752 0.03600 0.00221 D25 D26 D27 D28 D29 1 0.01905 -0.01725 -0.00345 -0.03975 0.00801 D30 D31 D32 D33 D34 1 -0.04095 0.10090 -0.16897 0.05388 0.00492 D35 D36 D37 D38 D39 1 0.14677 -0.12310 -0.07757 -0.12654 0.01532 D40 D41 D42 D43 D44 1 -0.25455 0.12887 0.07990 0.22176 -0.04812 RFO step: Lambda0=6.499557309D-02 Lambda=-1.65062910D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.280 Iteration 1 RMS(Cart)= 0.02192325 RMS(Int)= 0.00062201 Iteration 2 RMS(Cart)= 0.00037122 RMS(Int)= 0.00032862 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00032862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06901 0.00662 0.00000 0.00456 0.00456 2.07356 R2 2.64424 -0.03875 0.00000 -0.00014 -0.00021 2.64403 R3 2.61817 0.04081 0.00000 -0.01446 -0.01448 2.60369 R4 2.06868 0.00650 0.00000 0.00456 0.00456 2.07324 R5 2.61371 0.03958 0.00000 -0.01439 -0.01445 2.59927 R6 2.05272 0.00730 0.00000 0.00128 0.00128 2.05400 R7 2.22661 -0.00190 0.00000 -0.01491 -0.01515 2.21146 R8 3.30949 0.04210 0.00000 0.12948 0.12893 3.43843 R9 2.66034 0.08032 0.00000 0.07160 0.07230 2.73264 R10 2.72933 0.07854 0.00000 0.02711 0.02739 2.75673 R11 1.47581 0.08486 0.00000 0.07230 0.07275 1.54856 R12 2.06226 0.00741 0.00000 0.00174 0.00174 2.06400 R13 2.09797 0.01511 0.00000 0.00236 0.00188 2.09985 R14 3.30729 0.03979 0.00000 0.12900 0.12835 3.43565 R15 2.86771 0.06364 0.00000 0.04131 0.04221 2.90992 R16 2.87964 0.06357 0.00000 0.05980 0.05971 2.93935 R17 1.57515 0.08033 0.00000 0.05892 0.05939 1.63454 R18 2.08839 0.00553 0.00000 -0.00089 -0.00089 2.08751 R19 2.20156 -0.01052 0.00000 0.00974 0.00944 2.21100 R20 2.62048 0.03767 0.00000 -0.01956 -0.01950 2.60098 R21 2.08263 0.00344 0.00000 -0.00162 -0.00162 2.08102 R22 2.10066 0.00553 0.00000 0.00062 0.00064 2.10130 A1 2.01920 0.00475 0.00000 -0.00750 -0.00738 2.01182 A2 2.07452 0.00043 0.00000 -0.00009 0.00003 2.07454 A3 2.18933 -0.00528 0.00000 0.00778 0.00748 2.19681 A4 2.01966 0.00562 0.00000 -0.00764 -0.00751 2.01215 A5 2.19107 -0.00676 0.00000 0.01002 0.00969 2.20075 A6 2.07246 0.00113 0.00000 -0.00236 -0.00222 2.07024 A7 2.07835 -0.00970 0.00000 0.00733 0.00710 2.08545 A8 2.05662 0.01759 0.00000 -0.01778 -0.01788 2.03874 A9 1.68249 0.02577 0.00000 0.00249 0.00231 1.68480 A10 2.35964 0.01094 0.00000 -0.01417 -0.01424 2.34540 A11 2.13877 -0.01185 0.00000 0.01500 0.01487 2.15364 A12 2.16076 -0.01526 0.00000 -0.01002 -0.00979 2.15097 A13 1.76940 -0.00339 0.00000 -0.00810 -0.00836 1.76104 A14 2.07846 -0.00883 0.00000 0.00527 0.00511 2.08357 A15 2.17942 0.00817 0.00000 -0.00799 -0.00804 2.17138 A16 1.69993 0.02230 0.00000 0.00006 -0.00006 1.69987 A17 2.32955 0.01362 0.00000 -0.01400 -0.01446 2.31509 A18 2.01853 -0.00247 0.00000 0.00574 0.00563 2.02416 A19 2.08447 -0.01166 0.00000 -0.00796 -0.00784 2.07663 A20 1.76659 -0.00407 0.00000 -0.00873 -0.00878 1.75781 A21 1.56505 0.02110 0.00000 -0.00689 -0.00674 1.55831 A22 2.10528 -0.02375 0.00000 -0.01508 -0.01477 2.09051 A23 2.21646 0.00857 0.00000 -0.02815 -0.02865 2.18781 A24 1.83050 -0.01213 0.00000 -0.00162 -0.00182 1.82868 A25 1.88479 0.01480 0.00000 -0.02596 -0.02637 1.85842 A26 2.12076 -0.00251 0.00000 0.00286 0.00241 2.12317 A27 2.27646 -0.01153 0.00000 0.02148 0.02181 2.29826 A28 1.99880 -0.00823 0.00000 -0.01192 -0.01155 1.98726 A29 1.66607 0.01121 0.00000 -0.01012 -0.01013 1.65593 A30 1.80737 -0.00828 0.00000 -0.00005 -0.00017 1.80720 A31 2.23464 0.00908 0.00000 -0.02428 -0.02440 2.21023 A32 2.12639 -0.00300 0.00000 0.00133 0.00084 2.12723 A33 2.14813 -0.00521 0.00000 0.02817 0.02801 2.17614 A34 2.00823 0.00770 0.00000 -0.02797 -0.02866 1.97957 D1 -0.01885 -0.00126 0.00000 -0.00176 -0.00177 -0.02062 D2 3.12491 0.00411 0.00000 -0.01456 -0.01448 3.11043 D3 3.10441 -0.00760 0.00000 0.01038 0.01027 3.11468 D4 -0.03502 -0.00222 0.00000 -0.00243 -0.00244 -0.03746 D5 -0.03514 -0.00517 0.00000 0.00769 0.00771 -0.02744 D6 -3.03332 0.02567 0.00000 -0.02786 -0.02843 -3.06176 D7 2.31520 -0.00955 0.00000 0.00161 0.00161 2.31681 D8 2.61233 -0.01386 0.00000 -0.03947 -0.03885 2.57347 D9 3.12531 0.00131 0.00000 -0.00473 -0.00466 3.12065 D10 0.12713 0.03215 0.00000 -0.04028 -0.04080 0.08633 D11 -0.80753 -0.00307 0.00000 -0.01081 -0.01075 -0.81829 D12 -0.51040 -0.00738 0.00000 -0.05189 -0.05122 -0.56162 D13 -3.12451 0.00004 0.00000 0.00487 0.00478 -3.11973 D14 -0.11349 -0.03023 0.00000 0.03428 0.03443 -0.07905 D15 0.89436 0.00232 0.00000 0.01190 0.01186 0.90622 D16 0.60123 0.00080 0.00000 0.05007 0.04965 0.65088 D17 0.01931 0.00556 0.00000 -0.00828 -0.00831 0.01100 D18 3.03033 -0.02471 0.00000 0.02113 0.02135 3.05168 D19 -2.24501 0.00784 0.00000 -0.00125 -0.00122 -2.24624 D20 -2.53814 0.00632 0.00000 0.03691 0.03656 -2.50157 D21 -1.48679 -0.00309 0.00000 0.00497 0.00532 -1.48146 D22 0.73248 -0.00112 0.00000 -0.00322 -0.00286 0.72962 D23 0.80974 -0.00254 0.00000 0.01036 0.01035 0.82009 D24 3.02900 -0.00057 0.00000 0.00217 0.00217 3.03117 D25 -0.79049 0.00179 0.00000 0.00336 0.00313 -0.78736 D26 1.45669 0.00158 0.00000 -0.00756 -0.00786 1.44884 D27 -3.05074 0.00207 0.00000 0.00144 0.00144 -3.04931 D28 -0.80356 0.00185 0.00000 -0.00948 -0.00955 -0.81311 D29 0.03163 -0.00218 0.00000 -0.00048 -0.00057 0.03106 D30 0.72321 -0.00987 0.00000 -0.02649 -0.02622 0.69698 D31 -1.95756 -0.00840 0.00000 0.02328 0.02302 -1.93454 D32 1.21729 0.01101 0.00000 -0.03474 -0.03546 1.18183 D33 -0.70976 0.01448 0.00000 0.03725 0.03709 -0.67267 D34 -0.01819 0.00680 0.00000 0.01124 0.01144 -0.00675 D35 -2.69896 0.00827 0.00000 0.06101 0.06068 -2.63827 D36 0.47590 0.02768 0.00000 0.00299 0.00220 0.47810 D37 1.96541 0.00549 0.00000 -0.02132 -0.02113 1.94428 D38 2.65699 -0.00220 0.00000 -0.04734 -0.04678 2.61020 D39 -0.02378 -0.00073 0.00000 0.00243 0.00246 -0.02132 D40 -3.13211 0.01868 0.00000 -0.05559 -0.05602 3.09505 D41 -1.11732 -0.01359 0.00000 0.01985 0.02032 -1.09700 D42 -0.42575 -0.02128 0.00000 -0.00616 -0.00533 -0.43107 D43 -3.10651 -0.01981 0.00000 0.04361 0.04392 -3.06260 D44 0.06834 -0.00040 0.00000 -0.01442 -0.01457 0.05377 Item Value Threshold Converged? Maximum Force 0.084863 0.000450 NO RMS Force 0.023631 0.000300 NO Maximum Displacement 0.060795 0.001800 NO RMS Displacement 0.021966 0.001200 NO Predicted change in Energy=-2.744951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074892 -0.089965 0.075263 2 1 0 0.062098 -0.131869 1.171670 3 6 0 1.347037 -0.073873 -0.507007 4 1 0 2.186100 -0.084543 0.199757 5 6 0 -1.123865 -0.051141 -0.602859 6 1 0 -2.055770 -0.088552 -0.044678 7 1 0 -1.070875 -0.090271 -1.771260 8 6 0 1.621151 -0.058281 -1.854800 9 1 0 2.660506 -0.067331 -2.190364 10 1 0 0.851367 -0.129006 -2.653034 11 1 0 -0.989600 2.034427 -0.939256 12 6 0 -0.685059 1.315679 -1.720877 13 1 0 -1.568536 0.557445 -1.836938 14 6 0 0.566697 1.356855 -2.291695 15 1 0 1.310146 2.118434 -2.008887 16 1 0 0.940490 0.634384 -3.049831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097283 0.000000 3 C 1.399160 2.114802 0.000000 4 H 2.114882 2.336288 1.097113 0.000000 5 C 1.377815 2.135879 2.472865 3.406050 0.000000 6 H 2.134036 2.442692 3.434103 4.248909 1.086929 7 H 2.173115 3.153759 2.728534 3.806944 1.170256 8 C 2.473270 3.405229 1.375474 2.130977 3.017038 9 H 3.437874 4.249607 2.135166 2.436809 4.103888 10 H 2.836907 3.905294 2.203216 3.149907 2.847950 11 H 2.583686 3.202330 3.176734 3.984025 2.116786 12 C 2.404054 3.319709 2.744767 3.727333 1.819537 13 H 2.603173 3.490823 3.266167 4.319441 1.446050 14 C 2.817383 3.803396 2.416821 3.302640 2.773557 15 H 3.278194 4.091141 2.657671 3.240141 3.550828 16 H 3.322672 4.379473 2.670742 3.553621 3.274015 6 7 8 9 10 6 H 0.000000 7 H 1.987740 0.000000 8 C 4.098440 2.693512 0.000000 9 H 5.181475 3.754913 1.092219 0.000000 10 H 3.905971 2.115192 1.111193 1.868382 0.000000 11 H 2.538509 2.283238 3.468958 4.393851 3.317625 12 C 2.580768 1.458796 2.687807 3.650471 2.305783 13 H 1.966445 0.819461 3.248622 4.289528 2.644458 14 C 3.743745 2.246478 1.818065 2.534287 1.555437 15 H 4.478650 3.256394 2.204213 2.575650 2.382518 16 H 4.304783 2.491075 1.539864 2.046837 0.864959 11 12 13 14 15 11 H 0.000000 12 C 1.104661 0.000000 13 H 1.822765 1.170009 0.000000 14 C 2.170312 1.376379 2.324882 0.000000 15 H 2.537716 2.169840 3.279186 1.101227 0.000000 16 H 3.184320 2.207417 2.787874 1.111960 1.850031 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 0.802283 1.102363 0.177118 2 1 0 1.330319 1.909737 0.699951 3 6 0 -0.593377 1.201209 0.180559 4 1 0 -1.000787 2.063565 0.722791 5 6 0 1.538868 0.095943 -0.408488 6 1 0 2.624307 0.132575 -0.364960 7 1 0 0.945562 -0.701487 -1.026221 8 6 0 -1.468520 0.335761 -0.433487 9 1 0 -2.541905 0.529782 -0.377435 10 1 0 -1.161145 -0.518424 -1.074299 11 1 0 1.160545 -1.251972 1.179209 12 6 0 0.560293 -1.288290 0.252574 13 1 0 1.321781 -1.315614 -0.635295 14 6 0 -0.813243 -1.203616 0.278055 15 1 0 -1.373166 -1.116116 1.222264 16 1 0 -1.463340 -1.192265 -0.623998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0733793 4.3011709 2.6682285 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 132.0809219751 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= 0.700D+00 DiagD=T ESCF= 18.807217 Diff= 0.145D+02 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 13.192812 Diff=-0.561D+01 RMSDP= 0.682D-02. It= 3 PL= 0.149D-01 DiagD=F ESCF= 12.770242 Diff=-0.423D+00 RMSDP= 0.445D-02. It= 4 PL= 0.670D-02 DiagD=F ESCF= 12.664192 Diff=-0.106D+00 RMSDP= 0.138D-02. It= 5 PL= 0.461D-02 DiagD=F ESCF= 12.684453 Diff= 0.203D-01 RMSDP= 0.103D-02. 3-point extrapolation. It= 6 PL= 0.322D-02 DiagD=F ESCF= 12.679039 Diff=-0.541D-02 RMSDP= 0.222D-02. It= 7 PL= 0.112D-01 DiagD=F ESCF= 12.675359 Diff=-0.368D-02 RMSDP= 0.122D-02. It= 8 PL= 0.376D-02 DiagD=F ESCF= 12.682392 Diff= 0.703D-02 RMSDP= 0.942D-03. It= 9 PL= 0.270D-02 DiagD=F ESCF= 12.677916 Diff=-0.448D-02 RMSDP= 0.232D-02. It= 10 PL= 0.514D-03 DiagD=F ESCF= 12.661223 Diff=-0.167D-01 RMSDP= 0.249D-03. It= 11 PL= 0.425D-03 DiagD=F ESCF= 12.671272 Diff= 0.100D-01 RMSDP= 0.201D-03. It= 12 PL= 0.356D-03 DiagD=F ESCF= 12.671069 Diff=-0.203D-03 RMSDP= 0.672D-03. It= 13 PL= 0.823D-04 DiagD=F ESCF= 12.669772 Diff=-0.130D-02 RMSDP= 0.237D-04. It= 14 PL= 0.907D-04 DiagD=F ESCF= 12.670730 Diff= 0.958D-03 RMSDP= 0.184D-04. It= 15 PL= 0.604D-04 DiagD=F ESCF= 12.670728 Diff=-0.175D-05 RMSDP= 0.386D-04. It= 16 PL= 0.123D-04 DiagD=F ESCF= 12.670723 Diff=-0.486D-05 RMSDP= 0.615D-05. It= 17 PL= 0.122D-04 DiagD=F ESCF= 12.670726 Diff= 0.247D-05 RMSDP= 0.496D-05. 3-point extrapolation. It= 18 PL= 0.995D-05 DiagD=F ESCF= 12.670725 Diff=-0.124D-06 RMSDP= 0.184D-04. It= 19 PL= 0.500D-04 DiagD=F ESCF= 12.670725 Diff=-0.268D-07 RMSDP= 0.537D-05. It= 20 PL= 0.105D-04 DiagD=F ESCF= 12.670725 Diff= 0.591D-07 RMSDP= 0.423D-05. It= 21 PL= 0.865D-05 DiagD=F ESCF= 12.670725 Diff=-0.898D-07 RMSDP= 0.169D-04. It= 22 PL= 0.769D-06 DiagD=F ESCF= 12.670725 Diff=-0.787D-06 RMSDP= 0.202D-06. It= 23 PL= 0.545D-06 DiagD=F ESCF= 12.670725 Diff= 0.633D-06 RMSDP= 0.101D-06. It= 24 PL= 0.277D-06 DiagD=F ESCF= 12.670725 Diff=-0.737D-10 RMSDP= 0.117D-06. It= 25 PL= 0.663D-07 DiagD=F ESCF= 12.670725 Diff=-0.478D-10 RMSDP= 0.276D-07. Energy= 0.465649695327 NIter= 26. Dipole moment= 0.027663 -0.260412 -0.277787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033802198 -0.024016465 0.017951904 2 1 -0.002147069 0.003428815 0.005742094 3 6 -0.012320222 -0.028902774 0.037982628 4 1 0.005675250 0.002555934 0.001930108 5 6 0.041008582 -0.045209394 0.043445883 6 1 -0.007996641 0.004626765 -0.001126747 7 1 0.021444175 -0.158334099 0.020960231 8 6 0.023196048 -0.021836890 0.046834860 9 1 0.005995529 0.003460499 -0.001764996 10 1 0.000419821 -0.147911796 0.016173250 11 1 0.004507754 0.021004754 -0.011325694 12 6 -0.029784880 0.090470117 0.015519722 13 1 -0.063676891 0.116179328 -0.090355040 14 6 0.016256316 0.067861067 0.005253190 15 1 -0.009155299 0.014797986 -0.004367367 16 1 -0.027224671 0.101826154 -0.102854024 ------------------------------------------------------------------- Cartesian Forces: Max 0.158334099 RMS 0.050858798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075983358 RMS 0.021047522 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.10642 -0.02099 -0.00054 -0.00008 0.00863 Eigenvalues --- 0.00913 0.01174 0.01568 0.01915 0.02674 Eigenvalues --- 0.03009 0.03618 0.03956 0.04424 0.05117 Eigenvalues --- 0.05534 0.06006 0.06330 0.07990 0.08200 Eigenvalues --- 0.10474 0.11070 0.11873 0.12371 0.15748 Eigenvalues --- 0.16988 0.20987 0.23239 0.25352 0.26324 Eigenvalues --- 0.29213 0.30623 0.33076 0.37595 0.37655 Eigenvalues --- 0.40283 0.41301 0.41940 0.42162 0.75074 Eigenvalues --- 0.79562 0.879431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00153 0.16155 -0.10902 -0.00131 -0.11417 R6 R7 R8 R9 R10 1 -0.00793 0.04647 0.37845 -0.07265 -0.02113 R11 R12 R13 R14 R15 1 0.03777 -0.00653 -0.01557 0.40318 -0.00521 R16 R17 R18 R19 R20 1 -0.01934 -0.07038 -0.00202 0.00391 -0.15668 R21 R22 A1 A2 A3 1 -0.00407 -0.01300 -0.06218 0.00822 0.05428 A4 A5 A6 A7 A8 1 -0.06153 0.05249 0.00857 0.04863 -0.11514 A9 A10 A11 A12 A13 1 -0.06255 -0.10489 0.08087 0.03144 0.00247 A14 A15 A16 A17 A18 1 0.04299 -0.06197 -0.04295 -0.08813 0.03459 A19 A20 A21 A22 A23 1 0.02192 -0.00599 -0.05736 0.04369 -0.09456 A24 A25 A26 A27 A28 1 0.05058 -0.17475 -0.00359 0.16541 -0.02357 A29 A30 A31 A32 A33 1 -0.03316 0.02878 -0.09426 0.00331 0.12469 A34 D1 D2 D3 D4 1 -0.13267 0.00284 -0.05161 0.06326 0.00880 D5 D6 D7 D8 D9 1 0.04046 -0.10761 0.06117 -0.09993 -0.02170 D10 D11 D12 D13 D14 1 -0.16977 -0.00099 -0.16209 0.01800 0.21308 D15 D16 D17 D18 D19 1 -0.00190 0.12894 -0.03846 0.15662 -0.05836 D20 D21 D22 D23 D24 1 0.07248 -0.00577 -0.03260 0.02447 -0.00236 D25 D26 D27 D28 D29 1 0.03282 0.00513 -0.00148 -0.02916 -0.00031 D30 D31 D32 D33 D34 1 -0.06971 0.06357 -0.18171 0.05931 -0.01010 D35 D36 D37 D38 D39 1 0.12319 -0.12209 -0.04818 -0.11758 0.01570 D40 D41 D42 D43 D44 1 -0.22958 0.15625 0.08685 0.22013 -0.02515 RFO step: Lambda0=9.711722401D-03 Lambda=-1.81459574D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.02431972 RMS(Int)= 0.00101032 Iteration 2 RMS(Cart)= 0.00051916 RMS(Int)= 0.00067889 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00067889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07356 0.00563 0.00000 0.00428 0.00428 2.07785 R2 2.64403 -0.02112 0.00000 0.02262 0.02273 2.66676 R3 2.60369 0.02832 0.00000 -0.01166 -0.01160 2.59209 R4 2.07324 0.00556 0.00000 0.00428 0.00428 2.07753 R5 2.59927 0.02741 0.00000 -0.01177 -0.01170 2.58757 R6 2.05400 0.00612 0.00000 0.00409 0.00409 2.05809 R7 2.21146 -0.00383 0.00000 -0.02095 -0.02207 2.18940 R8 3.43843 0.04723 0.00000 0.11404 0.11397 3.55239 R9 2.73264 0.07479 0.00000 0.09227 0.09227 2.82491 R10 2.75673 0.07598 0.00000 0.12942 0.12847 2.88520 R11 1.54856 0.07324 0.00000 0.06305 0.06647 1.61502 R12 2.06400 0.00622 0.00000 0.00334 0.00334 2.06734 R13 2.09985 0.01179 0.00000 0.00012 -0.00033 2.09952 R14 3.43565 0.04522 0.00000 0.10753 0.10727 3.54291 R15 2.90992 0.05983 0.00000 0.08385 0.08415 2.99407 R16 2.93935 0.05996 0.00000 0.08834 0.08850 3.02785 R17 1.63454 0.07141 0.00000 0.08231 0.08286 1.71740 R18 2.08751 0.00441 0.00000 -0.00125 -0.00125 2.08625 R19 2.21100 -0.01607 0.00000 -0.04797 -0.04825 2.16275 R20 2.60098 0.02381 0.00000 -0.01445 -0.01456 2.58642 R21 2.08102 0.00293 0.00000 -0.00166 -0.00166 2.07936 R22 2.10130 0.00350 0.00000 -0.00292 -0.00305 2.09825 A1 2.01182 0.00480 0.00000 -0.00256 -0.00255 2.00927 A2 2.07454 0.00042 0.00000 -0.00085 -0.00084 2.07371 A3 2.19681 -0.00525 0.00000 0.00340 0.00338 2.20019 A4 2.01215 0.00550 0.00000 -0.00156 -0.00156 2.01059 A5 2.20075 -0.00631 0.00000 0.00119 0.00118 2.20193 A6 2.07024 0.00086 0.00000 0.00038 0.00039 2.07062 A7 2.08545 -0.00758 0.00000 0.00358 0.00338 2.08883 A8 2.03874 0.01704 0.00000 0.01988 0.02129 2.06003 A9 1.68480 0.02188 0.00000 0.00823 0.00748 1.69228 A10 2.34540 0.00512 0.00000 -0.03424 -0.03399 2.31141 A11 2.15364 -0.01182 0.00000 -0.02420 -0.02525 2.12839 A12 2.15097 -0.01382 0.00000 -0.01702 -0.01645 2.13452 A13 1.76104 -0.00049 0.00000 0.01701 0.01696 1.77800 A14 2.08357 -0.00710 0.00000 0.00260 0.00262 2.08619 A15 2.17138 0.00703 0.00000 0.00040 0.00047 2.17185 A16 1.69987 0.01874 0.00000 0.00769 0.00733 1.70720 A17 2.31509 0.00964 0.00000 -0.01501 -0.01474 2.30035 A18 2.02416 -0.00179 0.00000 -0.00291 -0.00296 2.02120 A19 2.07663 -0.01014 0.00000 -0.01247 -0.01224 2.06438 A20 1.75781 -0.00256 0.00000 0.00416 0.00390 1.76171 A21 1.55831 0.01812 0.00000 0.01553 0.01496 1.57327 A22 2.09051 -0.01946 0.00000 -0.01642 -0.01560 2.07491 A23 2.18781 0.00531 0.00000 -0.01981 -0.01997 2.16784 A24 1.82868 -0.00859 0.00000 0.01195 0.01266 1.84134 A25 1.85842 0.01400 0.00000 0.01515 0.01574 1.87416 A26 2.12317 -0.00265 0.00000 -0.00381 -0.00365 2.11952 A27 2.29826 -0.01039 0.00000 -0.01171 -0.01255 2.28572 A28 1.98726 -0.00618 0.00000 -0.00555 -0.00551 1.98175 A29 1.65593 0.00946 0.00000 0.00546 0.00528 1.66122 A30 1.80720 -0.00610 0.00000 0.00321 0.00311 1.81032 A31 2.21023 0.00623 0.00000 -0.01171 -0.01161 2.19862 A32 2.12723 -0.00276 0.00000 -0.00201 -0.00195 2.12529 A33 2.17614 -0.00433 0.00000 -0.00244 -0.00256 2.17358 A34 1.97957 0.00739 0.00000 0.00439 0.00444 1.98401 D1 -0.02062 -0.00101 0.00000 -0.00022 -0.00004 -0.02066 D2 3.11043 0.00389 0.00000 0.00114 0.00138 3.11181 D3 3.11468 -0.00659 0.00000 -0.00105 -0.00089 3.11380 D4 -0.03746 -0.00169 0.00000 0.00030 0.00054 -0.03692 D5 -0.02744 -0.00366 0.00000 0.00434 0.00443 -0.02301 D6 -3.06176 0.02060 0.00000 0.01330 0.01171 -3.05004 D7 2.31681 -0.00800 0.00000 -0.00869 -0.00866 2.30815 D8 2.57347 -0.01275 0.00000 -0.02676 -0.02490 2.54857 D9 3.12065 0.00209 0.00000 0.00520 0.00531 3.12596 D10 0.08633 0.02635 0.00000 0.01416 0.01259 0.09892 D11 -0.81829 -0.00225 0.00000 -0.00783 -0.00778 -0.82606 D12 -0.56162 -0.00700 0.00000 -0.02590 -0.02402 -0.58565 D13 -3.11973 -0.00091 0.00000 -0.00433 -0.00435 -3.12408 D14 -0.07905 -0.02417 0.00000 -0.00337 -0.00291 -0.08196 D15 0.90622 0.00119 0.00000 0.00394 0.00391 0.91013 D16 0.65088 0.00094 0.00000 0.01212 0.01175 0.66263 D17 0.01100 0.00416 0.00000 -0.00294 -0.00290 0.00810 D18 3.05168 -0.01911 0.00000 -0.00198 -0.00145 3.05022 D19 -2.24624 0.00625 0.00000 0.00532 0.00537 -2.24087 D20 -2.50157 0.00600 0.00000 0.01350 0.01321 -2.48837 D21 -1.48146 -0.00184 0.00000 0.00060 0.00092 -1.48054 D22 0.72962 -0.00030 0.00000 0.00013 0.00047 0.73010 D23 0.82009 -0.00125 0.00000 0.00110 0.00081 0.82089 D24 3.03117 0.00029 0.00000 0.00064 0.00035 3.03153 D25 -0.78736 0.00097 0.00000 0.00387 0.00380 -0.78357 D26 1.44884 0.00083 0.00000 0.00240 0.00229 1.45113 D27 -3.04931 0.00110 0.00000 0.00194 0.00205 -3.04726 D28 -0.81311 0.00096 0.00000 0.00046 0.00054 -0.81257 D29 0.03106 -0.00183 0.00000 -0.00391 -0.00397 0.02710 D30 0.69698 -0.01007 0.00000 -0.02633 -0.02579 0.67119 D31 -1.93454 -0.00763 0.00000 -0.00525 -0.00515 -1.93969 D32 1.18183 0.00783 0.00000 -0.00813 -0.00832 1.17351 D33 -0.67267 0.01350 0.00000 0.02627 0.02487 -0.64780 D34 -0.00675 0.00526 0.00000 0.00385 0.00304 -0.00370 D35 -2.63827 0.00770 0.00000 0.02493 0.02369 -2.61459 D36 0.47810 0.02317 0.00000 0.02205 0.02052 0.49862 D37 1.94428 0.00532 0.00000 0.00116 0.00112 1.94541 D38 2.61020 -0.00292 0.00000 -0.02126 -0.02070 2.58950 D39 -0.02132 -0.00048 0.00000 -0.00018 -0.00006 -0.02138 D40 3.09505 0.01499 0.00000 -0.00306 -0.00323 3.09182 D41 -1.09700 -0.00986 0.00000 0.00600 0.00679 -1.09021 D42 -0.43107 -0.01810 0.00000 -0.01642 -0.01504 -0.44611 D43 -3.06260 -0.01566 0.00000 0.00466 0.00560 -3.05700 D44 0.05377 -0.00020 0.00000 0.00178 0.00244 0.05621 Item Value Threshold Converged? Maximum Force 0.075983 0.000450 NO RMS Force 0.021048 0.000300 NO Maximum Displacement 0.072140 0.001800 NO RMS Displacement 0.024426 0.001200 NO Predicted change in Energy=-5.154372D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073278 -0.108387 0.083600 2 1 0 0.062207 -0.148363 1.182367 3 6 0 1.356933 -0.090276 -0.502366 4 1 0 2.195904 -0.097681 0.208062 5 6 0 -1.121794 -0.072992 -0.588742 6 1 0 -2.056075 -0.106651 -0.030075 7 1 0 -1.097242 -0.124569 -1.745912 8 6 0 1.632754 -0.075086 -1.843494 9 1 0 2.673710 -0.078356 -2.179964 10 1 0 0.865593 -0.150241 -2.643606 11 1 0 -0.993995 2.072601 -0.966877 12 6 0 -0.692031 1.347454 -1.742628 13 1 0 -1.545975 0.594178 -1.857451 14 6 0 0.553269 1.385313 -2.309250 15 1 0 1.293965 2.149515 -2.029722 16 1 0 0.926278 0.655931 -3.058737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099550 0.000000 3 C 1.411189 2.125562 0.000000 4 H 2.126299 2.346167 1.099379 0.000000 5 C 1.371675 2.131752 2.480292 3.412129 0.000000 6 H 2.132386 2.441081 3.445570 4.258652 1.089093 7 H 2.171979 3.149556 2.751465 3.829301 1.158579 8 C 2.479267 3.409959 1.369281 2.127564 3.026870 9 H 3.447734 4.257947 2.132693 2.435434 4.115564 10 H 2.840276 3.909412 2.197708 3.147141 2.859745 11 H 2.645616 3.266112 3.228106 4.033120 2.182404 12 C 2.457698 3.370747 2.793487 3.772767 1.879844 13 H 2.623596 3.518253 3.275913 4.329742 1.494880 14 C 2.861340 3.845087 2.467401 3.351772 2.809384 15 H 3.324805 4.137026 2.711724 3.297129 3.584948 16 H 3.344559 4.402325 2.697651 3.584948 3.290411 6 7 8 9 10 6 H 0.000000 7 H 1.965649 0.000000 8 C 4.110589 2.732188 0.000000 9 H 5.195545 3.796132 1.093989 0.000000 10 H 3.920279 2.158527 1.111019 1.867998 0.000000 11 H 2.598990 2.333477 3.504401 4.421567 3.348211 12 C 2.628283 1.526780 2.727347 3.681360 2.341164 13 H 2.022539 0.854634 3.248450 4.285098 2.643457 14 C 3.772171 2.306791 1.874829 2.579789 1.602270 15 H 4.506844 3.312081 2.257943 2.624819 2.418519 16 H 4.318420 2.535217 1.584396 2.089244 0.908807 11 12 13 14 15 11 H 0.000000 12 C 1.103998 0.000000 13 H 1.812054 1.144477 0.000000 14 C 2.160638 1.368674 2.288416 0.000000 15 H 2.523949 2.160997 3.242531 1.100350 0.000000 16 H 3.173371 2.197560 2.749353 1.110344 1.850637 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 0.820614 1.104879 0.188806 2 1 0 1.355799 1.898100 0.730459 3 6 0 -0.585839 1.220314 0.193183 4 1 0 -0.983338 2.078008 0.754423 5 6 0 1.547126 0.108513 -0.411969 6 1 0 2.634894 0.129428 -0.362515 7 1 0 0.977539 -0.667964 -1.056143 8 6 0 -1.467325 0.381479 -0.434726 9 1 0 -2.540788 0.583184 -0.373047 10 1 0 -1.170821 -0.462173 -1.094043 11 1 0 1.132213 -1.329722 1.176180 12 6 0 0.539338 -1.336026 0.244907 13 1 0 1.277083 -1.345517 -0.630005 14 6 0 -0.825378 -1.234331 0.266733 15 1 0 -1.385948 -1.162461 1.210854 16 1 0 -1.467848 -1.189853 -0.637766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8776851 4.2745183 2.6089045 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 130.9632051681 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= 0.701D+00 DiagD=T ESCF= 17.361299 Diff= 0.130D+02 RMSDP= 0.243D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 11.819957 Diff=-0.554D+01 RMSDP= 0.672D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 11.404579 Diff=-0.415D+00 RMSDP= 0.427D-02. It= 4 PL= 0.630D-02 DiagD=F ESCF= 11.305275 Diff=-0.993D-01 RMSDP= 0.129D-02. It= 5 PL= 0.422D-02 DiagD=F ESCF= 11.324871 Diff= 0.196D-01 RMSDP= 0.965D-03. 3-point extrapolation. It= 6 PL= 0.288D-02 DiagD=F ESCF= 11.320156 Diff=-0.471D-02 RMSDP= 0.197D-02. It= 7 PL= 0.983D-02 DiagD=F ESCF= 11.316394 Diff=-0.376D-02 RMSDP= 0.116D-02. It= 8 PL= 0.344D-02 DiagD=F ESCF= 11.323457 Diff= 0.706D-02 RMSDP= 0.899D-03. It= 9 PL= 0.242D-02 DiagD=F ESCF= 11.319415 Diff=-0.404D-02 RMSDP= 0.212D-02. It= 10 PL= 0.454D-03 DiagD=F ESCF= 11.305383 Diff=-0.140D-01 RMSDP= 0.262D-03. It= 11 PL= 0.378D-03 DiagD=F ESCF= 11.313483 Diff= 0.810D-02 RMSDP= 0.202D-03. 3-point extrapolation. It= 12 PL= 0.319D-03 DiagD=F ESCF= 11.313279 Diff=-0.203D-03 RMSDP= 0.674D-03. It= 13 PL= 0.150D-02 DiagD=F ESCF= 11.313224 Diff=-0.553D-04 RMSDP= 0.219D-03. It= 14 PL= 0.347D-03 DiagD=F ESCF= 11.313343 Diff= 0.119D-03 RMSDP= 0.174D-03. It= 15 PL= 0.293D-03 DiagD=F ESCF= 11.313193 Diff=-0.150D-03 RMSDP= 0.638D-03. It= 16 PL= 0.418D-04 DiagD=F ESCF= 11.312057 Diff=-0.114D-02 RMSDP= 0.847D-05. It= 17 PL= 0.389D-04 DiagD=F ESCF= 11.312944 Diff= 0.887D-03 RMSDP= 0.471D-05. It= 18 PL= 0.207D-04 DiagD=F ESCF= 11.312944 Diff=-0.128D-06 RMSDP= 0.613D-05. It= 19 PL= 0.401D-05 DiagD=F ESCF= 11.312943 Diff=-0.141D-06 RMSDP= 0.119D-05. It= 20 PL= 0.294D-05 DiagD=F ESCF= 11.312943 Diff= 0.576D-07 RMSDP= 0.913D-06. 3-point extrapolation. It= 21 PL= 0.222D-05 DiagD=F ESCF= 11.312943 Diff=-0.414D-08 RMSDP= 0.256D-05. It= 22 PL= 0.903D-05 DiagD=F ESCF= 11.312943 Diff=-0.158D-08 RMSDP= 0.102D-05. It= 23 PL= 0.245D-05 DiagD=F ESCF= 11.312943 Diff= 0.327D-08 RMSDP= 0.800D-06. It= 24 PL= 0.186D-05 DiagD=F ESCF= 11.312943 Diff=-0.316D-08 RMSDP= 0.249D-05. It= 25 PL= 0.426D-06 DiagD=F ESCF= 11.312943 Diff=-0.179D-07 RMSDP= 0.117D-06. It= 26 PL= 0.255D-06 DiagD=F ESCF= 11.312943 Diff= 0.128D-07 RMSDP= 0.846D-07. Energy= 0.415751156583 NIter= 27. Dipole moment= 0.015909 -0.171593 -0.249463 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022835041 -0.018545379 0.010922614 2 1 -0.001433098 0.003513219 0.004041356 3 6 -0.010131770 -0.023060749 0.025102823 4 1 0.003863737 0.002774660 0.001423392 5 6 0.035362699 -0.054226584 0.048545979 6 1 -0.006451114 0.004521013 -0.001420685 7 1 0.014630860 -0.139442046 0.027349665 8 6 0.028122567 -0.034204817 0.048964897 9 1 0.004418344 0.003458950 -0.001533627 10 1 0.004738431 -0.125853618 0.016432689 11 1 0.004073232 0.016113412 -0.008524966 12 6 -0.010705742 0.091357176 0.000789505 13 1 -0.052015457 0.104286528 -0.084193073 14 6 -0.003982835 0.069922682 0.002267828 15 1 -0.006811027 0.010902958 -0.003249875 16 1 -0.026513869 0.088482595 -0.086918521 ------------------------------------------------------------------- Cartesian Forces: Max 0.139442046 RMS 0.045757409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068044511 RMS 0.018404249 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.14602 -0.00680 -0.00044 0.00859 0.00890 Eigenvalues --- 0.01069 0.01561 0.01860 0.02406 0.02989 Eigenvalues --- 0.03605 0.03803 0.04401 0.04586 0.05296 Eigenvalues --- 0.05813 0.06089 0.06262 0.08133 0.08343 Eigenvalues --- 0.10569 0.11076 0.11855 0.12368 0.15010 Eigenvalues --- 0.17026 0.21242 0.23242 0.25258 0.26362 Eigenvalues --- 0.29107 0.30462 0.32938 0.37584 0.37655 Eigenvalues --- 0.40284 0.41278 0.41935 0.42158 0.75081 Eigenvalues --- 0.79562 0.881911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00091 0.15377 -0.11609 -0.00061 -0.11889 R6 R7 R8 R9 R10 1 -0.00725 0.01742 0.41268 0.02125 -0.00736 R11 R12 R13 R14 R15 1 0.07548 -0.00571 -0.01770 0.43990 0.04342 R16 R17 R18 R19 R20 1 0.02867 -0.02660 -0.00365 0.02948 -0.16388 R21 R22 A1 A2 A3 1 -0.00509 -0.01363 -0.05738 0.00990 0.04781 A4 A5 A6 A7 A8 1 -0.05884 0.05181 0.00664 0.04879 -0.12283 A9 A10 A11 A12 A13 1 -0.04720 -0.09001 0.08988 0.01704 -0.01007 A14 A15 A16 A17 A18 1 0.04243 -0.05971 -0.03568 -0.08856 0.03207 A19 A20 A21 A22 A23 1 0.01324 -0.00620 -0.04712 0.02902 -0.09026 A24 A25 A26 A27 A28 1 0.03261 -0.16068 -0.00202 0.15018 -0.02497 A29 A30 A31 A32 A33 1 -0.02794 0.02511 -0.09315 0.00237 0.11740 A34 D1 D2 D3 D4 1 -0.12481 0.00082 -0.04977 0.05637 0.00578 D5 D6 D7 D8 D9 1 0.03816 -0.11998 0.05328 -0.08773 -0.01899 D10 D11 D12 D13 D14 1 -0.17714 -0.00388 -0.14489 0.01463 0.20271 D15 D16 D17 D18 D19 1 0.00032 0.12386 -0.03782 0.15025 -0.05214 D20 D21 D22 D23 D24 1 0.07141 -0.00819 -0.03114 0.02686 0.00392 D25 D26 D27 D28 D29 1 0.03301 0.00698 -0.00125 -0.02728 -0.00042 D30 D31 D32 D33 D34 1 -0.07768 0.05785 -0.17648 0.07974 0.00248 D35 D36 D37 D38 D39 1 0.13801 -0.09633 -0.04448 -0.12174 0.01379 D40 D41 D42 D43 D44 1 -0.22054 0.14017 0.06291 0.19845 -0.03589 RFO step: Lambda0=7.579742884D-04 Lambda=-1.40935528D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.02373746 RMS(Int)= 0.00090822 Iteration 2 RMS(Cart)= 0.00057072 RMS(Int)= 0.00057058 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00057058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07785 0.00393 0.00000 0.00358 0.00358 2.08143 R2 2.66676 -0.01759 0.00000 -0.00913 -0.00909 2.65767 R3 2.59209 0.01673 0.00000 0.00081 0.00084 2.59293 R4 2.07753 0.00385 0.00000 0.00359 0.00359 2.08112 R5 2.58757 0.01640 0.00000 0.00219 0.00221 2.58978 R6 2.05809 0.00467 0.00000 0.00444 0.00444 2.06253 R7 2.18940 -0.00580 0.00000 -0.03373 -0.03411 2.15529 R8 3.55239 0.04942 0.00000 0.06292 0.06316 3.61555 R9 2.82491 0.06804 0.00000 0.12614 0.12564 2.95055 R10 2.88520 0.06635 0.00000 0.10470 0.10288 2.98808 R11 1.61502 0.06659 0.00000 0.07428 0.07737 1.69240 R12 2.06734 0.00467 0.00000 0.00368 0.00368 2.07102 R13 2.09952 0.00880 0.00000 0.00327 0.00313 2.10265 R14 3.54291 0.04686 0.00000 0.05442 0.05428 3.59720 R15 2.99407 0.05450 0.00000 0.09079 0.09099 3.08506 R16 3.02785 0.05348 0.00000 0.09172 0.09128 3.11913 R17 1.71740 0.06171 0.00000 0.09591 0.09670 1.81410 R18 2.08625 0.00348 0.00000 -0.00117 -0.00117 2.08508 R19 2.16275 -0.01013 0.00000 -0.01807 -0.01750 2.14525 R20 2.58642 0.01064 0.00000 0.00343 0.00338 2.58980 R21 2.07936 0.00216 0.00000 -0.00109 -0.00109 2.07827 R22 2.09825 0.00260 0.00000 0.00125 0.00143 2.09967 A1 2.00927 0.00323 0.00000 0.00755 0.00753 2.01680 A2 2.07371 0.00029 0.00000 -0.00108 -0.00110 2.07261 A3 2.20019 -0.00354 0.00000 -0.00654 -0.00655 2.19364 A4 2.01059 0.00378 0.00000 0.00720 0.00718 2.01777 A5 2.20193 -0.00449 0.00000 -0.00544 -0.00544 2.19649 A6 2.07062 0.00074 0.00000 -0.00168 -0.00170 2.06892 A7 2.08883 -0.00547 0.00000 -0.00337 -0.00339 2.08544 A8 2.06003 0.01346 0.00000 0.02746 0.02856 2.08860 A9 1.69228 0.01727 0.00000 0.02253 0.02224 1.71452 A10 2.31141 0.00340 0.00000 -0.00411 -0.00445 2.30695 A11 2.12839 -0.00969 0.00000 -0.02622 -0.02736 2.10103 A12 2.13452 -0.01178 0.00000 -0.02349 -0.02321 2.11131 A13 1.77800 -0.00054 0.00000 0.00836 0.00888 1.78689 A14 2.08619 -0.00492 0.00000 -0.00337 -0.00338 2.08280 A15 2.17185 0.00491 0.00000 0.00804 0.00797 2.17982 A16 1.70720 0.01511 0.00000 0.01700 0.01695 1.72415 A17 2.30035 0.00625 0.00000 0.00065 0.00066 2.30101 A18 2.02120 -0.00129 0.00000 -0.00694 -0.00716 2.01404 A19 2.06438 -0.00881 0.00000 -0.01642 -0.01630 2.04809 A20 1.76171 -0.00179 0.00000 0.00421 0.00421 1.76592 A21 1.57327 0.01532 0.00000 0.02594 0.02559 1.59886 A22 2.07491 -0.01601 0.00000 -0.02497 -0.02443 2.05048 A23 2.16784 0.00277 0.00000 -0.00207 -0.00254 2.16530 A24 1.84134 -0.00620 0.00000 -0.00352 -0.00256 1.83879 A25 1.87416 0.01243 0.00000 0.04667 0.04752 1.92168 A26 2.11952 -0.00216 0.00000 -0.00081 -0.00057 2.11895 A27 2.28572 -0.00952 0.00000 -0.04345 -0.04491 2.24081 A28 1.98175 -0.00545 0.00000 -0.00280 -0.00277 1.97898 A29 1.66122 0.00813 0.00000 0.01341 0.01345 1.67467 A30 1.81032 -0.00450 0.00000 -0.00211 -0.00164 1.80867 A31 2.19862 0.00393 0.00000 0.00477 0.00462 2.20324 A32 2.12529 -0.00226 0.00000 -0.00235 -0.00240 2.12289 A33 2.17358 -0.00365 0.00000 -0.02238 -0.02292 2.15066 A34 1.98401 0.00614 0.00000 0.02552 0.02560 2.00961 D1 -0.02066 -0.00065 0.00000 -0.00108 -0.00098 -0.02164 D2 3.11181 0.00324 0.00000 0.00929 0.00951 3.12132 D3 3.11380 -0.00485 0.00000 -0.01192 -0.01191 3.10189 D4 -0.03692 -0.00096 0.00000 -0.00154 -0.00142 -0.03834 D5 -0.02301 -0.00242 0.00000 -0.00309 -0.00299 -0.02599 D6 -3.05004 0.01459 0.00000 0.01913 0.01850 -3.03155 D7 2.30815 -0.00665 0.00000 -0.01693 -0.01676 2.29140 D8 2.54857 -0.00966 0.00000 0.00165 0.00233 2.55090 D9 3.12596 0.00191 0.00000 0.00807 0.00823 3.13419 D10 0.09892 0.01892 0.00000 0.03030 0.02971 0.12864 D11 -0.82606 -0.00232 0.00000 -0.00576 -0.00554 -0.83160 D12 -0.58565 -0.00533 0.00000 0.01281 0.01354 -0.57210 D13 -3.12408 -0.00102 0.00000 -0.00707 -0.00713 -3.13121 D14 -0.08196 -0.01755 0.00000 -0.03606 -0.03594 -0.11790 D15 0.91013 0.00098 0.00000 0.00236 0.00222 0.91235 D16 0.66263 0.00120 0.00000 -0.01149 -0.01156 0.65107 D17 0.00810 0.00301 0.00000 0.00367 0.00368 0.01178 D18 3.05022 -0.01352 0.00000 -0.02532 -0.02513 3.02509 D19 -2.24087 0.00501 0.00000 0.01309 0.01302 -2.22785 D20 -2.48837 0.00523 0.00000 -0.00075 -0.00076 -2.48913 D21 -1.48054 -0.00152 0.00000 -0.00350 -0.00335 -1.48389 D22 0.73010 -0.00021 0.00000 0.00308 0.00311 0.73321 D23 0.82089 -0.00118 0.00000 -0.00376 -0.00395 0.81694 D24 3.03153 0.00013 0.00000 0.00282 0.00251 3.03404 D25 -0.78357 0.00139 0.00000 0.00089 0.00083 -0.78273 D26 1.45113 0.00131 0.00000 0.00520 0.00516 1.45629 D27 -3.04726 0.00099 0.00000 0.00169 0.00176 -3.04550 D28 -0.81257 0.00091 0.00000 0.00601 0.00609 -0.80648 D29 0.02710 -0.00178 0.00000 -0.00305 -0.00292 0.02418 D30 0.67119 -0.00997 0.00000 -0.01535 -0.01487 0.65632 D31 -1.93969 -0.00673 0.00000 -0.01753 -0.01743 -1.95713 D32 1.17351 0.00424 0.00000 0.01904 0.01876 1.19227 D33 -0.64780 0.01273 0.00000 0.02294 0.02198 -0.62582 D34 -0.00370 0.00454 0.00000 0.01064 0.01003 0.00632 D35 -2.61459 0.00778 0.00000 0.00847 0.00747 -2.60712 D36 0.49862 0.01875 0.00000 0.04503 0.04366 0.54228 D37 1.94541 0.00468 0.00000 0.01199 0.01213 1.95754 D38 2.58950 -0.00352 0.00000 -0.00030 0.00018 2.58968 D39 -0.02138 -0.00028 0.00000 -0.00248 -0.00238 -0.02376 D40 3.09182 0.01070 0.00000 0.03409 0.03381 3.12563 D41 -1.09021 -0.00666 0.00000 -0.02456 -0.02374 -1.11395 D42 -0.44611 -0.01486 0.00000 -0.03686 -0.03569 -0.48181 D43 -3.05700 -0.01162 0.00000 -0.03903 -0.03825 -3.09525 D44 0.05621 -0.00065 0.00000 -0.00247 -0.00206 0.05415 Item Value Threshold Converged? Maximum Force 0.068045 0.000450 NO RMS Force 0.018404 0.000300 NO Maximum Displacement 0.104825 0.001800 NO RMS Displacement 0.023945 0.001200 NO Predicted change in Energy=-4.864514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084193 -0.128750 0.096968 2 1 0 0.064820 -0.168517 1.197526 3 6 0 1.363475 -0.108038 -0.486909 4 1 0 2.208935 -0.112299 0.218778 5 6 0 -1.106787 -0.083670 -0.582915 6 1 0 -2.044877 -0.112686 -0.025783 7 1 0 -1.109781 -0.151063 -1.721448 8 6 0 1.632184 -0.082099 -1.830508 9 1 0 2.674313 -0.077561 -2.169664 10 1 0 0.869198 -0.181451 -2.634267 11 1 0 -1.004243 2.112257 -0.987729 12 6 0 -0.700320 1.375937 -1.751212 13 1 0 -1.528842 0.616913 -1.912922 14 6 0 0.548398 1.405881 -2.315110 15 1 0 1.285070 2.176390 -2.044690 16 1 0 0.891042 0.671145 -3.074911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101446 0.000000 3 C 1.406379 2.127788 0.000000 4 H 2.128295 2.357613 1.101279 0.000000 5 C 1.372117 2.133033 2.472247 3.411385 0.000000 6 H 2.132667 2.439349 3.439407 4.260837 1.091445 7 H 2.175479 3.146490 2.764585 3.844458 1.140529 8 C 2.472572 3.410731 1.370451 2.129115 3.009726 9 H 3.442232 4.260950 2.133282 2.433607 4.100552 10 H 2.842297 3.915332 2.204733 3.152705 2.849933 11 H 2.717236 3.334691 3.284299 4.090088 2.235281 12 C 2.509046 3.415528 2.838995 3.815688 1.913265 13 H 2.682825 3.582114 3.305233 4.364273 1.561366 14 C 2.896325 3.879586 2.509706 3.388635 2.821152 15 H 3.367859 4.183248 2.766124 3.348867 3.600782 16 H 3.369221 4.431861 2.743734 3.633045 3.281936 6 7 8 9 10 6 H 0.000000 7 H 1.936790 0.000000 8 C 4.096187 2.744999 0.000000 9 H 5.183456 3.811255 1.095939 0.000000 10 H 3.911617 2.179568 1.112676 1.866840 0.000000 11 H 2.637921 2.381616 3.532170 4.441177 3.388505 12 C 2.645928 1.581225 2.751860 3.698095 2.380888 13 H 2.088037 0.895579 3.238440 4.267871 2.628368 14 C 3.777848 2.350758 1.903554 2.596396 1.650575 15 H 4.517123 3.355120 2.295024 2.650643 2.465758 16 H 4.304787 2.551701 1.632546 2.135436 0.959981 11 12 13 14 15 11 H 0.000000 12 C 1.103378 0.000000 13 H 1.835004 1.135216 0.000000 14 C 2.161389 1.370465 2.258130 0.000000 15 H 2.522347 2.160700 3.219849 1.099771 0.000000 16 H 3.166266 2.186629 2.684958 1.111099 1.866112 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 0.831528 1.114847 0.193888 2 1 0 1.383301 1.893045 0.744468 3 6 0 -0.568815 1.244867 0.199868 4 1 0 -0.965192 2.098392 0.771879 5 6 0 1.539309 0.107811 -0.412438 6 1 0 2.629453 0.109953 -0.359212 7 1 0 0.995673 -0.644183 -1.075592 8 6 0 -1.454862 0.412712 -0.433043 9 1 0 -2.528800 0.620452 -0.365340 10 1 0 -1.171154 -0.413521 -1.122170 11 1 0 1.110985 -1.401938 1.179316 12 6 0 0.524420 -1.374805 0.245159 13 1 0 1.218819 -1.401332 -0.652516 14 6 0 -0.840185 -1.249349 0.262116 15 1 0 -1.402585 -1.193345 1.205549 16 1 0 -1.458869 -1.204021 -0.659684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7105167 4.2960784 2.5736094 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 130.1381704617 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= 0.700D+00 DiagD=T ESCF= 15.898997 Diff= 0.116D+02 RMSDP= 0.243D+00. It= 2 PL= 0.489D-01 DiagD=T ESCF= 10.448092 Diff=-0.545D+01 RMSDP= 0.634D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 10.059098 Diff=-0.389D+00 RMSDP= 0.341D-02. It= 4 PL= 0.399D-02 DiagD=F ESCF= 9.987278 Diff=-0.718D-01 RMSDP= 0.681D-03. It= 5 PL= 0.244D-02 DiagD=F ESCF= 10.005522 Diff= 0.182D-01 RMSDP= 0.446D-03. It= 6 PL= 0.152D-02 DiagD=F ESCF= 10.004456 Diff=-0.107D-02 RMSDP= 0.700D-03. It= 7 PL= 0.313D-03 DiagD=F ESCF= 10.002725 Diff=-0.173D-02 RMSDP= 0.149D-03. It= 8 PL= 0.250D-03 DiagD=F ESCF= 10.003419 Diff= 0.694D-03 RMSDP= 0.116D-03. 3-point extrapolation. It= 9 PL= 0.196D-03 DiagD=F ESCF= 10.003352 Diff=-0.670D-04 RMSDP= 0.379D-03. It= 10 PL= 0.905D-03 DiagD=F ESCF= 10.003333 Diff=-0.188D-04 RMSDP= 0.127D-03. It= 11 PL= 0.214D-03 DiagD=F ESCF= 10.003373 Diff= 0.403D-04 RMSDP= 0.996D-04. It= 12 PL= 0.169D-03 DiagD=F ESCF= 10.003324 Diff=-0.492D-04 RMSDP= 0.350D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 10.002980 Diff=-0.344D-03 RMSDP= 0.332D-05. It= 14 PL= 0.934D-05 DiagD=F ESCF= 10.003247 Diff= 0.266D-03 RMSDP= 0.187D-05. It= 15 PL= 0.591D-05 DiagD=F ESCF= 10.003247 Diff=-0.194D-07 RMSDP= 0.270D-05. It= 16 PL= 0.132D-05 DiagD=F ESCF= 10.003247 Diff=-0.260D-07 RMSDP= 0.495D-06. It= 17 PL= 0.936D-06 DiagD=F ESCF= 10.003247 Diff= 0.113D-07 RMSDP= 0.375D-06. 3-point extrapolation. It= 18 PL= 0.625D-06 DiagD=F ESCF= 10.003247 Diff=-0.700D-09 RMSDP= 0.993D-06. It= 19 PL= 0.254D-05 DiagD=F ESCF= 10.003247 Diff=-0.299D-09 RMSDP= 0.424D-06. It= 20 PL= 0.707D-06 DiagD=F ESCF= 10.003247 Diff= 0.605D-09 RMSDP= 0.329D-06. It= 21 PL= 0.567D-06 DiagD=F ESCF= 10.003247 Diff=-0.535D-09 RMSDP= 0.890D-06. It= 22 PL= 0.174D-06 DiagD=F ESCF= 10.003247 Diff=-0.236D-08 RMSDP= 0.637D-07. Energy= 0.367619745983 NIter= 23. Dipole moment= -0.000855 -0.153394 -0.219743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012062630 -0.014789265 0.008855731 2 1 -0.001226913 0.003245679 0.002666425 3 6 -0.003670055 -0.019280823 0.015613065 4 1 0.002723495 0.002672353 0.000739084 5 6 0.029733848 -0.048848851 0.048370507 6 1 -0.004974077 0.004791770 -0.001675183 7 1 0.010482121 -0.122505716 0.027636349 8 6 0.025472769 -0.032628093 0.044005496 9 1 0.002774780 0.003734059 -0.001332516 10 1 0.008321499 -0.107649567 0.017118703 11 1 0.002742508 0.011575137 -0.007874505 12 6 -0.003954180 0.079259091 -0.002136001 13 1 -0.040621604 0.093286294 -0.077038926 14 6 -0.008536228 0.061548624 0.001849921 15 1 -0.005520441 0.007976123 -0.003469137 16 1 -0.025810154 0.077613184 -0.073329013 ------------------------------------------------------------------- Cartesian Forces: Max 0.122505716 RMS 0.040078756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060326476 RMS 0.015685524 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.15050 -0.00298 -0.00021 0.00855 0.00914 Eigenvalues --- 0.01133 0.01559 0.01907 0.02384 0.02972 Eigenvalues --- 0.03589 0.03921 0.04419 0.04987 0.05253 Eigenvalues --- 0.05983 0.06125 0.06873 0.08051 0.08433 Eigenvalues --- 0.10659 0.11095 0.11862 0.12351 0.13602 Eigenvalues --- 0.17026 0.21116 0.23090 0.25217 0.26448 Eigenvalues --- 0.29095 0.30330 0.33041 0.37607 0.37660 Eigenvalues --- 0.40284 0.41280 0.41935 0.42162 0.75042 Eigenvalues --- 0.79557 0.881781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00041 0.15642 -0.11915 -0.00013 -0.12099 R6 R7 R8 R9 R10 1 -0.00627 0.00570 0.43595 0.06029 0.04288 R11 R12 R13 R14 R15 1 0.09657 -0.00510 -0.02245 0.46168 0.07596 R16 R17 R18 R19 R20 1 0.06616 0.00473 -0.00516 0.01446 -0.16478 R21 R22 A1 A2 A3 1 -0.00614 -0.01832 -0.05523 0.00994 0.04607 A4 A5 A6 A7 A8 1 -0.05689 0.05007 0.00687 0.04935 -0.11623 A9 A10 A11 A12 A13 1 -0.04241 -0.08689 0.08482 0.00982 -0.01244 A14 A15 A16 A17 A18 1 0.04316 -0.05635 -0.03265 -0.08748 0.03150 A19 A20 A21 A22 A23 1 0.00753 -0.00613 -0.04143 0.02313 -0.08705 A24 A25 A26 A27 A28 1 0.02660 -0.14870 -0.00143 0.14187 -0.02355 A29 A30 A31 A32 A33 1 -0.02642 0.02229 -0.09128 0.00419 0.11085 A34 D1 D2 D3 D4 1 -0.11371 -0.00014 -0.04677 0.05148 0.00485 D5 D6 D7 D8 D9 1 0.03803 -0.11820 0.04854 -0.08564 -0.01449 D10 D11 D12 D13 D14 1 -0.17073 -0.00398 -0.13816 0.01020 0.19238 D15 D16 D17 D18 D19 1 0.00001 0.11580 -0.03762 0.14456 -0.04781 D20 D21 D22 D23 D24 1 0.06798 -0.01019 -0.02989 0.02527 0.00557 D25 D26 D27 D28 D29 1 0.03323 0.01032 -0.00106 -0.02397 -0.00162 D30 D31 D32 D33 D34 1 -0.08141 0.05221 -0.16522 0.08365 0.00385 D35 D36 D37 D38 D39 1 0.13747 -0.07996 -0.04156 -0.12136 0.01226 D40 D41 D42 D43 D44 1 -0.20517 0.12969 0.04990 0.18351 -0.03391 RFO step: Lambda0=5.475147248D-03 Lambda=-1.14010900D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.02194232 RMS(Int)= 0.00081678 Iteration 2 RMS(Cart)= 0.00056566 RMS(Int)= 0.00049404 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00049404 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08143 0.00257 0.00000 0.00193 0.00193 2.08336 R2 2.65767 -0.00970 0.00000 -0.01331 -0.01325 2.64442 R3 2.59293 0.01035 0.00000 0.01004 0.01013 2.60305 R4 2.08112 0.00255 0.00000 0.00181 0.00181 2.08292 R5 2.58978 0.01036 0.00000 0.01102 0.01101 2.60079 R6 2.06253 0.00329 0.00000 0.00368 0.00368 2.06621 R7 2.15529 -0.00330 0.00000 -0.01379 -0.01342 2.14187 R8 3.61555 0.04353 0.00000 0.02376 0.02397 3.63952 R9 2.95055 0.05798 0.00000 0.10110 0.10068 3.05124 R10 2.98808 0.05687 0.00000 0.11021 0.10810 3.09618 R11 1.69240 0.06033 0.00000 0.08546 0.08782 1.78022 R12 2.07102 0.00307 0.00000 0.00278 0.00278 2.07380 R13 2.10265 0.00576 0.00000 0.00276 0.00283 2.10548 R14 3.59720 0.04068 0.00000 0.01557 0.01536 3.61255 R15 3.08506 0.04691 0.00000 0.08381 0.08407 3.16913 R16 3.11913 0.04583 0.00000 0.08110 0.08039 3.19952 R17 1.81410 0.05385 0.00000 0.10116 0.10196 1.91606 R18 2.08508 0.00152 0.00000 -0.00180 -0.00180 2.08328 R19 2.14525 -0.00880 0.00000 -0.02325 -0.02245 2.12280 R20 2.58980 0.00522 0.00000 0.01291 0.01284 2.60265 R21 2.07827 0.00104 0.00000 -0.00118 -0.00118 2.07709 R22 2.09967 0.00136 0.00000 0.00093 0.00126 2.10093 A1 2.01680 0.00270 0.00000 0.01079 0.01070 2.02749 A2 2.07261 0.00018 0.00000 -0.00271 -0.00279 2.06982 A3 2.19364 -0.00294 0.00000 -0.00833 -0.00827 2.18537 A4 2.01777 0.00302 0.00000 0.01157 0.01153 2.02930 A5 2.19649 -0.00350 0.00000 -0.01052 -0.01056 2.18593 A6 2.06892 0.00047 0.00000 -0.00107 -0.00111 2.06781 A7 2.08544 -0.00358 0.00000 -0.00571 -0.00575 2.07969 A8 2.08860 0.01019 0.00000 0.03444 0.03503 2.12363 A9 1.71452 0.01311 0.00000 0.02222 0.02209 1.73661 A10 2.30695 0.00137 0.00000 0.00095 0.00043 2.30738 A11 2.10103 -0.00811 0.00000 -0.03312 -0.03415 2.06688 A12 2.11131 -0.01006 0.00000 -0.02378 -0.02368 2.08763 A13 1.78689 -0.00026 0.00000 0.00644 0.00696 1.79384 A14 2.08280 -0.00342 0.00000 -0.00577 -0.00580 2.07701 A15 2.17982 0.00324 0.00000 0.01084 0.01058 2.19041 A16 1.72415 0.01166 0.00000 0.01961 0.01971 1.74386 A17 2.30101 0.00399 0.00000 0.00860 0.00834 2.30935 A18 2.01404 -0.00109 0.00000 -0.00924 -0.00961 2.00444 A19 2.04809 -0.00755 0.00000 -0.01759 -0.01760 2.03049 A20 1.76592 -0.00144 0.00000 0.00147 0.00165 1.76757 A21 1.59886 0.01151 0.00000 0.02592 0.02604 1.62490 A22 2.05048 -0.01198 0.00000 -0.01971 -0.01951 2.03097 A23 2.16530 0.00165 0.00000 0.00859 0.00787 2.17317 A24 1.83879 -0.00473 0.00000 -0.00417 -0.00301 1.83578 A25 1.92168 0.01008 0.00000 0.04649 0.04705 1.96872 A26 2.11895 -0.00102 0.00000 0.00068 0.00069 2.11964 A27 2.24081 -0.00859 0.00000 -0.04485 -0.04618 2.19463 A28 1.97898 -0.00420 0.00000 -0.00205 -0.00208 1.97689 A29 1.67467 0.00639 0.00000 0.01560 0.01586 1.69053 A30 1.80867 -0.00320 0.00000 -0.00452 -0.00383 1.80484 A31 2.20324 0.00226 0.00000 0.01155 0.01129 2.21453 A32 2.12289 -0.00143 0.00000 -0.00122 -0.00148 2.12141 A33 2.15066 -0.00354 0.00000 -0.02857 -0.02926 2.12140 A34 2.00961 0.00492 0.00000 0.02945 0.02925 2.03887 D1 -0.02164 -0.00028 0.00000 0.00009 0.00019 -0.02144 D2 3.12132 0.00340 0.00000 0.01696 0.01718 3.13850 D3 3.10189 -0.00396 0.00000 -0.01623 -0.01626 3.08563 D4 -0.03834 -0.00028 0.00000 0.00063 0.00073 -0.03761 D5 -0.02599 -0.00132 0.00000 -0.00368 -0.00361 -0.02960 D6 -3.03155 0.01184 0.00000 0.03549 0.03559 -2.99596 D7 2.29140 -0.00568 0.00000 -0.01995 -0.01994 2.27146 D8 2.55090 -0.00789 0.00000 0.00213 0.00226 2.55316 D9 3.13419 0.00244 0.00000 0.01299 0.01309 -3.13591 D10 0.12864 0.01560 0.00000 0.05216 0.05228 0.18092 D11 -0.83160 -0.00192 0.00000 -0.00327 -0.00325 -0.83485 D12 -0.57210 -0.00413 0.00000 0.01881 0.01895 -0.55315 D13 -3.13121 -0.00174 0.00000 -0.01117 -0.01120 3.14078 D14 -0.11790 -0.01428 0.00000 -0.05280 -0.05285 -0.17075 D15 0.91235 0.00060 0.00000 -0.00079 -0.00082 0.91152 D16 0.65107 0.00107 0.00000 -0.02031 -0.02024 0.63083 D17 0.01178 0.00203 0.00000 0.00613 0.00613 0.01791 D18 3.02509 -0.01051 0.00000 -0.03550 -0.03553 2.98956 D19 -2.22785 0.00437 0.00000 0.01651 0.01650 -2.21135 D20 -2.48913 0.00484 0.00000 -0.00302 -0.00291 -2.49204 D21 -1.48389 -0.00133 0.00000 -0.00594 -0.00581 -1.48970 D22 0.73321 0.00006 0.00000 0.00388 0.00391 0.73712 D23 0.81694 -0.00135 0.00000 -0.01043 -0.01060 0.80634 D24 3.03404 0.00003 0.00000 -0.00060 -0.00088 3.03316 D25 -0.78273 0.00082 0.00000 -0.00149 -0.00148 -0.78421 D26 1.45629 0.00117 0.00000 0.00596 0.00590 1.46219 D27 -3.04550 0.00066 0.00000 0.00134 0.00147 -3.04403 D28 -0.80648 0.00101 0.00000 0.00880 0.00885 -0.79763 D29 0.02418 -0.00112 0.00000 -0.00231 -0.00230 0.02187 D30 0.65632 -0.00840 0.00000 -0.00823 -0.00812 0.64820 D31 -1.95713 -0.00532 0.00000 -0.02130 -0.02147 -1.97859 D32 1.19227 0.00392 0.00000 0.03225 0.03163 1.22390 D33 -0.62582 0.01005 0.00000 0.00735 0.00704 -0.61878 D34 0.00632 0.00277 0.00000 0.00144 0.00122 0.00754 D35 -2.60712 0.00585 0.00000 -0.01163 -0.01213 -2.61925 D36 0.54228 0.01510 0.00000 0.04191 0.04097 0.58324 D37 1.95754 0.00414 0.00000 0.01805 0.01829 1.97583 D38 2.58968 -0.00315 0.00000 0.01214 0.01248 2.60216 D39 -0.02376 -0.00006 0.00000 -0.00094 -0.00087 -0.02464 D40 3.12563 0.00918 0.00000 0.05261 0.05222 -3.10533 D41 -1.11395 -0.00569 0.00000 -0.03021 -0.02938 -1.14333 D42 -0.48181 -0.01297 0.00000 -0.03613 -0.03519 -0.51700 D43 -3.09525 -0.00989 0.00000 -0.04920 -0.04854 3.13939 D44 0.05415 -0.00064 0.00000 0.00435 0.00455 0.05870 Item Value Threshold Converged? Maximum Force 0.060326 0.000450 NO RMS Force 0.015686 0.000300 NO Maximum Displacement 0.096876 0.001800 NO RMS Displacement 0.022130 0.001200 NO Predicted change in Energy=-3.844129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097077 -0.146396 0.110708 2 1 0 0.064726 -0.183149 1.212088 3 6 0 1.370595 -0.124156 -0.468854 4 1 0 2.224080 -0.124208 0.228631 5 6 0 -1.092011 -0.087208 -0.582118 6 1 0 -2.033663 -0.106433 -0.026755 7 1 0 -1.129014 -0.187589 -1.710487 8 6 0 1.627533 -0.082036 -1.820278 9 1 0 2.669767 -0.067048 -2.163539 10 1 0 0.870738 -0.214355 -2.627208 11 1 0 -1.014605 2.142734 -1.001188 12 6 0 -0.706026 1.394802 -1.749997 13 1 0 -1.507193 0.637080 -1.964186 14 6 0 0.550442 1.418329 -2.313541 15 1 0 1.282438 2.196272 -2.054482 16 1 0 0.851895 0.685754 -3.093590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102467 0.000000 3 C 1.399369 2.129398 0.000000 4 H 2.130385 2.373493 1.102236 0.000000 5 C 1.377477 2.136919 2.465486 3.413963 0.000000 6 H 2.135544 2.438002 3.432891 4.265433 1.093392 7 H 2.195848 3.156973 2.791723 3.873943 1.133429 8 C 2.464781 3.412892 1.376277 2.134403 2.988142 9 H 3.434709 4.265510 2.136134 2.434005 4.080720 10 H 2.845937 3.923114 2.217314 3.161562 2.837419 11 H 2.777097 3.387223 3.333369 4.140116 2.270298 12 C 2.546074 3.443535 2.874181 3.848101 1.925949 13 H 2.737281 3.637640 3.331240 4.394361 1.614646 14 C 2.920768 3.902654 2.540626 3.412202 2.821722 15 H 3.403119 4.220775 2.811828 3.388794 3.608344 16 H 3.395549 4.462453 2.795397 3.684574 3.268598 6 7 8 9 10 6 H 0.000000 7 H 1.913095 0.000000 8 C 4.076970 2.760751 0.000000 9 H 5.166203 3.827600 1.097407 0.000000 10 H 3.899943 2.200023 1.114173 1.863650 0.000000 11 H 2.654572 2.438565 3.549846 4.450707 3.428459 12 C 2.643083 1.638426 2.762515 3.701891 2.417658 13 H 2.140940 0.942053 3.219370 4.240581 2.611340 14 C 3.772517 2.400670 1.911682 2.592370 1.693114 15 H 4.517815 3.408258 2.316167 2.656914 2.511700 16 H 4.284797 2.568988 1.677033 2.176319 1.013935 11 12 13 14 15 11 H 0.000000 12 C 1.102424 0.000000 13 H 1.853915 1.123337 0.000000 14 C 2.167119 1.377261 2.228510 0.000000 15 H 2.527588 2.165422 3.197072 1.099147 0.000000 16 H 3.159867 2.176030 2.615954 1.111763 1.883290 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 -0.841656 -1.123771 0.194912 2 1 0 -1.413525 -1.885079 0.750618 3 6 0 0.549995 -1.270373 0.201924 4 1 0 0.948066 -2.120747 0.779270 5 6 0 -1.528946 -0.095470 -0.411447 6 1 0 -2.620461 -0.075519 -0.350586 7 1 0 -1.014072 0.634593 -1.108996 8 6 0 1.440022 -0.432866 -0.430984 9 1 0 2.514317 -0.644433 -0.357276 10 1 0 1.169925 0.372951 -1.151462 11 1 0 -1.092258 1.458813 1.184723 12 6 0 -0.511441 1.400207 0.249547 13 1 0 -1.157144 1.454692 -0.668051 14 6 0 0.857637 1.250837 0.262195 15 1 0 1.422746 1.207653 1.203955 16 1 0 1.448744 1.225692 -0.679069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950270 4.3215895 2.5531707 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 129.5148797532 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= 0.739D+00 DiagD=T ESCF= 111.307762 Diff= 0.107D+03 RMSDP= 0.243D+00. It= 2 PL= 0.485D-01 DiagD=T ESCF= 28.612947 Diff=-0.827D+02 RMSDP= 0.487D-01. It= 3 PL= 0.464D-01 DiagD=F ESCF= 13.026344 Diff=-0.156D+02 RMSDP= 0.520D-01. It= 4 PL= 0.161D-01 DiagD=F ESCF= 3.153829 Diff=-0.987D+01 RMSDP= 0.107D-01. It= 5 PL= 0.157D-01 DiagD=F ESCF= 9.163556 Diff= 0.601D+01 RMSDP= 0.549D-02. It= 6 PL= 0.491D-02 DiagD=F ESCF= 9.008573 Diff=-0.155D+00 RMSDP= 0.331D-02. It= 7 PL= 0.239D-02 DiagD=F ESCF= 8.962508 Diff=-0.461D-01 RMSDP= 0.135D-02. It= 8 PL= 0.169D-02 DiagD=F ESCF= 8.965419 Diff= 0.291D-02 RMSDP= 0.966D-03. It= 9 PL= 0.128D-02 DiagD=F ESCF= 8.961115 Diff=-0.430D-02 RMSDP= 0.292D-02. It= 10 PL= 0.435D-03 DiagD=F ESCF= 8.937276 Diff=-0.238D-01 RMSDP= 0.270D-03. It= 11 PL= 0.390D-03 DiagD=F ESCF= 8.955062 Diff= 0.178D-01 RMSDP= 0.906D-04. It= 12 PL= 0.775D-04 DiagD=F ESCF= 8.955025 Diff=-0.372D-04 RMSDP= 0.471D-04. It= 13 PL= 0.470D-04 DiagD=F ESCF= 8.955015 Diff=-0.929D-05 RMSDP= 0.114D-04. It= 14 PL= 0.233D-04 DiagD=F ESCF= 8.955017 Diff= 0.150D-05 RMSDP= 0.578D-05. It= 15 PL= 0.131D-04 DiagD=F ESCF= 8.955017 Diff=-0.178D-06 RMSDP= 0.841D-05. It= 16 PL= 0.271D-05 DiagD=F ESCF= 8.955017 Diff=-0.244D-06 RMSDP= 0.141D-05. It= 17 PL= 0.139D-05 DiagD=F ESCF= 8.955017 Diff= 0.122D-06 RMSDP= 0.969D-06. It= 18 PL= 0.992D-06 DiagD=F ESCF= 8.955017 Diff=-0.433D-08 RMSDP= 0.170D-05. It= 19 PL= 0.744D-06 DiagD=F ESCF= 8.955017 Diff=-0.923D-08 RMSDP= 0.405D-06. It= 20 PL= 0.465D-06 DiagD=F ESCF= 8.955017 Diff= 0.405D-08 RMSDP= 0.233D-06. It= 21 PL= 0.333D-06 DiagD=F ESCF= 8.955017 Diff=-0.261D-09 RMSDP= 0.486D-06. It= 22 PL= 0.171D-06 DiagD=F ESCF= 8.955017 Diff=-0.720D-09 RMSDP= 0.897D-07. Energy= 0.329097247749 NIter= 23. Dipole moment= 0.012893 0.165296 -0.194808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006490887 -0.012618137 0.005898682 2 1 -0.001131809 0.002943416 0.001657150 3 6 -0.001674135 -0.016932558 0.009703813 4 1 0.001866963 0.002377320 0.000193179 5 6 0.026376069 -0.039122282 0.041062914 6 1 -0.003716366 0.005164439 -0.001471934 7 1 0.007602081 -0.107439717 0.028353532 8 6 0.019299882 -0.024692301 0.037879021 9 1 0.001623529 0.004037496 -0.001074954 10 1 0.010421616 -0.094285226 0.017672259 11 1 0.001724554 0.008833634 -0.007724647 12 6 0.000772545 0.065367522 0.001961586 13 1 -0.034139331 0.081744111 -0.070464628 14 6 -0.006052504 0.048898768 0.003603843 15 1 -0.004885280 0.006189988 -0.004035462 16 1 -0.024578701 0.069533527 -0.063214354 ------------------------------------------------------------------- Cartesian Forces: Max 0.107439717 RMS 0.034741496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054682347 RMS 0.013252917 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.14711 -0.00382 -0.00029 0.00852 0.00910 Eigenvalues --- 0.01102 0.01557 0.01877 0.02455 0.02969 Eigenvalues --- 0.03565 0.03921 0.04413 0.04975 0.05238 Eigenvalues --- 0.05953 0.06038 0.07111 0.07965 0.08457 Eigenvalues --- 0.10189 0.10778 0.11826 0.12263 0.12768 Eigenvalues --- 0.17045 0.21083 0.23114 0.25100 0.26492 Eigenvalues --- 0.29025 0.30238 0.33073 0.37621 0.37665 Eigenvalues --- 0.40283 0.41279 0.41932 0.42160 0.74997 Eigenvalues --- 0.79543 0.881971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00016 0.15788 -0.12071 0.00010 -0.12209 R6 R7 R8 R9 R10 1 -0.00567 -0.00263 0.44850 0.07983 0.07648 R11 R12 R13 R14 R15 1 0.10721 -0.00473 -0.02650 0.47480 0.09408 R16 R17 R18 R19 R20 1 0.08921 0.02075 -0.00586 0.00198 -0.16463 R21 R22 A1 A2 A3 1 -0.00674 -0.02224 -0.05377 0.00987 0.04531 A4 A5 A6 A7 A8 1 -0.05564 0.04893 0.00738 0.04995 -0.10924 A9 A10 A11 A12 A13 1 -0.04006 -0.08306 0.08130 0.00606 -0.01515 A14 A15 A16 A17 A18 1 0.04434 -0.05294 -0.03124 -0.08484 0.03223 A19 A20 A21 A22 A23 1 0.00431 -0.00705 -0.03920 0.02080 -0.08189 A24 A25 A26 A27 A28 1 0.02215 -0.14053 0.00007 0.13776 -0.02201 A29 A30 A31 A32 A33 1 -0.02665 0.01970 -0.08904 0.00703 0.10710 A34 D1 D2 D3 D4 1 -0.10382 -0.00079 -0.04475 0.04814 0.00418 D5 D6 D7 D8 D9 1 0.03789 -0.11784 0.04627 -0.08304 -0.01100 D10 D11 D12 D13 D14 1 -0.16673 -0.00262 -0.13193 0.00694 0.18647 D15 D16 D17 D18 D19 1 -0.00142 0.10831 -0.03731 0.14222 -0.04568 D20 D21 D22 D23 D24 1 0.06405 -0.01295 -0.02966 0.02306 0.00635 D25 D26 D27 D28 D29 1 0.03372 0.01390 -0.00139 -0.02120 -0.00230 D30 D31 D32 D33 D34 1 -0.08181 0.04878 -0.15551 0.08197 0.00246 D35 D36 D37 D38 D39 1 0.13304 -0.07124 -0.03958 -0.11909 0.01150 D40 D41 D42 D43 D44 1 -0.19279 0.12240 0.04288 0.17347 -0.03082 RFO step: Lambda0=5.941003764D-03 Lambda=-9.65878530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02065389 RMS(Int)= 0.00066492 Iteration 2 RMS(Cart)= 0.00047378 RMS(Int)= 0.00040363 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00040363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08336 0.00159 0.00000 0.00098 0.00098 2.08434 R2 2.64442 -0.00689 0.00000 -0.01681 -0.01675 2.62768 R3 2.60305 0.00527 0.00000 0.01125 0.01129 2.61434 R4 2.08292 0.00157 0.00000 0.00082 0.00082 2.08375 R5 2.60079 0.00578 0.00000 0.01320 0.01322 2.61401 R6 2.06621 0.00236 0.00000 0.00303 0.00303 2.06924 R7 2.14187 -0.00329 0.00000 -0.01427 -0.01408 2.12779 R8 3.63952 0.03437 0.00000 0.00729 0.00722 3.64674 R9 3.05124 0.04848 0.00000 0.10292 0.10302 3.15426 R10 3.09618 0.04731 0.00000 0.08510 0.08342 3.17960 R11 1.78022 0.05468 0.00000 0.09955 0.10115 1.88137 R12 2.07380 0.00193 0.00000 0.00203 0.00203 2.07583 R13 2.10548 0.00336 0.00000 0.00073 0.00091 2.10639 R14 3.61255 0.03123 0.00000 -0.00131 -0.00146 3.61109 R15 3.16913 0.03931 0.00000 0.07794 0.07817 3.24730 R16 3.19952 0.03877 0.00000 0.07704 0.07633 3.27585 R17 1.91606 0.04827 0.00000 0.11190 0.11255 2.02861 R18 2.08328 0.00026 0.00000 -0.00303 -0.00303 2.08025 R19 2.12280 -0.00429 0.00000 -0.00105 -0.00032 2.12248 R20 2.60265 0.00288 0.00000 0.01634 0.01628 2.61893 R21 2.07709 0.00018 0.00000 -0.00159 -0.00159 2.07550 R22 2.10093 0.00072 0.00000 0.00011 0.00040 2.10133 A1 2.02749 0.00221 0.00000 0.01184 0.01177 2.03926 A2 2.06982 -0.00011 0.00000 -0.00185 -0.00191 2.06792 A3 2.18537 -0.00220 0.00000 -0.01052 -0.01055 2.17482 A4 2.02930 0.00239 0.00000 0.01195 0.01189 2.04119 A5 2.18593 -0.00257 0.00000 -0.01078 -0.01083 2.17510 A6 2.06781 0.00013 0.00000 -0.00146 -0.00151 2.06630 A7 2.07969 -0.00239 0.00000 -0.00572 -0.00571 2.07398 A8 2.12363 0.00700 0.00000 0.02390 0.02407 2.14770 A9 1.73661 0.00969 0.00000 0.02301 0.02309 1.75970 A10 2.30738 0.00130 0.00000 0.01084 0.01011 2.31749 A11 2.06688 -0.00615 0.00000 -0.02323 -0.02386 2.04303 A12 2.08763 -0.00862 0.00000 -0.02577 -0.02587 2.06177 A13 1.79384 -0.00095 0.00000 -0.00187 -0.00130 1.79254 A14 2.07701 -0.00226 0.00000 -0.00634 -0.00639 2.07061 A15 2.19041 0.00173 0.00000 0.00904 0.00867 2.19908 A16 1.74386 0.00884 0.00000 0.01989 0.02006 1.76392 A17 2.30935 0.00275 0.00000 0.01145 0.01118 2.32053 A18 2.00444 -0.00091 0.00000 -0.00877 -0.00915 1.99529 A19 2.03049 -0.00666 0.00000 -0.01926 -0.01930 2.01119 A20 1.76757 -0.00153 0.00000 -0.00220 -0.00199 1.76559 A21 1.62490 0.00887 0.00000 0.02210 0.02232 1.64722 A22 2.03097 -0.00914 0.00000 -0.01828 -0.01816 2.01281 A23 2.17317 0.00119 0.00000 0.01021 0.00980 2.18296 A24 1.83578 -0.00397 0.00000 -0.00995 -0.00903 1.82674 A25 1.96872 0.00838 0.00000 0.04247 0.04238 2.01110 A26 2.11964 -0.00032 0.00000 0.00305 0.00294 2.12258 A27 2.19463 -0.00789 0.00000 -0.04461 -0.04551 2.14912 A28 1.97689 -0.00337 0.00000 -0.00213 -0.00226 1.97464 A29 1.69053 0.00506 0.00000 0.01397 0.01433 1.70486 A30 1.80484 -0.00262 0.00000 -0.00582 -0.00512 1.79972 A31 2.21453 0.00161 0.00000 0.01179 0.01149 2.22603 A32 2.12141 -0.00087 0.00000 -0.00055 -0.00085 2.12056 A33 2.12140 -0.00355 0.00000 -0.02766 -0.02833 2.09307 A34 2.03887 0.00398 0.00000 0.02543 0.02508 2.06394 D1 -0.02144 -0.00002 0.00000 0.00041 0.00047 -0.02097 D2 3.13850 0.00356 0.00000 0.01947 0.01968 -3.12501 D3 3.08563 -0.00343 0.00000 -0.01819 -0.01826 3.06737 D4 -0.03761 0.00015 0.00000 0.00088 0.00094 -0.03667 D5 -0.02960 -0.00065 0.00000 -0.00301 -0.00294 -0.03254 D6 -2.99596 0.01035 0.00000 0.03314 0.03344 -2.96252 D7 2.27146 -0.00536 0.00000 -0.02139 -0.02143 2.25003 D8 2.55316 -0.00635 0.00000 0.00393 0.00387 2.55703 D9 -3.13591 0.00280 0.00000 0.01576 0.01583 -3.12008 D10 0.18092 0.01380 0.00000 0.05191 0.05222 0.23313 D11 -0.83485 -0.00191 0.00000 -0.00262 -0.00266 -0.83751 D12 -0.55315 -0.00290 0.00000 0.02270 0.02264 -0.53051 D13 3.14078 -0.00218 0.00000 -0.01372 -0.01374 3.12704 D14 -0.17075 -0.01300 0.00000 -0.05983 -0.05995 -0.23070 D15 0.91152 0.00066 0.00000 -0.00090 -0.00091 0.91061 D16 0.63083 0.00094 0.00000 -0.01848 -0.01835 0.61248 D17 0.01791 0.00145 0.00000 0.00561 0.00559 0.02350 D18 2.98956 -0.00937 0.00000 -0.04050 -0.04062 2.94894 D19 -2.21135 0.00429 0.00000 0.01843 0.01842 -2.19292 D20 -2.49204 0.00457 0.00000 0.00085 0.00098 -2.49106 D21 -1.48970 -0.00101 0.00000 -0.00597 -0.00576 -1.49545 D22 0.73712 0.00041 0.00000 0.00422 0.00426 0.74138 D23 0.80634 -0.00174 0.00000 -0.01161 -0.01160 0.79474 D24 3.03316 -0.00032 0.00000 -0.00142 -0.00158 3.03157 D25 -0.78421 0.00056 0.00000 -0.00271 -0.00271 -0.78693 D26 1.46219 0.00112 0.00000 0.00462 0.00449 1.46668 D27 -3.04403 0.00075 0.00000 0.00202 0.00215 -3.04187 D28 -0.79763 0.00131 0.00000 0.00935 0.00936 -0.78827 D29 0.02187 -0.00087 0.00000 -0.00099 -0.00096 0.02091 D30 0.64820 -0.00693 0.00000 -0.00569 -0.00567 0.64253 D31 -1.97859 -0.00434 0.00000 -0.01821 -0.01837 -1.99696 D32 1.22390 0.00454 0.00000 0.03694 0.03637 1.26027 D33 -0.61878 0.00816 0.00000 0.00864 0.00835 -0.61043 D34 0.00754 0.00211 0.00000 0.00393 0.00364 0.01119 D35 -2.61925 0.00469 0.00000 -0.00858 -0.00906 -2.62831 D36 0.58324 0.01357 0.00000 0.04657 0.04569 0.62893 D37 1.97583 0.00351 0.00000 0.01682 0.01705 1.99288 D38 2.60216 -0.00254 0.00000 0.01211 0.01234 2.61450 D39 -0.02464 0.00004 0.00000 -0.00041 -0.00036 -0.02499 D40 -3.10533 0.00892 0.00000 0.05475 0.05439 -3.05094 D41 -1.14333 -0.00610 0.00000 -0.03764 -0.03678 -1.18010 D42 -0.51700 -0.01215 0.00000 -0.04234 -0.04149 -0.55849 D43 3.13939 -0.00957 0.00000 -0.05486 -0.05419 3.08521 D44 0.05870 -0.00069 0.00000 0.00030 0.00055 0.05926 Item Value Threshold Converged? Maximum Force 0.054682 0.000450 NO RMS Force 0.013253 0.000300 NO Maximum Displacement 0.103959 0.001800 NO RMS Displacement 0.020763 0.001200 NO Predicted change in Energy=-3.199498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110285 -0.162728 0.124363 2 1 0 0.064799 -0.194901 1.225941 3 6 0 1.375800 -0.139614 -0.451351 4 1 0 2.237709 -0.134561 0.236378 5 6 0 -1.076252 -0.087605 -0.583044 6 1 0 -2.021655 -0.093665 -0.030606 7 1 0 -1.134782 -0.218653 -1.699838 8 6 0 1.619447 -0.080049 -1.811693 9 1 0 2.661132 -0.052550 -2.159254 10 1 0 0.870293 -0.249476 -2.619479 11 1 0 -1.025575 2.165315 -1.009660 12 6 0 -0.711132 1.409079 -1.745214 13 1 0 -1.495013 0.652795 -2.019199 14 6 0 0.554595 1.426594 -2.309377 15 1 0 1.283073 2.209912 -2.060358 16 1 0 0.814054 0.702497 -3.112404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102986 0.000000 3 C 1.390507 2.129575 0.000000 4 H 2.130557 2.388391 1.102671 0.000000 5 C 1.383451 2.141480 2.456136 3.414087 0.000000 6 H 2.138680 2.437714 3.423717 4.267919 1.094994 7 H 2.209305 3.162237 2.804994 3.889691 1.125979 8 C 2.456160 3.414285 1.383273 2.140050 2.962504 9 H 3.425474 4.268578 2.139297 2.434146 4.056317 10 H 2.848475 3.929256 2.228987 3.168430 2.821756 11 H 2.827715 3.428913 3.375057 4.182231 2.293517 12 C 2.576941 3.464475 2.903071 3.873654 1.929771 13 H 2.799450 3.698992 3.365654 4.431791 1.669160 14 C 2.940485 3.920156 2.565082 3.427965 2.816503 15 H 3.431889 4.250539 2.849172 3.418023 3.609357 16 H 3.423532 4.493100 2.847089 3.733872 3.255024 6 7 8 9 10 6 H 0.000000 7 H 1.894334 0.000000 8 C 4.053404 2.759982 0.000000 9 H 5.144058 3.827221 1.098482 0.000000 10 H 3.884573 2.206131 1.114654 1.859487 0.000000 11 H 2.655882 2.484265 3.561047 4.453347 3.466561 12 C 2.629751 1.682572 2.766500 3.698643 2.452763 13 H 2.188391 0.995579 3.206241 4.217899 2.601750 14 C 3.760459 2.435646 1.910909 2.578353 1.733505 15 H 4.510830 3.445856 2.327854 2.650955 2.555698 16 H 4.262933 2.577173 1.718396 2.211400 1.073494 11 12 13 14 15 11 H 0.000000 12 C 1.100821 0.000000 13 H 1.878099 1.123166 0.000000 14 C 2.175295 1.385876 2.209946 0.000000 15 H 2.536890 2.171982 3.184976 1.098307 0.000000 16 H 3.153665 2.166716 2.555261 1.111975 1.897124 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 0.859184 -1.126469 -0.193978 2 1 0 1.455985 -1.866360 -0.753413 3 6 0 -0.520710 -1.297769 -0.201625 4 1 0 -0.915599 -2.147696 -0.782632 5 6 0 1.516416 -0.069559 0.410113 6 1 0 2.607955 -0.017407 0.340566 7 1 0 1.015222 0.632156 1.134149 8 6 0 -1.420548 -0.457273 0.428694 9 1 0 -2.493458 -0.678371 0.347194 10 1 0 -1.169118 0.326338 1.180486 11 1 0 1.066672 1.512505 -1.188331 12 6 0 0.489995 1.423160 -0.254914 13 1 0 1.090022 1.519832 0.689609 14 6 0 -0.883787 1.240713 -0.264347 15 1 0 -1.451061 1.201722 -1.204006 16 1 0 -1.449919 1.240464 0.692722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5094061 4.3510264 2.5411170 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 129.0445608614 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= 0.767D+00 DiagD=T ESCF= 143.078047 Diff= 0.139D+03 RMSDP= 0.243D+00. It= 2 PL= 0.872D-01 DiagD=T ESCF= 40.525222 Diff=-0.103D+03 RMSDP= 0.631D-01. It= 3 PL= 0.762D-01 DiagD=F ESCF= 18.278867 Diff=-0.222D+02 RMSDP= 0.754D-01. It= 4 PL= 0.903D-01 DiagD=F ESCF= 0.752194 Diff=-0.175D+02 RMSDP= 0.327D-01. It= 5 PL= 0.109D+00 DiagD=F ESCF= 9.273759 Diff= 0.852D+01 RMSDP= 0.255D-01. It= 6 PL= 0.225D-01 DiagD=F ESCF= 8.269836 Diff=-0.100D+01 RMSDP= 0.844D-02. It= 7 PL= 0.204D-01 DiagD=F ESCF= 8.030838 Diff=-0.239D+00 RMSDP= 0.313D-02. It= 8 PL= 0.812D-02 DiagD=F ESCF= 8.080312 Diff= 0.495D-01 RMSDP= 0.113D-02. It= 9 PL= 0.116D-02 DiagD=F ESCF= 8.078026 Diff=-0.229D-02 RMSDP= 0.354D-03. It= 10 PL= 0.670D-03 DiagD=F ESCF= 8.077646 Diff=-0.380D-03 RMSDP= 0.159D-03. It= 11 PL= 0.199D-03 DiagD=F ESCF= 8.077617 Diff=-0.290D-04 RMSDP= 0.893D-04. It= 12 PL= 0.113D-03 DiagD=F ESCF= 8.077583 Diff=-0.342D-04 RMSDP= 0.105D-03. It= 13 PL= 0.745D-04 DiagD=F ESCF= 8.077544 Diff=-0.388D-04 RMSDP= 0.451D-04. It= 14 PL= 0.308D-04 DiagD=F ESCF= 8.077550 Diff= 0.604D-05 RMSDP= 0.254D-04. It= 15 PL= 0.222D-04 DiagD=F ESCF= 8.077547 Diff=-0.301D-05 RMSDP= 0.316D-04. It= 16 PL= 0.213D-04 DiagD=F ESCF= 8.077544 Diff=-0.354D-05 RMSDP= 0.133D-04. It= 17 PL= 0.719D-05 DiagD=F ESCF= 8.077544 Diff= 0.535D-06 RMSDP= 0.774D-05. It= 18 PL= 0.610D-05 DiagD=F ESCF= 8.077544 Diff=-0.278D-06 RMSDP= 0.103D-04. It= 19 PL= 0.717D-05 DiagD=F ESCF= 8.077544 Diff=-0.363D-06 RMSDP= 0.405D-05. It= 20 PL= 0.284D-05 DiagD=F ESCF= 8.077544 Diff= 0.773D-07 RMSDP= 0.226D-05. It= 21 PL= 0.165D-05 DiagD=F ESCF= 8.077544 Diff=-0.237D-07 RMSDP= 0.261D-05. It= 22 PL= 0.183D-05 DiagD=F ESCF= 8.077544 Diff=-0.248D-07 RMSDP= 0.118D-05. It= 23 PL= 0.696D-06 DiagD=F ESCF= 8.077544 Diff= 0.187D-08 RMSDP= 0.727D-06. It= 24 PL= 0.568D-06 DiagD=F ESCF= 8.077544 Diff=-0.243D-08 RMSDP= 0.961D-06. It= 25 PL= 0.681D-06 DiagD=F ESCF= 8.077544 Diff=-0.316D-08 RMSDP= 0.380D-06. It= 26 PL= 0.274D-06 DiagD=F ESCF= 8.077544 Diff= 0.667D-09 RMSDP= 0.212D-06. It= 27 PL= 0.155D-06 DiagD=F ESCF= 8.077544 Diff=-0.209D-09 RMSDP= 0.243D-06. It= 28 PL= 0.160D-06 DiagD=F ESCF= 8.077544 Diff=-0.206D-09 RMSDP= 0.111D-06. It= 29 PL= 0.775D-07 DiagD=F ESCF= 8.077544 Diff= 0.647D-11 RMSDP= 0.685D-07. Energy= 0.296850074144 NIter= 30. Dipole moment= -0.024891 0.190113 0.169391 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003314918 -0.010900494 0.004815454 2 1 -0.001072404 0.002466158 0.001003375 3 6 0.000184146 -0.015118682 0.006178376 4 1 0.001376125 0.001913700 -0.000168834 5 6 0.023022642 -0.026841081 0.032881088 6 1 -0.002710720 0.005297539 -0.001338020 7 1 0.005875319 -0.094812856 0.026414873 8 6 0.012292407 -0.014338467 0.030670316 9 1 0.000883183 0.004155860 -0.000837853 10 1 0.011283895 -0.083828629 0.017775972 11 1 0.000731904 0.007170920 -0.007818568 12 6 -0.000178980 0.047439212 0.006888747 13 1 -0.026973838 0.073872553 -0.062651197 14 6 -0.000726903 0.035001686 0.006179221 15 1 -0.004522840 0.005330615 -0.004546883 16 1 -0.022778853 0.063191965 -0.055446068 ------------------------------------------------------------------- Cartesian Forces: Max 0.094812856 RMS 0.029843891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049503758 RMS 0.011188725 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.14688 -0.00344 -0.00021 0.00847 0.00916 Eigenvalues --- 0.01100 0.01554 0.01901 0.02473 0.02950 Eigenvalues --- 0.03528 0.03886 0.04405 0.04869 0.05141 Eigenvalues --- 0.05905 0.05992 0.06446 0.07901 0.08299 Eigenvalues --- 0.09747 0.10702 0.11803 0.12210 0.12602 Eigenvalues --- 0.17056 0.21013 0.23051 0.25030 0.26494 Eigenvalues --- 0.28972 0.30170 0.33087 0.37623 0.37664 Eigenvalues --- 0.40281 0.41275 0.41929 0.42156 0.74919 Eigenvalues --- 0.79507 0.881891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00003 0.15672 -0.12214 0.00020 -0.12290 R6 R7 R8 R9 R10 1 -0.00542 -0.01050 0.45261 0.08204 0.07902 R11 R12 R13 R14 R15 1 0.09621 -0.00451 -0.03001 0.48014 0.09388 R16 R17 R18 R19 R20 1 0.09472 0.01341 -0.00599 0.00280 -0.16411 R21 R22 A1 A2 A3 1 -0.00689 -0.02560 -0.05265 0.01050 0.04432 A4 A5 A6 A7 A8 1 -0.05519 0.04874 0.00784 0.04981 -0.10781 A9 A10 A11 A12 A13 1 -0.03868 -0.07348 0.08489 0.00640 -0.02065 A14 A15 A16 A17 A18 1 0.04503 -0.04877 -0.03163 -0.08155 0.03402 A19 A20 A21 A22 A23 1 0.00437 -0.00834 -0.04092 0.01965 -0.07871 A24 A25 A26 A27 A28 1 0.01660 -0.13639 0.00215 0.13823 -0.01982 A29 A30 A31 A32 A33 1 -0.02965 0.01804 -0.08799 0.00983 0.10776 A34 D1 D2 D3 D4 1 -0.09741 -0.00168 -0.04612 0.04703 0.00258 D5 D6 D7 D8 D9 1 0.03689 -0.12612 0.04728 -0.07796 -0.01080 D10 D11 D12 D13 D14 1 -0.17382 -0.00041 -0.12566 0.00656 0.18908 D15 D16 D17 D18 D19 1 -0.00245 0.10355 -0.03725 0.14527 -0.04625 D20 D21 D22 D23 D24 1 0.05974 -0.01464 -0.02992 0.02298 0.00770 D25 D26 D27 D28 D29 1 0.03381 0.01575 -0.00214 -0.02020 -0.00220 D30 D31 D32 D33 D34 1 -0.07886 0.04935 -0.15150 0.08096 0.00430 D35 D36 D37 D38 D39 1 0.13251 -0.06834 -0.04102 -0.11768 0.01053 D40 D41 D42 D43 D44 1 -0.19032 0.11816 0.04150 0.16971 -0.03114 RFO step: Lambda0=2.371107886D-03 Lambda=-8.38393187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.01905579 RMS(Int)= 0.00045944 Iteration 2 RMS(Cart)= 0.00035859 RMS(Int)= 0.00025734 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08434 0.00097 0.00000 0.00037 0.00037 2.08471 R2 2.62768 -0.00434 0.00000 -0.00936 -0.00936 2.61831 R3 2.61434 0.00314 0.00000 0.00874 0.00877 2.62312 R4 2.08375 0.00098 0.00000 0.00016 0.00016 2.08390 R5 2.61401 0.00351 0.00000 0.00981 0.00977 2.62378 R6 2.06924 0.00164 0.00000 0.00219 0.00219 2.07143 R7 2.12779 -0.00178 0.00000 -0.00165 -0.00132 2.12647 R8 3.64674 0.02415 0.00000 0.01299 0.01311 3.65984 R9 3.15426 0.03944 0.00000 0.08770 0.08756 3.24181 R10 3.17960 0.03929 0.00000 0.09839 0.09735 3.27695 R11 1.88137 0.04950 0.00000 0.11981 0.12074 2.00212 R12 2.07583 0.00121 0.00000 0.00117 0.00117 2.07700 R13 2.10639 0.00192 0.00000 -0.00098 -0.00084 2.10555 R14 3.61109 0.02112 0.00000 0.00412 0.00400 3.61510 R15 3.24730 0.03229 0.00000 0.07868 0.07874 3.32604 R16 3.27585 0.03238 0.00000 0.07772 0.07733 3.35318 R17 2.02861 0.04392 0.00000 0.12640 0.12684 2.15545 R18 2.08025 -0.00051 0.00000 -0.00281 -0.00281 2.07744 R19 2.12248 -0.00468 0.00000 -0.01352 -0.01314 2.10933 R20 2.61893 0.00254 0.00000 0.01154 0.01155 2.63047 R21 2.07550 -0.00023 0.00000 -0.00154 -0.00154 2.07396 R22 2.10133 0.00061 0.00000 -0.00063 -0.00046 2.10087 A1 2.03926 0.00198 0.00000 0.00822 0.00815 2.04741 A2 2.06792 -0.00019 0.00000 -0.00251 -0.00256 2.06535 A3 2.17482 -0.00194 0.00000 -0.00647 -0.00647 2.16834 A4 2.04119 0.00200 0.00000 0.00932 0.00928 2.05048 A5 2.17510 -0.00198 0.00000 -0.00939 -0.00947 2.16563 A6 2.06630 -0.00014 0.00000 -0.00053 -0.00057 2.06574 A7 2.07398 -0.00146 0.00000 -0.00312 -0.00319 2.07080 A8 2.14770 0.00475 0.00000 0.01839 0.01834 2.16603 A9 1.75970 0.00703 0.00000 0.01639 0.01643 1.77613 A10 2.31749 0.00037 0.00000 0.00269 0.00246 2.31995 A11 2.04303 -0.00498 0.00000 -0.02135 -0.02169 2.02133 A12 2.06177 -0.00743 0.00000 -0.02443 -0.02446 2.03731 A13 1.79254 -0.00092 0.00000 -0.00296 -0.00275 1.78979 A14 2.07061 -0.00157 0.00000 -0.00358 -0.00365 2.06697 A15 2.19908 0.00042 0.00000 0.00159 0.00120 2.20028 A16 1.76392 0.00651 0.00000 0.01712 0.01730 1.78122 A17 2.32053 0.00215 0.00000 0.00903 0.00891 2.32943 A18 1.99529 -0.00059 0.00000 -0.00516 -0.00541 1.98988 A19 2.01119 -0.00576 0.00000 -0.01952 -0.01958 1.99161 A20 1.76559 -0.00169 0.00000 -0.00574 -0.00559 1.76000 A21 1.64722 0.00654 0.00000 0.01894 0.01917 1.66640 A22 2.01281 -0.00666 0.00000 -0.01265 -0.01264 2.00017 A23 2.18296 0.00121 0.00000 0.00925 0.00884 2.19180 A24 1.82674 -0.00332 0.00000 -0.00601 -0.00527 1.82147 A25 2.01110 0.00674 0.00000 0.02736 0.02724 2.03834 A26 2.12258 0.00013 0.00000 0.00148 0.00133 2.12391 A27 2.14912 -0.00712 0.00000 -0.03003 -0.03072 2.11840 A28 1.97464 -0.00245 0.00000 -0.00297 -0.00304 1.97160 A29 1.70486 0.00385 0.00000 0.01218 0.01244 1.71730 A30 1.79972 -0.00232 0.00000 -0.00689 -0.00626 1.79346 A31 2.22603 0.00144 0.00000 0.00967 0.00941 2.23544 A32 2.12056 -0.00050 0.00000 -0.00040 -0.00066 2.11990 A33 2.09307 -0.00356 0.00000 -0.02114 -0.02168 2.07139 A34 2.06394 0.00314 0.00000 0.01654 0.01619 2.08013 D1 -0.02097 0.00011 0.00000 0.00087 0.00093 -0.02004 D2 -3.12501 0.00368 0.00000 0.01997 0.02012 -3.10489 D3 3.06737 -0.00324 0.00000 -0.01630 -0.01631 3.05106 D4 -0.03667 0.00033 0.00000 0.00280 0.00288 -0.03379 D5 -0.03254 -0.00014 0.00000 0.00124 0.00129 -0.03125 D6 -2.96252 0.01006 0.00000 0.03833 0.03853 -2.92399 D7 2.25003 -0.00499 0.00000 -0.01948 -0.01951 2.23052 D8 2.55703 -0.00577 0.00000 -0.00877 -0.00879 2.54823 D9 -3.12008 0.00319 0.00000 0.01837 0.01839 -3.10168 D10 0.23313 0.01340 0.00000 0.05546 0.05563 0.28877 D11 -0.83751 -0.00166 0.00000 -0.00235 -0.00240 -0.83991 D12 -0.53051 -0.00244 0.00000 0.00836 0.00831 -0.52220 D13 3.12704 -0.00255 0.00000 -0.01555 -0.01556 3.11148 D14 -0.23070 -0.01277 0.00000 -0.05817 -0.05815 -0.28885 D15 0.91061 0.00064 0.00000 -0.00176 -0.00176 0.90886 D16 0.61248 0.00074 0.00000 -0.01224 -0.01217 0.60030 D17 0.02350 0.00103 0.00000 0.00361 0.00359 0.02709 D18 2.94894 -0.00919 0.00000 -0.03901 -0.03900 2.90994 D19 -2.19292 0.00422 0.00000 0.01740 0.01739 -2.17553 D20 -2.49106 0.00432 0.00000 0.00692 0.00698 -2.48408 D21 -1.49545 -0.00073 0.00000 -0.00542 -0.00524 -1.50070 D22 0.74138 0.00062 0.00000 0.00297 0.00300 0.74438 D23 0.79474 -0.00190 0.00000 -0.01287 -0.01285 0.78189 D24 3.03157 -0.00054 0.00000 -0.00449 -0.00461 3.02697 D25 -0.78693 0.00006 0.00000 -0.00149 -0.00151 -0.78844 D26 1.46668 0.00073 0.00000 0.00452 0.00436 1.47103 D27 -3.04187 0.00073 0.00000 0.00236 0.00248 -3.03940 D28 -0.78827 0.00139 0.00000 0.00838 0.00834 -0.77993 D29 0.02091 -0.00051 0.00000 -0.00142 -0.00144 0.01947 D30 0.64253 -0.00523 0.00000 -0.00870 -0.00870 0.63383 D31 -1.99696 -0.00336 0.00000 -0.01556 -0.01570 -2.01266 D32 1.26027 0.00593 0.00000 0.03466 0.03428 1.29455 D33 -0.61043 0.00588 0.00000 0.00501 0.00494 -0.60549 D34 0.01119 0.00117 0.00000 -0.00227 -0.00231 0.00887 D35 -2.62831 0.00304 0.00000 -0.00913 -0.00931 -2.63762 D36 0.62893 0.01233 0.00000 0.04109 0.04067 0.66959 D37 1.99288 0.00299 0.00000 0.01538 0.01553 2.00841 D38 2.61450 -0.00172 0.00000 0.00810 0.00827 2.62277 D39 -0.02499 0.00015 0.00000 0.00124 0.00127 -0.02373 D40 -3.05094 0.00944 0.00000 0.05146 0.05125 -2.99970 D41 -1.18010 -0.00691 0.00000 -0.03245 -0.03202 -1.21212 D42 -0.55849 -0.01162 0.00000 -0.03973 -0.03928 -0.59776 D43 3.08521 -0.00975 0.00000 -0.04658 -0.04627 3.03893 D44 0.05926 -0.00046 0.00000 0.00363 0.00370 0.06296 Item Value Threshold Converged? Maximum Force 0.049504 0.000450 NO RMS Force 0.011189 0.000300 NO Maximum Displacement 0.076099 0.001800 NO RMS Displacement 0.019128 0.001200 NO Predicted change in Energy=-2.898537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119887 -0.177848 0.134939 2 1 0 0.064308 -0.203374 1.236425 3 6 0 1.381442 -0.154313 -0.437498 4 1 0 2.249010 -0.142961 0.243137 5 6 0 -1.065096 -0.090542 -0.582693 6 1 0 -2.013120 -0.080151 -0.032519 7 1 0 -1.144453 -0.258551 -1.692528 8 6 0 1.614409 -0.079064 -1.804186 9 1 0 2.654808 -0.037266 -2.156104 10 1 0 0.871643 -0.285704 -2.608585 11 1 0 -1.033264 2.184285 -1.018564 12 6 0 -0.714197 1.420582 -1.742092 13 1 0 -1.482812 0.675982 -2.059469 14 6 0 0.557986 1.434524 -2.306875 15 1 0 1.282819 2.222759 -2.066483 16 1 0 0.783409 0.724034 -3.131702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103183 0.000000 3 C 1.385552 2.130555 0.000000 4 H 2.132156 2.400666 1.102755 0.000000 5 C 1.388094 2.144172 2.451672 3.415852 0.000000 6 H 2.141800 2.437439 3.419438 4.271497 1.096152 7 H 2.223669 3.169056 2.822430 3.908421 1.125282 8 C 2.450215 3.415198 1.388442 2.144372 2.944813 9 H 3.419717 4.271713 2.142141 2.435611 4.039326 10 H 2.846698 3.929716 2.234005 3.170148 2.809499 11 H 2.870540 3.462739 3.411375 4.216787 2.316427 12 C 2.602675 3.480642 2.928133 3.894406 1.936707 13 H 2.848350 3.745633 3.394721 4.460848 1.715493 14 C 2.958737 3.934642 2.587866 3.442468 2.816563 15 H 3.458552 4.275523 2.883364 3.444489 3.614651 16 H 3.453200 4.523022 2.896182 3.780107 3.252377 6 7 8 9 10 6 H 0.000000 7 H 1.882031 0.000000 8 C 4.037050 2.766948 0.000000 9 H 5.128451 3.833831 1.099101 0.000000 10 H 3.873013 2.214620 1.114208 1.856378 0.000000 11 H 2.657081 2.536541 3.570732 4.453219 3.501098 12 C 2.619550 1.734089 2.770415 3.694174 2.485380 13 H 2.227441 1.059474 3.198131 4.199758 2.601889 14 C 3.752003 2.478351 1.913027 2.566234 1.774427 15 H 4.505954 3.491188 2.340329 2.645392 2.599101 16 H 4.251144 2.598721 1.760064 2.243547 1.140617 11 12 13 14 15 11 H 0.000000 12 C 1.099335 0.000000 13 H 1.886943 1.116211 0.000000 14 C 2.180359 1.391986 2.191222 0.000000 15 H 2.542411 2.176417 3.168799 1.097491 0.000000 16 H 3.146107 2.158476 2.507539 1.111733 1.905329 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 0.893843 -1.112825 -0.194016 2 1 0 1.521352 -1.821792 -0.760242 3 6 0 -0.474726 -1.328967 -0.201619 4 1 0 -0.851773 -2.183306 -0.788141 5 6 0 1.509264 -0.024473 0.408934 6 1 0 2.597712 0.075867 0.326704 7 1 0 1.011719 0.641361 1.167468 8 6 0 -1.396456 -0.502385 0.426832 9 1 0 -2.464420 -0.746157 0.337102 10 1 0 -1.169241 0.258862 1.208072 11 1 0 1.014520 1.576540 -1.190386 12 6 0 0.445682 1.450172 -0.258188 13 1 0 1.006803 1.590383 0.696491 14 6 0 -0.926843 1.218317 -0.264777 15 1 0 -1.495952 1.174984 -1.202179 16 1 0 -1.475308 1.234229 0.702117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4501778 4.3535461 2.5271255 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 128.5812197639 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= 0.697D+00 DiagD=T ESCF= 13.156048 Diff= 0.882D+01 RMSDP= 0.243D+00. It= 2 PL= 0.491D-01 DiagD=T ESCF= 7.700324 Diff=-0.546D+01 RMSDP= 0.612D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 7.324758 Diff=-0.376D+00 RMSDP= 0.293D-02. It= 4 PL= 0.280D-02 DiagD=F ESCF= 7.266537 Diff=-0.582D-01 RMSDP= 0.382D-03. It= 5 PL= 0.131D-02 DiagD=F ESCF= 7.282193 Diff= 0.157D-01 RMSDP= 0.191D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= 7.281966 Diff=-0.227D-03 RMSDP= 0.198D-03. It= 7 PL= 0.588D-04 DiagD=F ESCF= 7.281802 Diff=-0.164D-03 RMSDP= 0.375D-04. It= 8 PL= 0.397D-04 DiagD=F ESCF= 7.281864 Diff= 0.618D-04 RMSDP= 0.286D-04. 3-point extrapolation. It= 9 PL= 0.259D-04 DiagD=F ESCF= 7.281860 Diff=-0.413D-05 RMSDP= 0.617D-04. It= 10 PL= 0.880D-04 DiagD=F ESCF= 7.281857 Diff=-0.283D-05 RMSDP= 0.342D-04. It= 11 PL= 0.306D-04 DiagD=F ESCF= 7.281862 Diff= 0.541D-05 RMSDP= 0.262D-04. It= 12 PL= 0.208D-04 DiagD=F ESCF= 7.281859 Diff=-0.346D-05 RMSDP= 0.668D-04. It= 13 PL= 0.118D-04 DiagD=F ESCF= 7.281845 Diff=-0.136D-04 RMSDP= 0.533D-05. It= 14 PL= 0.769D-05 DiagD=F ESCF= 7.281854 Diff= 0.863D-05 RMSDP= 0.412D-05. 3-point extrapolation. It= 15 PL= 0.558D-05 DiagD=F ESCF= 7.281854 Diff=-0.851D-07 RMSDP= 0.101D-04. It= 16 PL= 0.211D-04 DiagD=F ESCF= 7.281854 Diff=-0.429D-07 RMSDP= 0.476D-05. It= 17 PL= 0.644D-05 DiagD=F ESCF= 7.281854 Diff= 0.853D-07 RMSDP= 0.368D-05. It= 18 PL= 0.469D-05 DiagD=F ESCF= 7.281854 Diff=-0.676D-07 RMSDP= 0.104D-04. It= 19 PL= 0.713D-06 DiagD=F ESCF= 7.281853 Diff=-0.317D-06 RMSDP= 0.531D-06. It= 20 PL= 0.457D-06 DiagD=F ESCF= 7.281853 Diff= 0.217D-06 RMSDP= 0.412D-06. 3-point extrapolation. It= 21 PL= 0.325D-06 DiagD=F ESCF= 7.281853 Diff=-0.845D-09 RMSDP= 0.106D-05. It= 22 PL= 0.137D-05 DiagD=F ESCF= 7.281853 Diff=-0.384D-09 RMSDP= 0.471D-06. It= 23 PL= 0.391D-06 DiagD=F ESCF= 7.281853 Diff= 0.776D-09 RMSDP= 0.363D-06. It= 24 PL= 0.319D-06 DiagD=F ESCF= 7.281853 Diff=-0.666D-09 RMSDP= 0.109D-05. It= 25 PL= 0.124D-06 DiagD=F ESCF= 7.281853 Diff=-0.348D-08 RMSDP= 0.417D-07. Energy= 0.267608428489 NIter= 26. Dipole moment= -0.035427 0.202668 0.146728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001996102 -0.009382915 0.003326851 2 1 -0.000946984 0.002011089 0.000636547 3 6 0.000026083 -0.013112375 0.004141003 4 1 0.000995484 0.001438347 -0.000300741 5 6 0.020052986 -0.017870874 0.022920200 6 1 -0.001890428 0.005182466 -0.001083646 7 1 0.004977268 -0.082211904 0.026513779 8 6 0.006488874 -0.006408103 0.024393194 9 1 0.000435870 0.004037773 -0.000646643 10 1 0.011497108 -0.074508458 0.017530107 11 1 0.000216519 0.006152176 -0.007310338 12 6 0.000958404 0.034766227 0.011481533 13 1 -0.023721576 0.064322416 -0.055867155 14 6 0.003487379 0.023274678 0.007594819 15 1 -0.004078766 0.004692872 -0.004671704 16 1 -0.020494324 0.057616587 -0.048657806 ------------------------------------------------------------------- Cartesian Forces: Max 0.082211904 RMS 0.025733031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044231078 RMS 0.009501210 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.14935 -0.00445 -0.00034 0.00838 0.00912 Eigenvalues --- 0.01062 0.01552 0.01877 0.02558 0.02961 Eigenvalues --- 0.03486 0.03841 0.04398 0.04700 0.04947 Eigenvalues --- 0.05780 0.05951 0.06043 0.07853 0.08202 Eigenvalues --- 0.09528 0.10625 0.11776 0.12158 0.12495 Eigenvalues --- 0.17040 0.20940 0.23031 0.24896 0.26480 Eigenvalues --- 0.28849 0.30109 0.33059 0.37619 0.37661 Eigenvalues --- 0.40279 0.41267 0.41925 0.42151 0.74820 Eigenvalues --- 0.79461 0.881441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00009 0.15727 -0.12237 0.00010 -0.12349 R6 R7 R8 R9 R10 1 -0.00537 -0.00912 0.45154 0.06773 0.08259 R11 R12 R13 R14 R15 1 0.07531 -0.00447 -0.03282 0.48128 0.08616 R16 R17 R18 R19 R20 1 0.09025 -0.00641 -0.00561 -0.00867 -0.16454 R21 R22 A1 A2 A3 1 -0.00683 -0.02801 -0.05250 0.01013 0.04530 A4 A5 A6 A7 A8 1 -0.05482 0.04833 0.00865 0.04929 -0.10249 A9 A10 A11 A12 A13 1 -0.04024 -0.07027 0.08480 0.00981 -0.02294 A14 A15 A16 A17 A18 1 0.04583 -0.04500 -0.03336 -0.07868 0.03645 A19 A20 A21 A22 A23 1 0.00644 -0.00951 -0.04338 0.02113 -0.07463 A24 A25 A26 A27 A28 1 0.01517 -0.13766 0.00276 0.14582 -0.01778 A29 A30 A31 A32 A33 1 -0.03283 0.01621 -0.08664 0.01227 0.11073 A34 D1 D2 D3 D4 1 -0.09285 -0.00223 -0.04797 0.04763 0.00188 D5 D6 D7 D8 D9 1 0.03629 -0.13129 0.04966 -0.07611 -0.01172 D10 D11 D12 D13 D14 1 -0.17930 0.00165 -0.12412 0.00731 0.19548 D15 D16 D17 D18 D19 1 -0.00384 0.09891 -0.03690 0.15127 -0.04806 D20 D21 D22 D23 D24 1 0.05470 -0.01559 -0.03069 0.02272 0.00761 D25 D26 D27 D28 D29 1 0.03389 0.01717 -0.00331 -0.02003 -0.00216 D30 D31 D32 D33 D34 1 -0.07474 0.05038 -0.15152 0.07410 0.00151 D35 D36 D37 D38 D39 1 0.12664 -0.07526 -0.04253 -0.11512 0.01001 D40 D41 D42 D43 D44 1 -0.19189 0.12111 0.04852 0.17365 -0.02825 RFO step: Lambda0=3.025122774D-04 Lambda=-7.28619127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.01813801 RMS(Int)= 0.00033544 Iteration 2 RMS(Cart)= 0.00024867 RMS(Int)= 0.00018353 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08471 0.00064 0.00000 0.00019 0.00019 2.08490 R2 2.61831 -0.00391 0.00000 -0.00413 -0.00416 2.61416 R3 2.62312 0.00134 0.00000 0.00310 0.00308 2.62620 R4 2.08390 0.00061 0.00000 0.00012 0.00012 2.08402 R5 2.62378 0.00193 0.00000 0.00515 0.00514 2.62892 R6 2.07143 0.00114 0.00000 0.00145 0.00145 2.07287 R7 2.12647 -0.00300 0.00000 -0.01330 -0.01335 2.11313 R8 3.65984 0.01576 0.00000 0.02465 0.02451 3.68435 R9 3.24181 0.03212 0.00000 0.10200 0.10211 3.34392 R10 3.27695 0.03199 0.00000 0.07711 0.07660 3.35356 R11 2.00212 0.04423 0.00000 0.13423 0.13490 2.13701 R12 2.07700 0.00077 0.00000 0.00069 0.00069 2.07769 R13 2.10555 0.00095 0.00000 -0.00336 -0.00330 2.10225 R14 3.61510 0.01286 0.00000 0.01750 0.01745 3.63255 R15 3.32604 0.02634 0.00000 0.07957 0.07957 3.40561 R16 3.35318 0.02707 0.00000 0.08191 0.08175 3.43493 R17 2.15545 0.03999 0.00000 0.13797 0.13826 2.29371 R18 2.07744 -0.00060 0.00000 -0.00293 -0.00293 2.07451 R19 2.10933 -0.00135 0.00000 0.00720 0.00740 2.11673 R20 2.63047 0.00263 0.00000 0.00633 0.00635 2.63682 R21 2.07396 -0.00035 0.00000 -0.00138 -0.00138 2.07258 R22 2.10087 0.00060 0.00000 -0.00260 -0.00255 2.09833 A1 2.04741 0.00161 0.00000 0.00579 0.00578 2.05320 A2 2.06535 -0.00026 0.00000 0.00042 0.00041 2.06577 A3 2.16834 -0.00153 0.00000 -0.00706 -0.00714 2.16120 A4 2.05048 0.00153 0.00000 0.00522 0.00521 2.05568 A5 2.16563 -0.00141 0.00000 -0.00550 -0.00558 2.16005 A6 2.06574 -0.00028 0.00000 -0.00045 -0.00046 2.06527 A7 2.07080 -0.00099 0.00000 -0.00011 -0.00013 2.07067 A8 2.16603 0.00267 0.00000 0.00102 0.00095 2.16699 A9 1.77613 0.00484 0.00000 0.01489 0.01501 1.79114 A10 2.31995 0.00067 0.00000 0.00668 0.00648 2.32643 A11 2.02133 -0.00346 0.00000 -0.00548 -0.00557 2.01576 A12 2.03731 -0.00626 0.00000 -0.02470 -0.02476 2.01255 A13 1.78979 -0.00142 0.00000 -0.01022 -0.01003 1.77975 A14 2.06697 -0.00097 0.00000 -0.00153 -0.00162 2.06535 A15 2.20028 -0.00066 0.00000 -0.00377 -0.00406 2.19622 A16 1.78122 0.00464 0.00000 0.01375 0.01390 1.79512 A17 2.32943 0.00165 0.00000 0.00568 0.00571 2.33515 A18 1.98988 -0.00035 0.00000 -0.00202 -0.00215 1.98773 A19 1.99161 -0.00497 0.00000 -0.01900 -0.01902 1.97260 A20 1.76000 -0.00179 0.00000 -0.00845 -0.00840 1.75159 A21 1.66640 0.00504 0.00000 0.01285 0.01293 1.67933 A22 2.00017 -0.00491 0.00000 -0.01134 -0.01125 1.98892 A23 2.19180 0.00107 0.00000 0.00487 0.00473 2.19654 A24 1.82147 -0.00285 0.00000 -0.01102 -0.01053 1.81094 A25 2.03834 0.00547 0.00000 0.01787 0.01756 2.05590 A26 2.12391 0.00022 0.00000 0.00306 0.00292 2.12682 A27 2.11840 -0.00635 0.00000 -0.02387 -0.02430 2.09410 A28 1.97160 -0.00190 0.00000 -0.00375 -0.00385 1.96775 A29 1.71730 0.00301 0.00000 0.00829 0.00847 1.72577 A30 1.79346 -0.00210 0.00000 -0.00671 -0.00626 1.78720 A31 2.23544 0.00142 0.00000 0.00460 0.00439 2.23983 A32 2.11990 -0.00036 0.00000 -0.00002 -0.00017 2.11973 A33 2.07139 -0.00337 0.00000 -0.01319 -0.01354 2.05785 A34 2.08013 0.00236 0.00000 0.00735 0.00710 2.08722 D1 -0.02004 0.00021 0.00000 0.00065 0.00067 -0.01937 D2 -3.10489 0.00354 0.00000 0.01606 0.01612 -3.08877 D3 3.05106 -0.00288 0.00000 -0.01374 -0.01376 3.03730 D4 -0.03379 0.00046 0.00000 0.00166 0.00169 -0.03210 D5 -0.03125 0.00016 0.00000 0.00333 0.00337 -0.02788 D6 -2.92399 0.00937 0.00000 0.02640 0.02638 -2.89761 D7 2.23052 -0.00474 0.00000 -0.01695 -0.01692 2.21360 D8 2.54823 -0.00479 0.00000 -0.00935 -0.00931 2.53892 D9 -3.10168 0.00320 0.00000 0.01767 0.01770 -3.08398 D10 0.28877 0.01242 0.00000 0.04074 0.04072 0.32949 D11 -0.83991 -0.00169 0.00000 -0.00261 -0.00259 -0.84250 D12 -0.52220 -0.00174 0.00000 0.00499 0.00502 -0.51717 D13 3.11148 -0.00255 0.00000 -0.01474 -0.01475 3.09673 D14 -0.28885 -0.01228 0.00000 -0.05073 -0.05064 -0.33949 D15 0.90886 0.00078 0.00000 -0.00011 -0.00014 0.90871 D16 0.60030 0.00075 0.00000 -0.00169 -0.00171 0.59859 D17 0.02709 0.00076 0.00000 0.00062 0.00060 0.02770 D18 2.90994 -0.00897 0.00000 -0.03536 -0.03528 2.87466 D19 -2.17553 0.00409 0.00000 0.01525 0.01521 -2.16032 D20 -2.48408 0.00406 0.00000 0.01367 0.01365 -2.47044 D21 -1.50070 -0.00022 0.00000 -0.00385 -0.00368 -1.50437 D22 0.74438 0.00099 0.00000 0.00280 0.00283 0.74721 D23 0.78189 -0.00188 0.00000 -0.00894 -0.00883 0.77306 D24 3.02697 -0.00067 0.00000 -0.00229 -0.00233 3.02464 D25 -0.78844 -0.00007 0.00000 -0.00110 -0.00114 -0.78957 D26 1.47103 0.00048 0.00000 0.00241 0.00225 1.47329 D27 -3.03940 0.00086 0.00000 0.00265 0.00272 -3.03667 D28 -0.77993 0.00141 0.00000 0.00616 0.00611 -0.77381 D29 0.01947 -0.00053 0.00000 -0.00051 -0.00048 0.01899 D30 0.63383 -0.00414 0.00000 -0.01113 -0.01102 0.62281 D31 -2.01266 -0.00278 0.00000 -0.00880 -0.00883 -2.02149 D32 1.29455 0.00659 0.00000 0.03140 0.03125 1.32581 D33 -0.60549 0.00473 0.00000 0.01401 0.01371 -0.59178 D34 0.00887 0.00112 0.00000 0.00339 0.00317 0.01205 D35 -2.63762 0.00247 0.00000 0.00571 0.00537 -2.63225 D36 0.66959 0.01185 0.00000 0.04592 0.04545 0.71504 D37 2.00841 0.00243 0.00000 0.00999 0.01005 2.01846 D38 2.62277 -0.00118 0.00000 -0.00063 -0.00048 2.62228 D39 -0.02373 0.00018 0.00000 0.00169 0.00171 -0.02201 D40 -2.99970 0.00955 0.00000 0.04190 0.04179 -2.95791 D41 -1.21212 -0.00753 0.00000 -0.03500 -0.03463 -1.24675 D42 -0.59776 -0.01114 0.00000 -0.04562 -0.04517 -0.64293 D43 3.03893 -0.00979 0.00000 -0.04329 -0.04297 2.99596 D44 0.06296 -0.00041 0.00000 -0.00309 -0.00290 0.06006 Item Value Threshold Converged? Maximum Force 0.044231 0.000450 NO RMS Force 0.009501 0.000300 NO Maximum Displacement 0.080588 0.001800 NO RMS Displacement 0.018173 0.001200 NO Predicted change in Energy=-2.580299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126422 -0.192405 0.145359 2 1 0 0.065304 -0.211825 1.246776 3 6 0 1.385503 -0.168589 -0.427189 4 1 0 2.257099 -0.151436 0.248261 5 6 0 -1.055161 -0.095333 -0.579742 6 1 0 -2.006269 -0.068343 -0.033945 7 1 0 -1.135764 -0.290319 -1.677876 8 6 0 1.610243 -0.081690 -1.797328 9 1 0 2.649015 -0.026134 -2.153274 10 1 0 0.873050 -0.322794 -2.594815 11 1 0 -1.040942 2.200340 -1.026643 12 6 0 -0.717492 1.433114 -1.742095 13 1 0 -1.482903 0.698800 -2.102114 14 6 0 0.558217 1.444180 -2.307284 15 1 0 1.281389 2.234567 -2.072342 16 1 0 0.759067 0.750257 -3.150544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103283 0.000000 3 C 1.383353 2.132360 0.000000 4 H 2.133554 2.409283 1.102818 0.000000 5 C 1.389724 2.145969 2.446524 3.414645 0.000000 6 H 2.143807 2.439723 3.415964 4.273505 1.096918 7 H 2.219659 3.162644 2.817059 3.903948 1.118219 8 C 2.447042 3.416188 1.391164 2.146560 2.930372 9 H 3.416846 4.274387 2.143857 2.436528 4.025135 10 H 2.843063 3.927161 2.232709 3.166708 2.798260 11 H 2.908875 3.494389 3.443662 4.246564 2.338811 12 C 2.630016 3.500278 2.952460 3.914142 1.949676 13 H 2.904360 3.800165 3.433000 4.498309 1.769528 14 C 2.979986 3.951792 2.611548 3.458757 2.820903 15 H 3.484586 4.298866 2.914194 3.468461 3.621568 16 H 3.485947 4.554485 2.941659 3.822175 3.258139 6 7 8 9 10 6 H 0.000000 7 H 1.873382 0.000000 8 C 4.023538 2.756511 0.000000 9 H 5.115174 3.823657 1.099468 0.000000 10 H 3.861772 2.208431 1.112462 1.853919 0.000000 11 H 2.657862 2.576136 3.581955 4.454466 3.533940 12 C 2.614019 1.774626 2.777775 3.692132 2.517969 13 H 2.267101 1.130859 3.204624 4.195342 2.614751 14 C 3.745983 2.504838 1.922263 2.560660 1.817688 15 H 4.501906 3.517568 2.355595 2.643430 2.641934 16 H 4.246219 2.615709 1.802174 2.273595 1.213781 11 12 13 14 15 11 H 0.000000 12 C 1.097783 0.000000 13 H 1.899102 1.120127 0.000000 14 C 2.183834 1.395347 2.182626 0.000000 15 H 2.547132 2.178742 3.162401 1.096763 0.000000 16 H 3.139065 2.151801 2.475537 1.110386 1.907490 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 0.978103 -1.054801 -0.195230 2 1 0 1.660916 -1.704115 -0.769156 3 6 0 -0.368041 -1.373403 -0.202658 4 1 0 -0.686331 -2.246647 -0.796243 5 6 0 1.500609 0.082632 0.408561 6 1 0 2.575585 0.280340 0.316001 7 1 0 0.966151 0.682359 1.186441 8 6 0 -1.346736 -0.609773 0.425326 9 1 0 -2.396080 -0.922754 0.326581 10 1 0 -1.172946 0.135306 1.232931 11 1 0 0.887881 1.677821 -1.188302 12 6 0 0.332988 1.494068 -0.259080 13 1 0 0.854203 1.701988 0.710347 14 6 0 -1.020424 1.154595 -0.264326 15 1 0 -1.587650 1.078244 -1.199908 16 1 0 -1.560717 1.157544 0.705743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4319204 4.3099844 2.5097382 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 128.1209641293 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= 0.697D+00 DiagD=T ESCF= 12.547856 Diff= 0.821D+01 RMSDP= 0.243D+00. It= 2 PL= 0.495D-01 DiagD=T ESCF= 7.008207 Diff=-0.554D+01 RMSDP= 0.625D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 6.620061 Diff=-0.388D+00 RMSDP= 0.301D-02. It= 4 PL= 0.247D-02 DiagD=F ESCF= 6.558982 Diff=-0.611D-01 RMSDP= 0.391D-03. It= 5 PL= 0.111D-02 DiagD=F ESCF= 6.575116 Diff= 0.161D-01 RMSDP= 0.186D-03. It= 6 PL= 0.525D-03 DiagD=F ESCF= 6.574892 Diff=-0.224D-03 RMSDP= 0.172D-03. It= 7 PL= 0.458D-04 DiagD=F ESCF= 6.574760 Diff=-0.131D-03 RMSDP= 0.135D-04. It= 8 PL= 0.224D-04 DiagD=F ESCF= 6.574818 Diff= 0.576D-04 RMSDP= 0.854D-05. It= 9 PL= 0.135D-04 DiagD=F ESCF= 6.574818 Diff=-0.400D-06 RMSDP= 0.132D-04. It= 10 PL= 0.234D-05 DiagD=F ESCF= 6.574817 Diff=-0.620D-06 RMSDP= 0.235D-05. It= 11 PL= 0.192D-05 DiagD=F ESCF= 6.574817 Diff= 0.280D-06 RMSDP= 0.181D-05. 3-point extrapolation. It= 12 PL= 0.161D-05 DiagD=F ESCF= 6.574817 Diff=-0.165D-07 RMSDP= 0.545D-05. It= 13 PL= 0.723D-05 DiagD=F ESCF= 6.574817 Diff=-0.529D-08 RMSDP= 0.202D-05. It= 14 PL= 0.184D-05 DiagD=F ESCF= 6.574817 Diff= 0.111D-07 RMSDP= 0.156D-05. It= 15 PL= 0.146D-05 DiagD=F ESCF= 6.574817 Diff=-0.121D-07 RMSDP= 0.504D-05. It= 16 PL= 0.215D-06 DiagD=F ESCF= 6.574817 Diff=-0.725D-07 RMSDP= 0.598D-07. Energy= 0.241624817724 NIter= 17. Dipole moment= -0.055205 0.207255 0.126023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328251 -0.007486010 0.002816284 2 1 -0.000771597 0.001600385 0.000371660 3 6 0.000520730 -0.011040137 0.002521990 4 1 0.000750810 0.001077126 -0.000331978 5 6 0.017469593 -0.011518775 0.018465287 6 1 -0.001348659 0.004771204 -0.001083089 7 1 0.004014371 -0.072100111 0.022846851 8 6 0.002901381 -0.002122781 0.020141809 9 1 0.000149029 0.003823322 -0.000535907 10 1 0.011007484 -0.066009579 0.016785173 11 1 -0.000191454 0.005131290 -0.006562698 12 6 -0.001034600 0.022643211 0.010709108 13 1 -0.017864829 0.059255641 -0.047194375 14 6 0.004471228 0.015524179 0.008257865 15 1 -0.003482485 0.004050036 -0.004314643 16 1 -0.017919253 0.052400999 -0.042893339 ------------------------------------------------------------------- Cartesian Forces: Max 0.072100111 RMS 0.022348070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039459297 RMS 0.008191695 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.15147 -0.00491 -0.00027 0.00834 0.00918 Eigenvalues --- 0.01063 0.01551 0.01882 0.02599 0.02940 Eigenvalues --- 0.03422 0.03733 0.04195 0.04424 0.04787 Eigenvalues --- 0.05632 0.05819 0.06025 0.07805 0.08116 Eigenvalues --- 0.09419 0.10572 0.11750 0.12099 0.12412 Eigenvalues --- 0.17032 0.20833 0.22912 0.24819 0.26445 Eigenvalues --- 0.28778 0.30059 0.33015 0.37615 0.37654 Eigenvalues --- 0.40276 0.41257 0.41920 0.42146 0.74748 Eigenvalues --- 0.79400 0.881031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00010 0.15652 -0.12279 0.00005 -0.12336 R6 R7 R8 R9 R10 1 -0.00530 -0.01492 0.44821 0.05783 0.07152 R11 R12 R13 R14 R15 1 0.05112 -0.00444 -0.03605 0.47910 0.07605 R16 R17 R18 R19 R20 1 0.08334 -0.02877 -0.00554 -0.00445 -0.16366 R21 R22 A1 A2 A3 1 -0.00679 -0.03060 -0.05177 0.01078 0.04464 A4 A5 A6 A7 A8 1 -0.05466 0.04845 0.00911 0.04847 -0.10269 A9 A10 A11 A12 A13 1 -0.04085 -0.06239 0.09018 0.01314 -0.02722 A14 A15 A16 A17 A18 1 0.04599 -0.04087 -0.03549 -0.07643 0.03866 A19 A20 A21 A22 A23 1 0.00912 -0.01027 -0.04639 0.02141 -0.07332 A24 A25 A26 A27 A28 1 0.01119 -0.13702 0.00443 0.15074 -0.01570 A29 A30 A31 A32 A33 1 -0.03629 0.01447 -0.08578 0.01420 0.11442 A34 D1 D2 D3 D4 1 -0.08963 -0.00290 -0.05099 0.04859 0.00051 D5 D6 D7 D8 D9 1 0.03502 -0.14099 0.05184 -0.07021 -0.01400 D10 D11 D12 D13 D14 1 -0.19002 0.00282 -0.11924 0.00940 0.20292 D15 D16 D17 D18 D19 1 -0.00384 0.09576 -0.03649 0.15703 -0.04973 D20 D21 D22 D23 D24 1 0.04987 -0.01569 -0.03027 0.02367 0.00909 D25 D26 D27 D28 D29 1 0.03337 0.01753 -0.00441 -0.02025 -0.00195 D30 D31 D32 D33 D34 1 -0.07015 0.05219 -0.15310 0.07208 0.00388 D35 D36 D37 D38 D39 1 0.12622 -0.07908 -0.04487 -0.11307 0.00927 D40 D41 D42 D43 D44 1 -0.19602 0.12150 0.05331 0.17564 -0.02965 RFO step: Lambda0=1.809340417D-05 Lambda=-6.42071527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.01737802 RMS(Int)= 0.00026312 Iteration 2 RMS(Cart)= 0.00019553 RMS(Int)= 0.00012388 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08490 0.00039 0.00000 0.00019 0.00019 2.08509 R2 2.61416 -0.00319 0.00000 0.00060 0.00055 2.61471 R3 2.62620 0.00081 0.00000 0.00009 0.00008 2.62628 R4 2.08402 0.00041 0.00000 0.00004 0.00004 2.08406 R5 2.62892 0.00078 0.00000 -0.00019 -0.00025 2.62867 R6 2.07287 0.00075 0.00000 0.00094 0.00094 2.07381 R7 2.11313 -0.00100 0.00000 0.00507 0.00519 2.11832 R8 3.68435 0.01016 0.00000 0.03664 0.03670 3.72105 R9 3.34392 0.02606 0.00000 0.07383 0.07365 3.41757 R10 3.35356 0.02684 0.00000 0.10760 0.10737 3.46092 R11 2.13701 0.03946 0.00000 0.14207 0.14249 2.27950 R12 2.07769 0.00051 0.00000 0.00014 0.00014 2.07783 R13 2.10225 0.00067 0.00000 -0.00311 -0.00312 2.09913 R14 3.63255 0.00769 0.00000 0.02790 0.02779 3.66034 R15 3.40561 0.02185 0.00000 0.08020 0.08015 3.48576 R16 3.43493 0.02278 0.00000 0.08094 0.08103 3.51596 R17 2.29371 0.03624 0.00000 0.14221 0.14240 2.43612 R18 2.07451 -0.00063 0.00000 -0.00121 -0.00121 2.07329 R19 2.11673 -0.00424 0.00000 -0.02399 -0.02401 2.09272 R20 2.63682 0.00185 0.00000 -0.00057 -0.00052 2.63631 R21 2.07258 -0.00030 0.00000 -0.00074 -0.00074 2.07184 R22 2.09833 0.00073 0.00000 -0.00217 -0.00217 2.09616 A1 2.05320 0.00132 0.00000 0.00142 0.00140 2.05460 A2 2.06577 -0.00017 0.00000 -0.00199 -0.00199 2.06378 A3 2.16120 -0.00135 0.00000 -0.00017 -0.00020 2.16100 A4 2.05568 0.00119 0.00000 0.00277 0.00279 2.05848 A5 2.16005 -0.00106 0.00000 -0.00447 -0.00457 2.15548 A6 2.06527 -0.00031 0.00000 0.00088 0.00089 2.06616 A7 2.07067 -0.00052 0.00000 0.00101 0.00084 2.07151 A8 2.16699 0.00179 0.00000 0.00484 0.00485 2.17184 A9 1.79114 0.00349 0.00000 0.00599 0.00598 1.79712 A10 2.32643 -0.00040 0.00000 -0.00633 -0.00627 2.32016 A11 2.01576 -0.00305 0.00000 -0.01167 -0.01174 2.00402 A12 2.01255 -0.00532 0.00000 -0.01938 -0.01934 1.99321 A13 1.77975 -0.00102 0.00000 -0.00670 -0.00683 1.77292 A14 2.06535 -0.00072 0.00000 0.00158 0.00151 2.06686 A15 2.19622 -0.00137 0.00000 -0.01071 -0.01092 2.18530 A16 1.79512 0.00339 0.00000 0.01018 0.01030 1.80542 A17 2.33515 0.00141 0.00000 0.00267 0.00274 2.33788 A18 1.98773 0.00000 0.00000 0.00222 0.00218 1.98990 A19 1.97260 -0.00421 0.00000 -0.01729 -0.01732 1.95528 A20 1.75159 -0.00185 0.00000 -0.01041 -0.01042 1.74117 A21 1.67933 0.00368 0.00000 0.01218 0.01227 1.69160 A22 1.98892 -0.00363 0.00000 -0.00677 -0.00678 1.98214 A23 2.19654 0.00108 0.00000 0.00399 0.00380 2.20034 A24 1.81094 -0.00224 0.00000 -0.00250 -0.00215 1.80880 A25 2.05590 0.00416 0.00000 0.00456 0.00439 2.06029 A26 2.12682 0.00022 0.00000 -0.00164 -0.00172 2.12511 A27 2.09410 -0.00537 0.00000 -0.00623 -0.00643 2.08767 A28 1.96775 -0.00129 0.00000 -0.00356 -0.00358 1.96417 A29 1.72577 0.00218 0.00000 0.00670 0.00679 1.73256 A30 1.78720 -0.00185 0.00000 -0.00689 -0.00652 1.78068 A31 2.23983 0.00125 0.00000 0.00318 0.00298 2.24281 A32 2.11973 -0.00029 0.00000 -0.00078 -0.00091 2.11883 A33 2.05785 -0.00292 0.00000 -0.00607 -0.00630 2.05156 A34 2.08722 0.00155 0.00000 0.00051 0.00030 2.08753 D1 -0.01937 0.00017 0.00000 0.00086 0.00093 -0.01844 D2 -3.08877 0.00318 0.00000 0.01422 0.01431 -3.07446 D3 3.03730 -0.00262 0.00000 -0.00962 -0.00954 3.02776 D4 -0.03210 0.00039 0.00000 0.00375 0.00384 -0.02826 D5 -0.02788 0.00040 0.00000 0.00673 0.00675 -0.02113 D6 -2.89761 0.00886 0.00000 0.03460 0.03449 -2.86312 D7 2.21360 -0.00409 0.00000 -0.01341 -0.01345 2.20014 D8 2.53892 -0.00479 0.00000 -0.02510 -0.02482 2.51410 D9 -3.08398 0.00315 0.00000 0.01712 0.01711 -3.06686 D10 0.32949 0.01160 0.00000 0.04499 0.04485 0.37434 D11 -0.84250 -0.00135 0.00000 -0.00303 -0.00309 -0.84559 D12 -0.51717 -0.00205 0.00000 -0.01471 -0.01445 -0.53163 D13 3.09673 -0.00253 0.00000 -0.01423 -0.01423 3.08249 D14 -0.33949 -0.01141 0.00000 -0.04305 -0.04283 -0.38233 D15 0.90871 0.00070 0.00000 -0.00092 -0.00092 0.90779 D16 0.59859 0.00085 0.00000 0.00317 0.00308 0.60167 D17 0.02770 0.00044 0.00000 -0.00088 -0.00087 0.02683 D18 2.87466 -0.00844 0.00000 -0.02969 -0.02947 2.84519 D19 -2.16032 0.00367 0.00000 0.01244 0.01244 -2.14787 D20 -2.47044 0.00382 0.00000 0.01653 0.01644 -2.45400 D21 -1.50437 -0.00007 0.00000 -0.00120 -0.00103 -1.50540 D22 0.74721 0.00081 0.00000 0.00148 0.00158 0.74879 D23 0.77306 -0.00163 0.00000 -0.00853 -0.00849 0.76457 D24 3.02464 -0.00075 0.00000 -0.00585 -0.00588 3.01876 D25 -0.78957 -0.00037 0.00000 0.00092 0.00088 -0.78869 D26 1.47329 0.00004 0.00000 0.00252 0.00237 1.47566 D27 -3.03667 0.00074 0.00000 0.00248 0.00253 -3.03414 D28 -0.77381 0.00114 0.00000 0.00408 0.00402 -0.76979 D29 0.01899 -0.00024 0.00000 -0.00241 -0.00245 0.01653 D30 0.62281 -0.00305 0.00000 -0.01462 -0.01454 0.60827 D31 -2.02149 -0.00193 0.00000 -0.00803 -0.00808 -2.02957 D32 1.32581 0.00707 0.00000 0.02701 0.02691 1.35272 D33 -0.59178 0.00314 0.00000 0.00637 0.00628 -0.58550 D34 0.01205 0.00034 0.00000 -0.00584 -0.00581 0.00624 D35 -2.63225 0.00146 0.00000 0.00075 0.00065 -2.63160 D36 0.71504 0.01046 0.00000 0.03578 0.03564 0.75068 D37 2.01846 0.00189 0.00000 0.00747 0.00748 2.02594 D38 2.62228 -0.00092 0.00000 -0.00474 -0.00461 2.61768 D39 -0.02201 0.00021 0.00000 0.00185 0.00185 -0.02016 D40 -2.95791 0.00921 0.00000 0.03688 0.03684 -2.92106 D41 -1.24675 -0.00743 0.00000 -0.02430 -0.02424 -1.27099 D42 -0.64293 -0.01024 0.00000 -0.03651 -0.03632 -0.67925 D43 2.99596 -0.00912 0.00000 -0.02992 -0.02987 2.96609 D44 0.06006 -0.00012 0.00000 0.00511 0.00513 0.06519 Item Value Threshold Converged? Maximum Force 0.039459 0.000450 NO RMS Force 0.008192 0.000300 NO Maximum Displacement 0.084986 0.001800 NO RMS Displacement 0.017402 0.001200 NO Predicted change in Energy=-2.257293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130114 -0.204805 0.150448 2 1 0 0.065733 -0.217100 1.251884 3 6 0 1.390299 -0.180631 -0.420361 4 1 0 2.262665 -0.156958 0.253929 5 6 0 -1.050228 -0.104438 -0.576309 6 1 0 -2.002092 -0.061509 -0.031857 7 1 0 -1.143267 -0.335292 -1.669295 8 6 0 1.610832 -0.085475 -1.790502 9 1 0 2.647582 -0.016192 -2.150140 10 1 0 0.876553 -0.358896 -2.577885 11 1 0 -1.042554 2.217032 -1.037242 12 6 0 -0.718653 1.444600 -1.745870 13 1 0 -1.477987 0.731569 -2.121879 14 6 0 0.557084 1.454405 -2.310342 15 1 0 1.277809 2.247666 -2.079427 16 1 0 0.742889 0.778413 -3.169947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103384 0.000000 3 C 1.383645 2.133590 0.000000 4 H 2.135596 2.413720 1.102837 0.000000 5 C 1.389768 2.144842 2.446690 3.415744 0.000000 6 H 2.144778 2.438872 3.416642 4.275387 1.097414 7 H 2.224858 3.163690 2.828907 3.915478 1.120968 8 C 2.444188 3.414787 1.391034 2.147020 2.925041 9 H 3.415541 4.275521 2.144746 2.438755 4.019767 10 H 2.832793 3.917227 2.225000 3.159313 2.789899 11 H 2.941268 3.520426 3.471038 4.269360 2.366800 12 C 2.652728 3.516111 2.974227 3.930960 1.969095 13 H 2.937049 3.829533 3.457504 4.519560 1.808500 14 C 2.998461 3.965452 2.634315 3.475771 2.832016 15 H 3.507729 4.317619 2.943090 3.492379 3.634764 16 H 3.516708 4.582813 2.983140 3.861032 3.274393 6 7 8 9 10 6 H 0.000000 7 H 1.869155 0.000000 8 C 4.018287 2.768061 0.000000 9 H 5.109662 3.834524 1.099540 0.000000 10 H 3.854516 2.214896 1.110810 1.853903 0.000000 11 H 2.668944 2.631348 3.592966 4.454542 3.562578 12 C 2.617904 1.831441 2.787405 3.691732 2.547455 13 H 2.296051 1.206260 3.212192 4.192883 2.634561 14 C 3.746848 2.550520 1.936969 2.560958 1.860565 15 H 4.503619 3.563915 2.374433 2.646948 2.683959 16 H 4.252998 2.655160 1.844586 2.302012 1.289137 11 12 13 14 15 11 H 0.000000 12 C 1.097140 0.000000 13 H 1.890142 1.107422 0.000000 14 C 2.182023 1.395073 2.167839 0.000000 15 H 2.543850 2.177621 3.145594 1.096371 0.000000 16 H 3.131431 2.146603 2.456202 1.109238 1.906326 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 1.121632 -0.911626 -0.198604 2 1 0 1.889033 -1.446872 -0.783466 3 6 0 -0.164595 -1.421575 -0.205381 4 1 0 -0.359384 -2.324402 -0.808051 5 6 0 1.475039 0.287525 0.408517 6 1 0 2.506048 0.648101 0.302112 7 1 0 0.883816 0.785390 1.220401 8 6 0 -1.239234 -0.802578 0.424675 9 1 0 -2.237333 -1.251556 0.318819 10 1 0 -1.158969 -0.069913 1.255733 11 1 0 0.622939 1.813011 -1.187903 12 6 0 0.109146 1.539563 -0.257870 13 1 0 0.579079 1.830900 0.701646 14 6 0 -1.180779 1.008230 -0.260457 15 1 0 -1.736348 0.861749 -1.194221 16 1 0 -1.716142 0.956355 0.709649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274597 4.2458370 2.4898528 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 127.6587736832 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= 0.696D+00 DiagD=T ESCF= 12.252977 Diff= 0.792D+01 RMSDP= 0.243D+00. It= 2 PL= 0.497D-01 DiagD=T ESCF= 6.456269 Diff=-0.580D+01 RMSDP= 0.677D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 6.019543 Diff=-0.437D+00 RMSDP= 0.346D-02. It= 4 PL= 0.247D-02 DiagD=F ESCF= 5.942182 Diff=-0.774D-01 RMSDP= 0.537D-03. It= 5 PL= 0.111D-02 DiagD=F ESCF= 5.961323 Diff= 0.191D-01 RMSDP= 0.277D-03. It= 6 PL= 0.522D-03 DiagD=F ESCF= 5.960845 Diff=-0.477D-03 RMSDP= 0.293D-03. It= 7 PL= 0.785D-04 DiagD=F ESCF= 5.960490 Diff=-0.355D-03 RMSDP= 0.514D-04. It= 8 PL= 0.479D-04 DiagD=F ESCF= 5.960630 Diff= 0.140D-03 RMSDP= 0.390D-04. 3-point extrapolation. It= 9 PL= 0.354D-04 DiagD=F ESCF= 5.960622 Diff=-0.765D-05 RMSDP= 0.871D-04. It= 10 PL= 0.133D-03 DiagD=F ESCF= 5.960617 Diff=-0.481D-05 RMSDP= 0.464D-04. It= 11 PL= 0.427D-04 DiagD=F ESCF= 5.960627 Diff= 0.926D-05 RMSDP= 0.354D-04. It= 12 PL= 0.323D-04 DiagD=F ESCF= 5.960620 Diff=-0.626D-05 RMSDP= 0.907D-04. It= 13 PL= 0.766D-05 DiagD=F ESCF= 5.960596 Diff=-0.248D-04 RMSDP= 0.630D-05. It= 14 PL= 0.483D-05 DiagD=F ESCF= 5.960612 Diff= 0.161D-04 RMSDP= 0.484D-05. 3-point extrapolation. It= 15 PL= 0.400D-05 DiagD=F ESCF= 5.960612 Diff=-0.118D-06 RMSDP= 0.136D-04. It= 16 PL= 0.171D-04 DiagD=F ESCF= 5.960611 Diff=-0.432D-07 RMSDP= 0.546D-05. It= 17 PL= 0.460D-05 DiagD=F ESCF= 5.960612 Diff= 0.887D-07 RMSDP= 0.418D-05. It= 18 PL= 0.356D-05 DiagD=F ESCF= 5.960611 Diff=-0.877D-07 RMSDP= 0.129D-04. It= 19 PL= 0.787D-06 DiagD=F ESCF= 5.960611 Diff=-0.482D-06 RMSDP= 0.288D-06. It= 20 PL= 0.460D-06 DiagD=F ESCF= 5.960611 Diff= 0.355D-06 RMSDP= 0.209D-06. It= 21 PL= 0.248D-06 DiagD=F ESCF= 5.960611 Diff=-0.221D-09 RMSDP= 0.362D-06. It= 22 PL= 0.749D-07 DiagD=F ESCF= 5.960611 Diff=-0.449D-09 RMSDP= 0.654D-07. Energy= 0.219052723027 NIter= 23. Dipole moment= -0.082981 0.193535 0.112428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088834 -0.006165823 0.001966843 2 1 -0.000588224 0.001433032 0.000319059 3 6 0.000402798 -0.008906270 0.001530741 4 1 0.000523123 0.000900932 -0.000240433 5 6 0.015149209 -0.010287254 0.011762910 6 1 -0.000935551 0.004489140 -0.000932518 7 1 0.004371901 -0.061543428 0.024223182 8 6 0.000983822 -0.001255198 0.016794992 9 1 -0.000082740 0.003577313 -0.000546598 10 1 0.010491208 -0.058114783 0.015819366 11 1 -0.000122201 0.004143983 -0.005165218 12 6 0.002843904 0.020253565 0.011855052 13 1 -0.019113250 0.049700497 -0.043276494 14 6 0.004178036 0.011050793 0.007142800 15 1 -0.002750604 0.003190494 -0.003685192 16 1 -0.015440266 0.047533009 -0.037568491 ------------------------------------------------------------------- Cartesian Forces: Max 0.061543428 RMS 0.019628797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034939704 RMS 0.007136066 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.15153 -0.00625 -0.00050 0.00802 0.00912 Eigenvalues --- 0.01002 0.01550 0.01850 0.02624 0.02955 Eigenvalues --- 0.03306 0.03537 0.04030 0.04385 0.04713 Eigenvalues --- 0.05630 0.05797 0.05982 0.07753 0.08049 Eigenvalues --- 0.09323 0.10509 0.11722 0.12051 0.12351 Eigenvalues --- 0.16999 0.20657 0.22916 0.24732 0.26413 Eigenvalues --- 0.28701 0.30011 0.32970 0.37611 0.37648 Eigenvalues --- 0.40273 0.41247 0.41915 0.42141 0.74694 Eigenvalues --- 0.79347 0.880691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00015 0.15598 -0.12241 0.00004 -0.12316 R6 R7 R8 R9 R10 1 -0.00529 -0.01727 0.44268 0.04994 0.06761 R11 R12 R13 R14 R15 1 0.03456 -0.00444 -0.03868 0.47631 0.06886 R16 R17 R18 R19 R20 1 0.07762 -0.04572 -0.00525 -0.00950 -0.16323 R21 R22 A1 A2 A3 1 -0.00668 -0.03224 -0.05143 0.01086 0.04476 A4 A5 A6 A7 A8 1 -0.05447 0.04852 0.00952 0.04770 -0.09976 A9 A10 A11 A12 A13 1 -0.04221 -0.06080 0.09196 0.01631 -0.02863 A14 A15 A16 A17 A18 1 0.04625 -0.03809 -0.03788 -0.07471 0.04115 A19 A20 A21 A22 A23 1 0.01166 -0.01115 -0.04892 0.02254 -0.07039 A24 A25 A26 A27 A28 1 0.00907 -0.13870 0.00506 0.15757 -0.01447 A29 A30 A31 A32 A33 1 -0.03890 0.01192 -0.08443 0.01580 0.11846 A34 D1 D2 D3 D4 1 -0.08734 -0.00327 -0.05312 0.04956 -0.00028 D5 D6 D7 D8 D9 1 0.03408 -0.14571 0.05319 -0.06699 -0.01586 D10 D11 D12 D13 D14 1 -0.19564 0.00326 -0.11692 0.01122 0.20825 D15 D16 D17 D18 D19 1 -0.00368 0.09319 -0.03590 0.16113 -0.05080 D20 D21 D22 D23 D24 1 0.04607 -0.01522 -0.02995 0.02441 0.00968 D25 D26 D27 D28 D29 1 0.03276 0.01767 -0.00548 -0.02058 -0.00165 D30 D31 D32 D33 D34 1 -0.06601 0.05380 -0.15418 0.06698 0.00262 D35 D36 D37 D38 D39 1 0.12243 -0.08555 -0.04655 -0.11091 0.00890 D40 D41 D42 D43 D44 1 -0.19908 0.12399 0.05963 0.17944 -0.02854 RFO step: Lambda0=1.630365306D-04 Lambda=-5.83386966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.01776540 RMS(Int)= 0.00033596 Iteration 2 RMS(Cart)= 0.00021357 RMS(Int)= 0.00019718 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08509 0.00034 0.00000 0.00007 0.00007 2.08516 R2 2.61471 -0.00281 0.00000 0.00278 0.00276 2.61747 R3 2.62628 -0.00047 0.00000 -0.00398 -0.00401 2.62227 R4 2.08406 0.00029 0.00000 0.00024 0.00024 2.08430 R5 2.62867 0.00015 0.00000 -0.00115 -0.00115 2.62753 R6 2.07381 0.00052 0.00000 0.00054 0.00054 2.07435 R7 2.11832 -0.00392 0.00000 -0.02647 -0.02655 2.09178 R8 3.72105 0.00710 0.00000 0.03626 0.03587 3.75692 R9 3.41757 0.02237 0.00000 0.11493 0.11501 3.53258 R10 3.46092 0.02223 0.00000 0.05299 0.05263 3.51355 R11 2.27950 0.03494 0.00000 0.14144 0.14236 2.42186 R12 2.07783 0.00033 0.00000 0.00029 0.00029 2.07812 R13 2.09913 0.00029 0.00000 -0.00453 -0.00459 2.09454 R14 3.66034 0.00479 0.00000 0.03298 0.03299 3.69334 R15 3.48576 0.01843 0.00000 0.07768 0.07768 3.56344 R16 3.51596 0.01967 0.00000 0.08199 0.08199 3.59795 R17 2.43612 0.03262 0.00000 0.14169 0.14180 2.57792 R18 2.07329 -0.00038 0.00000 -0.00219 -0.00219 2.07110 R19 2.09272 0.00182 0.00000 0.02625 0.02642 2.11915 R20 2.63631 0.00155 0.00000 -0.00140 -0.00138 2.63493 R21 2.07184 -0.00028 0.00000 -0.00061 -0.00061 2.07123 R22 2.09616 0.00063 0.00000 -0.00421 -0.00427 2.09189 A1 2.05460 0.00097 0.00000 0.00268 0.00272 2.05732 A2 2.06378 -0.00013 0.00000 0.00445 0.00448 2.06826 A3 2.16100 -0.00103 0.00000 -0.00791 -0.00803 2.15297 A4 2.05848 0.00081 0.00000 0.00020 0.00022 2.05870 A5 2.15548 -0.00075 0.00000 -0.00095 -0.00103 2.15445 A6 2.06616 -0.00025 0.00000 0.00011 0.00014 2.06630 A7 2.07151 -0.00046 0.00000 0.00321 0.00320 2.07471 A8 2.17184 0.00040 0.00000 -0.01521 -0.01509 2.15675 A9 1.79712 0.00224 0.00000 0.01220 0.01237 1.80950 A10 2.32016 0.00072 0.00000 0.00946 0.00930 2.32946 A11 2.00402 -0.00157 0.00000 0.00998 0.00993 2.01396 A12 1.99321 -0.00447 0.00000 -0.02272 -0.02277 1.97043 A13 1.77292 -0.00177 0.00000 -0.01653 -0.01635 1.75658 A14 2.06686 -0.00033 0.00000 0.00044 0.00036 2.06722 A15 2.18530 -0.00166 0.00000 -0.00736 -0.00751 2.17779 A16 1.80542 0.00235 0.00000 0.00824 0.00836 1.81379 A17 2.33788 0.00092 0.00000 0.00197 0.00204 2.33993 A18 1.98990 -0.00003 0.00000 0.00069 0.00068 1.99059 A19 1.95528 -0.00368 0.00000 -0.01671 -0.01671 1.93857 A20 1.74117 -0.00183 0.00000 -0.01191 -0.01196 1.72921 A21 1.69160 0.00292 0.00000 0.00361 0.00363 1.69523 A22 1.98214 -0.00271 0.00000 -0.00907 -0.00890 1.97324 A23 2.20034 0.00053 0.00000 -0.00162 -0.00186 2.19847 A24 1.80880 -0.00195 0.00000 -0.01447 -0.01399 1.79481 A25 2.06029 0.00324 0.00000 0.00675 0.00656 2.06685 A26 2.12511 0.00016 0.00000 0.00420 0.00405 2.12915 A27 2.08767 -0.00455 0.00000 -0.01597 -0.01622 2.07145 A28 1.96417 -0.00114 0.00000 -0.00424 -0.00437 1.95980 A29 1.73256 0.00171 0.00000 0.00218 0.00230 1.73486 A30 1.78068 -0.00152 0.00000 -0.00525 -0.00508 1.77561 A31 2.24281 0.00093 0.00000 -0.00246 -0.00258 2.24023 A32 2.11883 -0.00029 0.00000 0.00020 0.00013 2.11896 A33 2.05156 -0.00240 0.00000 -0.00172 -0.00178 2.04977 A34 2.08753 0.00094 0.00000 -0.00397 -0.00413 2.08340 D1 -0.01844 0.00027 0.00000 0.00043 0.00037 -0.01807 D2 -3.07446 0.00285 0.00000 0.00933 0.00926 -3.06520 D3 3.02776 -0.00207 0.00000 -0.00914 -0.00922 3.01854 D4 -0.02826 0.00051 0.00000 -0.00023 -0.00033 -0.02859 D5 -0.02113 0.00053 0.00000 0.00485 0.00488 -0.01626 D6 -2.86312 0.00749 0.00000 0.01124 0.01089 -2.85223 D7 2.20014 -0.00386 0.00000 -0.01283 -0.01274 2.18740 D8 2.51410 -0.00369 0.00000 -0.00984 -0.00974 2.50436 D9 -3.06686 0.00283 0.00000 0.01455 0.01462 -3.05224 D10 0.37434 0.00980 0.00000 0.02094 0.02063 0.39497 D11 -0.84559 -0.00156 0.00000 -0.00312 -0.00300 -0.84859 D12 -0.53163 -0.00139 0.00000 -0.00014 0.00000 -0.53163 D13 3.08249 -0.00230 0.00000 -0.01241 -0.01240 3.07009 D14 -0.38233 -0.01002 0.00000 -0.03598 -0.03590 -0.41823 D15 0.90779 0.00083 0.00000 0.00253 0.00250 0.91029 D16 0.60167 0.00114 0.00000 0.01260 0.01247 0.61414 D17 0.02683 0.00024 0.00000 -0.00347 -0.00348 0.02335 D18 2.84519 -0.00748 0.00000 -0.02704 -0.02698 2.81821 D19 -2.14787 0.00337 0.00000 0.01146 0.01142 -2.13646 D20 -2.45400 0.00368 0.00000 0.02154 0.02139 -2.43260 D21 -1.50540 0.00055 0.00000 0.00014 0.00027 -1.50513 D22 0.74879 0.00128 0.00000 0.00295 0.00297 0.75176 D23 0.76457 -0.00134 0.00000 -0.00161 -0.00150 0.76307 D24 3.01876 -0.00060 0.00000 0.00119 0.00120 3.01996 D25 -0.78869 -0.00022 0.00000 -0.00176 -0.00178 -0.79047 D26 1.47566 -0.00005 0.00000 -0.00241 -0.00250 1.47316 D27 -3.03414 0.00085 0.00000 0.00237 0.00239 -3.03176 D28 -0.76979 0.00101 0.00000 0.00172 0.00167 -0.76812 D29 0.01653 -0.00051 0.00000 0.00100 0.00101 0.01754 D30 0.60827 -0.00280 0.00000 -0.01155 -0.01142 0.59685 D31 -2.02957 -0.00166 0.00000 0.00159 0.00159 -2.02798 D32 1.35272 0.00643 0.00000 0.02786 0.02782 1.38054 D33 -0.58550 0.00324 0.00000 0.02165 0.02120 -0.56430 D34 0.00624 0.00096 0.00000 0.00910 0.00877 0.01501 D35 -2.63160 0.00210 0.00000 0.02224 0.02178 -2.60982 D36 0.75068 0.01019 0.00000 0.04851 0.04802 0.79870 D37 2.02594 0.00131 0.00000 0.00127 0.00130 2.02723 D38 2.61768 -0.00098 0.00000 -0.01128 -0.01113 2.60654 D39 -0.02016 0.00016 0.00000 0.00185 0.00188 -0.01828 D40 -2.92106 0.00825 0.00000 0.02813 0.02811 -2.89295 D41 -1.27099 -0.00723 0.00000 -0.03647 -0.03605 -1.30705 D42 -0.67925 -0.00951 0.00000 -0.04902 -0.04849 -0.72774 D43 2.96609 -0.00837 0.00000 -0.03588 -0.03547 2.93062 D44 0.06519 -0.00028 0.00000 -0.00961 -0.00924 0.05595 Item Value Threshold Converged? Maximum Force 0.034940 0.000450 NO RMS Force 0.007136 0.000300 NO Maximum Displacement 0.082927 0.001800 NO RMS Displacement 0.017790 0.001200 NO Predicted change in Energy=-1.961520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132686 -0.216983 0.160477 2 1 0 0.068479 -0.224199 1.262003 3 6 0 1.392505 -0.192656 -0.414654 4 1 0 2.266991 -0.164130 0.256903 5 6 0 -1.041987 -0.111124 -0.570622 6 1 0 -1.997403 -0.053598 -0.033210 7 1 0 -1.117086 -0.356711 -1.647339 8 6 0 1.607542 -0.092854 -1.784722 9 1 0 2.642347 -0.011803 -2.147946 10 1 0 0.877965 -0.394218 -2.562802 11 1 0 -1.048879 2.228056 -1.042475 12 6 0 -0.722069 1.457246 -1.749737 13 1 0 -1.490408 0.754303 -2.165762 14 6 0 0.552988 1.465221 -2.313976 15 1 0 1.274909 2.256893 -2.082881 16 1 0 0.728200 0.808948 -3.188053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103420 0.000000 3 C 1.385104 2.136637 0.000000 4 H 2.137136 2.418117 1.102964 0.000000 5 C 1.387648 2.145795 2.440844 3.411296 0.000000 6 H 2.145108 2.444289 3.414134 4.275680 1.097699 7 H 2.202192 3.144423 2.800798 3.887827 1.106920 8 C 2.444260 3.415918 1.390427 2.146669 2.914510 9 H 3.416038 4.277577 2.144554 2.438728 4.009006 10 H 2.828975 3.913222 2.218088 3.151677 2.781211 11 H 2.970084 3.545794 3.494904 4.290213 2.386305 12 C 2.680031 3.538757 2.996005 3.948411 1.988075 13 H 2.998203 3.890652 3.503470 4.564085 1.869363 14 C 3.021487 3.984534 2.657210 3.493138 2.840438 15 H 3.529503 4.335843 2.965990 3.510010 3.641762 16 H 3.552439 4.615801 3.022623 3.896470 3.291054 6 7 8 9 10 6 H 0.000000 7 H 1.863397 0.000000 8 C 4.008112 2.740819 0.000000 9 H 5.099131 3.808268 1.099693 0.000000 10 H 3.844815 2.195383 1.108382 1.852401 0.000000 11 H 2.669130 2.655472 3.604736 4.456926 3.591718 12 C 2.618319 1.859291 2.798414 3.692692 2.578585 13 H 2.336135 1.281595 3.234217 4.203202 2.661941 14 C 3.743421 2.559881 1.954429 2.564096 1.903953 15 H 4.499727 3.569631 2.391831 2.649737 2.723284 16 H 4.257456 2.671636 1.885690 2.327964 1.364176 11 12 13 14 15 11 H 0.000000 12 C 1.095981 0.000000 13 H 1.904907 1.121406 0.000000 14 C 2.182798 1.394345 2.168603 0.000000 15 H 2.546226 2.176773 3.148274 1.096047 0.000000 16 H 3.126561 2.142971 2.443417 1.106980 1.901799 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 -1.404827 0.384250 -0.201100 2 1 0 -2.319576 0.556568 -0.793617 3 6 0 -0.433386 1.371554 -0.207695 4 1 0 -0.615346 2.271876 -0.818302 5 6 0 -1.234042 -0.850124 0.409407 6 1 0 -2.018529 -1.609757 0.297692 7 1 0 -0.506394 -1.035311 1.222738 8 6 0 0.798068 1.239058 0.424169 9 1 0 1.535239 2.046982 0.309440 10 1 0 1.002042 0.558919 1.275236 11 1 0 0.179896 -1.928265 -1.182085 12 6 0 0.536328 -1.462763 -0.256106 13 1 0 0.255672 -1.935478 0.721301 14 6 0 1.497780 -0.452913 -0.259520 15 1 0 1.948200 -0.096259 -1.192921 16 1 0 1.979270 -0.203644 0.705590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382048 4.1730982 2.4703164 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 127.2439169693 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= 0.740D+00 DiagD=T ESCF= 108.949538 Diff= 0.105D+03 RMSDP= 0.243D+00. It= 2 PL= 0.660D-01 DiagD=T ESCF= 25.645984 Diff=-0.833D+02 RMSDP= 0.501D-01. It= 3 PL= 0.382D-01 DiagD=F ESCF= 9.359919 Diff=-0.163D+02 RMSDP= 0.487D-01. It= 4 PL= 0.148D-01 DiagD=F ESCF= 0.511140 Diff=-0.885D+01 RMSDP= 0.908D-02. It= 5 PL= 0.125D-01 DiagD=F ESCF= 5.595271 Diff= 0.508D+01 RMSDP= 0.488D-02. It= 6 PL= 0.472D-02 DiagD=F ESCF= 5.474388 Diff=-0.121D+00 RMSDP= 0.267D-02. It= 7 PL= 0.140D-02 DiagD=F ESCF= 5.443874 Diff=-0.305D-01 RMSDP= 0.103D-02. It= 8 PL= 0.729D-03 DiagD=F ESCF= 5.446262 Diff= 0.239D-02 RMSDP= 0.717D-03. It= 9 PL= 0.515D-03 DiagD=F ESCF= 5.443886 Diff=-0.238D-02 RMSDP= 0.174D-02. It= 10 PL= 0.393D-03 DiagD=F ESCF= 5.435097 Diff=-0.879D-02 RMSDP= 0.223D-03. It= 11 PL= 0.301D-03 DiagD=F ESCF= 5.440935 Diff= 0.584D-02 RMSDP= 0.769D-04. It= 12 PL= 0.732D-04 DiagD=F ESCF= 5.440909 Diff=-0.269D-04 RMSDP= 0.519D-04. It= 13 PL= 0.515D-04 DiagD=F ESCF= 5.440897 Diff=-0.119D-04 RMSDP= 0.269D-04. It= 14 PL= 0.277D-04 DiagD=F ESCF= 5.440895 Diff=-0.167D-05 RMSDP= 0.196D-04. 3-point extrapolation. It= 15 PL= 0.195D-04 DiagD=F ESCF= 5.440893 Diff=-0.181D-05 RMSDP= 0.513D-04. It= 16 PL= 0.776D-04 DiagD=F ESCF= 5.440892 Diff=-0.102D-05 RMSDP= 0.196D-04. It= 17 PL= 0.258D-04 DiagD=F ESCF= 5.440894 Diff= 0.210D-05 RMSDP= 0.181D-04. It= 18 PL= 0.173D-04 DiagD=F ESCF= 5.440893 Diff=-0.148D-05 RMSDP= 0.298D-04. It= 19 PL= 0.101D-04 DiagD=F ESCF= 5.440890 Diff=-0.289D-05 RMSDP= 0.746D-05. It= 20 PL= 0.655D-05 DiagD=F ESCF= 5.440891 Diff= 0.119D-05 RMSDP= 0.415D-05. It= 21 PL= 0.331D-05 DiagD=F ESCF= 5.440891 Diff=-0.819D-07 RMSDP= 0.577D-05. It= 22 PL= 0.225D-05 DiagD=F ESCF= 5.440891 Diff=-0.117D-06 RMSDP= 0.187D-05. 4-point extrapolation. It= 23 PL= 0.160D-05 DiagD=F ESCF= 5.440891 Diff= 0.303D-07 RMSDP= 0.118D-05. It= 24 PL= 0.157D-05 DiagD=F ESCF= 5.440891 Diff=-0.617D-08 RMSDP= 0.386D-05. It= 25 PL= 0.301D-06 DiagD=F ESCF= 5.440891 Diff=-0.482D-07 RMSDP= 0.121D-06. It= 26 PL= 0.890D-06 DiagD=F ESCF= 5.440891 Diff= 0.403D-07 RMSDP= 0.338D-06. It= 27 PL= 0.249D-06 DiagD=F ESCF= 5.440891 Diff=-0.458D-09 RMSDP= 0.283D-06. It= 28 PL= 0.134D-06 DiagD=F ESCF= 5.440891 Diff=-0.302D-09 RMSDP= 0.137D-06. It= 29 PL= 0.114D-06 DiagD=F ESCF= 5.440891 Diff=-0.805D-11 RMSDP= 0.927D-07. Energy= 0.199952973118 NIter= 30. Dipole moment= 0.159719 -0.144045 0.098431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000824042 -0.004176302 0.002313731 2 1 -0.000403638 0.001219736 0.000098800 3 6 0.001094028 -0.007239938 0.000879190 4 1 0.000379320 0.000810294 -0.000212092 5 6 0.013100561 -0.007254040 0.014654985 6 1 -0.000778135 0.003918697 -0.001120723 7 1 0.002803288 -0.056086340 0.016112917 8 6 0.000486110 -0.001522378 0.015236847 9 1 -0.000235642 0.003375512 -0.000556391 10 1 0.009306234 -0.051052853 0.014382970 11 1 -0.000389691 0.003084247 -0.004339461 12 6 -0.002332888 0.010836756 0.005370827 13 1 -0.010905973 0.049939702 -0.033449437 14 6 0.002245983 0.009025315 0.006830135 15 1 -0.002059668 0.002488331 -0.002850758 16 1 -0.013133933 0.042633264 -0.033351540 ------------------------------------------------------------------- Cartesian Forces: Max 0.056086340 RMS 0.017237456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031348516 RMS 0.006298374 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.15122 -0.00299 0.00007 0.00838 0.00908 Eigenvalues --- 0.01022 0.01549 0.01736 0.02629 0.02717 Eigenvalues --- 0.03032 0.03468 0.03934 0.04414 0.04671 Eigenvalues --- 0.05607 0.05834 0.06292 0.07713 0.08008 Eigenvalues --- 0.09239 0.10489 0.11699 0.12007 0.12304 Eigenvalues --- 0.17061 0.20837 0.22992 0.24682 0.26407 Eigenvalues --- 0.28636 0.29966 0.32912 0.37606 0.37647 Eigenvalues --- 0.40270 0.41237 0.41911 0.42136 0.74637 Eigenvalues --- 0.79281 0.880451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00013 0.15490 -0.12217 0.00001 -0.12326 R6 R7 R8 R9 R10 1 -0.00527 -0.01438 0.44076 0.03613 0.07032 R11 R12 R13 R14 R15 1 0.01937 -0.00444 -0.04102 0.47244 0.06361 R16 R17 R18 R19 R20 1 0.07378 -0.05889 -0.00495 -0.01714 -0.16253 R21 R22 A1 A2 A3 1 -0.00658 -0.03355 -0.05123 0.01041 0.04559 A4 A5 A6 A7 A8 1 -0.05403 0.04802 0.01005 0.04684 -0.09725 A9 A10 A11 A12 A13 1 -0.04446 -0.05807 0.09228 0.01954 -0.03005 A14 A15 A16 A17 A18 1 0.04637 -0.03597 -0.03984 -0.07359 0.04354 A19 A20 A21 A22 A23 1 0.01367 -0.01175 -0.04986 0.02268 -0.07073 A24 A25 A26 A27 A28 1 0.00843 -0.13788 0.00533 0.16330 -0.01235 A29 A30 A31 A32 A33 1 -0.04126 0.00993 -0.08302 0.01663 0.12172 A34 D1 D2 D3 D4 1 -0.08563 -0.00382 -0.05490 0.05034 -0.00074 D5 D6 D7 D8 D9 1 0.03352 -0.14861 0.05450 -0.06592 -0.01749 D10 D11 D12 D13 D14 1 -0.19962 0.00348 -0.11694 0.01274 0.21254 D15 D16 D17 D18 D19 1 -0.00329 0.09017 -0.03531 0.16449 -0.05135 D20 D21 D22 D23 D24 1 0.04212 -0.01503 -0.02959 0.02430 0.00974 D25 D26 D27 D28 D29 1 0.03202 0.01772 -0.00652 -0.02082 -0.00186 D30 D31 D32 D33 D34 1 -0.06262 0.05429 -0.15501 0.06383 0.00306 D35 D36 D37 D38 D39 1 0.11998 -0.08933 -0.04763 -0.10840 0.00852 D40 D41 D42 D43 D44 1 -0.20079 0.12425 0.06348 0.18040 -0.02890 RFO step: Lambda0=2.545231858D-04 Lambda=-5.49728853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.01769306 RMS(Int)= 0.00036422 Iteration 2 RMS(Cart)= 0.00025044 RMS(Int)= 0.00018618 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08516 0.00011 0.00000 0.00019 0.00019 2.08535 R2 2.61747 -0.00230 0.00000 0.00206 0.00202 2.61949 R3 2.62227 0.00054 0.00000 -0.00157 -0.00156 2.62072 R4 2.08430 0.00019 0.00000 0.00000 0.00000 2.08430 R5 2.62753 -0.00032 0.00000 -0.00404 -0.00410 2.62343 R6 2.07435 0.00033 0.00000 0.00035 0.00035 2.07470 R7 2.09178 0.00215 0.00000 0.02217 0.02247 2.11425 R8 3.75692 0.00535 0.00000 0.04162 0.04153 3.79845 R9 3.53258 0.01838 0.00000 0.05149 0.05111 3.58369 R10 3.51355 0.01997 0.00000 0.12277 0.12245 3.63600 R11 2.42186 0.03135 0.00000 0.14154 0.14239 2.56425 R12 2.07812 0.00021 0.00000 -0.00028 -0.00028 2.07784 R13 2.09454 0.00070 0.00000 -0.00168 -0.00173 2.09281 R14 3.69334 0.00361 0.00000 0.03215 0.03209 3.72543 R15 3.56344 0.01608 0.00000 0.07890 0.07884 3.64228 R16 3.59795 0.01691 0.00000 0.07643 0.07655 3.67450 R17 2.57792 0.02911 0.00000 0.13952 0.13965 2.71757 R18 2.07110 -0.00051 0.00000 0.00075 0.00075 2.07185 R19 2.11915 -0.00706 0.00000 -0.04655 -0.04655 2.07260 R20 2.63493 0.00039 0.00000 -0.00545 -0.00541 2.62952 R21 2.07123 -0.00016 0.00000 0.00015 0.00015 2.07138 R22 2.09189 0.00096 0.00000 -0.00087 -0.00088 2.09101 A1 2.05732 0.00077 0.00000 -0.00185 -0.00185 2.05547 A2 2.06826 0.00000 0.00000 -0.00363 -0.00361 2.06465 A3 2.15297 -0.00096 0.00000 0.00492 0.00488 2.15785 A4 2.05870 0.00062 0.00000 0.00092 0.00097 2.05966 A5 2.15445 -0.00061 0.00000 -0.00381 -0.00393 2.15052 A6 2.06630 -0.00018 0.00000 0.00203 0.00206 2.06836 A7 2.07471 0.00001 0.00000 0.00130 0.00098 2.07568 A8 2.15675 0.00076 0.00000 0.00800 0.00840 2.16515 A9 1.80950 0.00188 0.00000 -0.00161 -0.00163 1.80787 A10 2.32946 -0.00147 0.00000 -0.01421 -0.01428 2.31518 A11 2.01396 -0.00228 0.00000 -0.01584 -0.01603 1.99793 A12 1.97043 -0.00391 0.00000 -0.01433 -0.01430 1.95613 A13 1.75658 -0.00077 0.00000 -0.00634 -0.00652 1.75006 A14 2.06722 -0.00041 0.00000 0.00368 0.00363 2.07085 A15 2.17779 -0.00173 0.00000 -0.01324 -0.01333 2.16446 A16 1.81379 0.00184 0.00000 0.00585 0.00595 1.81974 A17 2.33993 0.00093 0.00000 0.00004 0.00008 2.34000 A18 1.99059 0.00030 0.00000 0.00387 0.00387 1.99446 A19 1.93857 -0.00313 0.00000 -0.01586 -0.01589 1.92267 A20 1.72921 -0.00184 0.00000 -0.01246 -0.01248 1.71673 A21 1.69523 0.00180 0.00000 0.00916 0.00930 1.70453 A22 1.97324 -0.00220 0.00000 -0.00375 -0.00375 1.96949 A23 2.19847 0.00082 0.00000 0.00283 0.00262 2.20109 A24 1.79481 -0.00146 0.00000 0.00343 0.00376 1.79857 A25 2.06685 0.00203 0.00000 -0.00689 -0.00703 2.05982 A26 2.12915 0.00013 0.00000 -0.00566 -0.00572 2.12344 A27 2.07145 -0.00339 0.00000 0.00922 0.00929 2.08074 A28 1.95980 -0.00056 0.00000 -0.00257 -0.00262 1.95719 A29 1.73486 0.00091 0.00000 0.00299 0.00308 1.73794 A30 1.77561 -0.00123 0.00000 -0.00523 -0.00499 1.77061 A31 2.24023 0.00053 0.00000 -0.00009 -0.00023 2.24000 A32 2.11896 -0.00018 0.00000 -0.00142 -0.00152 2.11744 A33 2.04977 -0.00192 0.00000 -0.00051 -0.00063 2.04915 A34 2.08340 0.00039 0.00000 -0.00490 -0.00505 2.07834 D1 -0.01807 0.00008 0.00000 0.00085 0.00092 -0.01715 D2 -3.06520 0.00233 0.00000 0.01153 0.01161 -3.05359 D3 3.01854 -0.00195 0.00000 -0.00575 -0.00567 3.01286 D4 -0.02859 0.00029 0.00000 0.00493 0.00501 -0.02358 D5 -0.01626 0.00069 0.00000 0.00896 0.00896 -0.00729 D6 -2.85223 0.00707 0.00000 0.03751 0.03711 -2.81512 D7 2.18740 -0.00293 0.00000 -0.01076 -0.01087 2.17653 D8 2.50436 -0.00468 0.00000 -0.03708 -0.03642 2.46795 D9 -3.05224 0.00270 0.00000 0.01549 0.01549 -3.03675 D10 0.39497 0.00907 0.00000 0.04405 0.04364 0.43861 D11 -0.84859 -0.00093 0.00000 -0.00422 -0.00435 -0.85293 D12 -0.53163 -0.00267 0.00000 -0.03054 -0.02989 -0.56151 D13 3.07009 -0.00231 0.00000 -0.01395 -0.01394 3.05616 D14 -0.41823 -0.00874 0.00000 -0.03307 -0.03287 -0.45110 D15 0.91029 0.00057 0.00000 -0.00031 -0.00029 0.91000 D16 0.61414 0.00124 0.00000 0.00865 0.00853 0.62267 D17 0.02335 -0.00010 0.00000 -0.00316 -0.00314 0.02021 D18 2.81821 -0.00653 0.00000 -0.02228 -0.02208 2.79613 D19 -2.13646 0.00278 0.00000 0.01048 0.01051 -2.12595 D20 -2.43260 0.00345 0.00000 0.01943 0.01933 -2.41328 D21 -1.50513 0.00020 0.00000 0.00367 0.00387 -1.50126 D22 0.75176 0.00040 0.00000 0.00094 0.00114 0.75291 D23 0.76307 -0.00100 0.00000 -0.00552 -0.00552 0.75755 D24 3.01996 -0.00080 0.00000 -0.00824 -0.00824 3.01172 D25 -0.79047 -0.00070 0.00000 0.00085 0.00087 -0.78960 D26 1.47316 -0.00063 0.00000 -0.00030 -0.00038 1.47279 D27 -3.03176 0.00048 0.00000 0.00212 0.00217 -3.02958 D28 -0.76812 0.00056 0.00000 0.00097 0.00092 -0.76720 D29 0.01754 0.00014 0.00000 -0.00314 -0.00329 0.01425 D30 0.59685 -0.00172 0.00000 -0.01460 -0.01465 0.58220 D31 -2.02798 -0.00049 0.00000 -0.00394 -0.00408 -2.03206 D32 1.38054 0.00667 0.00000 0.02557 0.02540 1.40594 D33 -0.56430 0.00138 0.00000 -0.00038 -0.00039 -0.56470 D34 0.01501 -0.00048 0.00000 -0.01185 -0.01175 0.00325 D35 -2.60982 0.00074 0.00000 -0.00118 -0.00119 -2.61101 D36 0.79870 0.00791 0.00000 0.02833 0.02830 0.82700 D37 2.02723 0.00081 0.00000 0.00207 0.00207 2.02930 D38 2.60654 -0.00105 0.00000 -0.00939 -0.00929 2.59725 D39 -0.01828 0.00017 0.00000 0.00127 0.00127 -0.01701 D40 -2.89295 0.00734 0.00000 0.03078 0.03076 -2.86219 D41 -1.30705 -0.00649 0.00000 -0.01878 -0.01867 -1.32572 D42 -0.72774 -0.00835 0.00000 -0.03025 -0.03003 -0.75777 D43 2.93062 -0.00712 0.00000 -0.01958 -0.01946 2.91115 D44 0.05595 0.00005 0.00000 0.00993 0.01002 0.06597 Item Value Threshold Converged? Maximum Force 0.031349 0.000450 NO RMS Force 0.006298 0.000300 NO Maximum Displacement 0.099345 0.001800 NO RMS Displacement 0.017741 0.001200 NO Predicted change in Energy=-1.763109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.134779 -0.225703 0.161108 2 1 0 0.068964 -0.224306 1.262664 3 6 0 1.397378 -0.201080 -0.410483 4 1 0 2.270185 -0.164686 0.262879 5 6 0 -1.040571 -0.123181 -0.567810 6 1 0 -1.994734 -0.051284 -0.029522 7 1 0 -1.136615 -0.409282 -1.645149 8 6 0 1.611037 -0.097992 -1.778322 9 1 0 2.643288 -0.003094 -2.145000 10 1 0 0.883906 -0.428306 -2.545558 11 1 0 -1.044784 2.242272 -1.052190 12 6 0 -0.721923 1.466298 -1.756224 13 1 0 -1.484699 0.793868 -2.167225 14 6 0 0.550912 1.473917 -2.318410 15 1 0 1.270964 2.267506 -2.087692 16 1 0 0.718690 0.837444 -3.207862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103521 0.000000 3 C 1.386175 2.136503 0.000000 4 H 2.138700 2.418366 1.102965 0.000000 5 C 1.386823 2.142879 2.444262 3.413630 0.000000 6 H 2.145131 2.441010 3.416723 4.276434 1.097884 7 H 2.216463 3.153255 2.826459 3.912376 1.118811 8 C 2.440704 3.411970 1.388258 2.146026 2.914962 9 H 3.414720 4.276477 2.144771 2.441967 4.009086 10 H 2.815721 3.899783 2.207676 3.143021 2.776365 11 H 2.992384 3.561319 3.513675 4.302542 2.414542 12 C 2.696844 3.549271 3.013736 3.961009 2.010052 13 H 3.013863 3.900601 3.518868 4.574208 1.896407 14 C 3.034780 3.992534 2.676249 3.507703 2.854496 15 H 3.544590 4.344976 2.987127 3.526924 3.656313 16 H 3.580670 4.640589 3.060144 3.931596 3.314767 6 7 8 9 10 6 H 0.000000 7 H 1.864077 0.000000 8 C 4.007751 2.768435 0.000000 9 H 5.097923 3.834385 1.099546 0.000000 10 H 3.841764 2.212150 1.107465 1.853827 0.000000 11 H 2.684894 2.718598 3.613514 4.453962 3.616902 12 C 2.627661 1.924087 2.808949 3.692547 2.606004 13 H 2.354611 1.356943 3.245033 4.204274 2.692050 14 C 3.747741 2.616767 1.971410 2.567036 1.944462 15 H 4.503070 3.627324 2.409759 2.653711 2.761676 16 H 4.272512 2.727372 1.927410 2.353775 1.438077 11 12 13 14 15 11 H 0.000000 12 C 1.096375 0.000000 13 H 1.880081 1.096773 0.000000 14 C 2.177138 1.391481 2.151519 0.000000 15 H 2.536847 2.173340 3.125958 1.096125 0.000000 16 H 3.119343 2.139644 2.437159 1.106513 1.898648 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 -1.458879 -0.005648 -0.205882 2 1 0 -2.377768 -0.090453 -0.811034 3 6 0 -0.791698 1.209390 -0.211508 4 1 0 -1.202811 2.023198 -0.832181 5 6 0 -0.969692 -1.147784 0.410155 6 1 0 -1.512455 -2.093622 0.283078 7 1 0 -0.249130 -1.138272 1.265982 8 6 0 0.425370 1.411627 0.424973 9 1 0 0.928399 2.381932 0.304682 10 1 0 0.774913 0.822365 1.295069 11 1 0 0.718198 -1.810563 -1.184136 12 6 0 0.923724 -1.268138 -0.253774 13 1 0 0.787473 -1.801844 0.694648 14 6 0 1.575344 -0.038662 -0.253762 15 1 0 1.920403 0.423333 -1.185956 16 1 0 1.987760 0.319208 0.708638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4308867 4.1162707 2.4520190 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 126.8396065319 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= 0.695D+00 DiagD=T ESCF= 12.489939 Diff= 0.815D+01 RMSDP= 0.243D+00. It= 2 PL= 0.500D-01 DiagD=T ESCF= 5.730171 Diff=-0.676D+01 RMSDP= 0.850D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 5.104265 Diff=-0.626D+00 RMSDP= 0.487D-02. It= 4 PL= 0.236D-02 DiagD=F ESCF= 4.962031 Diff=-0.142D+00 RMSDP= 0.894D-03. It= 5 PL= 0.106D-02 DiagD=F ESCF= 4.993347 Diff= 0.313D-01 RMSDP= 0.465D-03. It= 6 PL= 0.497D-03 DiagD=F ESCF= 4.991995 Diff=-0.135D-02 RMSDP= 0.498D-03. It= 7 PL= 0.997D-04 DiagD=F ESCF= 4.990968 Diff=-0.103D-02 RMSDP= 0.798D-04. It= 8 PL= 0.625D-04 DiagD=F ESCF= 4.991394 Diff= 0.426D-03 RMSDP= 0.609D-04. 3-point extrapolation. It= 9 PL= 0.445D-04 DiagD=F ESCF= 4.991375 Diff=-0.186D-04 RMSDP= 0.143D-03. It= 10 PL= 0.167D-03 DiagD=F ESCF= 4.991365 Diff=-0.103D-04 RMSDP= 0.714D-04. It= 11 PL= 0.520D-04 DiagD=F ESCF= 4.991385 Diff= 0.202D-04 RMSDP= 0.545D-04. It= 12 PL= 0.383D-04 DiagD=F ESCF= 4.991370 Diff=-0.148D-04 RMSDP= 0.152D-03. It= 13 PL= 0.121D-04 DiagD=F ESCF= 4.991302 Diff=-0.681D-04 RMSDP= 0.675D-05. It= 14 PL= 0.596D-05 DiagD=F ESCF= 4.991350 Diff= 0.473D-04 RMSDP= 0.497D-05. It= 15 PL= 0.423D-05 DiagD=F ESCF= 4.991349 Diff=-0.125D-06 RMSDP= 0.106D-04. It= 16 PL= 0.135D-05 DiagD=F ESCF= 4.991349 Diff=-0.358D-06 RMSDP= 0.131D-05. It= 17 PL= 0.847D-06 DiagD=F ESCF= 4.991349 Diff= 0.199D-06 RMSDP= 0.989D-06. 3-point extrapolation. It= 18 PL= 0.629D-06 DiagD=F ESCF= 4.991349 Diff=-0.488D-08 RMSDP= 0.270D-05. It= 19 PL= 0.267D-05 DiagD=F ESCF= 4.991349 Diff=-0.192D-08 RMSDP= 0.112D-05. It= 20 PL= 0.749D-06 DiagD=F ESCF= 4.991349 Diff= 0.393D-08 RMSDP= 0.860D-06. It= 21 PL= 0.562D-06 DiagD=F ESCF= 4.991349 Diff=-0.368D-08 RMSDP= 0.260D-05. It= 22 PL= 0.136D-06 DiagD=F ESCF= 4.991349 Diff=-0.195D-07 RMSDP= 0.627D-07. Energy= 0.183432298899 NIter= 23. Dipole moment= 0.184953 -0.092967 0.092798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001374642 -0.003609064 0.001589474 2 1 -0.000290549 0.001284561 0.000230339 3 6 0.001099039 -0.005477962 0.000542367 4 1 0.000232052 0.000807275 -0.000077299 5 6 0.011187666 -0.009899964 0.005768476 6 1 -0.000521170 0.003790031 -0.000904596 7 1 0.004418352 -0.045928921 0.022324531 8 6 -0.000030035 -0.002708278 0.012348455 9 1 -0.000359397 0.003113067 -0.000628456 10 1 0.008728895 -0.044145061 0.013053053 11 1 0.000062012 0.002312003 -0.002697019 12 6 0.005618077 0.016208980 0.009744175 13 1 -0.018276392 0.037273944 -0.034815830 14 6 0.001979647 0.007319561 0.004354561 15 1 -0.001415967 0.001608357 -0.002154519 16 1 -0.011057587 0.038051471 -0.028677712 ------------------------------------------------------------------- Cartesian Forces: Max 0.045928921 RMS 0.015228668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027524518 RMS 0.005522751 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.15051 -0.00086 0.00203 0.00742 0.00921 Eigenvalues --- 0.00977 0.01548 0.01795 0.02627 0.02785 Eigenvalues --- 0.03217 0.03428 0.03946 0.04398 0.04629 Eigenvalues --- 0.05611 0.05829 0.06544 0.07668 0.07963 Eigenvalues --- 0.09154 0.10448 0.11667 0.11972 0.12268 Eigenvalues --- 0.17103 0.20848 0.23370 0.24876 0.26432 Eigenvalues --- 0.28720 0.29921 0.32901 0.37602 0.37645 Eigenvalues --- 0.40268 0.41228 0.41906 0.42132 0.74634 Eigenvalues --- 0.79243 0.880141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00016 0.15480 -0.12202 0.00002 -0.12268 R6 R7 R8 R9 R10 1 -0.00516 -0.02390 0.43548 0.04217 0.06528 R11 R12 R13 R14 R15 1 0.01522 -0.00443 -0.04367 0.47146 0.06238 R16 R17 R18 R19 R20 1 0.07365 -0.06494 -0.00496 -0.01231 -0.16212 R21 R22 A1 A2 A3 1 -0.00660 -0.03524 -0.05052 0.01125 0.04433 A4 A5 A6 A7 A8 1 -0.05395 0.04822 0.01030 0.04626 -0.09636 A9 A10 A11 A12 A13 1 -0.04423 -0.05664 0.09565 0.02003 -0.03187 A14 A15 A16 A17 A18 1 0.04645 -0.03403 -0.04138 -0.07225 0.04528 A19 A20 A21 A22 A23 1 0.01475 -0.01304 -0.05210 0.02333 -0.06807 A24 A25 A26 A27 A28 1 0.00490 -0.13927 0.00656 0.16732 -0.01245 A29 A30 A31 A32 A33 1 -0.04290 0.00704 -0.08208 0.01806 0.12554 A34 D1 D2 D3 D4 1 -0.08423 -0.00386 -0.05573 0.05050 -0.00137 D5 D6 D7 D8 D9 1 0.03284 -0.15239 0.05376 -0.06152 -0.01811 D10 D11 D12 D13 D14 1 -0.20334 0.00281 -0.11247 0.01362 0.21430 D15 D16 D17 D18 D19 1 -0.00255 0.08868 -0.03486 0.16583 -0.05102 D20 D21 D22 D23 D24 1 0.04020 -0.01416 -0.02823 0.02496 0.01089 D25 D26 D27 D28 D29 1 0.03138 0.01773 -0.00712 -0.02076 -0.00162 D30 D31 D32 D33 D34 1 -0.05998 0.05571 -0.15468 0.06123 0.00287 D35 D36 D37 D38 D39 1 0.11857 -0.09182 -0.04892 -0.10728 0.00842 D40 D41 D42 D43 D44 1 -0.20198 0.12471 0.06635 0.18204 -0.02835 RFO step: Lambda0=1.889802823D-04 Lambda=-4.89571531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.01743427 RMS(Int)= 0.00035238 Iteration 2 RMS(Cart)= 0.00021706 RMS(Int)= 0.00020673 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08535 0.00025 0.00000 -0.00001 -0.00001 2.08534 R2 2.61949 -0.00142 0.00000 0.00379 0.00377 2.62326 R3 2.62072 -0.00110 0.00000 -0.00456 -0.00457 2.61615 R4 2.08430 0.00016 0.00000 0.00018 0.00018 2.08448 R5 2.62343 -0.00014 0.00000 -0.00174 -0.00175 2.62168 R6 2.07470 0.00026 0.00000 0.00041 0.00041 2.07511 R7 2.11425 -0.00527 0.00000 -0.03009 -0.03011 2.08413 R8 3.79845 0.00411 0.00000 0.03386 0.03343 3.83187 R9 3.58369 0.01690 0.00000 0.11449 0.11460 3.69829 R10 3.63600 0.01638 0.00000 0.05090 0.05042 3.68642 R11 2.56425 0.02752 0.00000 0.14360 0.14459 2.70884 R12 2.07784 0.00014 0.00000 0.00017 0.00017 2.07801 R13 2.09281 0.00022 0.00000 -0.00331 -0.00337 2.08944 R14 3.72543 0.00252 0.00000 0.03378 0.03384 3.75927 R15 3.64228 0.01366 0.00000 0.07796 0.07794 3.72022 R16 3.67450 0.01484 0.00000 0.07889 0.07887 3.75337 R17 2.71757 0.02568 0.00000 0.14072 0.14078 2.85835 R18 2.07185 -0.00011 0.00000 -0.00142 -0.00142 2.07043 R19 2.07260 0.00619 0.00000 0.03518 0.03537 2.10797 R20 2.62952 0.00116 0.00000 -0.00246 -0.00244 2.62707 R21 2.07138 -0.00022 0.00000 -0.00009 -0.00009 2.07128 R22 2.09101 0.00075 0.00000 -0.00345 -0.00350 2.08751 A1 2.05547 0.00046 0.00000 0.00212 0.00216 2.05763 A2 2.06465 -0.00005 0.00000 0.00536 0.00537 2.07003 A3 2.15785 -0.00056 0.00000 -0.00825 -0.00835 2.14950 A4 2.05966 0.00037 0.00000 -0.00074 -0.00072 2.05895 A5 2.15052 -0.00041 0.00000 -0.00050 -0.00059 2.14992 A6 2.06836 -0.00012 0.00000 0.00061 0.00065 2.06901 A7 2.07568 -0.00025 0.00000 0.00329 0.00327 2.07895 A8 2.16515 -0.00075 0.00000 -0.01730 -0.01714 2.14801 A9 1.80787 0.00070 0.00000 0.00986 0.01002 1.81789 A10 2.31518 0.00111 0.00000 0.01057 0.01037 2.32555 A11 1.99793 -0.00028 0.00000 0.01248 0.01244 2.01036 A12 1.95613 -0.00325 0.00000 -0.02231 -0.02235 1.93379 A13 1.75006 -0.00214 0.00000 -0.01896 -0.01876 1.73130 A14 2.07085 0.00007 0.00000 0.00070 0.00062 2.07147 A15 2.16446 -0.00159 0.00000 -0.00584 -0.00592 2.15854 A16 1.81974 0.00096 0.00000 0.00541 0.00553 1.82526 A17 2.34000 0.00021 0.00000 0.00080 0.00079 2.34079 A18 1.99446 -0.00005 0.00000 0.00004 0.00006 1.99452 A19 1.92267 -0.00279 0.00000 -0.01649 -0.01651 1.90617 A20 1.71673 -0.00171 0.00000 -0.01414 -0.01420 1.70253 A21 1.70453 0.00159 0.00000 -0.00026 -0.00023 1.70430 A22 1.96949 -0.00148 0.00000 -0.00788 -0.00771 1.96178 A23 2.20109 -0.00028 0.00000 -0.00462 -0.00494 2.19615 A24 1.79857 -0.00126 0.00000 -0.01406 -0.01354 1.78503 A25 2.05982 0.00175 0.00000 0.00381 0.00371 2.06353 A26 2.12344 0.00006 0.00000 0.00392 0.00376 2.12719 A27 2.08074 -0.00303 0.00000 -0.01399 -0.01417 2.06657 A28 1.95719 -0.00080 0.00000 -0.00426 -0.00441 1.95278 A29 1.73794 0.00080 0.00000 -0.00105 -0.00094 1.73700 A30 1.77061 -0.00091 0.00000 -0.00370 -0.00363 1.76698 A31 2.24000 0.00022 0.00000 -0.00575 -0.00583 2.23416 A32 2.11744 -0.00023 0.00000 -0.00003 -0.00009 2.11735 A33 2.04915 -0.00143 0.00000 0.00226 0.00227 2.05141 A34 2.07834 0.00008 0.00000 -0.00787 -0.00801 2.07033 D1 -0.01715 0.00032 0.00000 0.00075 0.00067 -0.01647 D2 -3.05359 0.00216 0.00000 0.00791 0.00781 -3.04578 D3 3.01286 -0.00126 0.00000 -0.00712 -0.00723 3.00563 D4 -0.02358 0.00057 0.00000 0.00004 -0.00010 -0.02368 D5 -0.00729 0.00071 0.00000 0.00554 0.00558 -0.00171 D6 -2.81512 0.00542 0.00000 0.00856 0.00824 -2.80688 D7 2.17653 -0.00319 0.00000 -0.01357 -0.01349 2.16304 D8 2.46795 -0.00283 0.00000 -0.01227 -0.01225 2.45570 D9 -3.03675 0.00228 0.00000 0.01365 0.01374 -3.02301 D10 0.43861 0.00699 0.00000 0.01667 0.01640 0.45500 D11 -0.85293 -0.00163 0.00000 -0.00547 -0.00533 -0.85826 D12 -0.56151 -0.00127 0.00000 -0.00416 -0.00409 -0.56560 D13 3.05616 -0.00198 0.00000 -0.01286 -0.01284 3.04332 D14 -0.45110 -0.00717 0.00000 -0.02961 -0.02959 -0.48069 D15 0.91000 0.00086 0.00000 0.00397 0.00395 0.91395 D16 0.62267 0.00157 0.00000 0.01820 0.01805 0.64072 D17 0.02021 -0.00017 0.00000 -0.00559 -0.00559 0.01462 D18 2.79613 -0.00536 0.00000 -0.02234 -0.02234 2.77379 D19 -2.12595 0.00267 0.00000 0.01123 0.01120 -2.11475 D20 -2.41328 0.00339 0.00000 0.02546 0.02530 -2.38798 D21 -1.50126 0.00117 0.00000 0.00468 0.00476 -1.49650 D22 0.75291 0.00151 0.00000 0.00515 0.00517 0.75808 D23 0.75755 -0.00073 0.00000 0.00154 0.00165 0.75920 D24 3.01172 -0.00039 0.00000 0.00201 0.00205 3.01377 D25 -0.78960 -0.00019 0.00000 -0.00307 -0.00306 -0.79266 D26 1.47279 -0.00038 0.00000 -0.00618 -0.00622 1.46656 D27 -3.02958 0.00080 0.00000 0.00259 0.00259 -3.02699 D28 -0.76720 0.00060 0.00000 -0.00052 -0.00057 -0.76777 D29 0.01425 -0.00061 0.00000 0.00081 0.00079 0.01505 D30 0.58220 -0.00218 0.00000 -0.01039 -0.01032 0.57189 D31 -2.03206 -0.00084 0.00000 0.00612 0.00610 -2.02597 D32 1.40594 0.00514 0.00000 0.02876 0.02872 1.43466 D33 -0.56470 0.00277 0.00000 0.02138 0.02094 -0.54376 D34 0.00325 0.00120 0.00000 0.01018 0.00982 0.01308 D35 -2.61101 0.00254 0.00000 0.02669 0.02624 -2.58477 D36 0.82700 0.00851 0.00000 0.04933 0.04886 0.87585 D37 2.02930 0.00035 0.00000 -0.00354 -0.00350 2.02581 D38 2.59725 -0.00122 0.00000 -0.01474 -0.01461 2.58265 D39 -0.01701 0.00012 0.00000 0.00177 0.00181 -0.01520 D40 -2.86219 0.00610 0.00000 0.02441 0.02443 -2.83776 D41 -1.32572 -0.00614 0.00000 -0.03745 -0.03697 -1.36269 D42 -0.75777 -0.00771 0.00000 -0.04865 -0.04808 -0.80585 D43 2.91115 -0.00637 0.00000 -0.03214 -0.03167 2.87949 D44 0.06597 -0.00040 0.00000 -0.00950 -0.00905 0.05693 Item Value Threshold Converged? Maximum Force 0.027525 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.082270 0.001800 NO RMS Displacement 0.017445 0.001200 NO Predicted change in Energy=-1.558814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136358 -0.235432 0.170464 2 1 0 0.071504 -0.227528 1.272043 3 6 0 1.398969 -0.211428 -0.405945 4 1 0 2.273345 -0.169631 0.265219 5 6 0 -1.033010 -0.130266 -0.563087 6 1 0 -1.990567 -0.043749 -0.032588 7 1 0 -1.108394 -0.430173 -1.621722 8 6 0 1.607425 -0.107202 -1.773563 9 1 0 2.637311 -0.000530 -2.143903 10 1 0 0.885868 -0.462010 -2.532509 11 1 0 -1.048667 2.249546 -1.052767 12 6 0 -0.724973 1.477564 -1.759634 13 1 0 -1.501664 0.816089 -2.210761 14 6 0 0.546354 1.483608 -2.322052 15 1 0 1.269275 2.273406 -2.087559 16 1 0 0.707646 0.870127 -3.226432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103514 0.000000 3 C 1.388168 2.139641 0.000000 4 H 2.140099 2.421807 1.103060 0.000000 5 C 1.384405 2.144088 2.438402 3.408757 0.000000 6 H 2.145177 2.447034 3.414157 4.276153 1.098102 7 H 2.190721 3.131628 2.795144 3.881312 1.102876 8 C 2.441255 3.413099 1.387335 2.145688 2.904770 9 H 3.415588 4.278268 2.144404 2.442322 3.998383 10 H 2.814101 3.897791 2.201894 3.136536 2.769615 11 H 3.012589 3.577069 3.530679 4.315700 2.429720 12 C 2.720574 3.568302 3.032540 3.975323 2.027741 13 H 3.075556 3.961554 3.567467 4.620910 1.957052 14 C 3.055459 4.008863 2.696584 3.522736 2.862331 15 H 3.560399 4.356174 3.003173 3.537252 3.660898 16 H 3.617670 4.673949 3.098845 3.965367 3.335278 6 7 8 9 10 6 H 0.000000 7 H 1.858198 0.000000 8 C 3.997571 2.739168 0.000000 9 H 5.086922 3.806254 1.099634 0.000000 10 H 3.833852 2.192629 1.105682 1.852439 0.000000 11 H 2.680885 2.740104 3.623347 4.454195 3.644804 12 C 2.626559 1.950767 2.819887 3.692882 2.637061 13 H 2.392234 1.433456 3.272621 4.219295 2.727153 14 C 3.743051 2.625111 1.989319 2.570311 1.986199 15 H 4.496520 3.630379 2.424919 2.654332 2.797763 16 H 4.279739 2.750250 1.968656 2.377713 1.512575 11 12 13 14 15 11 H 0.000000 12 C 1.095626 0.000000 13 H 1.897619 1.115488 0.000000 14 C 2.177576 1.390188 2.156930 0.000000 15 H 2.538547 2.172079 3.133218 1.096076 0.000000 16 H 3.116449 2.138428 2.432192 1.104661 1.892524 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 -1.434940 -0.312868 -0.208763 2 1 0 -2.309039 -0.591929 -0.821804 3 6 0 -1.035877 1.016693 -0.213975 4 1 0 -1.602267 1.724359 -0.842587 5 6 0 -0.713085 -1.317663 0.412437 6 1 0 -1.028227 -2.361354 0.281205 7 1 0 -0.038588 -1.134814 1.265640 8 6 0 0.109366 1.468210 0.425750 9 1 0 0.406703 2.518965 0.296526 10 1 0 0.550508 0.976677 1.312497 11 1 0 1.096393 -1.626622 -1.179378 12 6 0 1.183707 -1.049287 -0.252309 13 1 0 1.199060 -1.604047 0.715327 14 6 0 1.560339 0.288910 -0.253455 15 1 0 1.798232 0.812968 -1.186275 16 1 0 1.910170 0.721823 0.700736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420082 4.0507870 2.4349926 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 126.4728041394 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= 0.696D+00 DiagD=T ESCF= 11.440926 Diff= 0.710D+01 RMSDP= 0.243D+00. It= 2 PL= 0.501D-01 DiagD=T ESCF= 5.201624 Diff=-0.624D+01 RMSDP= 0.759D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.678700 Diff=-0.523D+00 RMSDP= 0.411D-02. It= 4 PL= 0.192D-02 DiagD=F ESCF= 4.573845 Diff=-0.105D+00 RMSDP= 0.726D-03. It= 5 PL= 0.832D-03 DiagD=F ESCF= 4.597370 Diff= 0.235D-01 RMSDP= 0.381D-03. It= 6 PL= 0.429D-03 DiagD=F ESCF= 4.596467 Diff=-0.903D-03 RMSDP= 0.400D-03. It= 7 PL= 0.719D-04 DiagD=F ESCF= 4.595799 Diff=-0.668D-03 RMSDP= 0.756D-04. It= 8 PL= 0.502D-04 DiagD=F ESCF= 4.596048 Diff= 0.249D-03 RMSDP= 0.575D-04. 3-point extrapolation. It= 9 PL= 0.365D-04 DiagD=F ESCF= 4.596032 Diff=-0.166D-04 RMSDP= 0.136D-03. It= 10 PL= 0.140D-03 DiagD=F ESCF= 4.596023 Diff=-0.898D-05 RMSDP= 0.674D-04. It= 11 PL= 0.435D-04 DiagD=F ESCF= 4.596040 Diff= 0.176D-04 RMSDP= 0.513D-04. It= 12 PL= 0.322D-04 DiagD=F ESCF= 4.596027 Diff=-0.131D-04 RMSDP= 0.142D-03. It= 13 PL= 0.940D-05 DiagD=F ESCF= 4.595968 Diff=-0.594D-04 RMSDP= 0.634D-05. It= 14 PL= 0.471D-05 DiagD=F ESCF= 4.596009 Diff= 0.411D-04 RMSDP= 0.471D-05. It= 15 PL= 0.380D-05 DiagD=F ESCF= 4.596009 Diff=-0.112D-06 RMSDP= 0.105D-04. It= 16 PL= 0.120D-05 DiagD=F ESCF= 4.596008 Diff=-0.347D-06 RMSDP= 0.112D-05. It= 17 PL= 0.701D-06 DiagD=F ESCF= 4.596009 Diff= 0.203D-06 RMSDP= 0.850D-06. 3-point extrapolation. It= 18 PL= 0.543D-06 DiagD=F ESCF= 4.596009 Diff=-0.360D-08 RMSDP= 0.227D-05. It= 19 PL= 0.227D-05 DiagD=F ESCF= 4.596009 Diff=-0.149D-08 RMSDP= 0.969D-06. It= 20 PL= 0.639D-06 DiagD=F ESCF= 4.596009 Diff= 0.302D-08 RMSDP= 0.740D-06. It= 21 PL= 0.468D-06 DiagD=F ESCF= 4.596009 Diff=-0.273D-08 RMSDP= 0.204D-05. It= 22 PL= 0.143D-06 DiagD=F ESCF= 4.596009 Diff=-0.123D-07 RMSDP= 0.926D-07. Energy= 0.168903510953 NIter= 23. Dipole moment= 0.206035 -0.051574 0.083210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075836 -0.001949527 0.002211042 2 1 -0.000140324 0.001151392 0.000016689 3 6 0.001501117 -0.004222212 0.000273073 4 1 0.000142573 0.000798711 -0.000078695 5 6 0.009522898 -0.006751287 0.010909972 6 1 -0.000477550 0.003218032 -0.001055188 7 1 0.002404186 -0.042422100 0.012377994 8 6 0.000120254 -0.003378174 0.011373313 9 1 -0.000420835 0.002883883 -0.000620538 10 1 0.007392617 -0.037778000 0.011346420 11 1 -0.000181627 0.001253999 -0.002178219 12 6 -0.001732382 0.006842180 0.002045521 13 1 -0.008305658 0.039649020 -0.024419688 14 6 0.000166495 0.006592853 0.004031981 15 1 -0.000862526 0.001017088 -0.001288946 16 1 -0.009205074 0.033094142 -0.024944730 ------------------------------------------------------------------- Cartesian Forces: Max 0.042422100 RMS 0.013054208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024441776 RMS 0.004754783 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.15016 -0.00082 0.00601 0.00876 0.00931 Eigenvalues --- 0.01531 0.01570 0.01655 0.02627 0.02639 Eigenvalues --- 0.03073 0.03423 0.03918 0.04414 0.04597 Eigenvalues --- 0.05604 0.05826 0.06818 0.07634 0.07931 Eigenvalues --- 0.09089 0.10435 0.11639 0.11939 0.12233 Eigenvalues --- 0.17162 0.20997 0.23634 0.25042 0.26466 Eigenvalues --- 0.28721 0.29878 0.32849 0.37597 0.37648 Eigenvalues --- 0.40265 0.41219 0.41903 0.42128 0.74594 Eigenvalues --- 0.79177 0.879871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00015 0.15389 -0.12181 -0.00001 -0.12280 R6 R7 R8 R9 R10 1 -0.00516 -0.02030 0.43536 0.03257 0.07057 R11 R12 R13 R14 R15 1 0.00625 -0.00441 -0.04575 0.46845 0.06053 R16 R17 R18 R19 R20 1 0.07326 -0.07156 -0.00477 -0.02080 -0.16148 R21 R22 A1 A2 A3 1 -0.00651 -0.03639 -0.05028 0.01092 0.04490 A4 A5 A6 A7 A8 1 -0.05347 0.04758 0.01084 0.04564 -0.09414 A9 A10 A11 A12 A13 1 -0.04580 -0.05461 0.09569 0.02212 -0.03338 A14 A15 A16 A17 A18 1 0.04637 -0.03264 -0.04272 -0.07133 0.04728 A19 A20 A21 A22 A23 1 0.01588 -0.01379 -0.05267 0.02292 -0.06883 A24 A25 A26 A27 A28 1 0.00421 -0.13811 0.00692 0.17202 -0.01051 A29 A30 A31 A32 A33 1 -0.04491 0.00519 -0.08099 0.01863 0.12838 A34 D1 D2 D3 D4 1 -0.08296 -0.00439 -0.05689 0.05076 -0.00174 D5 D6 D7 D8 D9 1 0.03265 -0.15427 0.05459 -0.06128 -0.01894 D10 D11 D12 D13 D14 1 -0.20586 0.00300 -0.11287 0.01446 0.21662 D15 D16 D17 D18 D19 1 -0.00195 0.08594 -0.03444 0.16773 -0.05085 D20 D21 D22 D23 D24 1 0.03704 -0.01437 -0.02819 0.02461 0.01078 D25 D26 D27 D28 D29 1 0.03038 0.01758 -0.00811 -0.02091 -0.00147 D30 D31 D32 D33 D34 1 -0.05714 0.05637 -0.15407 0.05893 0.00326 D35 D36 D37 D38 D39 1 0.11677 -0.09367 -0.04957 -0.10524 0.00827 D40 D41 D42 D43 D44 1 -0.20217 0.12312 0.06745 0.18096 -0.02948 RFO step: Lambda0=1.623061936D-04 Lambda=-3.91988769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.01652358 RMS(Int)= 0.00025685 Iteration 2 RMS(Cart)= 0.00017827 RMS(Int)= 0.00010829 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08534 0.00003 0.00000 0.00004 0.00004 2.08538 R2 2.62326 -0.00124 0.00000 0.00248 0.00243 2.62568 R3 2.61615 0.00041 0.00000 -0.00172 -0.00174 2.61441 R4 2.08448 0.00010 0.00000 -0.00002 -0.00002 2.08446 R5 2.62168 -0.00036 0.00000 -0.00346 -0.00351 2.61818 R6 2.07511 0.00016 0.00000 0.00014 0.00014 2.07525 R7 2.08413 0.00244 0.00000 0.01488 0.01502 2.09915 R8 3.83187 0.00322 0.00000 0.03700 0.03706 3.86894 R9 3.69829 0.01350 0.00000 0.07110 0.07081 3.76910 R10 3.68642 0.01473 0.00000 0.10476 0.10471 3.79113 R11 2.70884 0.02444 0.00000 0.14899 0.14928 2.85812 R12 2.07801 0.00009 0.00000 -0.00014 -0.00014 2.07787 R13 2.08944 0.00072 0.00000 -0.00102 -0.00103 2.08841 R14 3.75927 0.00217 0.00000 0.03239 0.03238 3.79165 R15 3.72022 0.01190 0.00000 0.08223 0.08215 3.80237 R16 3.75337 0.01252 0.00000 0.07756 0.07759 3.83096 R17 2.85835 0.02224 0.00000 0.14328 0.14339 3.00174 R18 2.07043 -0.00047 0.00000 0.00077 0.00077 2.07120 R19 2.10797 -0.00547 0.00000 -0.02995 -0.02998 2.07799 R20 2.62707 0.00013 0.00000 -0.00474 -0.00468 2.62239 R21 2.07128 -0.00011 0.00000 0.00047 0.00047 2.07176 R22 2.08751 0.00106 0.00000 -0.00035 -0.00033 2.08717 A1 2.05763 0.00039 0.00000 -0.00137 -0.00135 2.05628 A2 2.07003 0.00010 0.00000 -0.00116 -0.00114 2.06889 A3 2.14950 -0.00063 0.00000 0.00190 0.00185 2.15135 A4 2.05895 0.00024 0.00000 0.00018 0.00021 2.05916 A5 2.14992 -0.00029 0.00000 -0.00288 -0.00297 2.14696 A6 2.06901 -0.00010 0.00000 0.00182 0.00184 2.07085 A7 2.07895 0.00018 0.00000 0.00166 0.00141 2.08037 A8 2.14801 0.00007 0.00000 0.00379 0.00400 2.15201 A9 1.81789 0.00079 0.00000 -0.00119 -0.00118 1.81671 A10 2.32555 -0.00146 0.00000 -0.01024 -0.01033 2.31522 A11 2.01036 -0.00135 0.00000 -0.01019 -0.01020 2.00016 A12 1.93379 -0.00290 0.00000 -0.01670 -0.01672 1.91707 A13 1.73130 -0.00091 0.00000 -0.01108 -0.01124 1.72006 A14 2.07147 -0.00015 0.00000 0.00293 0.00284 2.07431 A15 2.15854 -0.00139 0.00000 -0.00874 -0.00876 2.14978 A16 1.82526 0.00071 0.00000 0.00286 0.00291 1.82818 A17 2.34079 0.00029 0.00000 -0.00169 -0.00175 2.33904 A18 1.99452 0.00024 0.00000 0.00147 0.00151 1.99603 A19 1.90617 -0.00232 0.00000 -0.01675 -0.01677 1.88940 A20 1.70253 -0.00161 0.00000 -0.01445 -0.01449 1.68804 A21 1.70430 0.00057 0.00000 0.00297 0.00305 1.70735 A22 1.96178 -0.00132 0.00000 -0.00392 -0.00399 1.95779 A23 2.19615 0.00021 0.00000 -0.00162 -0.00175 2.19440 A24 1.78503 -0.00098 0.00000 0.00085 0.00100 1.78603 A25 2.06353 0.00078 0.00000 -0.00669 -0.00688 2.05665 A26 2.12719 0.00012 0.00000 -0.00395 -0.00400 2.12320 A27 2.06657 -0.00207 0.00000 0.00564 0.00564 2.07221 A28 1.95278 -0.00021 0.00000 -0.00291 -0.00291 1.94987 A29 1.73700 0.00005 0.00000 -0.00151 -0.00148 1.73552 A30 1.76698 -0.00064 0.00000 -0.00341 -0.00323 1.76375 A31 2.23416 -0.00019 0.00000 -0.00512 -0.00528 2.22888 A32 2.11735 -0.00009 0.00000 -0.00106 -0.00114 2.11621 A33 2.05141 -0.00118 0.00000 0.00099 0.00091 2.05232 A34 2.07033 -0.00015 0.00000 -0.00683 -0.00694 2.06339 D1 -0.01647 0.00007 0.00000 0.00100 0.00105 -0.01543 D2 -3.04578 0.00162 0.00000 0.01011 0.01016 -3.03562 D3 3.00563 -0.00128 0.00000 -0.00532 -0.00527 3.00036 D4 -0.02368 0.00026 0.00000 0.00379 0.00385 -0.01984 D5 -0.00171 0.00082 0.00000 0.00921 0.00919 0.00748 D6 -2.80688 0.00498 0.00000 0.02799 0.02779 -2.77909 D7 2.16304 -0.00225 0.00000 -0.01291 -0.01301 2.15002 D8 2.45570 -0.00400 0.00000 -0.03521 -0.03480 2.42090 D9 -3.02301 0.00217 0.00000 0.01558 0.01557 -3.00745 D10 0.45500 0.00633 0.00000 0.03436 0.03416 0.48917 D11 -0.85826 -0.00091 0.00000 -0.00653 -0.00664 -0.86490 D12 -0.56560 -0.00266 0.00000 -0.02884 -0.02842 -0.59403 D13 3.04332 -0.00199 0.00000 -0.01510 -0.01510 3.02821 D14 -0.48069 -0.00600 0.00000 -0.02828 -0.02817 -0.50887 D15 0.91395 0.00057 0.00000 0.00266 0.00269 0.91664 D16 0.64072 0.00153 0.00000 0.01587 0.01578 0.65650 D17 0.01462 -0.00046 0.00000 -0.00584 -0.00583 0.00879 D18 2.77379 -0.00447 0.00000 -0.01902 -0.01890 2.75489 D19 -2.11475 0.00210 0.00000 0.01192 0.01197 -2.10278 D20 -2.38798 0.00307 0.00000 0.02513 0.02505 -2.36292 D21 -1.49650 0.00057 0.00000 0.00775 0.00791 -1.48859 D22 0.75808 0.00041 0.00000 0.00294 0.00306 0.76114 D23 0.75920 -0.00050 0.00000 -0.00163 -0.00156 0.75763 D24 3.01377 -0.00066 0.00000 -0.00644 -0.00641 3.00736 D25 -0.79266 -0.00076 0.00000 -0.00245 -0.00248 -0.79514 D26 1.46656 -0.00095 0.00000 -0.00632 -0.00641 1.46015 D27 -3.02699 0.00036 0.00000 0.00223 0.00222 -3.02478 D28 -0.76777 0.00017 0.00000 -0.00164 -0.00171 -0.76948 D29 0.01505 0.00021 0.00000 -0.00130 -0.00135 0.01369 D30 0.57189 -0.00104 0.00000 -0.01171 -0.01168 0.56020 D31 -2.02597 0.00040 0.00000 0.00421 0.00414 -2.02182 D32 1.43466 0.00543 0.00000 0.02971 0.02966 1.46432 D33 -0.54376 0.00085 0.00000 0.00348 0.00351 -0.54025 D34 0.01308 -0.00040 0.00000 -0.00693 -0.00682 0.00626 D35 -2.58477 0.00104 0.00000 0.00899 0.00901 -2.57576 D36 0.87585 0.00607 0.00000 0.03449 0.03452 0.91038 D37 2.02581 -0.00006 0.00000 -0.00357 -0.00357 2.02224 D38 2.58265 -0.00132 0.00000 -0.01398 -0.01390 2.56875 D39 -0.01520 0.00012 0.00000 0.00193 0.00192 -0.01328 D40 -2.83776 0.00516 0.00000 0.02744 0.02744 -2.81032 D41 -1.36269 -0.00539 0.00000 -0.02789 -0.02794 -1.39063 D42 -0.80585 -0.00664 0.00000 -0.03830 -0.03827 -0.84412 D43 2.87949 -0.00521 0.00000 -0.02239 -0.02244 2.85704 D44 0.05693 -0.00017 0.00000 0.00312 0.00307 0.06000 Item Value Threshold Converged? Maximum Force 0.024442 0.000450 NO RMS Force 0.004755 0.000300 NO Maximum Displacement 0.088009 0.001800 NO RMS Displacement 0.016540 0.001200 NO Predicted change in Energy=-1.325805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138297 -0.242036 0.172845 2 1 0 0.073024 -0.223360 1.274291 3 6 0 1.402943 -0.218367 -0.402209 4 1 0 2.276158 -0.167144 0.269797 5 6 0 -1.030674 -0.142162 -0.560342 6 1 0 -1.987688 -0.040249 -0.031448 7 1 0 -1.119014 -0.476745 -1.615888 8 6 0 1.609109 -0.115175 -1.768372 9 1 0 2.636006 0.006090 -2.142288 10 1 0 0.892843 -0.496684 -2.518533 11 1 0 -1.045169 2.257375 -1.056210 12 6 0 -0.725886 1.484867 -1.765138 13 1 0 -1.502571 0.854735 -2.222156 14 6 0 0.543492 1.490926 -2.325834 15 1 0 1.267252 2.278817 -2.086393 16 1 0 0.698657 0.901506 -3.246917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103537 0.000000 3 C 1.389452 2.139945 0.000000 4 H 2.141368 2.421977 1.103051 0.000000 5 C 1.383486 2.142574 2.439940 3.409530 0.000000 6 H 2.145290 2.446430 3.415490 4.276358 1.098176 7 H 2.198974 3.136606 2.810702 3.896005 1.110823 8 C 2.438791 3.410141 1.385480 2.145178 2.903191 9 H 3.414668 4.277211 2.144458 2.444923 3.996133 10 H 2.806725 3.890029 2.194650 3.130006 2.767692 11 H 3.026255 3.582686 3.542635 4.320625 2.450280 12 C 2.735834 3.576930 3.048031 3.985269 2.047352 13 H 3.103447 3.983708 3.592459 4.640351 1.994521 14 C 3.067692 4.015098 2.713055 3.533925 2.874358 15 H 3.568388 4.356750 3.015098 3.542915 3.670209 16 H 3.649173 4.700858 3.137275 3.999725 3.361177 6 7 8 9 10 6 H 0.000000 7 H 1.858917 0.000000 8 C 3.994930 2.756200 0.000000 9 H 5.082946 3.822356 1.099562 0.000000 10 H 3.832935 2.205162 1.105137 1.852825 0.000000 11 H 2.686551 2.791792 3.630614 4.449595 3.671392 12 C 2.631312 2.006177 2.830609 3.692065 2.667290 13 H 2.415685 1.512453 3.290774 4.225447 2.766258 14 C 3.743738 2.672017 2.006456 2.572362 2.027258 15 H 4.493941 3.675427 2.439098 2.653658 2.833784 16 H 4.294484 2.804239 2.012128 2.403185 1.588454 11 12 13 14 15 11 H 0.000000 12 C 1.096033 0.000000 13 H 1.880437 1.099623 0.000000 14 C 2.173299 1.387709 2.145195 0.000000 15 H 2.531606 2.169369 3.117429 1.096327 0.000000 16 H 3.111029 2.136657 2.428523 1.104485 1.888678 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 -1.413360 -0.409572 -0.213482 2 1 0 -2.256504 -0.749597 -0.839009 3 6 0 -1.108340 0.945981 -0.217640 4 1 0 -1.713899 1.610751 -0.856466 5 6 0 -0.630532 -1.361592 0.414906 6 1 0 -0.861836 -2.425410 0.270753 7 1 0 0.003790 -1.142082 1.299992 8 6 0 -0.001474 1.472597 0.428174 9 1 0 0.235445 2.537640 0.291831 10 1 0 0.444436 1.018374 1.331597 11 1 0 1.220226 -1.544202 -1.180469 12 6 0 1.264978 -0.966294 -0.250250 13 1 0 1.337577 -1.521450 0.696166 14 6 0 1.547434 0.392365 -0.249947 15 1 0 1.747974 0.931783 -1.183084 16 1 0 1.890548 0.843279 0.698124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4365686 3.9991972 2.4194814 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 126.1088300600 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= 10.153051 Diff= 0.582D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.666212 Diff=-0.549D+01 RMSDP= 0.607D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.290171 Diff=-0.376D+00 RMSDP= 0.276D-02. It= 4 PL= 0.177D-02 DiagD=F ESCF= 4.236433 Diff=-0.537D-01 RMSDP= 0.385D-03. It= 5 PL= 0.762D-03 DiagD=F ESCF= 4.250063 Diff= 0.136D-01 RMSDP= 0.219D-03. It= 6 PL= 0.352D-03 DiagD=F ESCF= 4.249785 Diff=-0.278D-03 RMSDP= 0.260D-03. It= 7 PL= 0.715D-04 DiagD=F ESCF= 4.249520 Diff=-0.266D-03 RMSDP= 0.701D-04. It= 8 PL= 0.434D-04 DiagD=F ESCF= 4.249594 Diff= 0.748D-04 RMSDP= 0.535D-04. 3-point extrapolation. It= 9 PL= 0.311D-04 DiagD=F ESCF= 4.249580 Diff=-0.142D-04 RMSDP= 0.131D-03. It= 10 PL= 0.124D-03 DiagD=F ESCF= 4.249573 Diff=-0.716D-05 RMSDP= 0.623D-04. It= 11 PL= 0.372D-04 DiagD=F ESCF= 4.249587 Diff= 0.142D-04 RMSDP= 0.475D-04. It= 12 PL= 0.283D-04 DiagD=F ESCF= 4.249576 Diff=-0.112D-04 RMSDP= 0.133D-03. It= 13 PL= 0.549D-05 DiagD=F ESCF= 4.249524 Diff=-0.518D-04 RMSDP= 0.507D-05. It= 14 PL= 0.281D-05 DiagD=F ESCF= 4.249560 Diff= 0.362D-04 RMSDP= 0.391D-05. 3-point extrapolation. It= 15 PL= 0.219D-05 DiagD=F ESCF= 4.249560 Diff=-0.768D-07 RMSDP= 0.945D-05. It= 16 PL= 0.884D-05 DiagD=F ESCF= 4.249560 Diff=-0.395D-07 RMSDP= 0.457D-05. It= 17 PL= 0.269D-05 DiagD=F ESCF= 4.249560 Diff= 0.779D-07 RMSDP= 0.348D-05. It= 18 PL= 0.212D-05 DiagD=F ESCF= 4.249560 Diff=-0.604D-07 RMSDP= 0.972D-05. It= 19 PL= 0.590D-06 DiagD=F ESCF= 4.249560 Diff=-0.277D-06 RMSDP= 0.387D-06. It= 20 PL= 0.388D-06 DiagD=F ESCF= 4.249560 Diff= 0.193D-06 RMSDP= 0.295D-06. 3-point extrapolation. It= 21 PL= 0.222D-06 DiagD=F ESCF= 4.249560 Diff=-0.417D-09 RMSDP= 0.567D-06. It= 22 PL= 0.722D-06 DiagD=F ESCF= 4.249560 Diff=-0.423D-09 RMSDP= 0.371D-06. It= 23 PL= 0.273D-06 DiagD=F ESCF= 4.249560 Diff= 0.760D-09 RMSDP= 0.280D-06. It= 24 PL= 0.180D-06 DiagD=F ESCF= 4.249560 Diff=-0.403D-09 RMSDP= 0.623D-06. It= 25 PL= 0.726D-07 DiagD=F ESCF= 4.249560 Diff=-0.120D-08 RMSDP= 0.681D-07. Energy= 0.156171512995 NIter= 26. Dipole moment= 0.206720 -0.037188 0.078681 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001250661 -0.001433762 0.001530025 2 1 -0.000090475 0.001206102 0.000084006 3 6 0.001370333 -0.002939854 0.000117927 4 1 0.000053444 0.000823754 0.000003953 5 6 0.007896180 -0.008415070 0.004566611 6 1 -0.000322608 0.002959876 -0.000887126 7 1 0.003360025 -0.033726358 0.015944677 8 6 0.000011391 -0.004230264 0.008980925 9 1 -0.000459421 0.002575380 -0.000625912 10 1 0.006514623 -0.031330213 0.009847791 11 1 0.000181379 0.000627377 -0.000924090 12 6 0.003207601 0.009863354 0.004776255 13 1 -0.012751666 0.029769551 -0.024212428 14 6 0.000062989 0.005578914 0.001996841 15 1 -0.000399714 0.000293504 -0.000643598 16 1 -0.007383420 0.028377710 -0.020555858 ------------------------------------------------------------------- Cartesian Forces: Max 0.033726358 RMS 0.011083925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020892742 RMS 0.004003254 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.14954 -0.00083 0.00628 0.00858 0.00931 Eigenvalues --- 0.01493 0.01549 0.02001 0.02614 0.02709 Eigenvalues --- 0.03179 0.03390 0.03932 0.04400 0.04559 Eigenvalues --- 0.05602 0.05813 0.06799 0.07591 0.07894 Eigenvalues --- 0.08999 0.10379 0.11601 0.11892 0.12204 Eigenvalues --- 0.17158 0.20878 0.23623 0.25142 0.26464 Eigenvalues --- 0.28766 0.29838 0.32825 0.37592 0.37644 Eigenvalues --- 0.40263 0.41210 0.41897 0.42123 0.74585 Eigenvalues --- 0.79131 0.879551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00017 0.15360 -0.12164 -0.00001 -0.12243 R6 R7 R8 R9 R10 1 -0.00506 -0.02633 0.43185 0.03502 0.06988 R11 R12 R13 R14 R15 1 0.00257 -0.00441 -0.04813 0.46715 0.06004 R16 R17 R18 R19 R20 1 0.07430 -0.07597 -0.00472 -0.01976 -0.16103 R21 R22 A1 A2 A3 1 -0.00653 -0.03794 -0.04967 0.01143 0.04408 A4 A5 A6 A7 A8 1 -0.05321 0.04736 0.01126 0.04497 -0.09305 A9 A10 A11 A12 A13 1 -0.04592 -0.05345 0.09774 0.02267 -0.03487 A14 A15 A16 A17 A18 1 0.04628 -0.03150 -0.04385 -0.07013 0.04889 A19 A20 A21 A22 A23 1 0.01667 -0.01494 -0.05412 0.02314 -0.06710 A24 A25 A26 A27 A28 1 0.00141 -0.13907 0.00779 0.17678 -0.01031 A29 A30 A31 A32 A33 1 -0.04635 0.00251 -0.08003 0.01963 0.13196 A34 D1 D2 D3 D4 1 -0.08195 -0.00445 -0.05744 0.05089 -0.00210 D5 D6 D7 D8 D9 1 0.03218 -0.15653 0.05379 -0.05819 -0.01942 D10 D11 D12 D13 D14 1 -0.20812 0.00220 -0.10978 0.01512 0.21804 D15 D16 D17 D18 D19 1 -0.00110 0.08384 -0.03398 0.16894 -0.05020 D20 D21 D22 D23 D24 1 0.03474 -0.01368 -0.02704 0.02484 0.01148 D25 D26 D27 D28 D29 1 0.02962 0.01757 -0.00878 -0.02083 -0.00140 D30 D31 D32 D33 D34 1 -0.05493 0.05734 -0.15329 0.05658 0.00305 D35 D36 D37 D38 D39 1 0.11532 -0.09531 -0.05058 -0.10411 0.00816 D40 D41 D42 D43 D44 1 -0.20246 0.12289 0.06936 0.18163 -0.02900 RFO step: Lambda0=9.566618740D-05 Lambda=-3.05953717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.01617610 RMS(Int)= 0.00023659 Iteration 2 RMS(Cart)= 0.00016850 RMS(Int)= 0.00009714 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08538 0.00011 0.00000 -0.00008 -0.00008 2.08530 R2 2.62568 -0.00065 0.00000 0.00265 0.00261 2.62829 R3 2.61441 -0.00064 0.00000 -0.00281 -0.00282 2.61158 R4 2.08446 0.00008 0.00000 0.00008 0.00008 2.08454 R5 2.61818 -0.00026 0.00000 -0.00188 -0.00191 2.61627 R6 2.07525 0.00013 0.00000 0.00037 0.00037 2.07562 R7 2.09915 -0.00264 0.00000 -0.01475 -0.01476 2.08439 R8 3.86894 0.00223 0.00000 0.03044 0.03033 3.89927 R9 3.76910 0.01188 0.00000 0.10263 0.10267 3.87177 R10 3.79113 0.01182 0.00000 0.06890 0.06865 3.85978 R11 2.85812 0.02089 0.00000 0.15111 0.15148 3.00960 R12 2.07787 0.00007 0.00000 0.00009 0.00009 2.07796 R13 2.08841 0.00035 0.00000 -0.00166 -0.00168 2.08673 R14 3.79165 0.00155 0.00000 0.03285 0.03291 3.82456 R15 3.80237 0.00979 0.00000 0.08138 0.08131 3.88369 R16 3.83096 0.01054 0.00000 0.07726 0.07723 3.90819 R17 3.00174 0.01885 0.00000 0.14302 0.14309 3.14484 R18 2.07120 -0.00021 0.00000 -0.00037 -0.00037 2.07084 R19 2.07799 0.00324 0.00000 0.01555 0.01563 2.09362 R20 2.62239 0.00079 0.00000 -0.00251 -0.00247 2.61992 R21 2.07176 -0.00019 0.00000 0.00027 0.00027 2.07203 R22 2.08717 0.00087 0.00000 -0.00146 -0.00146 2.08571 A1 2.05628 0.00016 0.00000 0.00102 0.00104 2.05732 A2 2.06889 -0.00003 0.00000 0.00296 0.00297 2.07186 A3 2.15135 -0.00023 0.00000 -0.00478 -0.00484 2.14651 A4 2.05916 0.00011 0.00000 -0.00040 -0.00039 2.05877 A5 2.14696 -0.00016 0.00000 -0.00132 -0.00139 2.14557 A6 2.07085 -0.00007 0.00000 0.00092 0.00095 2.07180 A7 2.08037 0.00002 0.00000 0.00233 0.00224 2.08261 A8 2.15201 -0.00074 0.00000 -0.00857 -0.00854 2.14347 A9 1.81671 -0.00006 0.00000 0.00412 0.00419 1.82090 A10 2.31522 0.00008 0.00000 0.00224 0.00206 2.31728 A11 2.00016 -0.00015 0.00000 0.00418 0.00423 2.00439 A12 1.91707 -0.00233 0.00000 -0.02112 -0.02113 1.89594 A13 1.72006 -0.00164 0.00000 -0.01714 -0.01711 1.70294 A14 2.07431 0.00017 0.00000 0.00123 0.00112 2.07542 A15 2.14978 -0.00120 0.00000 -0.00464 -0.00464 2.14515 A16 1.82818 0.00007 0.00000 0.00181 0.00189 1.83007 A17 2.33904 -0.00027 0.00000 -0.00202 -0.00212 2.33692 A18 1.99603 0.00005 0.00000 -0.00003 0.00003 1.99606 A19 1.88940 -0.00199 0.00000 -0.01713 -0.01715 1.87225 A20 1.68804 -0.00143 0.00000 -0.01565 -0.01572 1.67232 A21 1.70735 0.00041 0.00000 -0.00283 -0.00281 1.70453 A22 1.95779 -0.00080 0.00000 -0.00580 -0.00574 1.95205 A23 2.19440 -0.00061 0.00000 -0.00714 -0.00735 2.18704 A24 1.78603 -0.00069 0.00000 -0.00731 -0.00705 1.77898 A25 2.05665 0.00062 0.00000 -0.00009 -0.00019 2.05646 A26 2.12320 0.00004 0.00000 0.00090 0.00079 2.12399 A27 2.07221 -0.00171 0.00000 -0.00765 -0.00779 2.06442 A28 1.94987 -0.00038 0.00000 -0.00388 -0.00395 1.94591 A29 1.73552 -0.00004 0.00000 -0.00462 -0.00456 1.73095 A30 1.76375 -0.00046 0.00000 -0.00282 -0.00276 1.76099 A31 2.22888 -0.00040 0.00000 -0.00876 -0.00888 2.22000 A32 2.11621 -0.00011 0.00000 -0.00039 -0.00045 2.11575 A33 2.05232 -0.00078 0.00000 0.00294 0.00294 2.05526 A34 2.06339 -0.00029 0.00000 -0.00842 -0.00851 2.05488 D1 -0.01543 0.00021 0.00000 0.00112 0.00109 -0.01433 D2 -3.03562 0.00142 0.00000 0.00879 0.00876 -3.02686 D3 3.00036 -0.00079 0.00000 -0.00608 -0.00613 2.99423 D4 -0.01984 0.00042 0.00000 0.00159 0.00153 -0.01830 D5 0.00748 0.00079 0.00000 0.00732 0.00733 0.01481 D6 -2.77909 0.00377 0.00000 0.01339 0.01332 -2.76577 D7 2.15002 -0.00234 0.00000 -0.01564 -0.01562 2.13440 D8 2.42090 -0.00281 0.00000 -0.02348 -0.02351 2.39739 D9 -3.00745 0.00178 0.00000 0.01471 0.01476 -2.99269 D10 0.48917 0.00476 0.00000 0.02078 0.02075 0.50991 D11 -0.86490 -0.00134 0.00000 -0.00825 -0.00820 -0.87310 D12 -0.59403 -0.00181 0.00000 -0.01609 -0.01609 -0.61012 D13 3.02821 -0.00170 0.00000 -0.01511 -0.01511 3.01311 D14 -0.50887 -0.00461 0.00000 -0.02538 -0.02537 -0.53424 D15 0.91664 0.00074 0.00000 0.00505 0.00506 0.92170 D16 0.65650 0.00169 0.00000 0.02154 0.02141 0.67791 D17 0.00879 -0.00049 0.00000 -0.00731 -0.00730 0.00149 D18 2.75489 -0.00341 0.00000 -0.01758 -0.01756 2.73733 D19 -2.10278 0.00194 0.00000 0.01286 0.01287 -2.08991 D20 -2.36292 0.00289 0.00000 0.02934 0.02922 -2.33371 D21 -1.48859 0.00115 0.00000 0.00942 0.00947 -1.47912 D22 0.76114 0.00106 0.00000 0.00576 0.00577 0.76691 D23 0.75763 -0.00029 0.00000 0.00211 0.00221 0.75984 D24 3.00736 -0.00038 0.00000 -0.00154 -0.00148 3.00588 D25 -0.79514 -0.00038 0.00000 -0.00491 -0.00494 -0.80008 D26 1.46015 -0.00075 0.00000 -0.01048 -0.01052 1.44963 D27 -3.02478 0.00053 0.00000 0.00256 0.00251 -3.02226 D28 -0.76948 0.00017 0.00000 -0.00301 -0.00307 -0.77255 D29 0.01369 -0.00028 0.00000 0.00068 0.00068 0.01437 D30 0.56020 -0.00132 0.00000 -0.00938 -0.00931 0.55089 D31 -2.02182 0.00019 0.00000 0.01080 0.01079 -2.01103 D32 1.46432 0.00411 0.00000 0.03150 0.03150 1.49582 D33 -0.54025 0.00167 0.00000 0.01456 0.01435 -0.52590 D34 0.00626 0.00062 0.00000 0.00450 0.00436 0.01062 D35 -2.57576 0.00214 0.00000 0.02468 0.02446 -2.55130 D36 0.91038 0.00606 0.00000 0.04538 0.04517 0.95555 D37 2.02224 -0.00037 0.00000 -0.00764 -0.00761 2.01462 D38 2.56875 -0.00142 0.00000 -0.01770 -0.01761 2.55114 D39 -0.01328 0.00010 0.00000 0.00248 0.00249 -0.01078 D40 -2.81032 0.00401 0.00000 0.02318 0.02321 -2.78712 D41 -1.39063 -0.00475 0.00000 -0.03686 -0.03668 -1.42730 D42 -0.84412 -0.00579 0.00000 -0.04692 -0.04667 -0.89078 D43 2.85704 -0.00428 0.00000 -0.02674 -0.02657 2.83048 D44 0.06000 -0.00036 0.00000 -0.00604 -0.00585 0.05414 Item Value Threshold Converged? Maximum Force 0.020893 0.000450 NO RMS Force 0.004003 0.000300 NO Maximum Displacement 0.064674 0.001800 NO RMS Displacement 0.016172 0.001200 NO Predicted change in Energy=-1.088765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140084 -0.248524 0.179120 2 1 0 0.075160 -0.219147 1.280311 3 6 0 1.405078 -0.226145 -0.398551 4 1 0 2.278874 -0.166240 0.272050 5 6 0 -1.025237 -0.151386 -0.557420 6 1 0 -1.983907 -0.033533 -0.034462 7 1 0 -1.105857 -0.507354 -1.598298 8 6 0 1.607048 -0.125717 -1.764524 9 1 0 2.630961 0.009257 -2.142047 10 1 0 0.897315 -0.530625 -2.507284 11 1 0 -1.045263 2.260142 -1.053037 12 6 0 -0.728478 1.492771 -1.768336 13 1 0 -1.515270 0.884092 -2.256080 14 6 0 0.539557 1.498493 -2.328841 15 1 0 1.267007 2.280577 -2.081044 16 1 0 0.689707 0.935729 -3.266353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103494 0.000000 3 C 1.390833 2.141800 0.000000 4 H 2.142389 2.423994 1.103093 0.000000 5 C 1.381991 2.143063 2.436649 3.406669 0.000000 6 H 2.145501 2.450068 3.413924 4.275847 1.098373 7 H 2.185995 3.124780 2.797010 3.882134 1.103014 8 C 2.438200 3.409754 1.384470 2.144907 2.895977 9 H 3.414489 4.277478 2.144290 2.445941 3.988061 10 H 2.805307 3.888294 2.190270 3.125089 2.764416 11 H 3.035896 3.584233 3.551640 4.323548 2.462012 12 C 2.753015 3.587582 3.063175 3.994954 2.063404 13 H 3.154872 4.031459 3.634759 4.678693 2.048851 14 C 3.082453 4.023919 2.729381 3.544177 2.882466 15 H 3.574165 4.355206 3.022169 3.542293 3.672909 16 H 3.684539 4.731127 3.175846 4.032379 3.385436 6 7 8 9 10 6 H 0.000000 7 H 1.855010 0.000000 8 C 3.987050 2.744655 0.000000 9 H 5.073534 3.811346 1.099608 0.000000 10 H 3.829281 2.199885 1.104248 1.852133 0.000000 11 H 2.679458 2.821349 3.637758 4.446014 3.698218 12 C 2.629074 2.042505 2.841513 3.691382 2.698773 13 H 2.448927 1.592613 3.318164 4.239053 2.808041 14 C 3.738870 2.695274 2.023869 2.574235 2.068127 15 H 4.484646 3.692708 2.450727 2.650092 2.867266 16 H 4.304975 2.844108 2.055158 2.427114 1.664176 11 12 13 14 15 11 H 0.000000 12 C 1.095839 0.000000 13 H 1.887255 1.107893 0.000000 14 C 2.172427 1.386402 2.145949 0.000000 15 H 2.530575 2.168037 3.117993 1.096469 0.000000 16 H 3.108530 2.136727 2.425952 1.103711 1.883308 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 -1.395885 -0.483858 -0.217274 2 1 0 -2.210910 -0.869790 -0.853269 3 6 0 -1.162085 0.887179 -0.220549 4 1 0 -1.793557 1.517954 -0.868763 5 6 0 -0.565541 -1.387206 0.418644 6 1 0 -0.724879 -2.463337 0.267068 7 1 0 0.027399 -1.127817 1.311829 8 6 0 -0.088058 1.469110 0.431050 9 1 0 0.104209 2.541962 0.285585 10 1 0 0.356975 1.046918 1.349235 11 1 0 1.305927 -1.480450 -1.178357 12 6 0 1.325255 -0.900384 -0.248834 13 1 0 1.462566 -1.451895 0.702170 14 6 0 1.535075 0.470049 -0.249656 15 1 0 1.699249 1.019365 -1.184291 16 1 0 1.880457 0.937755 0.688502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400400 3.9466331 2.4058241 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 125.7804059654 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= 9.816195 Diff= 0.548D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.365766 Diff=-0.545D+01 RMSDP= 0.599D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.996699 Diff=-0.369D+00 RMSDP= 0.265D-02. It= 4 PL= 0.159D-02 DiagD=F ESCF= 3.945970 Diff=-0.507D-01 RMSDP= 0.346D-03. It= 5 PL= 0.672D-03 DiagD=F ESCF= 3.958984 Diff= 0.130D-01 RMSDP= 0.198D-03. It= 6 PL= 0.301D-03 DiagD=F ESCF= 3.958759 Diff=-0.225D-03 RMSDP= 0.235D-03. It= 7 PL= 0.650D-04 DiagD=F ESCF= 3.958542 Diff=-0.217D-03 RMSDP= 0.656D-04. It= 8 PL= 0.404D-04 DiagD=F ESCF= 3.958600 Diff= 0.577D-04 RMSDP= 0.500D-04. 3-point extrapolation. It= 9 PL= 0.265D-04 DiagD=F ESCF= 3.958587 Diff=-0.124D-04 RMSDP= 0.118D-03. It= 10 PL= 0.101D-03 DiagD=F ESCF= 3.958580 Diff=-0.681D-05 RMSDP= 0.588D-04. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.958594 Diff= 0.133D-04 RMSDP= 0.447D-04. It= 12 PL= 0.238D-04 DiagD=F ESCF= 3.958584 Diff=-0.994D-05 RMSDP= 0.121D-03. It= 13 PL= 0.573D-05 DiagD=F ESCF= 3.958541 Diff=-0.431D-04 RMSDP= 0.554D-05. 4-point extrapolation. It= 14 PL= 0.279D-05 DiagD=F ESCF= 3.958570 Diff= 0.294D-04 RMSDP= 0.428D-05. It= 15 PL= 0.358D-05 DiagD=F ESCF= 3.958571 Diff= 0.801D-06 RMSDP= 0.234D-04. It= 16 PL= 0.281D-05 DiagD=F ESCF= 3.958569 Diff=-0.241D-05 RMSDP= 0.279D-05. It= 17 PL= 0.169D-05 DiagD=F ESCF= 3.958570 Diff= 0.144D-05 RMSDP= 0.210D-05. 3-point extrapolation. It= 18 PL= 0.130D-05 DiagD=F ESCF= 3.958570 Diff=-0.220D-07 RMSDP= 0.432D-05. It= 19 PL= 0.486D-05 DiagD=F ESCF= 3.958570 Diff=-0.172D-07 RMSDP= 0.257D-05. It= 20 PL= 0.167D-05 DiagD=F ESCF= 3.958570 Diff= 0.322D-07 RMSDP= 0.195D-05. It= 21 PL= 0.125D-05 DiagD=F ESCF= 3.958570 Diff=-0.190D-07 RMSDP= 0.475D-05. It= 22 PL= 0.365D-06 DiagD=F ESCF= 3.958570 Diff=-0.686D-07 RMSDP= 0.367D-06. 4-point extrapolation. It= 23 PL= 0.239D-06 DiagD=F ESCF= 3.958570 Diff= 0.431D-07 RMSDP= 0.281D-06. It= 24 PL= 0.286D-06 DiagD=F ESCF= 3.958570 Diff= 0.130D-08 RMSDP= 0.157D-05. It= 25 PL= 0.315D-06 DiagD=F ESCF= 3.958570 Diff=-0.875D-08 RMSDP= 0.212D-06. It= 26 PL= 0.170D-06 DiagD=F ESCF= 3.958570 Diff= 0.682D-08 RMSDP= 0.158D-06. 3-point extrapolation. It= 27 PL= 0.104D-06 DiagD=F ESCF= 3.958570 Diff=-0.118D-09 RMSDP= 0.328D-06. It= 28 PL= 0.342D-06 DiagD=F ESCF= 3.958570 Diff=-0.107D-09 RMSDP= 0.194D-06. It= 29 PL= 0.123D-06 DiagD=F ESCF= 3.958570 Diff= 0.184D-09 RMSDP= 0.147D-06. It= 30 PL= 0.835D-07 DiagD=F ESCF= 3.958570 Diff=-0.110D-09 RMSDP= 0.304D-06. It= 31 PL= 0.337D-07 DiagD=F ESCF= 3.958570 Diff=-0.289D-09 RMSDP= 0.411D-07. Energy= 0.145477614440 NIter= 32. Dipole moment= 0.212353 -0.026329 0.072024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849383 -0.000418137 0.001747922 2 1 -0.000001058 0.001136659 -0.000008368 3 6 0.001627762 -0.001944468 -0.000149424 4 1 -0.000004843 0.000825281 0.000017091 5 6 0.006388138 -0.006358482 0.006314251 6 1 -0.000262374 0.002470417 -0.000860650 7 1 0.002220029 -0.029165134 0.010038126 8 6 0.000153837 -0.004551533 0.007603003 9 1 -0.000473425 0.002247103 -0.000601946 10 1 0.005341293 -0.025508192 0.008290847 11 1 0.000114702 -0.000173104 -0.000403108 12 6 -0.000286089 0.005004053 0.000426908 13 1 -0.007235132 0.028040068 -0.016980816 14 6 -0.000886694 0.004917883 0.001332212 15 1 -0.000010250 -0.000215226 0.000050030 16 1 -0.005836513 0.023692811 -0.016816077 ------------------------------------------------------------------- Cartesian Forces: Max 0.029165134 RMS 0.009113011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017631962 RMS 0.003301586 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.14911 -0.00088 0.00612 0.00873 0.00929 Eigenvalues --- 0.01542 0.01618 0.02106 0.02568 0.02633 Eigenvalues --- 0.03092 0.03380 0.03908 0.04404 0.04521 Eigenvalues --- 0.05599 0.05804 0.06824 0.07551 0.07856 Eigenvalues --- 0.08922 0.10331 0.11561 0.11851 0.12176 Eigenvalues --- 0.17159 0.20813 0.23581 0.25089 0.26410 Eigenvalues --- 0.28671 0.29799 0.32773 0.37587 0.37640 Eigenvalues --- 0.40260 0.41202 0.41893 0.42119 0.74549 Eigenvalues --- 0.79069 0.879251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00018 0.15299 -0.12156 -0.00003 -0.12236 R6 R7 R8 R9 R10 1 -0.00501 -0.02669 0.43118 0.03130 0.07390 R11 R12 R13 R14 R15 1 -0.00273 -0.00439 -0.05016 0.46499 0.05978 R16 R17 R18 R19 R20 1 0.07577 -0.07948 -0.00463 -0.02418 -0.16043 R21 R22 A1 A2 A3 1 -0.00648 -0.03922 -0.04917 0.01160 0.04383 A4 A5 A6 A7 A8 1 -0.05277 0.04676 0.01182 0.04435 -0.09192 A9 A10 A11 A12 A13 1 -0.04655 -0.05137 0.09883 0.02376 -0.03673 A14 A15 A16 A17 A18 1 0.04598 -0.03065 -0.04475 -0.06913 0.05043 A19 A20 A21 A22 A23 1 0.01734 -0.01587 -0.05488 0.02260 -0.06704 A24 A25 A26 A27 A28 1 -0.00050 -0.13870 0.00842 0.18130 -0.00908 A29 A30 A31 A32 A33 1 -0.04799 0.00054 -0.07923 0.02011 0.13489 A34 D1 D2 D3 D4 1 -0.08121 -0.00479 -0.05822 0.05101 -0.00242 D5 D6 D7 D8 D9 1 0.03193 -0.15835 0.05375 -0.05690 -0.01995 D10 D11 D12 D13 D14 1 -0.21023 0.00188 -0.10878 0.01568 0.21949 D15 D16 D17 D18 D19 1 -0.00021 0.08138 -0.03363 0.17018 -0.04952 D20 D21 D22 D23 D24 1 0.03207 -0.01361 -0.02658 0.02471 0.01175 D25 D26 D27 D28 D29 1 0.02853 0.01729 -0.00965 -0.02090 -0.00118 D30 D31 D32 D33 D34 1 -0.05257 0.05820 -0.15195 0.05485 0.00346 D35 D36 D37 D38 D39 1 0.11423 -0.09592 -0.05132 -0.10272 0.00806 D40 D41 D42 D43 D44 1 -0.20209 0.12083 0.06943 0.18021 -0.02994 RFO step: Lambda0=5.237637578D-05 Lambda=-2.38146064D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01618989 RMS(Int)= 0.00023468 Iteration 2 RMS(Cart)= 0.00017873 RMS(Int)= 0.00007947 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08530 0.00002 0.00000 -0.00005 -0.00005 2.08525 R2 2.62829 -0.00025 0.00000 0.00210 0.00204 2.63033 R3 2.61158 -0.00004 0.00000 -0.00099 -0.00102 2.61056 R4 2.08454 0.00005 0.00000 -0.00008 -0.00008 2.08446 R5 2.61627 -0.00035 0.00000 -0.00192 -0.00195 2.61432 R6 2.07562 0.00008 0.00000 0.00031 0.00031 2.07593 R7 2.08439 0.00112 0.00000 0.00709 0.00718 2.09158 R8 3.89927 0.00157 0.00000 0.02903 0.02914 3.92840 R9 3.87177 0.00910 0.00000 0.08105 0.08084 3.95261 R10 3.85978 0.00998 0.00000 0.08990 0.08987 3.94964 R11 3.00960 0.01763 0.00000 0.15235 0.15247 3.16207 R12 2.07796 0.00004 0.00000 -0.00003 -0.00003 2.07793 R13 2.08673 0.00048 0.00000 -0.00107 -0.00104 2.08569 R14 3.82456 0.00122 0.00000 0.02904 0.02910 3.85366 R15 3.88369 0.00805 0.00000 0.08426 0.08415 3.96783 R16 3.90819 0.00851 0.00000 0.07523 0.07518 3.98338 R17 3.14484 0.01563 0.00000 0.14406 0.14418 3.28901 R18 2.07084 -0.00042 0.00000 0.00067 0.00067 2.07150 R19 2.09362 -0.00206 0.00000 -0.01276 -0.01272 2.08089 R20 2.61992 0.00028 0.00000 -0.00267 -0.00261 2.61731 R21 2.07203 -0.00015 0.00000 0.00058 0.00058 2.07261 R22 2.08571 0.00086 0.00000 -0.00050 -0.00047 2.08525 A1 2.05732 0.00010 0.00000 -0.00051 -0.00050 2.05683 A2 2.07186 0.00003 0.00000 -0.00005 -0.00003 2.07184 A3 2.14651 -0.00022 0.00000 -0.00019 -0.00025 2.14627 A4 2.05877 0.00001 0.00000 0.00009 0.00011 2.05888 A5 2.14557 -0.00005 0.00000 -0.00258 -0.00265 2.14292 A6 2.07180 -0.00006 0.00000 0.00149 0.00151 2.07331 A7 2.08261 0.00019 0.00000 0.00082 0.00060 2.08321 A8 2.14347 -0.00039 0.00000 0.00152 0.00165 2.14512 A9 1.82090 -0.00014 0.00000 -0.00180 -0.00176 1.81914 A10 2.31728 -0.00106 0.00000 -0.00674 -0.00693 2.31036 A11 2.00439 -0.00047 0.00000 -0.00541 -0.00534 1.99904 A12 1.89594 -0.00194 0.00000 -0.01866 -0.01871 1.87723 A13 1.70294 -0.00106 0.00000 -0.01532 -0.01545 1.68749 A14 2.07542 0.00010 0.00000 0.00219 0.00205 2.07748 A15 2.14515 -0.00098 0.00000 -0.00442 -0.00437 2.14078 A16 1.83007 -0.00021 0.00000 -0.00052 -0.00048 1.82959 A17 2.33692 -0.00040 0.00000 -0.00489 -0.00502 2.33190 A18 1.99606 0.00019 0.00000 -0.00048 -0.00041 1.99565 A19 1.87225 -0.00157 0.00000 -0.01742 -0.01744 1.85481 A20 1.67232 -0.00124 0.00000 -0.01497 -0.01505 1.65727 A21 1.70453 -0.00023 0.00000 -0.00265 -0.00260 1.70193 A22 1.95205 -0.00062 0.00000 -0.00434 -0.00441 1.94764 A23 2.18704 -0.00044 0.00000 -0.00610 -0.00625 2.18079 A24 1.77898 -0.00053 0.00000 -0.00121 -0.00112 1.77786 A25 2.05646 0.00000 0.00000 -0.00657 -0.00671 2.04975 A26 2.12399 0.00008 0.00000 -0.00288 -0.00294 2.12104 A27 2.06442 -0.00098 0.00000 0.00336 0.00332 2.06774 A28 1.94591 -0.00004 0.00000 -0.00245 -0.00245 1.94346 A29 1.73095 -0.00051 0.00000 -0.00619 -0.00617 1.72478 A30 1.76099 -0.00027 0.00000 -0.00142 -0.00130 1.75969 A31 2.22000 -0.00068 0.00000 -0.00999 -0.01015 2.20985 A32 2.11575 -0.00002 0.00000 -0.00101 -0.00109 2.11467 A33 2.05526 -0.00061 0.00000 -0.00015 -0.00021 2.05504 A34 2.05488 -0.00034 0.00000 -0.00585 -0.00593 2.04895 D1 -0.01433 0.00008 0.00000 0.00101 0.00103 -0.01330 D2 -3.02686 0.00102 0.00000 0.00999 0.01001 -3.01685 D3 2.99423 -0.00069 0.00000 -0.00562 -0.00561 2.98862 D4 -0.01830 0.00025 0.00000 0.00336 0.00338 -0.01493 D5 0.01481 0.00079 0.00000 0.00906 0.00904 0.02385 D6 -2.76577 0.00308 0.00000 0.02027 0.02020 -2.74557 D7 2.13440 -0.00174 0.00000 -0.01641 -0.01648 2.11792 D8 2.39739 -0.00312 0.00000 -0.03590 -0.03569 2.36170 D9 -2.99269 0.00156 0.00000 0.01578 0.01576 -2.97693 D10 0.50991 0.00385 0.00000 0.02699 0.02692 0.53684 D11 -0.87310 -0.00097 0.00000 -0.00970 -0.00976 -0.88286 D12 -0.61012 -0.00235 0.00000 -0.02919 -0.02896 -0.63908 D13 3.01311 -0.00156 0.00000 -0.01669 -0.01669 2.99642 D14 -0.53424 -0.00354 0.00000 -0.02462 -0.02459 -0.55882 D15 0.92170 0.00059 0.00000 0.00503 0.00505 0.92675 D16 0.67791 0.00164 0.00000 0.02021 0.02011 0.69802 D17 0.00149 -0.00062 0.00000 -0.00754 -0.00753 -0.00604 D18 2.73733 -0.00259 0.00000 -0.01548 -0.01543 2.72191 D19 -2.08991 0.00153 0.00000 0.01417 0.01421 -2.07570 D20 -2.33371 0.00258 0.00000 0.02935 0.02927 -2.30444 D21 -1.47912 0.00087 0.00000 0.01281 0.01289 -1.46623 D22 0.76691 0.00051 0.00000 0.00561 0.00567 0.77258 D23 0.75984 -0.00013 0.00000 0.00163 0.00173 0.76157 D24 3.00588 -0.00049 0.00000 -0.00557 -0.00550 3.00038 D25 -0.80008 -0.00065 0.00000 -0.00527 -0.00530 -0.80538 D26 1.44963 -0.00101 0.00000 -0.01171 -0.01176 1.43787 D27 -3.02226 0.00026 0.00000 0.00237 0.00231 -3.01995 D28 -0.77255 -0.00010 0.00000 -0.00407 -0.00414 -0.77669 D29 0.01437 0.00013 0.00000 -0.00034 -0.00036 0.01401 D30 0.55089 -0.00070 0.00000 -0.00951 -0.00948 0.54141 D31 -2.01103 0.00088 0.00000 0.01108 0.01104 -2.00000 D32 1.49582 0.00390 0.00000 0.03379 0.03377 1.52959 D33 -0.52590 0.00074 0.00000 0.00610 0.00613 -0.51977 D34 0.01062 -0.00009 0.00000 -0.00306 -0.00298 0.00764 D35 -2.55130 0.00149 0.00000 0.01752 0.01753 -2.53377 D36 0.95555 0.00451 0.00000 0.04023 0.04026 0.99581 D37 2.01462 -0.00066 0.00000 -0.00983 -0.00982 2.00480 D38 2.55114 -0.00149 0.00000 -0.01900 -0.01893 2.53221 D39 -0.01078 0.00008 0.00000 0.00159 0.00158 -0.00920 D40 -2.78712 0.00311 0.00000 0.02430 0.02431 -2.76280 D41 -1.42730 -0.00409 0.00000 -0.03416 -0.03422 -1.46152 D42 -0.89078 -0.00492 0.00000 -0.04332 -0.04333 -0.93411 D43 2.83048 -0.00334 0.00000 -0.02274 -0.02281 2.80766 D44 0.05414 -0.00032 0.00000 -0.00003 -0.00008 0.05406 Item Value Threshold Converged? Maximum Force 0.017632 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.079048 0.001800 NO RMS Displacement 0.016191 0.001200 NO Predicted change in Energy=-8.845424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141845 -0.252528 0.181778 2 1 0 0.076179 -0.209292 1.282439 3 6 0 1.408300 -0.231402 -0.395340 4 1 0 2.281174 -0.159628 0.275225 5 6 0 -1.022363 -0.162892 -0.556454 6 1 0 -1.980739 -0.028460 -0.036623 7 1 0 -1.110263 -0.549184 -1.589939 8 6 0 1.607590 -0.135926 -1.761014 9 1 0 2.627994 0.014501 -2.142140 10 1 0 0.905857 -0.565342 -2.496760 11 1 0 -1.040872 2.261128 -1.049285 12 6 0 -0.729959 1.497898 -1.772093 13 1 0 -1.522640 0.921261 -2.273791 14 6 0 0.537155 1.503465 -2.331270 15 1 0 1.267918 2.279590 -2.073319 16 1 0 0.679600 0.969201 -3.286207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103465 0.000000 3 C 1.391912 2.142424 0.000000 4 H 2.143383 2.424655 1.103049 0.000000 5 C 1.381449 2.142539 2.436960 3.406619 0.000000 6 H 2.145523 2.450211 3.414008 4.275320 1.098536 7 H 2.189695 3.126296 2.805569 3.890044 1.106815 8 C 2.436483 3.407816 1.383437 2.144888 2.892809 9 H 3.413625 4.276633 2.144629 2.448318 3.983839 10 H 2.802879 3.885548 2.186305 3.120897 2.764920 11 H 3.038553 3.575991 3.555108 4.318608 2.473681 12 C 2.764352 3.590893 3.075399 4.000728 2.078822 13 H 3.190315 4.059697 3.667099 4.704764 2.091629 14 C 3.091147 4.025534 2.741620 3.549830 2.891161 15 H 3.572831 4.344639 3.023309 3.534421 3.675865 16 H 3.716009 4.756625 3.213963 4.064860 3.410258 6 7 8 9 10 6 H 0.000000 7 H 1.855174 0.000000 8 C 3.982610 2.754411 0.000000 9 H 5.067097 3.820633 1.099595 0.000000 10 H 3.830529 2.210730 1.103698 1.851413 0.000000 11 H 2.674145 2.862687 3.642359 4.438721 3.724765 12 C 2.627941 2.090061 2.851953 3.689614 2.730933 13 H 2.473205 1.673295 3.343490 4.250566 2.856099 14 C 3.735236 2.734397 2.039271 2.573790 2.107911 15 H 4.475377 3.727112 2.459192 2.642948 2.898970 16 H 4.316541 2.895933 2.099686 2.452872 1.740471 11 12 13 14 15 11 H 0.000000 12 C 1.096193 0.000000 13 H 1.877966 1.101160 0.000000 14 C 2.169725 1.385022 2.141266 0.000000 15 H 2.525766 2.166400 3.110057 1.096778 0.000000 16 H 3.103694 2.135162 2.424282 1.103464 1.879982 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 -1.382925 -0.525214 -0.221882 2 1 0 -2.174736 -0.937092 -0.870748 3 6 0 -1.192202 0.853568 -0.224109 4 1 0 -1.832841 1.463304 -0.883290 5 6 0 -0.531238 -1.400970 0.423162 6 1 0 -0.644853 -2.481343 0.259862 7 1 0 0.027826 -1.130895 1.339429 8 6 0 -0.141075 1.465382 0.435220 9 1 0 0.032148 2.540279 0.281269 10 1 0 0.291476 1.063873 1.367872 11 1 0 1.352535 -1.437712 -1.179695 12 6 0 1.360847 -0.860920 -0.247557 13 1 0 1.543484 -1.411614 0.688356 14 6 0 1.528196 0.513954 -0.248111 15 1 0 1.666539 1.068456 -1.184226 16 1 0 1.888802 0.987937 0.680833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4343117 3.9054268 2.3947749 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 125.4740891149 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= 9.525057 Diff= 0.519D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 4.116609 Diff=-0.541D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.754862 Diff=-0.362D+00 RMSDP= 0.255D-02. It= 4 PL= 0.155D-02 DiagD=F ESCF= 3.706945 Diff=-0.479D-01 RMSDP= 0.307D-03. It= 5 PL= 0.655D-03 DiagD=F ESCF= 3.719408 Diff= 0.125D-01 RMSDP= 0.175D-03. It= 6 PL= 0.285D-03 DiagD=F ESCF= 3.719232 Diff=-0.176D-03 RMSDP= 0.209D-03. It= 7 PL= 0.652D-04 DiagD=F ESCF= 3.719063 Diff=-0.170D-03 RMSDP= 0.593D-04. It= 8 PL= 0.386D-04 DiagD=F ESCF= 3.719107 Diff= 0.439D-04 RMSDP= 0.451D-04. 3-point extrapolation. It= 9 PL= 0.243D-04 DiagD=F ESCF= 3.719096 Diff=-0.101D-04 RMSDP= 0.101D-03. It= 10 PL= 0.854D-04 DiagD=F ESCF= 3.719090 Diff=-0.631D-05 RMSDP= 0.538D-04. It= 11 PL= 0.280D-04 DiagD=F ESCF= 3.719102 Diff= 0.121D-04 RMSDP= 0.409D-04. It= 12 PL= 0.199D-04 DiagD=F ESCF= 3.719094 Diff=-0.829D-05 RMSDP= 0.105D-03. It= 13 PL= 0.540D-05 DiagD=F ESCF= 3.719061 Diff=-0.329D-04 RMSDP= 0.615D-05. 4-point extrapolation. It= 14 PL= 0.276D-05 DiagD=F ESCF= 3.719083 Diff= 0.217D-04 RMSDP= 0.474D-05. It= 15 PL= 0.365D-05 DiagD=F ESCF= 3.719083 Diff= 0.686D-06 RMSDP= 0.260D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.719081 Diff=-0.268D-05 RMSDP= 0.319D-05. It= 17 PL= 0.173D-05 DiagD=F ESCF= 3.719083 Diff= 0.179D-05 RMSDP= 0.240D-05. 3-point extrapolation. It= 18 PL= 0.132D-05 DiagD=F ESCF= 3.719083 Diff=-0.289D-07 RMSDP= 0.511D-05. It= 19 PL= 0.497D-05 DiagD=F ESCF= 3.719083 Diff=-0.208D-07 RMSDP= 0.292D-05. It= 20 PL= 0.167D-05 DiagD=F ESCF= 3.719083 Diff= 0.393D-07 RMSDP= 0.222D-05. It= 21 PL= 0.125D-05 DiagD=F ESCF= 3.719083 Diff=-0.244D-07 RMSDP= 0.561D-05. It= 22 PL= 0.382D-06 DiagD=F ESCF= 3.719082 Diff=-0.945D-07 RMSDP= 0.355D-06. 4-point extrapolation. It= 23 PL= 0.242D-06 DiagD=F ESCF= 3.719083 Diff= 0.615D-07 RMSDP= 0.273D-06. It= 24 PL= 0.237D-06 DiagD=F ESCF= 3.719083 Diff= 0.211D-08 RMSDP= 0.168D-05. It= 25 PL= 0.319D-06 DiagD=F ESCF= 3.719082 Diff=-0.101D-07 RMSDP= 0.230D-06. It= 26 PL= 0.178D-06 DiagD=F ESCF= 3.719083 Diff= 0.744D-08 RMSDP= 0.172D-06. 3-point extrapolation. It= 27 PL= 0.121D-06 DiagD=F ESCF= 3.719083 Diff=-0.132D-09 RMSDP= 0.324D-06. It= 28 PL= 0.388D-06 DiagD=F ESCF= 3.719083 Diff=-0.158D-09 RMSDP= 0.218D-06. It= 29 PL= 0.144D-06 DiagD=F ESCF= 3.719083 Diff= 0.271D-09 RMSDP= 0.165D-06. It= 30 PL= 0.905D-07 DiagD=F ESCF= 3.719083 Diff=-0.136D-09 RMSDP= 0.326D-06. It= 31 PL= 0.651D-07 DiagD=F ESCF= 3.719083 Diff=-0.347D-09 RMSDP= 0.489D-07. Energy= 0.136676441672 NIter= 32. Dipole moment= 0.214728 -0.020789 0.067293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001330999 -0.000029401 0.001134320 2 1 0.000034763 0.001126000 0.000008317 3 6 0.001240912 -0.001025387 -0.000310995 4 1 -0.000049170 0.000805238 0.000049964 5 6 0.005001251 -0.006498613 0.002495899 6 1 -0.000158656 0.002071856 -0.000758675 7 1 0.002649348 -0.022264557 0.010914272 8 6 0.000102064 -0.004431839 0.005676826 9 1 -0.000413780 0.001869515 -0.000524478 10 1 0.004267117 -0.020213607 0.006942296 11 1 0.000343564 -0.000661448 0.000396004 12 6 0.001622307 0.005302865 0.001605742 13 1 -0.008260117 0.021384263 -0.015034972 14 6 -0.001126295 0.003960403 0.000110204 15 1 0.000259996 -0.000756314 0.000506274 16 1 -0.004182304 0.019361025 -0.013210997 ------------------------------------------------------------------- Cartesian Forces: Max 0.022264557 RMS 0.007372589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014499310 RMS 0.002673998 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.14852 -0.00091 0.00606 0.00869 0.00927 Eigenvalues --- 0.01539 0.01589 0.01983 0.02589 0.02633 Eigenvalues --- 0.03134 0.03342 0.03900 0.04397 0.04488 Eigenvalues --- 0.05596 0.05792 0.06781 0.07509 0.07816 Eigenvalues --- 0.08836 0.10263 0.11514 0.11809 0.12149 Eigenvalues --- 0.17144 0.20663 0.23490 0.24987 0.26340 Eigenvalues --- 0.28567 0.29761 0.32728 0.37581 0.37634 Eigenvalues --- 0.40259 0.41193 0.41888 0.42115 0.74527 Eigenvalues --- 0.79018 0.878921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00019 0.15257 -0.12146 -0.00004 -0.12213 R6 R7 R8 R9 R10 1 -0.00494 -0.03035 0.42889 0.03142 0.07545 R11 R12 R13 R14 R15 1 -0.00638 -0.00438 -0.05227 0.46354 0.05953 R16 R17 R18 R19 R20 1 0.07777 -0.08326 -0.00455 -0.02551 -0.15994 R21 R22 A1 A2 A3 1 -0.00649 -0.04072 -0.04855 0.01206 0.04309 A4 A5 A6 A7 A8 1 -0.05239 0.04630 0.01236 0.04365 -0.09090 A9 A10 A11 A12 A13 1 -0.04663 -0.05033 0.10012 0.02436 -0.03803 A14 A15 A16 A17 A18 1 0.04566 -0.03016 -0.04545 -0.06770 0.05187 A19 A20 A21 A22 A23 1 0.01793 -0.01694 -0.05594 0.02250 -0.06607 A24 A25 A26 A27 A28 1 -0.00288 -0.13927 0.00909 0.18590 -0.00875 A29 A30 A31 A32 A33 1 -0.04932 -0.00194 -0.07839 0.02085 0.13837 A34 D1 D2 D3 D4 1 -0.08049 -0.00488 -0.05876 0.05115 -0.00273 D5 D6 D7 D8 D9 1 0.03155 -0.16002 0.05312 -0.05453 -0.02037 D10 D11 D12 D13 D14 1 -0.21194 0.00120 -0.10645 0.01630 0.22085 D15 D16 D17 D18 D19 1 0.00082 0.07894 -0.03317 0.17138 -0.04865 D20 D21 D22 D23 D24 1 0.02947 -0.01320 -0.02570 0.02477 0.01227 D25 D26 D27 D28 D29 1 0.02763 0.01721 -0.01040 -0.02083 -0.00106 D30 D31 D32 D33 D34 1 -0.05058 0.05910 -0.15056 0.05278 0.00326 D35 D36 D37 D38 D39 1 0.11294 -0.09671 -0.05217 -0.10169 0.00800 D40 D41 D42 D43 D44 1 -0.20166 0.11976 0.07024 0.17993 -0.02973 RFO step: Lambda0=2.690017142D-05 Lambda=-1.82794948D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.01637608 RMS(Int)= 0.00025371 Iteration 2 RMS(Cart)= 0.00019857 RMS(Int)= 0.00008515 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08525 0.00005 0.00000 -0.00013 -0.00013 2.08512 R2 2.63033 -0.00010 0.00000 0.00111 0.00106 2.63139 R3 2.61056 -0.00065 0.00000 -0.00097 -0.00098 2.60958 R4 2.08446 0.00004 0.00000 0.00006 0.00006 2.08452 R5 2.61432 -0.00043 0.00000 -0.00101 -0.00105 2.61327 R6 2.07593 0.00003 0.00000 0.00036 0.00036 2.07629 R7 2.09158 -0.00146 0.00000 -0.00823 -0.00815 2.08342 R8 3.92840 0.00064 0.00000 0.02155 0.02157 3.94998 R9 3.95261 0.00730 0.00000 0.09647 0.09642 4.04903 R10 3.94964 0.00756 0.00000 0.07171 0.07145 4.02109 R11 3.16207 0.01450 0.00000 0.15383 0.15412 3.31619 R12 2.07793 0.00005 0.00000 0.00013 0.00013 2.07806 R13 2.08569 0.00034 0.00000 0.00017 0.00018 2.08587 R14 3.85366 0.00063 0.00000 0.02896 0.02904 3.88270 R15 3.96783 0.00613 0.00000 0.07831 0.07821 4.04604 R16 3.98338 0.00674 0.00000 0.07335 0.07332 4.05669 R17 3.28901 0.01273 0.00000 0.14308 0.14314 3.43215 R18 2.07150 -0.00030 0.00000 0.00017 0.00017 2.07167 R19 2.08089 0.00165 0.00000 0.00773 0.00781 2.08870 R20 2.61731 0.00050 0.00000 -0.00098 -0.00093 2.61638 R21 2.07261 -0.00024 0.00000 0.00047 0.00047 2.07308 R22 2.08525 0.00084 0.00000 0.00006 0.00009 2.08533 A1 2.05683 -0.00003 0.00000 0.00100 0.00102 2.05784 A2 2.07184 -0.00004 0.00000 0.00192 0.00193 2.07376 A3 2.14627 0.00002 0.00000 -0.00387 -0.00392 2.14235 A4 2.05888 -0.00007 0.00000 0.00013 0.00015 2.05903 A5 2.14292 0.00008 0.00000 -0.00173 -0.00182 2.14110 A6 2.07331 -0.00008 0.00000 0.00067 0.00070 2.07401 A7 2.08321 0.00015 0.00000 0.00160 0.00145 2.08467 A8 2.14512 -0.00079 0.00000 -0.00445 -0.00439 2.14073 A9 1.81914 -0.00062 0.00000 0.00055 0.00059 1.81973 A10 2.31036 -0.00050 0.00000 -0.00251 -0.00273 2.30763 A11 1.99904 0.00014 0.00000 0.00069 0.00075 1.99979 A12 1.87723 -0.00150 0.00000 -0.02105 -0.02106 1.85617 A13 1.68749 -0.00121 0.00000 -0.01653 -0.01657 1.67092 A14 2.07748 0.00024 0.00000 0.00083 0.00068 2.07816 A15 2.14078 -0.00094 0.00000 -0.00416 -0.00412 2.13666 A16 1.82959 -0.00063 0.00000 -0.00172 -0.00163 1.82796 A17 2.33190 -0.00067 0.00000 -0.00407 -0.00425 2.32764 A18 1.99565 0.00024 0.00000 0.00125 0.00133 1.99697 A19 1.85481 -0.00120 0.00000 -0.01640 -0.01645 1.83836 A20 1.65727 -0.00109 0.00000 -0.01756 -0.01765 1.63962 A21 1.70193 -0.00041 0.00000 -0.00693 -0.00690 1.69503 A22 1.94764 -0.00029 0.00000 -0.00404 -0.00402 1.94362 A23 2.18079 -0.00090 0.00000 -0.01046 -0.01067 2.17012 A24 1.77786 -0.00035 0.00000 -0.00382 -0.00361 1.77425 A25 2.04975 -0.00002 0.00000 0.00029 0.00021 2.04996 A26 2.12104 0.00009 0.00000 -0.00057 -0.00068 2.12036 A27 2.06774 -0.00079 0.00000 -0.00741 -0.00756 2.06018 A28 1.94346 -0.00011 0.00000 -0.00418 -0.00427 1.93919 A29 1.72478 -0.00060 0.00000 -0.00909 -0.00904 1.71574 A30 1.75969 -0.00025 0.00000 -0.00390 -0.00388 1.75581 A31 2.20985 -0.00073 0.00000 -0.01148 -0.01167 2.19818 A32 2.11467 -0.00003 0.00000 -0.00122 -0.00131 2.11335 A33 2.05504 -0.00018 0.00000 0.00581 0.00587 2.06091 A34 2.04895 -0.00049 0.00000 -0.00916 -0.00921 2.03974 D1 -0.01330 0.00014 0.00000 0.00222 0.00220 -0.01111 D2 -3.01685 0.00080 0.00000 0.01010 0.01009 -3.00676 D3 2.98862 -0.00036 0.00000 -0.00559 -0.00563 2.98298 D4 -0.01493 0.00029 0.00000 0.00230 0.00226 -0.01267 D5 0.02385 0.00070 0.00000 0.00700 0.00700 0.03085 D6 -2.74557 0.00227 0.00000 0.01376 0.01375 -2.73182 D7 2.11792 -0.00165 0.00000 -0.01901 -0.01900 2.09892 D8 2.36170 -0.00245 0.00000 -0.02971 -0.02974 2.33196 D9 -2.97693 0.00121 0.00000 0.01494 0.01497 -2.96196 D10 0.53684 0.00278 0.00000 0.02170 0.02172 0.55856 D11 -0.88286 -0.00114 0.00000 -0.01106 -0.01102 -0.89389 D12 -0.63908 -0.00194 0.00000 -0.02177 -0.02177 -0.66085 D13 2.99642 -0.00124 0.00000 -0.01525 -0.01523 2.98119 D14 -0.55882 -0.00248 0.00000 -0.02085 -0.02084 -0.57967 D15 0.92675 0.00065 0.00000 0.00679 0.00682 0.93357 D16 0.69802 0.00169 0.00000 0.02677 0.02662 0.72464 D17 -0.00604 -0.00058 0.00000 -0.00726 -0.00723 -0.01327 D18 2.72191 -0.00182 0.00000 -0.01286 -0.01285 2.70906 D19 -2.07570 0.00131 0.00000 0.01478 0.01481 -2.06089 D20 -2.30444 0.00235 0.00000 0.03475 0.03462 -2.26982 D21 -1.46623 0.00107 0.00000 0.01371 0.01372 -1.45251 D22 0.77258 0.00079 0.00000 0.00689 0.00689 0.77946 D23 0.76157 0.00004 0.00000 0.00406 0.00415 0.76572 D24 3.00038 -0.00024 0.00000 -0.00276 -0.00268 2.99769 D25 -0.80538 -0.00041 0.00000 -0.00763 -0.00767 -0.81305 D26 1.43787 -0.00088 0.00000 -0.01688 -0.01689 1.42098 D27 -3.01995 0.00032 0.00000 0.00138 0.00130 -3.01865 D28 -0.77669 -0.00015 0.00000 -0.00787 -0.00793 -0.78462 D29 0.01401 -0.00012 0.00000 0.00146 0.00145 0.01546 D30 0.54141 -0.00078 0.00000 -0.00779 -0.00776 0.53365 D31 -2.00000 0.00083 0.00000 0.01838 0.01834 -1.98165 D32 1.52959 0.00296 0.00000 0.03351 0.03352 1.56311 D33 -0.51977 0.00104 0.00000 0.01177 0.01168 -0.50809 D34 0.00764 0.00038 0.00000 0.00253 0.00247 0.01010 D35 -2.53377 0.00198 0.00000 0.02870 0.02857 -2.50520 D36 0.99581 0.00411 0.00000 0.04383 0.04375 1.03956 D37 2.00480 -0.00086 0.00000 -0.01186 -0.01183 1.99297 D38 2.53221 -0.00152 0.00000 -0.02110 -0.02104 2.51117 D39 -0.00920 0.00009 0.00000 0.00507 0.00506 -0.00414 D40 -2.76280 0.00221 0.00000 0.02020 0.02024 -2.74256 D41 -1.46152 -0.00344 0.00000 -0.03898 -0.03886 -1.50038 D42 -0.93411 -0.00410 0.00000 -0.04822 -0.04807 -0.98219 D43 2.80766 -0.00249 0.00000 -0.02205 -0.02197 2.78569 D44 0.05406 -0.00036 0.00000 -0.00692 -0.00679 0.04727 Item Value Threshold Converged? Maximum Force 0.014499 0.000450 NO RMS Force 0.002674 0.000300 NO Maximum Displacement 0.068387 0.001800 NO RMS Displacement 0.016364 0.001200 NO Predicted change in Energy=-7.009324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143988 -0.255445 0.186109 2 1 0 0.078151 -0.197031 1.285989 3 6 0 1.410228 -0.236293 -0.392898 4 1 0 2.283667 -0.152928 0.275637 5 6 0 -1.017893 -0.172617 -0.555610 6 1 0 -1.977155 -0.021547 -0.041611 7 1 0 -1.103575 -0.583996 -1.574891 8 6 0 1.605209 -0.147424 -1.759077 9 1 0 2.622143 0.016452 -2.144108 10 1 0 0.909033 -0.599142 -2.486848 11 1 0 -1.039136 2.257060 -1.040445 12 6 0 -0.732925 1.501884 -1.773779 13 1 0 -1.532366 0.953319 -2.304481 14 6 0 0.533516 1.508879 -2.333245 15 1 0 1.268978 2.275831 -2.060572 16 1 0 0.674916 1.005390 -3.304965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103395 0.000000 3 C 1.392473 2.143509 0.000000 4 H 2.144004 2.426326 1.103080 0.000000 5 C 1.380933 2.143221 2.434399 3.404653 0.000000 6 H 2.146115 2.453079 3.412312 4.274636 1.098726 7 H 2.182998 3.119431 2.799501 3.883772 1.102500 8 C 2.435279 3.406874 1.382881 2.144853 2.886110 9 H 3.412491 4.275866 2.144610 2.449167 3.976045 10 H 2.801450 3.884115 2.183456 3.117699 2.761276 11 H 3.035934 3.561346 3.554646 4.310584 2.477669 12 C 2.774589 3.592539 3.085643 4.004789 2.090238 13 H 3.236404 4.099822 3.705156 4.737394 2.142652 14 C 3.100277 4.026951 2.753033 3.553997 2.897289 15 H 3.566587 4.328116 3.018586 3.519423 3.672817 16 H 3.749559 4.783179 3.250014 4.092736 3.436896 6 7 8 9 10 6 H 0.000000 7 H 1.852144 0.000000 8 C 3.974779 2.749915 0.000000 9 H 5.057220 3.816479 1.099662 0.000000 10 H 3.826601 2.209634 1.103794 1.852342 0.000000 11 H 2.658872 2.891605 3.645619 4.432082 3.747710 12 C 2.620946 2.127870 2.861346 3.687835 2.760218 13 H 2.503753 1.754850 3.369493 4.261852 2.898934 14 C 3.727902 2.763203 2.054638 2.573999 2.146709 15 H 4.459992 3.747466 2.464979 2.634925 2.928608 16 H 4.328690 2.946580 2.141073 2.473313 1.816218 11 12 13 14 15 11 H 0.000000 12 C 1.096282 0.000000 13 H 1.881702 1.105294 0.000000 14 C 2.168949 1.384530 2.139473 0.000000 15 H 2.523569 2.165377 3.107420 1.097028 0.000000 16 H 3.103660 2.138470 2.424000 1.103511 1.874952 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 -1.372714 -0.558762 -0.226325 2 1 0 -2.142491 -0.991741 -0.887727 3 6 0 -1.216016 0.824865 -0.227263 4 1 0 -1.861461 1.418238 -0.896662 5 6 0 -0.503202 -1.408564 0.428475 6 1 0 -0.574662 -2.491467 0.256970 7 1 0 0.020133 -1.124771 1.356424 8 6 0 -0.184649 1.459889 0.440111 9 1 0 -0.025680 2.535824 0.277785 10 1 0 0.234466 1.074250 1.385619 11 1 0 1.382692 -1.406154 -1.178460 12 6 0 1.388561 -0.829529 -0.246096 13 1 0 1.623435 -1.372622 0.687477 14 6 0 1.523021 0.548454 -0.248860 15 1 0 1.631881 1.105064 -1.187905 16 1 0 1.901678 1.035261 0.666221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4341333 3.8673811 2.3865174 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 125.2162433815 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= 9.322716 Diff= 0.499D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.923672 Diff=-0.540D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.563088 Diff=-0.361D+00 RMSDP= 0.252D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.515925 Diff=-0.472D-01 RMSDP= 0.289D-03. It= 5 PL= 0.618D-03 DiagD=F ESCF= 3.528233 Diff= 0.123D-01 RMSDP= 0.161D-03. It= 6 PL= 0.269D-03 DiagD=F ESCF= 3.528082 Diff=-0.151D-03 RMSDP= 0.189D-03. It= 7 PL= 0.649D-04 DiagD=F ESCF= 3.527942 Diff=-0.140D-03 RMSDP= 0.532D-04. It= 8 PL= 0.381D-04 DiagD=F ESCF= 3.527979 Diff= 0.366D-04 RMSDP= 0.404D-04. 3-point extrapolation. It= 9 PL= 0.238D-04 DiagD=F ESCF= 3.527971 Diff=-0.807D-05 RMSDP= 0.865D-04. It= 10 PL= 0.817D-04 DiagD=F ESCF= 3.527965 Diff=-0.568D-05 RMSDP= 0.489D-04. It= 11 PL= 0.279D-04 DiagD=F ESCF= 3.527976 Diff= 0.108D-04 RMSDP= 0.370D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.527969 Diff=-0.680D-05 RMSDP= 0.907D-04. It= 13 PL= 0.522D-05 DiagD=F ESCF= 3.527944 Diff=-0.248D-04 RMSDP= 0.650D-05. 4-point extrapolation. It= 14 PL= 0.281D-05 DiagD=F ESCF= 3.527960 Diff= 0.157D-04 RMSDP= 0.499D-05. It= 15 PL= 0.393D-05 DiagD=F ESCF= 3.527961 Diff= 0.506D-06 RMSDP= 0.259D-04. It= 16 PL= 0.270D-05 DiagD=F ESCF= 3.527958 Diff=-0.256D-05 RMSDP= 0.319D-05. It= 17 PL= 0.170D-05 DiagD=F ESCF= 3.527960 Diff= 0.183D-05 RMSDP= 0.240D-05. 3-point extrapolation. It= 18 PL= 0.127D-05 DiagD=F ESCF= 3.527960 Diff=-0.288D-07 RMSDP= 0.526D-05. It= 19 PL= 0.477D-05 DiagD=F ESCF= 3.527960 Diff=-0.190D-07 RMSDP= 0.289D-05. It= 20 PL= 0.158D-05 DiagD=F ESCF= 3.527960 Diff= 0.364D-07 RMSDP= 0.219D-05. It= 21 PL= 0.117D-05 DiagD=F ESCF= 3.527960 Diff=-0.239D-07 RMSDP= 0.561D-05. It= 22 PL= 0.342D-06 DiagD=F ESCF= 3.527960 Diff=-0.940D-07 RMSDP= 0.329D-06. 4-point extrapolation. It= 23 PL= 0.214D-06 DiagD=F ESCF= 3.527960 Diff= 0.619D-07 RMSDP= 0.252D-06. It= 24 PL= 0.179D-06 DiagD=F ESCF= 3.527960 Diff= 0.226D-08 RMSDP= 0.109D-05. It= 25 PL= 0.143D-06 DiagD=F ESCF= 3.527960 Diff=-0.594D-08 RMSDP= 0.920D-07. Energy= 0.129652675639 NIter= 26. Dipole moment= 0.219185 -0.015909 0.061486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001353106 0.000657338 0.001136873 2 1 0.000073527 0.001010385 -0.000045898 3 6 0.001487227 -0.000291947 -0.000476692 4 1 -0.000091557 0.000756868 0.000062333 5 6 0.003679919 -0.004463424 0.002800908 6 1 -0.000107218 0.001589941 -0.000610640 7 1 0.002031708 -0.018171882 0.006997193 8 6 -0.000205534 -0.004181810 0.004024302 9 1 -0.000466478 0.001452723 -0.000539588 10 1 0.003577826 -0.015490529 0.005934474 11 1 0.000281819 -0.001232245 0.000645495 12 6 0.000036378 0.002146055 -0.001203060 13 1 -0.005076146 0.018567442 -0.009638317 14 6 -0.001045629 0.003065507 -0.000146038 15 1 0.000459952 -0.001044781 0.000953959 16 1 -0.003282688 0.015630361 -0.009895303 ------------------------------------------------------------------- Cartesian Forces: Max 0.018567442 RMS 0.005767634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011678632 RMS 0.002119233 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.14805 -0.00098 0.00579 0.00866 0.00925 Eigenvalues --- 0.01538 0.01585 0.01829 0.02560 0.02621 Eigenvalues --- 0.03100 0.03344 0.03873 0.04397 0.04441 Eigenvalues --- 0.05593 0.05780 0.06762 0.07469 0.07773 Eigenvalues --- 0.08755 0.10202 0.11461 0.11771 0.12122 Eigenvalues --- 0.17131 0.20505 0.23391 0.24859 0.26246 Eigenvalues --- 0.28436 0.29724 0.32680 0.37572 0.37624 Eigenvalues --- 0.40257 0.41184 0.41883 0.42110 0.74504 Eigenvalues --- 0.78962 0.878581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00021 0.15199 -0.12148 -0.00006 -0.12201 R6 R7 R8 R9 R10 1 -0.00487 -0.03215 0.42820 0.02964 0.07972 R11 R12 R13 R14 R15 1 -0.01053 -0.00436 -0.05409 0.46162 0.06001 R16 R17 R18 R19 R20 1 0.07963 -0.08514 -0.00447 -0.02860 -0.15933 R21 R22 A1 A2 A3 1 -0.00645 -0.04176 -0.04786 0.01245 0.04244 A4 A5 A6 A7 A8 1 -0.05192 0.04559 0.01300 0.04301 -0.09034 A9 A10 A11 A12 A13 1 -0.04677 -0.04804 0.10158 0.02495 -0.04000 A14 A15 A16 A17 A18 1 0.04522 -0.02967 -0.04604 -0.06693 0.05310 A19 A20 A21 A22 A23 1 0.01828 -0.01772 -0.05661 0.02172 -0.06576 A24 A25 A26 A27 A28 1 -0.00537 -0.13924 0.00978 0.19054 -0.00778 A29 A30 A31 A32 A33 1 -0.05068 -0.00368 -0.07796 0.02098 0.14096 A34 D1 D2 D3 D4 1 -0.08045 -0.00514 -0.05938 0.05124 -0.00299 D5 D6 D7 D8 D9 1 0.03122 -0.16161 0.05263 -0.05292 -0.02084 D10 D11 D12 D13 D14 1 -0.21367 0.00057 -0.10498 0.01666 0.22180 D15 D16 D17 D18 D19 1 0.00188 0.07665 -0.03288 0.17226 -0.04766 D20 D21 D22 D23 D24 1 0.02711 -0.01305 -0.02511 0.02474 0.01268 D25 D26 D27 D28 D29 1 0.02638 0.01669 -0.01131 -0.02100 -0.00077 D30 D31 D32 D33 D34 1 -0.04841 0.06004 -0.14902 0.05147 0.00383 D35 D36 D37 D38 D39 1 0.11228 -0.09677 -0.05289 -0.10054 0.00792 D40 D41 D42 D43 D44 1 -0.20114 0.11732 0.06968 0.17814 -0.03092 RFO step: Lambda0=1.160454145D-05 Lambda=-1.38884883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.01715225 RMS(Int)= 0.00030226 Iteration 2 RMS(Cart)= 0.00023545 RMS(Int)= 0.00010333 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08512 0.00000 0.00000 -0.00015 -0.00015 2.08497 R2 2.63139 0.00033 0.00000 0.00107 0.00101 2.63240 R3 2.60958 -0.00044 0.00000 -0.00001 -0.00007 2.60951 R4 2.08452 0.00002 0.00000 -0.00036 -0.00036 2.08416 R5 2.61327 -0.00042 0.00000 0.00041 0.00042 2.61368 R6 2.07629 0.00003 0.00000 0.00041 0.00041 2.07671 R7 2.08342 0.00063 0.00000 0.00554 0.00560 2.08903 R8 3.94998 -0.00001 0.00000 0.02172 0.02183 3.97181 R9 4.04903 0.00489 0.00000 0.07452 0.07432 4.12335 R10 4.02109 0.00592 0.00000 0.07674 0.07672 4.09781 R11 3.31619 0.01168 0.00000 0.15075 0.15079 3.46697 R12 2.07806 -0.00003 0.00000 -0.00009 -0.00009 2.07797 R13 2.08587 0.00000 0.00000 -0.00375 -0.00366 2.08221 R14 3.88270 0.00009 0.00000 0.01902 0.01916 3.90186 R15 4.04604 0.00459 0.00000 0.08870 0.08853 4.13458 R16 4.05669 0.00506 0.00000 0.06959 0.06934 4.12604 R17 3.43215 0.01017 0.00000 0.14531 0.14559 3.57775 R18 2.07167 -0.00050 0.00000 0.00093 0.00093 2.07260 R19 2.08870 -0.00093 0.00000 -0.00648 -0.00639 2.08232 R20 2.61638 0.00009 0.00000 -0.00049 -0.00043 2.61595 R21 2.07308 -0.00018 0.00000 0.00077 0.00077 2.07386 R22 2.08533 0.00044 0.00000 -0.00241 -0.00235 2.08299 A1 2.05784 -0.00006 0.00000 0.00019 0.00024 2.05808 A2 2.07376 -0.00004 0.00000 -0.00006 0.00000 2.07376 A3 2.14235 0.00006 0.00000 -0.00076 -0.00088 2.14147 A4 2.05903 -0.00011 0.00000 0.00068 0.00069 2.05972 A5 2.14110 0.00009 0.00000 -0.00347 -0.00353 2.13758 A6 2.07401 -0.00004 0.00000 0.00165 0.00166 2.07567 A7 2.08467 0.00020 0.00000 -0.00085 -0.00107 2.08359 A8 2.14073 -0.00070 0.00000 0.00134 0.00146 2.14219 A9 1.81973 -0.00076 0.00000 -0.00470 -0.00460 1.81512 A10 2.30763 -0.00101 0.00000 -0.00503 -0.00545 2.30218 A11 1.99979 0.00015 0.00000 -0.00192 -0.00183 1.99796 A12 1.85617 -0.00104 0.00000 -0.01720 -0.01732 1.83885 A13 1.67092 -0.00092 0.00000 -0.02101 -0.02110 1.64982 A14 2.07816 0.00024 0.00000 0.00214 0.00194 2.08010 A15 2.13666 -0.00074 0.00000 0.00005 0.00020 2.13686 A16 1.82796 -0.00087 0.00000 -0.00473 -0.00470 1.82325 A17 2.32764 -0.00092 0.00000 -0.01115 -0.01131 2.31634 A18 1.99697 0.00024 0.00000 -0.00398 -0.00393 1.99304 A19 1.83836 -0.00088 0.00000 -0.01737 -0.01735 1.82101 A20 1.63962 -0.00081 0.00000 -0.01194 -0.01207 1.62755 A21 1.69503 -0.00082 0.00000 -0.00763 -0.00759 1.68745 A22 1.94362 -0.00009 0.00000 -0.00679 -0.00694 1.93668 A23 2.17012 -0.00077 0.00000 -0.00867 -0.00887 2.16125 A24 1.77425 -0.00027 0.00000 -0.00527 -0.00532 1.76894 A25 2.04996 -0.00059 0.00000 -0.01368 -0.01376 2.03621 A26 2.12036 0.00007 0.00000 -0.00337 -0.00347 2.11689 A27 2.06018 -0.00003 0.00000 0.01252 0.01261 2.07279 A28 1.93919 0.00010 0.00000 0.00070 0.00072 1.93991 A29 1.71574 -0.00085 0.00000 -0.01048 -0.01046 1.70527 A30 1.75581 -0.00012 0.00000 0.00288 0.00302 1.75883 A31 2.19818 -0.00095 0.00000 -0.01507 -0.01521 2.18297 A32 2.11335 0.00009 0.00000 -0.00120 -0.00129 2.11206 A33 2.06091 -0.00036 0.00000 -0.00941 -0.00959 2.05132 A34 2.03974 -0.00027 0.00000 0.00095 0.00085 2.04059 D1 -0.01111 0.00004 0.00000 -0.00068 -0.00068 -0.01179 D2 -3.00676 0.00046 0.00000 0.00825 0.00828 -2.99848 D3 2.98298 -0.00026 0.00000 -0.00569 -0.00571 2.97727 D4 -0.01267 0.00016 0.00000 0.00325 0.00325 -0.00942 D5 0.03085 0.00063 0.00000 0.00745 0.00740 0.03824 D6 -2.73182 0.00169 0.00000 0.01236 0.01233 -2.71949 D7 2.09892 -0.00118 0.00000 -0.01897 -0.01906 2.07986 D8 2.33196 -0.00250 0.00000 -0.04542 -0.04523 2.28673 D9 -2.96196 0.00094 0.00000 0.01248 0.01245 -2.94951 D10 0.55856 0.00200 0.00000 0.01739 0.01739 0.57594 D11 -0.89389 -0.00087 0.00000 -0.01394 -0.01400 -0.90789 D12 -0.66085 -0.00220 0.00000 -0.04039 -0.04017 -0.70102 D13 2.98119 -0.00104 0.00000 -0.01676 -0.01677 2.96442 D14 -0.57967 -0.00173 0.00000 -0.02265 -0.02265 -0.60232 D15 0.93357 0.00062 0.00000 0.00789 0.00786 0.94143 D16 0.72464 0.00158 0.00000 0.02049 0.02041 0.74505 D17 -0.01327 -0.00061 0.00000 -0.00766 -0.00765 -0.02092 D18 2.70906 -0.00130 0.00000 -0.01355 -0.01353 2.69553 D19 -2.06089 0.00105 0.00000 0.01699 0.01698 -2.04391 D20 -2.26982 0.00201 0.00000 0.02958 0.02953 -2.24029 D21 -1.45251 0.00091 0.00000 0.02137 0.02138 -1.43112 D22 0.77946 0.00046 0.00000 0.00977 0.00981 0.78927 D23 0.76572 0.00016 0.00000 0.00844 0.00852 0.77425 D24 2.99769 -0.00028 0.00000 -0.00316 -0.00305 2.99464 D25 -0.81305 -0.00063 0.00000 -0.00790 -0.00789 -0.82095 D26 1.42098 -0.00099 0.00000 -0.01531 -0.01532 1.40566 D27 -3.01865 0.00003 0.00000 0.00131 0.00124 -3.01742 D28 -0.78462 -0.00033 0.00000 -0.00610 -0.00619 -0.79081 D29 0.01546 0.00016 0.00000 -0.00090 -0.00091 0.01455 D30 0.53365 -0.00043 0.00000 -0.00879 -0.00877 0.52488 D31 -1.98165 0.00117 0.00000 0.01362 0.01358 -1.96807 D32 1.56311 0.00273 0.00000 0.04034 0.04026 1.60337 D33 -0.50809 0.00056 0.00000 0.00585 0.00589 -0.50220 D34 0.01010 -0.00003 0.00000 -0.00205 -0.00197 0.00814 D35 -2.50520 0.00158 0.00000 0.02036 0.02038 -2.48482 D36 1.03956 0.00314 0.00000 0.04709 0.04706 1.08662 D37 1.99297 -0.00098 0.00000 -0.01928 -0.01923 1.97374 D38 2.51117 -0.00157 0.00000 -0.02717 -0.02710 2.48407 D39 -0.00414 0.00003 0.00000 -0.00476 -0.00475 -0.00888 D40 -2.74256 0.00159 0.00000 0.02196 0.02193 -2.72063 D41 -1.50038 -0.00288 0.00000 -0.03648 -0.03653 -1.53692 D42 -0.98219 -0.00347 0.00000 -0.04437 -0.04440 -1.02658 D43 2.78569 -0.00187 0.00000 -0.02196 -0.02205 2.76365 D44 0.04727 -0.00031 0.00000 0.00476 0.00463 0.05190 Item Value Threshold Converged? Maximum Force 0.011679 0.000450 NO RMS Force 0.002119 0.000300 NO Maximum Displacement 0.077522 0.001800 NO RMS Displacement 0.017148 0.001200 NO Predicted change in Energy=-5.452302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145037 -0.255308 0.187194 2 1 0 0.076222 -0.180454 1.285816 3 6 0 1.412895 -0.237856 -0.389610 4 1 0 2.284673 -0.138711 0.278625 5 6 0 -1.014887 -0.184531 -0.558753 6 1 0 -1.974427 -0.019458 -0.049128 7 1 0 -1.102812 -0.621803 -1.570245 8 6 0 1.605666 -0.159072 -1.756943 9 1 0 2.618355 0.020135 -2.146168 10 1 0 0.922247 -0.634922 -2.478466 11 1 0 -1.029983 2.251575 -1.030110 12 6 0 -0.733681 1.504996 -1.776925 13 1 0 -1.547986 0.994341 -2.315771 14 6 0 0.533725 1.508751 -2.333666 15 1 0 1.274701 2.266055 -2.047635 16 1 0 0.657034 1.038652 -3.323010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103317 0.000000 3 C 1.393008 2.144071 0.000000 4 H 2.144760 2.427639 1.102889 0.000000 5 C 1.380895 2.143121 2.434251 3.404467 0.000000 6 H 2.145600 2.452174 3.411389 4.273356 1.098946 7 H 2.186331 3.121217 2.805370 3.889313 1.105466 8 C 2.433592 3.405590 1.383101 2.145927 2.881599 9 H 3.411414 4.275650 2.145970 2.452794 3.970167 10 H 2.802482 3.884858 2.182136 3.115122 2.764171 11 H 3.024395 3.535812 3.546147 4.291060 2.481335 12 C 2.780032 3.588463 3.093536 4.004687 2.101791 13 H 3.269983 4.121847 3.741020 4.764869 2.181983 14 C 3.101245 4.020370 2.757342 3.550214 2.900987 15 H 3.553572 4.305073 3.006279 3.494914 3.669381 16 H 3.775977 4.802586 3.287192 4.123975 3.454361 6 7 8 9 10 6 H 0.000000 7 H 1.853734 0.000000 8 C 3.969029 2.754058 0.000000 9 H 5.049038 3.819798 1.099613 0.000000 10 H 3.830300 2.219437 1.101859 1.848325 0.000000 11 H 2.647998 2.924612 3.645017 4.419873 3.773699 12 C 2.617001 2.168468 2.870900 3.684738 2.795265 13 H 2.519387 1.834642 3.404141 4.282083 2.963616 14 C 3.720936 2.792907 2.064776 2.568426 2.183404 15 H 4.446845 3.770967 2.464808 2.619020 2.953897 16 H 4.331568 2.987700 2.187924 2.503820 1.893262 11 12 13 14 15 11 H 0.000000 12 C 1.096772 0.000000 13 H 1.871334 1.101915 0.000000 14 C 2.167079 1.384303 2.144402 0.000000 15 H 2.519352 2.164738 3.107526 1.097437 0.000000 16 H 3.094285 2.131183 2.424583 1.102270 1.874730 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 -1.358385 -0.590515 -0.231199 2 1 0 -2.104974 -1.044035 -0.905166 3 6 0 -1.236862 0.797182 -0.231857 4 1 0 -1.884356 1.373544 -0.913710 5 6 0 -0.475319 -1.416338 0.435947 6 1 0 -0.509346 -2.499871 0.255725 7 1 0 0.018504 -1.124532 1.380957 8 6 0 -0.226385 1.454470 0.446285 9 1 0 -0.078365 2.530698 0.276075 10 1 0 0.177237 1.089099 1.404244 11 1 0 1.404932 -1.368995 -1.182520 12 6 0 1.413883 -0.797592 -0.246397 13 1 0 1.693393 -1.348066 0.666330 14 6 0 1.512119 0.583220 -0.247855 15 1 0 1.592155 1.143385 -1.188162 16 1 0 1.916510 1.066210 0.656682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4269065 3.8419606 2.3823833 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 125.0030305256 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= 9.168069 Diff= 0.483D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.774685 Diff=-0.539D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.414370 Diff=-0.360D+00 RMSDP= 0.250D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.367532 Diff=-0.468D-01 RMSDP= 0.273D-03. It= 5 PL= 0.606D-03 DiagD=F ESCF= 3.379783 Diff= 0.123D-01 RMSDP= 0.146D-03. It= 6 PL= 0.264D-03 DiagD=F ESCF= 3.379656 Diff=-0.128D-03 RMSDP= 0.163D-03. It= 7 PL= 0.640D-04 DiagD=F ESCF= 3.379549 Diff=-0.107D-03 RMSDP= 0.436D-04. It= 8 PL= 0.375D-04 DiagD=F ESCF= 3.379579 Diff= 0.299D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.234D-04 DiagD=F ESCF= 3.379574 Diff=-0.540D-05 RMSDP= 0.660D-04. It= 10 PL= 0.786D-04 DiagD=F ESCF= 3.379569 Diff=-0.465D-05 RMSDP= 0.410D-04. It= 11 PL= 0.284D-04 DiagD=F ESCF= 3.379577 Diff= 0.860D-05 RMSDP= 0.310D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.379573 Diff=-0.477D-05 RMSDP= 0.701D-04. It= 13 PL= 0.470D-05 DiagD=F ESCF= 3.379558 Diff=-0.151D-04 RMSDP= 0.677D-05. 4-point extrapolation. It= 14 PL= 0.274D-05 DiagD=F ESCF= 3.379567 Diff= 0.892D-05 RMSDP= 0.518D-05. It= 15 PL= 0.447D-05 DiagD=F ESCF= 3.379567 Diff= 0.162D-06 RMSDP= 0.236D-04. It= 16 PL= 0.204D-05 DiagD=F ESCF= 3.379565 Diff=-0.206D-05 RMSDP= 0.293D-05. It= 17 PL= 0.147D-05 DiagD=F ESCF= 3.379566 Diff= 0.164D-05 RMSDP= 0.221D-05. 3-point extrapolation. It= 18 PL= 0.108D-05 DiagD=F ESCF= 3.379566 Diff=-0.242D-07 RMSDP= 0.501D-05. It= 19 PL= 0.410D-05 DiagD=F ESCF= 3.379566 Diff=-0.146D-07 RMSDP= 0.263D-05. It= 20 PL= 0.133D-05 DiagD=F ESCF= 3.379566 Diff= 0.282D-07 RMSDP= 0.199D-05. It= 21 PL= 0.967D-06 DiagD=F ESCF= 3.379566 Diff=-0.197D-07 RMSDP= 0.528D-05. It= 22 PL= 0.270D-06 DiagD=F ESCF= 3.379566 Diff=-0.822D-07 RMSDP= 0.252D-06. 4-point extrapolation. It= 23 PL= 0.162D-06 DiagD=F ESCF= 3.379566 Diff= 0.556D-07 RMSDP= 0.194D-06. It= 24 PL= 0.136D-06 DiagD=F ESCF= 3.379566 Diff= 0.186D-08 RMSDP= 0.644D-06. It= 25 PL= 0.985D-07 DiagD=F ESCF= 3.379566 Diff=-0.325D-08 RMSDP= 0.244D-07. Energy= 0.124199202525 NIter= 26. Dipole moment= 0.222935 -0.012347 0.056414 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001203317 0.000661602 0.000611722 2 1 0.000101641 0.000945383 -0.000022315 3 6 0.000783988 0.000337785 -0.000964389 4 1 -0.000060786 0.000663583 0.000048703 5 6 0.002502736 -0.003748485 -0.000320798 6 1 -0.000074625 0.001116134 -0.000643638 7 1 0.002366312 -0.013108160 0.007635788 8 6 0.000010367 -0.002496253 0.002934132 9 1 -0.000142829 0.001095447 -0.000281631 10 1 0.001852327 -0.012120730 0.004536471 11 1 0.000590590 -0.001351788 0.001180501 12 6 0.000459832 0.001879123 0.001313647 13 1 -0.004477279 0.013853295 -0.008365854 14 6 -0.002136955 0.001942377 -0.000801936 15 1 0.000495563 -0.001512863 0.001018027 16 1 -0.001067566 0.011843549 -0.007878430 ------------------------------------------------------------------- Cartesian Forces: Max 0.013853295 RMS 0.004465521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009350432 RMS 0.001698211 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.14736 -0.00095 0.00533 0.00886 0.00920 Eigenvalues --- 0.01514 0.01554 0.01622 0.02558 0.02632 Eigenvalues --- 0.03117 0.03320 0.03861 0.04393 0.04444 Eigenvalues --- 0.05588 0.05771 0.06738 0.07430 0.07727 Eigenvalues --- 0.08681 0.10122 0.11417 0.11739 0.12098 Eigenvalues --- 0.17114 0.20331 0.23289 0.24731 0.26148 Eigenvalues --- 0.28291 0.29690 0.32633 0.37563 0.37615 Eigenvalues --- 0.40255 0.41175 0.41878 0.42106 0.74485 Eigenvalues --- 0.78910 0.878181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00023 0.15162 -0.12140 -0.00007 -0.12187 R6 R7 R8 R9 R10 1 -0.00482 -0.03456 0.42545 0.02717 0.07853 R11 R12 R13 R14 R15 1 -0.01717 -0.00434 -0.05634 0.46006 0.05750 R16 R17 R18 R19 R20 1 0.08133 -0.09404 -0.00442 -0.02974 -0.15889 R21 R22 A1 A2 A3 1 -0.00647 -0.04375 -0.04730 0.01294 0.04165 A4 A5 A6 A7 A8 1 -0.05149 0.04507 0.01362 0.04225 -0.08902 A9 A10 A11 A12 A13 1 -0.04668 -0.04827 0.10202 0.02604 -0.03979 A14 A15 A16 A17 A18 1 0.04485 -0.02977 -0.04611 -0.06427 0.05457 A19 A20 A21 A22 A23 1 0.01907 -0.01848 -0.05724 0.02215 -0.06547 A24 A25 A26 A27 A28 1 -0.00656 -0.13990 0.01010 0.19395 -0.00798 A29 A30 A31 A32 A33 1 -0.05150 -0.00640 -0.07678 0.02212 0.14492 A34 D1 D2 D3 D4 1 -0.07894 -0.00513 -0.06011 0.05152 -0.00346 D5 D6 D7 D8 D9 1 0.03085 -0.16332 0.05268 -0.04959 -0.02131 D10 D11 D12 D13 D14 1 -0.21547 0.00053 -0.10175 0.01787 0.22397 D15 D16 D17 D18 D19 1 0.00295 0.07303 -0.03210 0.17400 -0.04702 D20 D21 D22 D23 D24 1 0.02306 -0.01327 -0.02451 0.02443 0.01319 D25 D26 D27 D28 D29 1 0.02584 0.01749 -0.01211 -0.02046 -0.00086 D30 D31 D32 D33 D34 1 -0.04677 0.06024 -0.14802 0.04900 0.00309 D35 D36 D37 D38 D39 1 0.11011 -0.09816 -0.05313 -0.09904 0.00797 D40 D41 D42 D43 D44 1 -0.20029 0.11749 0.07158 0.17860 -0.02967 RFO step: Lambda0=1.585872651D-05 Lambda=-1.11563108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.01988834 RMS(Int)= 0.00050299 Iteration 2 RMS(Cart)= 0.00036838 RMS(Int)= 0.00023551 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08497 0.00004 0.00000 -0.00028 -0.00028 2.08469 R2 2.63240 0.00013 0.00000 0.00045 0.00045 2.63285 R3 2.60951 -0.00074 0.00000 0.00139 0.00147 2.61099 R4 2.08416 0.00004 0.00000 0.00044 0.00044 2.08460 R5 2.61368 -0.00087 0.00000 -0.00213 -0.00222 2.61146 R6 2.07671 -0.00007 0.00000 -0.00002 -0.00002 2.07669 R7 2.08903 -0.00143 0.00000 -0.00720 -0.00698 2.08204 R8 3.97181 -0.00114 0.00000 0.00286 0.00287 3.97468 R9 4.12335 0.00347 0.00000 0.09473 0.09472 4.21807 R10 4.09781 0.00410 0.00000 0.07162 0.07079 4.16860 R11 3.46697 0.00935 0.00000 0.15091 0.15176 3.61873 R12 2.07797 0.00015 0.00000 0.00030 0.00030 2.07826 R13 2.08221 0.00077 0.00000 0.00766 0.00768 2.08989 R14 3.90186 -0.00066 0.00000 0.03378 0.03364 3.93550 R15 4.13458 0.00274 0.00000 0.04821 0.04821 4.18278 R16 4.12604 0.00375 0.00000 0.06642 0.06604 4.19208 R17 3.57775 0.00804 0.00000 0.13155 0.13199 3.70974 R18 2.07260 -0.00028 0.00000 0.00029 0.00029 2.07289 R19 2.08232 0.00071 0.00000 0.00254 0.00263 2.08495 R20 2.61595 0.00018 0.00000 -0.00011 -0.00011 2.61584 R21 2.07386 -0.00044 0.00000 0.00042 0.00042 2.07428 R22 2.08299 0.00134 0.00000 0.00444 0.00455 2.08754 A1 2.05808 -0.00010 0.00000 0.00147 0.00146 2.05953 A2 2.07376 0.00001 0.00000 0.00238 0.00235 2.07611 A3 2.14147 0.00008 0.00000 -0.00542 -0.00545 2.13602 A4 2.05972 -0.00016 0.00000 0.00064 0.00072 2.06044 A5 2.13758 0.00034 0.00000 -0.00108 -0.00127 2.13631 A6 2.07567 -0.00020 0.00000 -0.00018 -0.00008 2.07559 A7 2.08359 0.00029 0.00000 0.00383 0.00369 2.08728 A8 2.14219 -0.00100 0.00000 -0.00682 -0.00669 2.13550 A9 1.81512 -0.00110 0.00000 -0.00077 -0.00065 1.81447 A10 2.30218 -0.00100 0.00000 -0.01029 -0.01047 2.29171 A11 1.99796 0.00042 0.00000 -0.00207 -0.00216 1.99580 A12 1.83885 -0.00081 0.00000 -0.02115 -0.02104 1.81781 A13 1.64982 -0.00068 0.00000 -0.00623 -0.00629 1.64352 A14 2.08010 0.00021 0.00000 -0.00078 -0.00086 2.07924 A15 2.13686 -0.00109 0.00000 -0.01200 -0.01192 2.12494 A16 1.82325 -0.00113 0.00000 -0.00435 -0.00404 1.81922 A17 2.31634 -0.00069 0.00000 0.00161 0.00095 2.31729 A18 1.99304 0.00069 0.00000 0.01183 0.01183 2.00487 A19 1.82101 -0.00036 0.00000 -0.00968 -0.00983 1.81118 A20 1.62755 -0.00089 0.00000 -0.02772 -0.02762 1.59994 A21 1.68745 -0.00088 0.00000 -0.01110 -0.01099 1.67646 A22 1.93668 0.00011 0.00000 0.00539 0.00550 1.94218 A23 2.16125 -0.00109 0.00000 -0.01522 -0.01541 2.14584 A24 1.76894 -0.00024 0.00000 0.00530 0.00579 1.77472 A25 2.03621 0.00013 0.00000 0.01961 0.01947 2.05568 A26 2.11689 0.00024 0.00000 -0.00109 -0.00128 2.11561 A27 2.07279 -0.00082 0.00000 -0.03130 -0.03174 2.04105 A28 1.93991 0.00007 0.00000 -0.01288 -0.01307 1.92685 A29 1.70527 -0.00094 0.00000 -0.01426 -0.01417 1.69111 A30 1.75883 -0.00032 0.00000 -0.01906 -0.01914 1.73969 A31 2.18297 -0.00067 0.00000 -0.00974 -0.01027 2.17270 A32 2.11206 -0.00006 0.00000 -0.00325 -0.00367 2.10840 A33 2.05132 0.00078 0.00000 0.03511 0.03533 2.08665 A34 2.04059 -0.00096 0.00000 -0.02411 -0.02413 2.01646 D1 -0.01179 0.00018 0.00000 0.00876 0.00873 -0.00306 D2 -2.99848 0.00037 0.00000 0.01343 0.01343 -2.98506 D3 2.97727 0.00006 0.00000 -0.00304 -0.00311 2.97416 D4 -0.00942 0.00025 0.00000 0.00163 0.00159 -0.00783 D5 0.03824 0.00051 0.00000 0.00235 0.00237 0.04062 D6 -2.71949 0.00129 0.00000 0.01842 0.01842 -2.70107 D7 2.07986 -0.00120 0.00000 -0.02314 -0.02293 2.05694 D8 2.28673 -0.00180 0.00000 -0.01867 -0.01895 2.26778 D9 -2.94951 0.00064 0.00000 0.01433 0.01440 -2.93511 D10 0.57594 0.00142 0.00000 0.03040 0.03045 0.60639 D11 -0.90789 -0.00107 0.00000 -0.01116 -0.01090 -0.91879 D12 -0.70102 -0.00167 0.00000 -0.00669 -0.00692 -0.70795 D13 2.96442 -0.00063 0.00000 -0.00629 -0.00629 2.95813 D14 -0.60232 -0.00098 0.00000 -0.00603 -0.00604 -0.60836 D15 0.94143 0.00056 0.00000 0.00973 0.00965 0.95108 D16 0.74505 0.00174 0.00000 0.04682 0.04669 0.79175 D17 -0.02092 -0.00045 0.00000 -0.00165 -0.00162 -0.02254 D18 2.69553 -0.00080 0.00000 -0.00139 -0.00137 2.69416 D19 -2.04391 0.00074 0.00000 0.01437 0.01432 -2.02959 D20 -2.24029 0.00192 0.00000 0.05146 0.05137 -2.18892 D21 -1.43112 0.00095 0.00000 0.00937 0.00930 -1.42183 D22 0.78927 0.00077 0.00000 0.00414 0.00394 0.79322 D23 0.77425 0.00030 0.00000 0.00257 0.00266 0.77690 D24 2.99464 0.00012 0.00000 -0.00267 -0.00270 2.99195 D25 -0.82095 -0.00029 0.00000 -0.01347 -0.01344 -0.83439 D26 1.40566 -0.00089 0.00000 -0.03175 -0.03164 1.37402 D27 -3.01742 0.00022 0.00000 -0.00552 -0.00561 -3.02303 D28 -0.79081 -0.00038 0.00000 -0.02380 -0.02381 -0.81462 D29 0.01455 -0.00017 0.00000 0.00637 0.00634 0.02089 D30 0.52488 -0.00047 0.00000 -0.00453 -0.00443 0.52045 D31 -1.96807 0.00108 0.00000 0.03851 0.03830 -1.92977 D32 1.60337 0.00192 0.00000 0.02413 0.02378 1.62715 D33 -0.50220 0.00066 0.00000 0.01417 0.01406 -0.48814 D34 0.00814 0.00036 0.00000 0.00327 0.00329 0.01142 D35 -2.48482 0.00192 0.00000 0.04631 0.04602 -2.43880 D36 1.08662 0.00275 0.00000 0.03193 0.03149 1.11812 D37 1.97374 -0.00111 0.00000 -0.00491 -0.00481 1.96893 D38 2.48407 -0.00141 0.00000 -0.01580 -0.01559 2.46848 D39 -0.00888 0.00014 0.00000 0.02723 0.02715 0.01826 D40 -2.72063 0.00098 0.00000 0.01286 0.01262 -2.70801 D41 -1.53692 -0.00250 0.00000 -0.04058 -0.04004 -1.57696 D42 -1.02658 -0.00280 0.00000 -0.05148 -0.05081 -1.07740 D43 2.76365 -0.00125 0.00000 -0.00844 -0.00808 2.75557 D44 0.05190 -0.00041 0.00000 -0.02282 -0.02261 0.02930 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.081236 0.001800 NO RMS Displacement 0.019876 0.001200 NO Predicted change in Energy=-4.219008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148538 -0.254231 0.191243 2 1 0 0.082435 -0.158740 1.288281 3 6 0 1.413931 -0.239551 -0.391588 4 1 0 2.289082 -0.130223 0.271014 5 6 0 -1.011486 -0.191443 -0.556705 6 1 0 -1.971898 -0.009861 -0.054410 7 1 0 -1.099603 -0.662485 -1.548800 8 6 0 1.598447 -0.170289 -1.759389 9 1 0 2.608118 0.013293 -2.154805 10 1 0 0.904714 -0.662898 -2.465882 11 1 0 -1.034487 2.238060 -1.015851 12 6 0 -0.739431 1.502167 -1.773909 13 1 0 -1.539581 1.016424 -2.357948 14 6 0 0.525473 1.518929 -2.335929 15 1 0 1.270259 2.261599 -2.021936 16 1 0 0.682269 1.081640 -3.338182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103168 0.000000 3 C 1.393244 2.145081 0.000000 4 H 2.145617 2.430007 1.103124 0.000000 5 C 1.381675 2.145159 2.431508 3.403324 0.000000 6 H 2.148560 2.458713 3.410321 4.275083 1.098938 7 H 2.179972 3.114483 2.799262 3.883067 1.101770 8 C 2.431923 3.403927 1.381927 2.145022 2.873786 9 H 3.409552 4.273583 2.144515 2.450913 3.961991 10 H 2.792692 3.876088 2.177435 3.113008 2.745732 11 H 3.011335 3.507305 3.538787 4.279124 2.472616 12 C 2.781231 3.579258 3.095378 4.002287 2.103310 13 H 3.310994 4.160160 3.763945 4.783817 2.232107 14 C 3.110109 4.018178 2.768045 3.553333 2.907448 15 H 3.533528 4.269251 2.989051 3.466472 3.656594 16 H 3.811333 4.827266 3.311086 4.132402 3.496592 6 7 8 9 10 6 H 0.000000 7 H 1.849329 0.000000 8 C 3.959805 2.750651 0.000000 9 H 5.038724 3.817213 1.099769 0.000000 10 H 3.810059 2.204161 1.105921 1.858922 0.000000 11 H 2.618446 2.949820 3.644905 4.417621 3.778710 12 C 2.600362 2.205928 2.874542 3.683465 2.805271 13 H 2.558602 1.914951 3.407900 4.272113 2.967549 14 C 3.712060 2.831786 2.082577 2.576268 2.218351 15 H 4.420664 3.793464 2.467937 2.619618 2.980502 16 H 4.361093 3.069027 2.213434 2.500128 1.963110 11 12 13 14 15 11 H 0.000000 12 C 1.096928 0.000000 13 H 1.883810 1.103308 0.000000 14 C 2.166387 1.384243 2.125428 0.000000 15 H 2.514879 2.162663 3.091694 1.097660 0.000000 16 H 3.110913 2.155231 2.429348 1.104679 1.862938 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 -1.357226 -0.595508 -0.237368 2 1 0 -2.086672 -1.052454 -0.927359 3 6 0 -1.240222 0.792812 -0.234620 4 1 0 -1.880139 1.368758 -0.924312 5 6 0 -0.474149 -1.413924 0.440419 6 1 0 -0.485774 -2.496898 0.254155 7 1 0 -0.018991 -1.122987 1.400672 8 6 0 -0.238145 1.450126 0.453496 9 1 0 -0.087851 2.526011 0.282107 10 1 0 0.146974 1.074833 1.419881 11 1 0 1.397352 -1.370973 -1.174967 12 6 0 1.416833 -0.795071 -0.241582 13 1 0 1.743233 -1.313648 0.675930 14 6 0 1.519976 0.585282 -0.252329 15 1 0 1.567683 1.138012 -1.199467 16 1 0 1.941783 1.107042 0.625260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4278434 3.8168807 2.3801164 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 124.8407448824 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= 9.048335 Diff= 0.471D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.666677 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.307924 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.261774 Diff=-0.462D-01 RMSDP= 0.269D-03. It= 5 PL= 0.598D-03 DiagD=F ESCF= 3.273864 Diff= 0.121D-01 RMSDP= 0.147D-03. It= 6 PL= 0.261D-03 DiagD=F ESCF= 3.273736 Diff=-0.128D-03 RMSDP= 0.172D-03. It= 7 PL= 0.853D-04 DiagD=F ESCF= 3.273619 Diff=-0.116D-03 RMSDP= 0.470D-04. It= 8 PL= 0.511D-04 DiagD=F ESCF= 3.273651 Diff= 0.320D-04 RMSDP= 0.355D-04. 3-point extrapolation. It= 9 PL= 0.322D-04 DiagD=F ESCF= 3.273645 Diff=-0.625D-05 RMSDP= 0.752D-04. It= 10 PL= 0.110D-03 DiagD=F ESCF= 3.273641 Diff=-0.456D-05 RMSDP= 0.433D-04. It= 11 PL= 0.384D-04 DiagD=F ESCF= 3.273649 Diff= 0.859D-05 RMSDP= 0.327D-04. It= 12 PL= 0.253D-04 DiagD=F ESCF= 3.273644 Diff=-0.530D-05 RMSDP= 0.755D-04. It= 13 PL= 0.463D-05 DiagD=F ESCF= 3.273626 Diff=-0.174D-04 RMSDP= 0.668D-05. 4-point extrapolation. It= 14 PL= 0.250D-05 DiagD=F ESCF= 3.273637 Diff= 0.105D-04 RMSDP= 0.511D-05. It= 15 PL= 0.368D-05 DiagD=F ESCF= 3.273637 Diff= 0.300D-06 RMSDP= 0.243D-04. It= 16 PL= 0.217D-05 DiagD=F ESCF= 3.273635 Diff=-0.221D-05 RMSDP= 0.294D-05. It= 17 PL= 0.143D-05 DiagD=F ESCF= 3.273637 Diff= 0.166D-05 RMSDP= 0.221D-05. 3-point extrapolation. It= 18 PL= 0.101D-05 DiagD=F ESCF= 3.273637 Diff=-0.243D-07 RMSDP= 0.496D-05. It= 19 PL= 0.382D-05 DiagD=F ESCF= 3.273637 Diff=-0.152D-07 RMSDP= 0.264D-05. It= 20 PL= 0.125D-05 DiagD=F ESCF= 3.273637 Diff= 0.292D-07 RMSDP= 0.200D-05. It= 21 PL= 0.904D-06 DiagD=F ESCF= 3.273637 Diff=-0.199D-07 RMSDP= 0.525D-05. It= 22 PL= 0.271D-06 DiagD=F ESCF= 3.273637 Diff=-0.815D-07 RMSDP= 0.261D-06. 4-point extrapolation. It= 23 PL= 0.171D-06 DiagD=F ESCF= 3.273637 Diff= 0.548D-07 RMSDP= 0.201D-06. It= 24 PL= 0.137D-06 DiagD=F ESCF= 3.273637 Diff= 0.192D-08 RMSDP= 0.629D-06. It= 25 PL= 0.705D-07 DiagD=F ESCF= 3.273637 Diff=-0.328D-08 RMSDP= 0.177D-07. Energy= 0.120306286590 NIter= 26. Dipole moment= 0.224142 -0.010702 0.052563 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001831813 0.001753001 0.000344655 2 1 0.000084288 0.000704894 -0.000094006 3 6 0.001301348 0.000747582 -0.000010446 4 1 -0.000222491 0.000598721 0.000116946 5 6 0.001983560 -0.002130844 0.000309184 6 1 -0.000004247 0.000781651 -0.000152880 7 1 0.001897600 -0.010176320 0.004170002 8 6 -0.001642661 -0.003826265 0.000382514 9 1 -0.000797025 0.000614584 -0.000754328 10 1 0.003553843 -0.007690323 0.004790038 11 1 0.000068809 -0.002056495 0.000750402 12 6 0.001350064 -0.000627819 -0.004249360 13 1 -0.004908810 0.011286627 -0.003425013 14 6 0.001959692 0.001125846 0.000377821 15 1 0.000620872 -0.001066253 0.001510804 16 1 -0.003413029 0.009961414 -0.004066335 ------------------------------------------------------------------- Cartesian Forces: Max 0.011286627 RMS 0.003482169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007147378 RMS 0.001417668 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.14714 -0.00074 0.00190 0.00860 0.00927 Eigenvalues --- 0.01298 0.01536 0.01740 0.02572 0.02639 Eigenvalues --- 0.03101 0.03629 0.03857 0.04385 0.04532 Eigenvalues --- 0.05593 0.05773 0.06801 0.07410 0.07698 Eigenvalues --- 0.08663 0.10071 0.11353 0.11708 0.12072 Eigenvalues --- 0.17125 0.20215 0.23190 0.24605 0.26065 Eigenvalues --- 0.28166 0.29698 0.32603 0.37558 0.37613 Eigenvalues --- 0.40254 0.41169 0.41874 0.42105 0.74480 Eigenvalues --- 0.78870 0.877931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00023 0.15081 -0.12158 -0.00010 -0.12171 R6 R7 R8 R9 R10 1 -0.00473 -0.03743 0.42628 0.02726 0.08743 R11 R12 R13 R14 R15 1 -0.02106 -0.00438 -0.05696 0.45751 0.05985 R16 R17 R18 R19 R20 1 0.08054 -0.08884 -0.00438 -0.03374 -0.15809 R21 R22 A1 A2 A3 1 -0.00635 -0.04267 -0.04625 0.01346 0.04072 A4 A5 A6 A7 A8 1 -0.05094 0.04405 0.01427 0.04211 -0.08989 A9 A10 A11 A12 A13 1 -0.04632 -0.04319 0.10514 0.02564 -0.04328 A14 A15 A16 A17 A18 1 0.04422 -0.02903 -0.04688 -0.06657 0.05534 A19 A20 A21 A22 A23 1 0.01889 -0.01841 -0.05764 0.01997 -0.06435 A24 A25 A26 A27 A28 1 -0.01084 -0.13896 0.01140 0.19993 -0.00613 A29 A30 A31 A32 A33 1 -0.05265 -0.00651 -0.07752 0.02015 0.14534 A34 D1 D2 D3 D4 1 -0.08263 -0.00558 -0.06041 0.05140 -0.00343 D5 D6 D7 D8 D9 1 0.03010 -0.16408 0.05112 -0.04837 -0.02205 D10 D11 D12 D13 D14 1 -0.21623 -0.00102 -0.10051 0.01734 0.22324 D15 D16 D17 D18 D19 1 0.00393 0.07244 -0.03226 0.17363 -0.04567 D20 D21 D22 D23 D24 1 0.02283 -0.01328 -0.02429 0.02459 0.01358 D25 D26 D27 D28 D29 1 0.02351 0.01497 -0.01345 -0.02199 0.00029 D30 D31 D32 D33 D34 1 -0.04369 0.06218 -0.14771 0.04945 0.00547 D35 D36 D37 D38 D39 1 0.11134 -0.09855 -0.05346 -0.09744 0.00843 D40 D41 D42 D43 D44 1 -0.20146 0.11300 0.06902 0.17489 -0.03500 RFO step: Lambda0=2.609505420D-06 Lambda=-1.22737779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.02206336 RMS(Int)= 0.00077390 Iteration 2 RMS(Cart)= 0.00053128 RMS(Int)= 0.00037342 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00037342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08469 -0.00004 0.00000 -0.00021 -0.00021 2.08447 R2 2.63285 0.00050 0.00000 -0.00100 -0.00098 2.63187 R3 2.61099 -0.00099 0.00000 -0.00089 -0.00104 2.60995 R4 2.08460 -0.00005 0.00000 -0.00120 -0.00120 2.08340 R5 2.61146 -0.00002 0.00000 0.00470 0.00488 2.61634 R6 2.07669 0.00006 0.00000 0.00063 0.00063 2.07732 R7 2.08204 0.00066 0.00000 0.00477 0.00473 2.08678 R8 3.97468 -0.00103 0.00000 0.02081 0.02073 3.99541 R9 4.21807 0.00133 0.00000 0.04907 0.04909 4.26716 R10 4.16860 0.00291 0.00000 0.04607 0.04556 4.21416 R11 3.61873 0.00715 0.00000 0.12566 0.12612 3.74485 R12 2.07826 -0.00036 0.00000 -0.00050 -0.00050 2.07777 R13 2.08989 -0.00181 0.00000 -0.01383 -0.01357 2.07632 R14 3.93550 -0.00126 0.00000 -0.00139 -0.00129 3.93421 R15 4.18278 0.00229 0.00000 0.10060 0.10048 4.28326 R16 4.19208 0.00246 0.00000 0.05683 0.05532 4.24740 R17 3.70974 0.00609 0.00000 0.13429 0.13586 3.84560 R18 2.07289 -0.00088 0.00000 0.00125 0.00125 2.07414 R19 2.08495 0.00051 0.00000 0.00184 0.00208 2.08703 R20 2.61584 -0.00021 0.00000 0.00203 0.00200 2.61785 R21 2.07428 0.00013 0.00000 0.00119 0.00119 2.07546 R22 2.08754 -0.00119 0.00000 -0.00976 -0.00971 2.07783 A1 2.05953 -0.00017 0.00000 0.00154 0.00167 2.06120 A2 2.07611 -0.00023 0.00000 -0.00034 -0.00020 2.07591 A3 2.13602 0.00042 0.00000 -0.00105 -0.00133 2.13468 A4 2.06044 -0.00016 0.00000 0.00180 0.00174 2.06218 A5 2.13631 -0.00007 0.00000 -0.00594 -0.00588 2.13042 A6 2.07559 0.00023 0.00000 0.00298 0.00294 2.07853 A7 2.08728 0.00002 0.00000 -0.00450 -0.00460 2.08268 A8 2.13550 -0.00087 0.00000 0.00205 0.00215 2.13765 A9 1.81447 -0.00121 0.00000 -0.00723 -0.00681 1.80766 A10 2.29171 -0.00056 0.00000 0.00316 0.00189 2.29359 A11 1.99580 0.00067 0.00000 0.00478 0.00472 2.00052 A12 1.81781 0.00001 0.00000 -0.00958 -0.00983 1.80797 A13 1.64352 -0.00104 0.00000 -0.03321 -0.03303 1.61049 A14 2.07924 0.00050 0.00000 0.00379 0.00351 2.08275 A15 2.12494 -0.00019 0.00000 0.01216 0.01267 2.13761 A16 1.81922 -0.00136 0.00000 -0.01033 -0.01026 1.80895 A17 2.31729 -0.00186 0.00000 -0.02399 -0.02430 2.29298 A18 2.00487 -0.00034 0.00000 -0.01706 -0.01725 1.98762 A19 1.81118 -0.00068 0.00000 -0.01821 -0.01798 1.79319 A20 1.59994 -0.00003 0.00000 0.00045 0.00034 1.60028 A21 1.67646 -0.00113 0.00000 -0.00988 -0.00982 1.66664 A22 1.94218 0.00029 0.00000 -0.01625 -0.01655 1.92564 A23 2.14584 -0.00082 0.00000 -0.00663 -0.00688 2.13896 A24 1.77472 -0.00005 0.00000 -0.01702 -0.01726 1.75746 A25 2.05568 -0.00208 0.00000 -0.04021 -0.04021 2.01547 A26 2.11561 -0.00016 0.00000 -0.00521 -0.00554 2.11007 A27 2.04105 0.00210 0.00000 0.04867 0.04902 2.09007 A28 1.92685 0.00018 0.00000 0.00992 0.01016 1.93701 A29 1.69111 -0.00085 0.00000 -0.01113 -0.01107 1.68004 A30 1.73969 0.00013 0.00000 0.01546 0.01592 1.75561 A31 2.17270 -0.00132 0.00000 -0.02007 -0.02003 2.15267 A32 2.10840 0.00045 0.00000 0.00033 0.00008 2.10848 A33 2.08665 -0.00193 0.00000 -0.04509 -0.04583 2.04082 A34 2.01646 0.00102 0.00000 0.02556 0.02517 2.04163 D1 -0.00306 -0.00022 0.00000 -0.00912 -0.00913 -0.01220 D2 -2.98506 -0.00021 0.00000 -0.00099 -0.00091 -2.98597 D3 2.97416 -0.00012 0.00000 -0.00808 -0.00819 2.96597 D4 -0.00783 -0.00012 0.00000 0.00004 0.00002 -0.00781 D5 0.04062 0.00039 0.00000 0.00365 0.00357 0.04419 D6 -2.70107 0.00077 0.00000 -0.00428 -0.00421 -2.70528 D7 2.05694 -0.00049 0.00000 -0.01642 -0.01635 2.04058 D8 2.26778 -0.00238 0.00000 -0.06292 -0.06293 2.20485 D9 -2.93511 0.00029 0.00000 0.00244 0.00246 -2.93265 D10 0.60639 0.00068 0.00000 -0.00549 -0.00532 0.60107 D11 -0.91879 -0.00058 0.00000 -0.01763 -0.01747 -0.93626 D12 -0.70795 -0.00247 0.00000 -0.06413 -0.06404 -0.77199 D13 2.95813 -0.00063 0.00000 -0.01467 -0.01484 2.94329 D14 -0.60836 -0.00077 0.00000 -0.02177 -0.02189 -0.63025 D15 0.95108 0.00096 0.00000 0.01390 0.01342 0.96450 D16 0.79175 0.00108 0.00000 0.01000 0.01020 0.80195 D17 -0.02254 -0.00059 0.00000 -0.00637 -0.00643 -0.02896 D18 2.69416 -0.00073 0.00000 -0.01347 -0.01348 2.68068 D19 -2.02959 0.00100 0.00000 0.02221 0.02183 -2.00776 D20 -2.18892 0.00112 0.00000 0.01830 0.01861 -2.17030 D21 -1.42183 0.00092 0.00000 0.03287 0.03266 -1.38917 D22 0.79322 0.00021 0.00000 0.01435 0.01424 0.80746 D23 0.77690 0.00035 0.00000 0.01948 0.01947 0.79637 D24 2.99195 -0.00036 0.00000 0.00095 0.00105 2.99300 D25 -0.83439 -0.00095 0.00000 -0.01272 -0.01240 -0.84679 D26 1.37402 -0.00082 0.00000 -0.01426 -0.01415 1.35987 D27 -3.02303 -0.00054 0.00000 -0.00323 -0.00318 -3.02621 D28 -0.81462 -0.00041 0.00000 -0.00477 -0.00493 -0.81955 D29 0.02089 0.00046 0.00000 -0.00069 -0.00067 0.02022 D30 0.52045 -0.00027 0.00000 -0.00664 -0.00640 0.51405 D31 -1.92977 0.00115 0.00000 0.00603 0.00596 -1.92381 D32 1.62715 0.00220 0.00000 0.05322 0.05234 1.67948 D33 -0.48814 0.00061 0.00000 0.00622 0.00613 -0.48201 D34 0.01142 -0.00012 0.00000 0.00027 0.00040 0.01182 D35 -2.43880 0.00130 0.00000 0.01295 0.01276 -2.42604 D36 1.11812 0.00234 0.00000 0.06013 0.05914 1.17725 D37 1.96893 -0.00094 0.00000 -0.03048 -0.03028 1.93865 D38 2.46848 -0.00166 0.00000 -0.03643 -0.03601 2.43247 D39 0.01826 -0.00024 0.00000 -0.02376 -0.02365 -0.00539 D40 -2.70801 0.00080 0.00000 0.02343 0.02273 -2.68528 D41 -1.57696 -0.00179 0.00000 -0.03044 -0.03000 -1.60696 D42 -1.07740 -0.00251 0.00000 -0.03639 -0.03573 -1.11313 D43 2.75557 -0.00110 0.00000 -0.02371 -0.02337 2.73220 D44 0.02930 -0.00005 0.00000 0.02348 0.02301 0.05230 Item Value Threshold Converged? Maximum Force 0.007147 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.092968 0.001800 NO RMS Displacement 0.022068 0.001200 NO Predicted change in Energy=-3.793703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147693 -0.249477 0.189928 2 1 0 0.072768 -0.140197 1.284997 3 6 0 1.415953 -0.235658 -0.385409 4 1 0 2.286707 -0.104415 0.277951 5 6 0 -1.006732 -0.203656 -0.566845 6 1 0 -1.969417 -0.017894 -0.069727 7 1 0 -1.085852 -0.685092 -1.557492 8 6 0 1.600488 -0.184100 -1.756596 9 1 0 2.604865 0.013730 -2.157852 10 1 0 0.933404 -0.699284 -2.461444 11 1 0 -1.016068 2.230784 -1.005510 12 6 0 -0.736522 1.506050 -1.780956 13 1 0 -1.577700 1.065620 -2.345011 14 6 0 0.534321 1.508857 -2.332335 15 1 0 1.286645 2.240251 -2.007825 16 1 0 0.636224 1.106873 -3.350671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103056 0.000000 3 C 1.392726 2.145580 0.000000 4 H 2.145733 2.432477 1.102490 0.000000 5 C 1.381124 2.144450 2.429680 3.401510 0.000000 6 H 2.145509 2.453723 3.407023 4.271177 1.099271 7 H 2.182859 3.117540 2.799071 3.883322 1.104275 8 C 2.429782 3.403989 1.384509 2.148634 2.865918 9 H 3.408671 4.276495 2.148781 2.459333 3.952491 10 H 2.801686 3.884468 2.181221 3.112810 2.756679 11 H 2.989166 3.471821 3.518891 4.243672 2.473664 12 C 2.783540 3.572835 3.100685 3.996574 2.114279 13 H 3.336522 4.165933 3.807273 4.814827 2.258084 14 C 3.098876 4.002186 2.758827 3.533708 2.902499 15 H 3.510851 4.240602 2.962951 3.423792 3.648107 16 H 3.822852 4.833434 3.347111 4.166319 3.488048 6 7 8 9 10 6 H 0.000000 7 H 1.854531 0.000000 8 C 3.951882 2.739901 0.000000 9 H 5.028450 3.803968 1.099507 0.000000 10 H 3.822430 2.212402 1.098739 1.842373 0.000000 11 H 2.615554 2.968483 3.638979 4.399361 3.808607 12 C 2.602065 2.230038 2.884236 3.678849 2.848721 13 H 2.550365 1.981690 3.465388 4.316868 3.071496 14 C 3.703926 2.835269 2.081896 2.559882 2.247626 15 H 4.411052 3.793306 2.457456 2.591834 2.995232 16 H 4.338094 3.064665 2.266604 2.548201 2.035005 11 12 13 14 15 11 H 0.000000 12 C 1.097590 0.000000 13 H 1.862069 1.104408 0.000000 14 C 2.164567 1.385304 2.158067 0.000000 15 H 2.511417 2.164191 3.114149 1.098287 0.000000 16 H 3.081076 2.123153 2.431977 1.099538 1.873721 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 -1.331261 -0.641923 -0.241744 2 1 0 -2.033199 -1.129442 -0.939125 3 6 0 -1.266422 0.749293 -0.242044 4 1 0 -1.910714 1.299936 -0.947143 5 6 0 -0.427420 -1.422875 0.451572 6 1 0 -0.396768 -2.505684 0.264540 7 1 0 0.008421 -1.110206 1.416820 8 6 0 -0.294636 1.439947 0.461868 9 1 0 -0.164954 2.517378 0.285121 10 1 0 0.080138 1.100936 1.437494 11 1 0 1.425140 -1.312488 -1.183926 12 6 0 1.450364 -0.745134 -0.244683 13 1 0 1.819785 -1.300106 0.635800 14 6 0 1.490208 0.639583 -0.250902 15 1 0 1.502438 1.197706 -1.196726 16 1 0 1.944716 1.128625 0.622737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4221466 3.8091068 2.3847787 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 124.7593643669 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= 8.994508 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.593838 Diff=-0.540D+01 RMSDP= 0.590D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.230685 Diff=-0.363D+00 RMSDP= 0.252D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.183217 Diff=-0.475D-01 RMSDP= 0.268D-03. It= 5 PL= 0.597D-03 DiagD=F ESCF= 3.195585 Diff= 0.124D-01 RMSDP= 0.131D-03. It= 6 PL= 0.288D-03 DiagD=F ESCF= 3.195473 Diff=-0.112D-03 RMSDP= 0.132D-03. It= 7 PL= 0.770D-04 DiagD=F ESCF= 3.195398 Diff=-0.748D-04 RMSDP= 0.278D-04. It= 8 PL= 0.452D-04 DiagD=F ESCF= 3.195424 Diff= 0.260D-04 RMSDP= 0.208D-04. 3-point extrapolation. It= 9 PL= 0.280D-04 DiagD=F ESCF= 3.195422 Diff=-0.214D-05 RMSDP= 0.411D-04. It= 10 PL= 0.934D-04 DiagD=F ESCF= 3.195420 Diff=-0.188D-05 RMSDP= 0.260D-04. It= 11 PL= 0.343D-04 DiagD=F ESCF= 3.195424 Diff= 0.345D-05 RMSDP= 0.195D-04. It= 12 PL= 0.221D-04 DiagD=F ESCF= 3.195422 Diff=-0.188D-05 RMSDP= 0.415D-04. It= 13 PL= 0.304D-05 DiagD=F ESCF= 3.195417 Diff=-0.539D-05 RMSDP= 0.471D-05. 4-point extrapolation. It= 14 PL= 0.179D-05 DiagD=F ESCF= 3.195420 Diff= 0.301D-05 RMSDP= 0.360D-05. It= 15 PL= 0.317D-05 DiagD=F ESCF= 3.195420 Diff=-0.626D-07 RMSDP= 0.154D-04. It= 16 PL= 0.204D-05 DiagD=F ESCF= 3.195419 Diff=-0.828D-06 RMSDP= 0.217D-05. It= 17 PL= 0.116D-05 DiagD=F ESCF= 3.195419 Diff= 0.770D-06 RMSDP= 0.163D-05. 3-point extrapolation. It= 18 PL= 0.738D-06 DiagD=F ESCF= 3.195419 Diff=-0.132D-07 RMSDP= 0.351D-05. It= 19 PL= 0.269D-05 DiagD=F ESCF= 3.195419 Diff=-0.913D-08 RMSDP= 0.197D-05. It= 20 PL= 0.915D-06 DiagD=F ESCF= 3.195419 Diff= 0.173D-07 RMSDP= 0.149D-05. It= 21 PL= 0.624D-06 DiagD=F ESCF= 3.195419 Diff=-0.111D-07 RMSDP= 0.372D-05. It= 22 PL= 0.240D-06 DiagD=F ESCF= 3.195419 Diff=-0.415D-07 RMSDP= 0.240D-06. 4-point extrapolation. It= 23 PL= 0.147D-06 DiagD=F ESCF= 3.195419 Diff= 0.269D-07 RMSDP= 0.184D-06. It= 24 PL= 0.123D-06 DiagD=F ESCF= 3.195419 Diff= 0.114D-08 RMSDP= 0.782D-06. It= 25 PL= 0.106D-06 DiagD=F ESCF= 3.195419 Diff=-0.301D-08 RMSDP= 0.632D-07. Energy= 0.117431802555 NIter= 26. Dipole moment= 0.229853 -0.005355 0.046900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749801 0.001088944 0.000633048 2 1 0.000157002 0.000666050 -0.000011826 3 6 0.000643895 0.000943913 -0.002316193 4 1 0.000053631 0.000388547 -0.000002578 5 6 0.000220826 -0.000724126 -0.002585241 6 1 -0.000105791 0.000273373 -0.000644710 7 1 0.001922281 -0.007516429 0.005278219 8 6 0.000355745 0.000976285 0.001795763 9 1 0.000388902 0.000551476 0.000124341 10 1 -0.000816366 -0.007663350 0.002483907 11 1 0.000858444 -0.001449820 0.001585788 12 6 -0.001373026 -0.000551514 0.002905436 13 1 -0.000039268 0.008807424 -0.004150071 14 6 -0.003801876 -0.000119431 -0.000153616 15 1 0.000269171 -0.001913758 0.000723281 16 1 0.002016232 0.006242415 -0.005665550 ------------------------------------------------------------------- Cartesian Forces: Max 0.008807424 RMS 0.002814586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005892703 RMS 0.001314100 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- -0.14616 0.00080 0.00187 0.00889 0.00952 Eigenvalues --- 0.01315 0.01534 0.01754 0.02562 0.02696 Eigenvalues --- 0.03102 0.03751 0.03885 0.04397 0.04990 Eigenvalues --- 0.05587 0.05851 0.06903 0.07410 0.07650 Eigenvalues --- 0.08781 0.09983 0.11385 0.11696 0.12060 Eigenvalues --- 0.17117 0.20042 0.23169 0.24487 0.26066 Eigenvalues --- 0.28045 0.29749 0.32583 0.37559 0.37605 Eigenvalues --- 0.40253 0.41169 0.41875 0.42109 0.74476 Eigenvalues --- 0.78827 0.877661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00025 0.15079 -0.12139 -0.00003 -0.12197 R6 R7 R8 R9 R10 1 -0.00476 -0.03822 0.42146 0.02175 0.07911 R11 R12 R13 R14 R15 1 -0.03063 -0.00427 -0.05894 0.45712 0.05101 R16 R17 R18 R19 R20 1 0.08334 -0.10991 -0.00438 -0.03273 -0.15797 R21 R22 A1 A2 A3 1 -0.00656 -0.04566 -0.04610 0.01398 0.03997 A4 A5 A6 A7 A8 1 -0.05069 0.04396 0.01472 0.04153 -0.08747 A9 A10 A11 A12 A13 1 -0.04631 -0.04799 0.10301 0.02742 -0.03857 A14 A15 A16 A17 A18 1 0.04388 -0.03146 -0.04537 -0.05906 0.05831 A19 A20 A21 A22 A23 1 0.02061 -0.01986 -0.05773 0.02312 -0.06575 A24 A25 A26 A27 A28 1 -0.00792 -0.13818 0.01107 0.19698 -0.00843 A29 A30 A31 A32 A33 1 -0.05260 -0.01127 -0.07481 0.02306 0.15403 A34 D1 D2 D3 D4 1 -0.07969 -0.00468 -0.06094 0.05223 -0.00403 D5 D6 D7 D8 D9 1 0.03028 -0.16528 0.05275 -0.04174 -0.02173 D10 D11 D12 D13 D14 1 -0.21729 0.00074 -0.09374 0.01985 0.22755 D15 D16 D17 D18 D19 1 0.00427 0.06699 -0.03089 0.17681 -0.04647 D20 D21 D22 D23 D24 1 0.01624 -0.01526 -0.02417 0.02283 0.01392 D25 D26 D27 D28 D29 1 0.02487 0.01852 -0.01348 -0.01983 -0.00096 D30 D31 D32 D33 D34 1 -0.04357 0.06085 -0.14832 0.04542 0.00281 D35 D36 D37 D38 D39 1 0.10723 -0.10194 -0.05233 -0.09494 0.00948 D40 D41 D42 D43 D44 1 -0.19969 0.11656 0.07395 0.17836 -0.03080 RFO step: Lambda0=3.128497685D-05 Lambda=-9.44706315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.02087959 RMS(Int)= 0.00048551 Iteration 2 RMS(Cart)= 0.00037514 RMS(Int)= 0.00018936 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08447 0.00004 0.00000 -0.00049 -0.00049 2.08398 R2 2.63187 0.00065 0.00000 0.00132 0.00127 2.63314 R3 2.60995 -0.00016 0.00000 0.00276 0.00280 2.61274 R4 2.08340 0.00009 0.00000 0.00023 0.00023 2.08364 R5 2.61634 -0.00180 0.00000 -0.00270 -0.00279 2.61355 R6 2.07732 -0.00015 0.00000 -0.00018 -0.00018 2.07714 R7 2.08678 -0.00132 0.00000 -0.00423 -0.00404 2.08274 R8 3.99541 -0.00285 0.00000 0.00300 0.00316 3.99857 R9 4.26716 0.00077 0.00000 0.08315 0.08300 4.35016 R10 4.21416 0.00203 0.00000 0.07151 0.07095 4.28511 R11 3.74485 0.00589 0.00000 0.15212 0.15266 3.89751 R12 2.07777 0.00041 0.00000 0.00027 0.00027 2.07804 R13 2.07632 0.00215 0.00000 0.01165 0.01176 2.08808 R14 3.93421 -0.00188 0.00000 0.02559 0.02556 3.95977 R15 4.28326 0.00011 0.00000 0.04572 0.04553 4.32879 R16 4.24740 0.00188 0.00000 0.06142 0.06102 4.30842 R17 3.84560 0.00496 0.00000 0.13344 0.13394 3.97954 R18 2.07414 -0.00006 0.00000 0.00100 0.00100 2.07514 R19 2.08703 -0.00129 0.00000 -0.00728 -0.00724 2.07979 R20 2.61785 -0.00027 0.00000 0.00008 0.00014 2.61798 R21 2.07546 -0.00088 0.00000 0.00028 0.00028 2.07574 R22 2.07783 0.00306 0.00000 0.00823 0.00840 2.08622 A1 2.06120 -0.00009 0.00000 0.00171 0.00173 2.06293 A2 2.07591 0.00020 0.00000 0.00250 0.00254 2.07845 A3 2.13468 -0.00009 0.00000 -0.00531 -0.00541 2.12927 A4 2.06218 -0.00016 0.00000 0.00205 0.00215 2.06433 A5 2.13042 0.00063 0.00000 -0.00412 -0.00435 2.12607 A6 2.07853 -0.00045 0.00000 0.00116 0.00126 2.07979 A7 2.08268 0.00056 0.00000 0.00393 0.00372 2.08639 A8 2.13765 -0.00109 0.00000 -0.00259 -0.00242 2.13523 A9 1.80766 -0.00150 0.00000 -0.00767 -0.00760 1.80006 A10 2.29359 -0.00188 0.00000 -0.01652 -0.01667 2.27692 A11 2.00052 0.00033 0.00000 -0.00502 -0.00502 1.99550 A12 1.80797 -0.00045 0.00000 -0.01774 -0.01766 1.79031 A13 1.61049 0.00015 0.00000 -0.00912 -0.00925 1.60125 A14 2.08275 0.00001 0.00000 -0.00012 -0.00021 2.08255 A15 2.13761 -0.00161 0.00000 -0.01693 -0.01676 2.12085 A16 1.80895 -0.00144 0.00000 -0.00544 -0.00513 1.80382 A17 2.29298 -0.00022 0.00000 0.00055 -0.00013 2.29286 A18 1.98762 0.00147 0.00000 0.01498 0.01492 2.00254 A19 1.79319 0.00052 0.00000 -0.00648 -0.00661 1.78658 A20 1.60028 -0.00091 0.00000 -0.02719 -0.02703 1.57324 A21 1.66664 -0.00105 0.00000 -0.01292 -0.01279 1.65385 A22 1.92564 0.00030 0.00000 0.00204 0.00203 1.92767 A23 2.13896 -0.00113 0.00000 -0.01546 -0.01569 2.12327 A24 1.75746 -0.00023 0.00000 -0.00023 0.00003 1.75749 A25 2.01547 0.00115 0.00000 0.01884 0.01873 2.03420 A26 2.11007 0.00054 0.00000 -0.00204 -0.00219 2.10787 A27 2.09007 -0.00208 0.00000 -0.02733 -0.02757 2.06250 A28 1.93701 0.00044 0.00000 -0.01005 -0.01025 1.92676 A29 1.68004 -0.00120 0.00000 -0.01594 -0.01589 1.66415 A30 1.75561 -0.00045 0.00000 -0.01845 -0.01851 1.73709 A31 2.15267 -0.00034 0.00000 -0.01008 -0.01074 2.14193 A32 2.10848 -0.00026 0.00000 -0.00664 -0.00702 2.10146 A33 2.04082 0.00229 0.00000 0.03913 0.03931 2.08012 A34 2.04163 -0.00189 0.00000 -0.02579 -0.02574 2.01589 D1 -0.01220 0.00029 0.00000 0.00965 0.00967 -0.00253 D2 -2.98597 0.00022 0.00000 0.01578 0.01586 -2.97011 D3 2.96597 0.00043 0.00000 0.00201 0.00200 2.96797 D4 -0.00781 0.00036 0.00000 0.00814 0.00820 0.00039 D5 0.04419 0.00036 0.00000 -0.00329 -0.00329 0.04090 D6 -2.70528 0.00088 0.00000 0.00884 0.00885 -2.69642 D7 2.04058 -0.00101 0.00000 -0.02916 -0.02905 2.01154 D8 2.20485 -0.00095 0.00000 -0.03535 -0.03537 2.16948 D9 -2.93265 0.00024 0.00000 0.00448 0.00453 -2.92813 D10 0.60107 0.00076 0.00000 0.01662 0.01667 0.61774 D11 -0.93626 -0.00112 0.00000 -0.02139 -0.02123 -0.95749 D12 -0.77199 -0.00106 0.00000 -0.02757 -0.02755 -0.79954 D13 2.94329 -0.00013 0.00000 -0.00270 -0.00275 2.94054 D14 -0.63025 -0.00011 0.00000 -0.00464 -0.00460 -0.63484 D15 0.96450 0.00025 0.00000 0.00939 0.00928 0.97378 D16 0.80195 0.00177 0.00000 0.04616 0.04604 0.84799 D17 -0.02896 -0.00023 0.00000 0.00341 0.00342 -0.02554 D18 2.68068 -0.00021 0.00000 0.00147 0.00158 2.68226 D19 -2.00776 0.00015 0.00000 0.01550 0.01546 -1.99230 D20 -2.17030 0.00167 0.00000 0.05227 0.05221 -2.11810 D21 -1.38917 0.00069 0.00000 0.02362 0.02355 -1.36562 D22 0.80746 0.00086 0.00000 0.01528 0.01516 0.82262 D23 0.79637 0.00041 0.00000 0.01620 0.01630 0.81268 D24 2.99300 0.00058 0.00000 0.00787 0.00792 3.00092 D25 -0.84679 -0.00013 0.00000 -0.01167 -0.01169 -0.85848 D26 1.35987 -0.00091 0.00000 -0.03241 -0.03234 1.32752 D27 -3.02621 0.00026 0.00000 -0.00617 -0.00626 -3.03247 D28 -0.81955 -0.00052 0.00000 -0.02691 -0.02692 -0.84647 D29 0.02022 -0.00038 0.00000 -0.00133 -0.00134 0.01889 D30 0.51405 -0.00027 0.00000 -0.01094 -0.01090 0.50315 D31 -1.92381 0.00103 0.00000 0.03212 0.03190 -1.89191 D32 1.67948 0.00117 0.00000 0.02267 0.02239 1.70188 D33 -0.48201 0.00025 0.00000 0.00764 0.00767 -0.47434 D34 0.01182 0.00036 0.00000 -0.00197 -0.00189 0.00993 D35 -2.42604 0.00166 0.00000 0.04109 0.04090 -2.38514 D36 1.17725 0.00180 0.00000 0.03164 0.03140 1.20865 D37 1.93865 -0.00121 0.00000 -0.01801 -0.01790 1.92075 D38 2.43247 -0.00109 0.00000 -0.02762 -0.02746 2.40502 D39 -0.00539 0.00020 0.00000 0.01544 0.01534 0.00995 D40 -2.68528 0.00035 0.00000 0.00599 0.00584 -2.67944 D41 -1.60696 -0.00207 0.00000 -0.04392 -0.04361 -1.65056 D42 -1.11313 -0.00196 0.00000 -0.05353 -0.05317 -1.16630 D43 2.73220 -0.00066 0.00000 -0.01047 -0.01037 2.72182 D44 0.05230 -0.00052 0.00000 -0.01992 -0.01988 0.03243 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.077690 0.001800 NO RMS Displacement 0.020873 0.001200 NO Predicted change in Energy=-3.063629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150721 -0.243048 0.191669 2 1 0 0.075766 -0.108527 1.283659 3 6 0 1.418018 -0.233057 -0.387478 4 1 0 2.291538 -0.088751 0.269708 5 6 0 -1.002992 -0.215054 -0.569749 6 1 0 -1.969163 -0.021305 -0.082760 7 1 0 -1.079494 -0.726203 -1.543189 8 6 0 1.592636 -0.194051 -1.758887 9 1 0 2.593595 0.004010 -2.168870 10 1 0 0.910163 -0.729286 -2.443504 11 1 0 -1.012640 2.213585 -0.982351 12 6 0 -0.741809 1.504032 -1.775477 13 1 0 -1.570050 1.096352 -2.374714 14 6 0 0.525911 1.515353 -2.334070 15 1 0 1.281810 2.230760 -1.982830 16 1 0 0.662767 1.147580 -3.365955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102795 0.000000 3 C 1.393396 2.147056 0.000000 4 H 2.147789 2.436829 1.102613 0.000000 5 C 1.382604 2.147135 2.427928 3.402142 0.000000 6 H 2.149043 2.460984 3.407446 4.275787 1.099175 7 H 2.180962 3.115641 2.795787 3.880309 1.102139 8 C 2.426147 3.400779 1.383031 2.148198 2.855131 9 H 3.405997 4.274586 2.147450 2.458965 3.942158 10 H 2.785196 3.869536 2.175179 3.111270 2.726821 11 H 2.960874 3.422226 3.499718 4.217344 2.463457 12 C 2.778230 3.553462 3.099818 3.990105 2.115953 13 H 3.367694 4.188572 3.826877 4.827971 2.302008 14 C 3.100338 3.990937 2.764418 3.531323 2.905973 15 H 3.482461 4.194849 2.938383 3.387271 3.633060 16 H 3.853924 4.851937 3.368663 4.171266 3.528497 6 7 8 9 10 6 H 0.000000 7 H 1.849661 0.000000 8 C 3.940261 2.733128 0.000000 9 H 5.017097 3.796876 1.099652 0.000000 10 H 3.790101 2.183875 1.104964 1.856634 0.000000 11 H 2.592090 2.993554 3.631415 4.392605 3.806918 12 C 2.588116 2.267585 2.886762 3.678280 2.857093 13 H 2.580989 2.062471 3.470874 4.309469 3.080446 14 C 3.695282 2.868343 2.095423 2.566469 2.279918 15 H 4.387583 3.809550 2.454887 2.591101 3.018644 16 H 4.367233 3.141499 2.290698 2.543396 2.105884 11 12 13 14 15 11 H 0.000000 12 C 1.098119 0.000000 13 H 1.870184 1.100577 0.000000 14 C 2.163749 1.385376 2.137818 0.000000 15 H 2.503149 2.160130 3.094117 1.098435 0.000000 16 H 3.102406 2.151630 2.443492 1.103981 1.862667 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 -1.325279 -0.646573 -0.250943 2 1 0 -2.005260 -1.138011 -0.966674 3 6 0 -1.267824 0.745632 -0.247006 4 1 0 -1.902371 1.296638 -0.960798 5 6 0 -0.426065 -1.418952 0.460703 6 1 0 -0.375589 -2.501191 0.275241 7 1 0 -0.025300 -1.106620 1.438735 8 6 0 -0.305920 1.433634 0.470051 9 1 0 -0.174758 2.511832 0.298236 10 1 0 0.046623 1.076015 1.454311 11 1 0 1.405825 -1.309620 -1.182722 12 6 0 1.451275 -0.742778 -0.243313 13 1 0 1.864878 -1.269895 0.629813 14 6 0 1.494642 0.641890 -0.252383 15 1 0 1.474651 1.192503 -1.202639 16 1 0 1.966329 1.171225 0.593838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4222935 3.7944907 2.3892173 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 124.6733498265 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= 8.900984 Diff= 0.456D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.522053 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.162988 Diff=-0.359D+00 RMSDP= 0.247D-02. It= 4 PL= 0.143D-02 DiagD=F ESCF= 3.116964 Diff=-0.460D-01 RMSDP= 0.267D-03. It= 5 PL= 0.593D-03 DiagD=F ESCF= 3.128995 Diff= 0.120D-01 RMSDP= 0.145D-03. It= 6 PL= 0.261D-03 DiagD=F ESCF= 3.128869 Diff=-0.126D-03 RMSDP= 0.168D-03. It= 7 PL= 0.800D-04 DiagD=F ESCF= 3.128758 Diff=-0.111D-03 RMSDP= 0.451D-04. It= 8 PL= 0.473D-04 DiagD=F ESCF= 3.128789 Diff= 0.311D-04 RMSDP= 0.341D-04. 3-point extrapolation. It= 9 PL= 0.296D-04 DiagD=F ESCF= 3.128783 Diff=-0.575D-05 RMSDP= 0.698D-04. It= 10 PL= 0.100D-03 DiagD=F ESCF= 3.128778 Diff=-0.460D-05 RMSDP= 0.420D-04. It= 11 PL= 0.357D-04 DiagD=F ESCF= 3.128787 Diff= 0.857D-05 RMSDP= 0.317D-04. It= 12 PL= 0.233D-04 DiagD=F ESCF= 3.128782 Diff=-0.498D-05 RMSDP= 0.711D-04. It= 13 PL= 0.418D-05 DiagD=F ESCF= 3.128766 Diff=-0.156D-04 RMSDP= 0.691D-05. 4-point extrapolation. It= 14 PL= 0.226D-05 DiagD=F ESCF= 3.128776 Diff= 0.916D-05 RMSDP= 0.529D-05. It= 15 PL= 0.352D-05 DiagD=F ESCF= 3.128776 Diff= 0.192D-06 RMSDP= 0.238D-04. It= 16 PL= 0.177D-05 DiagD=F ESCF= 3.128774 Diff=-0.211D-05 RMSDP= 0.289D-05. It= 17 PL= 0.129D-05 DiagD=F ESCF= 3.128775 Diff= 0.164D-05 RMSDP= 0.218D-05. 3-point extrapolation. It= 18 PL= 0.892D-06 DiagD=F ESCF= 3.128775 Diff=-0.235D-07 RMSDP= 0.487D-05. It= 19 PL= 0.335D-05 DiagD=F ESCF= 3.128775 Diff=-0.147D-07 RMSDP= 0.260D-05. It= 20 PL= 0.110D-05 DiagD=F ESCF= 3.128775 Diff= 0.283D-07 RMSDP= 0.197D-05. It= 21 PL= 0.784D-06 DiagD=F ESCF= 3.128775 Diff=-0.193D-07 RMSDP= 0.528D-05. It= 22 PL= 0.270D-06 DiagD=F ESCF= 3.128775 Diff=-0.817D-07 RMSDP= 0.228D-06. 4-point extrapolation. It= 23 PL= 0.157D-06 DiagD=F ESCF= 3.128775 Diff= 0.558D-07 RMSDP= 0.176D-06. It= 24 PL= 0.120D-06 DiagD=F ESCF= 3.128775 Diff= 0.176D-08 RMSDP= 0.445D-06. It= 25 PL= 0.331D-07 DiagD=F ESCF= 3.128775 Diff=-0.251D-08 RMSDP= 0.247D-07. Energy= 0.114982626379 NIter= 26. Dipole moment= 0.229405 -0.003903 0.044724 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001807635 0.001424891 -0.000266514 2 1 0.000089878 0.000364280 -0.000073073 3 6 0.000488699 0.001718917 -0.000641844 4 1 -0.000158842 0.000308985 0.000098035 5 6 0.000372160 0.000576944 -0.001585475 6 1 -0.000028155 0.000124447 -0.000035847 7 1 0.001951038 -0.005308266 0.003053765 8 6 -0.001820410 -0.001376301 -0.001675705 9 1 -0.000459248 0.000067572 -0.000457032 10 1 0.002143853 -0.003227467 0.003352873 11 1 0.000394587 -0.001977167 0.000880777 12 6 0.001913191 -0.001534702 -0.000883231 13 1 -0.003159865 0.005689905 -0.001788756 14 6 0.000581712 -0.000685742 -0.000156502 15 1 0.000609349 -0.001377739 0.001175805 16 1 -0.001110315 0.005211442 -0.000997276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005689905 RMS 0.001932859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004251114 RMS 0.000989307 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.14588 0.00080 0.00560 0.00885 0.00967 Eigenvalues --- 0.01293 0.01534 0.01767 0.02557 0.02682 Eigenvalues --- 0.03108 0.03745 0.03915 0.04384 0.04994 Eigenvalues --- 0.05584 0.05859 0.06897 0.07385 0.07644 Eigenvalues --- 0.08870 0.09926 0.11334 0.11669 0.12039 Eigenvalues --- 0.17113 0.19901 0.23137 0.24348 0.26019 Eigenvalues --- 0.27906 0.29807 0.32558 0.37553 0.37600 Eigenvalues --- 0.40253 0.41162 0.41873 0.42111 0.74482 Eigenvalues --- 0.78803 0.877441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00026 0.14999 -0.12153 -0.00004 -0.12204 R6 R7 R8 R9 R10 1 -0.00469 -0.04108 0.42110 0.02216 0.08584 R11 R12 R13 R14 R15 1 -0.03462 -0.00431 -0.05923 0.45546 0.05205 R16 R17 R18 R19 R20 1 0.08146 -0.10664 -0.00433 -0.03577 -0.15718 R21 R22 A1 A2 A3 1 -0.00648 -0.04421 -0.04518 0.01460 0.03885 A4 A5 A6 A7 A8 1 -0.05003 0.04283 0.01548 0.04136 -0.08875 A9 A10 A11 A12 A13 1 -0.04561 -0.04423 0.10575 0.02714 -0.04078 A14 A15 A16 A17 A18 1 0.04362 -0.03110 -0.04600 -0.06113 0.05956 A19 A20 A21 A22 A23 1 0.02041 -0.01956 -0.05789 0.02143 -0.06515 A24 A25 A26 A27 A28 1 -0.01139 -0.13772 0.01213 0.20207 -0.00704 A29 A30 A31 A32 A33 1 -0.05343 -0.01145 -0.07543 0.02124 0.15506 A34 D1 D2 D3 D4 1 -0.08325 -0.00475 -0.06091 0.05231 -0.00385 D5 D6 D7 D8 D9 1 0.02958 -0.16584 0.05134 -0.03987 -0.02234 D10 D11 D12 D13 D14 1 -0.21777 -0.00058 -0.09179 0.01964 0.22659 D15 D16 D17 D18 D19 1 0.00528 0.06628 -0.03071 0.17624 -0.04507 D20 D21 D22 D23 D24 1 0.01593 -0.01512 -0.02346 0.02312 0.01478 D25 D26 D27 D28 D29 1 0.02310 0.01663 -0.01468 -0.02115 -0.00010 D30 D31 D32 D33 D34 1 -0.04090 0.06221 -0.14874 0.04548 0.00468 D35 D36 D37 D38 D39 1 0.10780 -0.10316 -0.05237 -0.09317 0.00994 D40 D41 D42 D43 D44 1 -0.20101 0.11354 0.07274 0.17585 -0.03511 RFO step: Lambda0=1.202109461D-05 Lambda=-4.72510985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.02133456 RMS(Int)= 0.00045206 Iteration 2 RMS(Cart)= 0.00040523 RMS(Int)= 0.00015485 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00015485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08398 -0.00003 0.00000 -0.00082 -0.00082 2.08316 R2 2.63314 0.00063 0.00000 0.00208 0.00201 2.63515 R3 2.61274 -0.00137 0.00000 0.00024 0.00022 2.61296 R4 2.08364 -0.00003 0.00000 -0.00078 -0.00078 2.08286 R5 2.61355 -0.00025 0.00000 0.00315 0.00310 2.61665 R6 2.07714 0.00003 0.00000 -0.00013 -0.00013 2.07701 R7 2.08274 -0.00010 0.00000 0.00263 0.00278 2.08552 R8 3.99857 -0.00247 0.00000 0.00138 0.00153 4.00010 R9 4.35016 -0.00051 0.00000 0.05969 0.05946 4.40962 R10 4.28511 0.00118 0.00000 0.05480 0.05471 4.33982 R11 3.89751 0.00425 0.00000 0.14411 0.14424 4.04175 R12 2.07804 -0.00024 0.00000 -0.00029 -0.00029 2.07775 R13 2.08808 -0.00158 0.00000 -0.01241 -0.01238 2.07570 R14 3.95977 -0.00233 0.00000 0.01489 0.01503 3.97481 R15 4.32879 -0.00011 0.00000 0.08636 0.08601 4.41481 R16 4.30842 0.00074 0.00000 0.05384 0.05365 4.36208 R17 3.97954 0.00342 0.00000 0.13990 0.14023 4.11978 R18 2.07514 -0.00074 0.00000 0.00113 0.00113 2.07628 R19 2.07979 0.00154 0.00000 0.00652 0.00669 2.08648 R20 2.61798 -0.00066 0.00000 0.00017 0.00025 2.61823 R21 2.07574 -0.00010 0.00000 0.00121 0.00121 2.07695 R22 2.08622 -0.00071 0.00000 -0.01007 -0.00997 2.07625 A1 2.06293 -0.00014 0.00000 0.00215 0.00227 2.06520 A2 2.07845 -0.00010 0.00000 0.00316 0.00325 2.08170 A3 2.12927 0.00027 0.00000 -0.00609 -0.00633 2.12294 A4 2.06433 -0.00028 0.00000 0.00085 0.00096 2.06529 A5 2.12607 0.00032 0.00000 -0.00246 -0.00272 2.12335 A6 2.07979 -0.00001 0.00000 0.00146 0.00161 2.08140 A7 2.08639 0.00019 0.00000 0.00179 0.00165 2.08805 A8 2.13523 -0.00127 0.00000 -0.01136 -0.01122 2.12400 A9 1.80006 -0.00162 0.00000 -0.00910 -0.00901 1.79105 A10 2.27692 -0.00089 0.00000 -0.00747 -0.00794 2.26898 A11 1.99550 0.00093 0.00000 0.00662 0.00661 2.00211 A12 1.79031 0.00039 0.00000 -0.00942 -0.00948 1.78083 A13 1.60125 -0.00041 0.00000 -0.02019 -0.02016 1.58108 A14 2.08255 0.00052 0.00000 0.00116 0.00081 2.08336 A15 2.12085 -0.00038 0.00000 0.01471 0.01504 2.13589 A16 1.80382 -0.00176 0.00000 -0.01941 -0.01937 1.78445 A17 2.29286 -0.00186 0.00000 -0.02759 -0.02793 2.26493 A18 2.00254 -0.00011 0.00000 -0.01293 -0.01294 1.98960 A19 1.78658 -0.00003 0.00000 -0.00962 -0.00969 1.77689 A20 1.57324 0.00010 0.00000 -0.00953 -0.00971 1.56354 A21 1.65385 -0.00126 0.00000 -0.01750 -0.01742 1.63643 A22 1.92767 0.00079 0.00000 -0.00401 -0.00426 1.92342 A23 2.12327 -0.00096 0.00000 -0.01495 -0.01539 2.10788 A24 1.75749 0.00009 0.00000 -0.00936 -0.00945 1.74804 A25 2.03420 -0.00092 0.00000 -0.01242 -0.01237 2.02183 A26 2.10787 0.00004 0.00000 -0.00494 -0.00512 2.10275 A27 2.06250 0.00079 0.00000 0.01443 0.01450 2.07701 A28 1.92676 0.00012 0.00000 -0.00169 -0.00184 1.92492 A29 1.66415 -0.00079 0.00000 -0.01779 -0.01771 1.64644 A30 1.73709 0.00002 0.00000 0.00067 0.00054 1.73764 A31 2.14193 -0.00108 0.00000 -0.02386 -0.02391 2.11802 A32 2.10146 0.00037 0.00000 0.00136 0.00125 2.10271 A33 2.08012 -0.00094 0.00000 -0.01254 -0.01246 2.06767 A34 2.01589 0.00037 0.00000 0.00299 0.00279 2.01868 D1 -0.00253 -0.00004 0.00000 -0.00087 -0.00097 -0.00349 D2 -2.97011 -0.00028 0.00000 -0.00006 -0.00011 -2.97022 D3 2.96797 0.00019 0.00000 -0.00581 -0.00599 2.96198 D4 0.00039 -0.00005 0.00000 -0.00500 -0.00514 -0.00475 D5 0.04090 0.00023 0.00000 -0.00560 -0.00563 0.03526 D6 -2.69642 0.00045 0.00000 0.00146 0.00134 -2.69508 D7 2.01154 -0.00034 0.00000 -0.02299 -0.02304 1.98850 D8 2.16948 -0.00131 0.00000 -0.04807 -0.04802 2.12146 D9 -2.92813 0.00000 0.00000 -0.00051 -0.00046 -2.92858 D10 0.61774 0.00022 0.00000 0.00655 0.00652 0.62426 D11 -0.95749 -0.00057 0.00000 -0.01790 -0.01787 -0.97535 D12 -0.79954 -0.00154 0.00000 -0.04298 -0.04285 -0.84239 D13 2.94054 -0.00019 0.00000 -0.00312 -0.00309 2.93745 D14 -0.63484 -0.00012 0.00000 0.00152 0.00158 -0.63326 D15 0.97378 0.00083 0.00000 0.02206 0.02206 0.99584 D16 0.84799 0.00109 0.00000 0.04397 0.04346 0.89145 D17 -0.02554 -0.00041 0.00000 -0.00223 -0.00216 -0.02771 D18 2.68226 -0.00035 0.00000 0.00241 0.00251 2.68477 D19 -1.99230 0.00061 0.00000 0.02294 0.02299 -1.96931 D20 -2.11810 0.00086 0.00000 0.04486 0.04439 -2.07371 D21 -1.36562 0.00078 0.00000 0.02705 0.02702 -1.33860 D22 0.82262 0.00047 0.00000 0.01096 0.01101 0.83364 D23 0.81268 0.00047 0.00000 0.02096 0.02098 0.83366 D24 3.00092 0.00016 0.00000 0.00487 0.00497 3.00589 D25 -0.85848 -0.00057 0.00000 -0.02354 -0.02358 -0.88206 D26 1.32752 -0.00052 0.00000 -0.03192 -0.03191 1.29561 D27 -3.03247 -0.00038 0.00000 -0.01227 -0.01240 -3.04487 D28 -0.84647 -0.00033 0.00000 -0.02065 -0.02073 -0.86720 D29 0.01889 0.00024 0.00000 0.00859 0.00856 0.02745 D30 0.50315 -0.00027 0.00000 -0.00057 -0.00061 0.50255 D31 -1.89191 0.00095 0.00000 0.03229 0.03226 -1.85965 D32 1.70188 0.00134 0.00000 0.05199 0.05195 1.75383 D33 -0.47434 0.00050 0.00000 0.01655 0.01661 -0.45773 D34 0.00993 -0.00001 0.00000 0.00739 0.00744 0.01737 D35 -2.38514 0.00122 0.00000 0.04025 0.04031 -2.34483 D36 1.20865 0.00161 0.00000 0.05995 0.06000 1.26865 D37 1.92075 -0.00079 0.00000 -0.02031 -0.02025 1.90050 D38 2.40502 -0.00129 0.00000 -0.02948 -0.02942 2.37560 D39 0.00995 -0.00007 0.00000 0.00338 0.00345 0.01340 D40 -2.67944 0.00032 0.00000 0.02308 0.02314 -2.65630 D41 -1.65056 -0.00123 0.00000 -0.03082 -0.03086 -1.68142 D42 -1.16630 -0.00173 0.00000 -0.03999 -0.04003 -1.20632 D43 2.72182 -0.00051 0.00000 -0.00713 -0.00716 2.71466 D44 0.03243 -0.00012 0.00000 0.01257 0.01253 0.04496 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.086028 0.001800 NO RMS Displacement 0.021361 0.001200 NO Predicted change in Energy=-1.876689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149049 -0.231836 0.192598 2 1 0 0.071051 -0.074700 1.280910 3 6 0 1.416954 -0.224528 -0.387815 4 1 0 2.289852 -0.058595 0.264384 5 6 0 -1.000424 -0.223156 -0.575871 6 1 0 -1.971284 -0.027161 -0.099373 7 1 0 -1.058808 -0.760681 -1.537960 8 6 0 1.587161 -0.213820 -1.761945 9 1 0 2.584177 -0.014094 -2.180237 10 1 0 0.918630 -0.759257 -2.441710 11 1 0 -1.002064 2.193990 -0.963584 12 6 0 -0.741549 1.501370 -1.775736 13 1 0 -1.586547 1.131964 -2.382856 14 6 0 0.528642 1.513078 -2.329008 15 1 0 1.293942 2.206713 -1.953300 16 1 0 0.647997 1.193104 -3.373291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102360 0.000000 3 C 1.394459 2.149080 0.000000 4 H 2.149001 2.440627 1.102201 0.000000 5 C 1.382718 2.148891 2.424682 3.399857 0.000000 6 H 2.150105 2.465477 3.406217 4.276750 1.099106 7 H 2.175644 3.113387 2.782030 3.867156 1.103611 8 C 2.426670 3.402485 1.384672 2.150320 2.846481 9 H 3.406994 4.277735 2.149295 2.462677 3.932818 10 H 2.794638 3.878776 2.180079 3.113538 2.729748 11 H 2.923432 3.366940 3.468773 4.173578 2.448044 12 C 2.769748 3.533751 3.092601 3.973030 2.116762 13 H 3.391933 4.198434 3.852438 4.842704 2.333470 14 C 3.089872 3.970130 2.752563 3.506807 2.902764 15 H 3.444152 4.142514 2.894271 3.322887 3.614649 16 H 3.872334 4.858166 3.393235 4.182716 3.542406 6 7 8 9 10 6 H 0.000000 7 H 1.854777 0.000000 8 C 3.932113 2.711158 0.000000 9 H 5.008232 3.773758 1.099500 0.000000 10 H 3.791320 2.174172 1.098415 1.843281 0.000000 11 H 2.572890 3.010517 3.624778 4.383720 3.820417 12 C 2.580474 2.296533 2.892223 3.677051 2.882733 13 H 2.589572 2.138800 3.502725 4.330062 3.139441 14 C 3.686900 2.883701 2.103378 2.565076 2.308311 15 H 4.369089 3.809642 2.445725 2.578409 3.029255 16 H 4.366717 3.177876 2.336215 2.574781 2.180092 11 12 13 14 15 11 H 0.000000 12 C 1.098718 0.000000 13 H 1.866508 1.104118 0.000000 14 C 2.161269 1.385507 2.149923 0.000000 15 H 2.500268 2.161541 3.104323 1.099077 0.000000 16 H 3.087258 2.139637 2.444971 1.098707 1.860383 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 -1.307784 -0.669417 -0.259302 2 1 0 -1.962430 -1.174541 -0.988334 3 6 0 -1.272733 0.724598 -0.256120 4 1 0 -1.898416 1.265244 -0.984866 5 6 0 -0.405098 -1.419263 0.471996 6 1 0 -0.327672 -2.501204 0.294673 7 1 0 -0.039253 -1.086058 1.458449 8 6 0 -0.335979 1.426354 0.483709 9 1 0 -0.213276 2.505685 0.313744 10 1 0 0.008071 1.087567 1.470303 11 1 0 1.397153 -1.288200 -1.179559 12 6 0 1.461433 -0.720494 -0.241071 13 1 0 1.918105 -1.251635 0.612402 14 6 0 1.479180 0.664802 -0.257531 15 1 0 1.416491 1.211823 -1.208745 16 1 0 1.987121 1.191839 0.561850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4130939 3.7980219 2.4008878 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 124.6691407776 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= 8.859184 Diff= 0.452D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.478417 Diff=-0.538D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.118240 Diff=-0.360D+00 RMSDP= 0.248D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.071902 Diff=-0.463D-01 RMSDP= 0.263D-03. It= 5 PL= 0.586D-03 DiagD=F ESCF= 3.083995 Diff= 0.121D-01 RMSDP= 0.136D-03. It= 6 PL= 0.257D-03 DiagD=F ESCF= 3.083881 Diff=-0.114D-03 RMSDP= 0.146D-03. It= 7 PL= 0.605D-04 DiagD=F ESCF= 3.083793 Diff=-0.873D-04 RMSDP= 0.356D-04. It= 8 PL= 0.344D-04 DiagD=F ESCF= 3.083820 Diff= 0.269D-04 RMSDP= 0.268D-04. 3-point extrapolation. It= 9 PL= 0.209D-04 DiagD=F ESCF= 3.083817 Diff=-0.355D-05 RMSDP= 0.500D-04. It= 10 PL= 0.686D-04 DiagD=F ESCF= 3.083813 Diff=-0.373D-05 RMSDP= 0.343D-04. It= 11 PL= 0.262D-04 DiagD=F ESCF= 3.083820 Diff= 0.672D-05 RMSDP= 0.258D-04. It= 12 PL= 0.167D-04 DiagD=F ESCF= 3.083816 Diff=-0.329D-05 RMSDP= 0.532D-04. It= 13 PL= 0.320D-05 DiagD=F ESCF= 3.083807 Diff=-0.896D-05 RMSDP= 0.667D-05. 4-point extrapolation. It= 14 PL= 0.186D-05 DiagD=F ESCF= 3.083812 Diff= 0.482D-05 RMSDP= 0.510D-05. It= 15 PL= 0.362D-05 DiagD=F ESCF= 3.083812 Diff=-0.168D-06 RMSDP= 0.214D-04. It= 16 PL= 0.166D-05 DiagD=F ESCF= 3.083811 Diff=-0.156D-05 RMSDP= 0.298D-05. It= 17 PL= 0.107D-05 DiagD=F ESCF= 3.083812 Diff= 0.149D-05 RMSDP= 0.224D-05. 3-point extrapolation. It= 18 PL= 0.776D-06 DiagD=F ESCF= 3.083812 Diff=-0.249D-07 RMSDP= 0.547D-05. It= 19 PL= 0.304D-05 DiagD=F ESCF= 3.083812 Diff=-0.125D-07 RMSDP= 0.262D-05. It= 20 PL= 0.934D-06 DiagD=F ESCF= 3.083812 Diff= 0.247D-07 RMSDP= 0.198D-05. It= 21 PL= 0.674D-06 DiagD=F ESCF= 3.083812 Diff=-0.195D-07 RMSDP= 0.559D-05. It= 22 PL= 0.226D-06 DiagD=F ESCF= 3.083812 Diff=-0.905D-07 RMSDP= 0.161D-06. It= 23 PL= 0.138D-06 DiagD=F ESCF= 3.083812 Diff= 0.641D-07 RMSDP= 0.125D-06. 3-point extrapolation. It= 24 PL= 0.795D-07 DiagD=F ESCF= 3.083812 Diff=-0.677D-10 RMSDP= 0.222D-06. It= 25 PL= 0.266D-06 DiagD=F ESCF= 3.083812 Diff=-0.983D-10 RMSDP= 0.165D-06. It= 26 PL= 0.101D-06 DiagD=F ESCF= 3.083812 Diff= 0.174D-09 RMSDP= 0.124D-06. It= 27 PL= 0.660D-07 DiagD=F ESCF= 3.083812 Diff=-0.754D-10 RMSDP= 0.239D-06. It= 28 PL= 0.381D-07 DiagD=F ESCF= 3.083812 Diff=-0.187D-09 RMSDP= 0.370D-07. Energy= 0.113330222703 NIter= 29. Dipole moment= 0.230752 -0.001794 0.041502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056572 0.001769915 -0.000746723 2 1 0.000122593 0.000252051 0.000000955 3 6 -0.000716577 0.000812373 -0.002013884 4 1 -0.000026647 0.000156628 0.000010404 5 6 -0.000171817 0.000574582 -0.003247193 6 1 -0.000025379 -0.000197471 -0.000238905 7 1 0.001092719 -0.002832104 0.003128245 8 6 0.000495761 0.002660018 0.000551910 9 1 0.000364036 0.000183025 0.000076999 10 1 -0.001571771 -0.003828584 0.001532453 11 1 0.000357563 -0.001747431 0.000857637 12 6 -0.000686455 -0.002229972 0.000730828 13 1 0.000224370 0.004530042 -0.000068570 14 6 -0.000767287 -0.000520469 0.001419620 15 1 0.000140839 -0.001424299 0.000950898 16 1 0.001224622 0.001841696 -0.002944675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004530042 RMS 0.001555665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002951901 RMS 0.000922513 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- -0.14521 0.00066 0.00611 0.00885 0.00951 Eigenvalues --- 0.01290 0.01559 0.01771 0.02565 0.02720 Eigenvalues --- 0.03101 0.03724 0.03893 0.04384 0.04962 Eigenvalues --- 0.05574 0.05859 0.06877 0.07359 0.07602 Eigenvalues --- 0.08858 0.09858 0.11301 0.11649 0.12030 Eigenvalues --- 0.17098 0.19714 0.23042 0.24202 0.25912 Eigenvalues --- 0.27770 0.29801 0.32530 0.37547 0.37591 Eigenvalues --- 0.40253 0.41158 0.41870 0.42113 0.74502 Eigenvalues --- 0.78777 0.877181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00021 0.14943 -0.12162 -0.00001 -0.12211 R6 R7 R8 R9 R10 1 -0.00468 -0.04273 0.42056 0.01664 0.08237 R11 R12 R13 R14 R15 1 -0.04676 -0.00424 -0.06043 0.45169 0.04723 R16 R17 R18 R19 R20 1 0.08249 -0.12023 -0.00436 -0.03678 -0.15670 R21 R22 A1 A2 A3 1 -0.00659 -0.04525 -0.04467 0.01498 0.03831 A4 A5 A6 A7 A8 1 -0.04959 0.04197 0.01599 0.04127 -0.08750 A9 A10 A11 A12 A13 1 -0.04540 -0.04443 0.10650 0.02801 -0.03936 A14 A15 A16 A17 A18 1 0.04305 -0.03363 -0.04412 -0.05661 0.06088 A19 A20 A21 A22 A23 1 0.02106 -0.01911 -0.05716 0.02162 -0.06514 A24 A25 A26 A27 A28 1 -0.01155 -0.13843 0.01262 0.20401 -0.00693 A29 A30 A31 A32 A33 1 -0.05303 -0.01274 -0.07383 0.02190 0.15881 A34 D1 D2 D3 D4 1 -0.08230 -0.00487 -0.06133 0.05281 -0.00365 D5 D6 D7 D8 D9 1 0.02994 -0.16647 0.05223 -0.03508 -0.02245 D10 D11 D12 D13 D14 1 -0.21886 -0.00016 -0.08747 0.02029 0.22839 D15 D16 D17 D18 D19 1 0.00524 0.05968 -0.03032 0.17778 -0.04537 D20 D21 D22 D23 D24 1 0.00907 -0.01690 -0.02372 0.02168 0.01485 D25 D26 D27 D28 D29 1 0.02354 0.01903 -0.01464 -0.01914 -0.00090 D30 D31 D32 D33 D34 1 -0.03977 0.06033 -0.15002 0.04277 0.00389 D35 D36 D37 D38 D39 1 0.10399 -0.10635 -0.05178 -0.09065 0.00944 D40 D41 D42 D43 D44 1 -0.20090 0.11433 0.07545 0.17555 -0.03479 RFO step: Lambda0=2.442322055D-05 Lambda=-3.28099304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02309815 RMS(Int)= 0.00066155 Iteration 2 RMS(Cart)= 0.00055372 RMS(Int)= 0.00024917 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00024917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00003 0.00000 0.00034 0.00034 2.08350 R2 2.63515 -0.00037 0.00000 -0.00290 -0.00295 2.63219 R3 2.61296 -0.00059 0.00000 0.00174 0.00155 2.61451 R4 2.08286 0.00001 0.00000 -0.00044 -0.00044 2.08242 R5 2.61665 -0.00207 0.00000 -0.00136 -0.00122 2.61543 R6 2.07701 -0.00012 0.00000 0.00025 0.00025 2.07726 R7 2.08552 -0.00113 0.00000 -0.00841 -0.00846 2.07706 R8 4.00010 -0.00285 0.00000 0.01717 0.01710 4.01720 R9 4.40962 -0.00111 0.00000 0.06858 0.06829 4.47791 R10 4.33982 0.00041 0.00000 0.04041 0.04046 4.38028 R11 4.04175 0.00295 0.00000 0.12731 0.12733 4.16907 R12 2.07775 0.00033 0.00000 -0.00087 -0.00087 2.07688 R13 2.07570 0.00179 0.00000 0.01352 0.01377 2.08947 R14 3.97481 -0.00279 0.00000 -0.00426 -0.00435 3.97046 R15 4.41481 -0.00110 0.00000 0.02900 0.02877 4.44357 R16 4.36208 0.00057 0.00000 0.06625 0.06633 4.42840 R17 4.11978 0.00255 0.00000 0.12811 0.12849 4.24826 R18 2.07628 -0.00055 0.00000 0.00013 0.00013 2.07641 R19 2.08648 -0.00102 0.00000 -0.00663 -0.00641 2.08007 R20 2.61823 -0.00025 0.00000 0.00129 0.00135 2.61958 R21 2.07695 -0.00048 0.00000 0.00031 0.00031 2.07727 R22 2.07625 0.00270 0.00000 0.01303 0.01302 2.08928 A1 2.06520 -0.00027 0.00000 0.00089 0.00110 2.06630 A2 2.08170 -0.00009 0.00000 -0.00103 -0.00074 2.08097 A3 2.12294 0.00041 0.00000 0.00070 0.00018 2.12312 A4 2.06529 -0.00021 0.00000 0.00433 0.00443 2.06971 A5 2.12335 0.00052 0.00000 -0.01144 -0.01164 2.11172 A6 2.08140 -0.00027 0.00000 0.00499 0.00500 2.08640 A7 2.08805 0.00040 0.00000 -0.00281 -0.00302 2.08502 A8 2.12400 -0.00060 0.00000 0.01710 0.01721 2.14122 A9 1.79105 -0.00160 0.00000 -0.01736 -0.01714 1.77391 A10 2.26898 -0.00164 0.00000 -0.01894 -0.01977 2.24921 A11 2.00211 0.00008 0.00000 -0.01021 -0.01022 1.99189 A12 1.78083 0.00023 0.00000 -0.00554 -0.00583 1.77500 A13 1.58108 0.00015 0.00000 -0.01917 -0.01919 1.56189 A14 2.08336 0.00023 0.00000 0.01016 0.00998 2.09334 A15 2.13589 -0.00171 0.00000 -0.04753 -0.04740 2.08849 A16 1.78445 -0.00144 0.00000 0.00167 0.00193 1.78638 A17 2.26493 -0.00052 0.00000 0.00232 0.00256 2.26748 A18 1.98960 0.00143 0.00000 0.02527 0.02492 2.01452 A19 1.77689 0.00047 0.00000 -0.00750 -0.00753 1.76936 A20 1.56354 -0.00034 0.00000 -0.01273 -0.01272 1.55082 A21 1.63643 -0.00076 0.00000 -0.01169 -0.01155 1.62488 A22 1.92342 0.00008 0.00000 -0.00959 -0.00993 1.91349 A23 2.10788 -0.00089 0.00000 -0.01358 -0.01368 2.09420 A24 1.74804 -0.00009 0.00000 -0.01184 -0.01212 1.73592 A25 2.02183 -0.00008 0.00000 -0.01299 -0.01323 2.00861 A26 2.10275 0.00030 0.00000 -0.00063 -0.00084 2.10192 A27 2.07701 -0.00034 0.00000 0.00991 0.01032 2.08732 A28 1.92492 0.00060 0.00000 0.00136 0.00111 1.92603 A29 1.64644 -0.00106 0.00000 -0.01865 -0.01839 1.62805 A30 1.73764 -0.00042 0.00000 -0.01320 -0.01292 1.72472 A31 2.11802 -0.00028 0.00000 -0.01227 -0.01334 2.10468 A32 2.10271 -0.00009 0.00000 -0.01213 -0.01241 2.09030 A33 2.06767 0.00067 0.00000 0.00314 0.00317 2.07084 A34 2.01868 -0.00046 0.00000 0.01195 0.01213 2.03081 D1 -0.00349 0.00004 0.00000 0.00016 0.00036 -0.00314 D2 -2.97022 -0.00020 0.00000 0.01354 0.01378 -2.95644 D3 2.96198 0.00038 0.00000 0.00368 0.00390 2.96588 D4 -0.00475 0.00014 0.00000 0.01706 0.01733 0.01258 D5 0.03526 0.00021 0.00000 -0.00549 -0.00560 0.02967 D6 -2.69508 0.00052 0.00000 -0.01464 -0.01468 -2.70976 D7 1.98850 -0.00045 0.00000 -0.02590 -0.02604 1.96246 D8 2.12146 -0.00087 0.00000 -0.06360 -0.06293 2.05853 D9 -2.92858 -0.00012 0.00000 -0.00924 -0.00935 -2.93794 D10 0.62426 0.00019 0.00000 -0.01838 -0.01844 0.60582 D11 -0.97535 -0.00077 0.00000 -0.02965 -0.02980 -1.00515 D12 -0.84239 -0.00119 0.00000 -0.06734 -0.06668 -0.90908 D13 2.93745 0.00009 0.00000 0.00006 0.00000 2.93745 D14 -0.63326 0.00030 0.00000 -0.02672 -0.02619 -0.65945 D15 0.99584 0.00039 0.00000 0.00358 0.00344 0.99928 D16 0.89145 0.00093 0.00000 0.00652 0.00643 0.89787 D17 -0.02771 -0.00017 0.00000 0.01364 0.01363 -0.01408 D18 2.68477 0.00004 0.00000 -0.01314 -0.01256 2.67221 D19 -1.96931 0.00014 0.00000 0.01716 0.01706 -1.95225 D20 -2.07371 0.00067 0.00000 0.02010 0.02005 -2.05365 D21 -1.33860 0.00033 0.00000 0.04346 0.04343 -1.29517 D22 0.83364 0.00032 0.00000 0.03382 0.03381 0.86745 D23 0.83366 0.00021 0.00000 0.03089 0.03093 0.86458 D24 3.00589 0.00019 0.00000 0.02125 0.02130 3.02720 D25 -0.88206 -0.00021 0.00000 0.00423 0.00420 -0.87787 D26 1.29561 -0.00063 0.00000 -0.01828 -0.01835 1.27726 D27 -3.04487 -0.00008 0.00000 -0.00458 -0.00449 -3.04936 D28 -0.86720 -0.00050 0.00000 -0.02708 -0.02704 -0.89424 D29 0.02745 -0.00019 0.00000 -0.02352 -0.02334 0.00411 D30 0.50255 -0.00011 0.00000 -0.03424 -0.03435 0.46819 D31 -1.85965 0.00079 0.00000 0.00673 0.00660 -1.85305 D32 1.75383 0.00060 0.00000 -0.00348 -0.00349 1.75034 D33 -0.45773 0.00016 0.00000 -0.01396 -0.01379 -0.47151 D34 0.01737 0.00024 0.00000 -0.02468 -0.02480 -0.00743 D35 -2.34483 0.00115 0.00000 0.01630 0.01616 -2.32867 D36 1.26865 0.00095 0.00000 0.00609 0.00606 1.27471 D37 1.90050 -0.00095 0.00000 -0.04600 -0.04583 1.85467 D38 2.37560 -0.00087 0.00000 -0.05672 -0.05684 2.31876 D39 0.01340 0.00003 0.00000 -0.01574 -0.01589 -0.00248 D40 -2.65630 -0.00016 0.00000 -0.02596 -0.02598 -2.68228 D41 -1.68142 -0.00128 0.00000 -0.05867 -0.05859 -1.74002 D42 -1.20632 -0.00120 0.00000 -0.06939 -0.06960 -1.27593 D43 2.71466 -0.00030 0.00000 -0.02841 -0.02865 2.68601 D44 0.04496 -0.00049 0.00000 -0.03862 -0.03875 0.00621 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.110851 0.001800 NO RMS Displacement 0.023167 0.001200 NO Predicted change in Energy=-1.266299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151577 -0.224224 0.184808 2 1 0 0.062870 -0.049067 1.269725 3 6 0 1.422258 -0.215944 -0.385683 4 1 0 2.291620 -0.031975 0.266005 5 6 0 -0.992921 -0.243002 -0.592333 6 1 0 -1.968752 -0.055494 -0.122310 7 1 0 -1.051175 -0.778851 -1.550230 8 6 0 1.586455 -0.211356 -1.759929 9 1 0 2.576506 -0.011855 -2.193388 10 1 0 0.900507 -0.801956 -2.394940 11 1 0 -0.979127 2.177983 -0.935222 12 6 0 -0.739121 1.507280 -1.771815 13 1 0 -1.601425 1.190624 -2.378248 14 6 0 0.528301 1.510884 -2.333270 15 1 0 1.297331 2.190943 -1.940273 16 1 0 0.641872 1.198402 -3.387692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102540 0.000000 3 C 1.392896 2.148525 0.000000 4 H 2.150195 2.444396 1.101968 0.000000 5 C 1.383537 2.149318 2.424155 3.401395 0.000000 6 H 2.149090 2.462782 3.405005 4.278097 1.099240 7 H 2.182791 3.118626 2.791219 3.876959 1.099133 8 C 2.416825 3.395063 1.384028 2.152637 2.831512 9 H 3.403116 4.279358 2.154469 2.475920 3.918879 10 H 2.747684 3.833830 2.157023 3.099790 2.673367 11 H 2.881589 3.302620 3.435045 4.126094 2.445185 12 C 2.760402 3.509468 3.092317 3.963257 2.125812 13 H 3.412340 4.196953 3.884766 4.862368 2.369609 14 C 3.081110 3.953688 2.752125 3.499420 2.901912 15 H 3.414930 4.104342 2.868006 3.285975 3.603648 16 H 3.876468 4.856228 3.409022 4.193447 3.544604 6 7 8 9 10 6 H 0.000000 7 H 1.845033 0.000000 8 C 3.917345 2.706126 0.000000 9 H 4.995062 3.763244 1.099039 0.000000 10 H 3.735599 2.126765 1.105701 1.863828 0.000000 11 H 2.574607 3.020975 3.601568 4.361296 3.813638 12 C 2.583625 2.317946 2.891739 3.671359 2.899869 13 H 2.603266 2.206178 3.537010 4.351463 3.198487 14 C 3.684720 2.889772 2.101076 2.556061 2.343410 15 H 4.361051 3.806217 2.426346 2.559819 3.053135 16 H 4.364668 3.186252 2.351439 2.575634 2.248083 11 12 13 14 15 11 H 0.000000 12 C 1.098786 0.000000 13 H 1.855924 1.100727 0.000000 14 C 2.161457 1.386220 2.154140 0.000000 15 H 2.488485 2.154741 3.097619 1.099242 0.000000 16 H 3.098681 2.147931 2.459963 1.105598 1.873442 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 1.286569 0.688897 -0.267569 2 1 0 1.913578 1.210255 -1.009621 3 6 0 1.284372 -0.703993 -0.264024 4 1 0 1.905918 -1.234122 -1.003603 5 6 0 0.384164 1.418136 0.486121 6 1 0 0.285857 2.499464 0.314674 7 1 0 0.027865 1.085205 1.471160 8 6 0 0.363585 -1.413301 0.487352 9 1 0 0.247659 -2.495414 0.334118 10 1 0 0.069390 -1.041102 1.486097 11 1 0 -1.383619 1.249233 -1.194754 12 6 0 -1.473777 0.694171 -0.250769 13 1 0 -1.977255 1.237189 0.563627 14 6 0 -1.467680 -0.692033 -0.248013 15 1 0 -1.374369 -1.239233 -1.196801 16 1 0 -1.978423 -1.222741 0.576510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4209841 3.7953142 2.4128005 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 124.7162479163 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= 99.811608 Diff= 0.955D+02 RMSDP= 0.243D+00. It= 2 PL= 0.471D-01 DiagD=T ESCF= 20.069382 Diff=-0.797D+02 RMSDP= 0.455D-01. It= 3 PL= 0.270D-01 DiagD=F ESCF= 6.094452 Diff=-0.140D+02 RMSDP= 0.444D-01. It= 4 PL= 0.681D-02 DiagD=F ESCF= -1.428979 Diff=-0.752D+01 RMSDP= 0.780D-02. It= 5 PL= 0.598D-02 DiagD=F ESCF= 3.158844 Diff= 0.459D+01 RMSDP= 0.378D-02. It= 6 PL= 0.199D-02 DiagD=F ESCF= 3.077030 Diff=-0.818D-01 RMSDP= 0.198D-02. It= 7 PL= 0.602D-03 DiagD=F ESCF= 3.059645 Diff=-0.174D-01 RMSDP= 0.566D-03. It= 8 PL= 0.197D-03 DiagD=F ESCF= 3.063210 Diff= 0.356D-02 RMSDP= 0.370D-03. It= 9 PL= 0.124D-03 DiagD=F ESCF= 3.062571 Diff=-0.639D-03 RMSDP= 0.646D-03. It= 10 PL= 0.594D-04 DiagD=F ESCF= 3.061239 Diff=-0.133D-02 RMSDP= 0.133D-03. It= 11 PL= 0.351D-04 DiagD=F ESCF= 3.061859 Diff= 0.620D-03 RMSDP= 0.744D-04. 3-point extrapolation. It= 12 PL= 0.234D-04 DiagD=F ESCF= 3.061833 Diff=-0.266D-04 RMSDP= 0.128D-03. It= 13 PL= 0.944D-04 DiagD=F ESCF= 3.061792 Diff=-0.402D-04 RMSDP= 0.902D-04. It= 14 PL= 0.346D-04 DiagD=F ESCF= 3.061863 Diff= 0.709D-04 RMSDP= 0.776D-04. It= 15 PL= 0.251D-04 DiagD=F ESCF= 3.061835 Diff=-0.280D-04 RMSDP= 0.183D-03. It= 16 PL= 0.134D-04 DiagD=F ESCF= 3.061737 Diff=-0.983D-04 RMSDP= 0.198D-04. It= 17 PL= 0.107D-04 DiagD=F ESCF= 3.061801 Diff= 0.641D-04 RMSDP= 0.723D-05. It= 18 PL= 0.329D-05 DiagD=F ESCF= 3.061801 Diff=-0.266D-06 RMSDP= 0.716D-05. It= 19 PL= 0.119D-05 DiagD=F ESCF= 3.061800 Diff=-0.204D-06 RMSDP= 0.298D-05. It= 20 PL= 0.883D-06 DiagD=F ESCF= 3.061800 Diff= 0.932D-08 RMSDP= 0.214D-05. 3-point extrapolation. It= 21 PL= 0.638D-06 DiagD=F ESCF= 3.061800 Diff=-0.215D-07 RMSDP= 0.629D-05. It= 22 PL= 0.307D-05 DiagD=F ESCF= 3.061800 Diff=-0.925D-08 RMSDP= 0.216D-05. It= 23 PL= 0.786D-06 DiagD=F ESCF= 3.061800 Diff= 0.193D-07 RMSDP= 0.189D-05. It= 24 PL= 0.610D-06 DiagD=F ESCF= 3.061800 Diff=-0.164D-07 RMSDP= 0.421D-05. It= 25 PL= 0.308D-06 DiagD=F ESCF= 3.061800 Diff=-0.524D-07 RMSDP= 0.516D-06. It= 26 PL= 0.280D-06 DiagD=F ESCF= 3.061800 Diff= 0.327D-07 RMSDP= 0.217D-06. It= 27 PL= 0.799D-07 DiagD=F ESCF= 3.061800 Diff=-0.246D-09 RMSDP= 0.233D-06. It= 28 PL= 0.374D-07 DiagD=F ESCF= 3.061800 Diff=-0.196D-09 RMSDP= 0.917D-07. Energy= 0.112521297093 NIter= 29. Dipole moment= -0.229190 -0.001408 0.040989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002362527 0.000176455 0.000095452 2 1 0.000015345 -0.000108174 -0.000092000 3 6 0.001198126 0.003585857 -0.000132584 4 1 -0.000081382 0.000043025 0.000160855 5 6 -0.001168614 0.004201142 -0.000902070 6 1 -0.000169728 -0.000005139 0.000232145 7 1 0.002012444 -0.003411097 0.000678800 8 6 -0.002992732 -0.001744682 -0.002912111 9 1 -0.000543714 -0.000324789 -0.000259999 10 1 0.002470657 0.001000865 0.000357054 11 1 0.000736363 -0.001132465 0.000949906 12 6 0.000391051 -0.002125149 0.001681340 13 1 -0.000316543 0.001448653 -0.000570281 14 6 -0.000735431 -0.003445220 -0.001007515 15 1 0.000620852 -0.001264968 -0.000423211 16 1 0.000925833 0.003105685 0.002144217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004201142 RMS 0.001630863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003263204 RMS 0.000942254 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- -0.14468 -0.00086 0.00412 0.00890 0.00949 Eigenvalues --- 0.01296 0.01636 0.01914 0.02595 0.02811 Eigenvalues --- 0.03187 0.03712 0.03879 0.04375 0.05014 Eigenvalues --- 0.05561 0.05843 0.06983 0.07385 0.07623 Eigenvalues --- 0.08983 0.09783 0.11286 0.11642 0.12014 Eigenvalues --- 0.17078 0.19613 0.23004 0.24053 0.25774 Eigenvalues --- 0.27633 0.29779 0.32526 0.37542 0.37587 Eigenvalues --- 0.40254 0.41153 0.41870 0.42123 0.74501 Eigenvalues --- 0.78771 0.876881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00025 0.14910 -0.12181 0.00002 -0.12238 R6 R7 R8 R9 R10 1 -0.00464 -0.04290 0.41686 0.01289 0.08181 R11 R12 R13 R14 R15 1 -0.05409 -0.00431 -0.06275 0.45394 0.04547 R16 R17 R18 R19 R20 1 0.07839 -0.12993 -0.00431 -0.03694 -0.15614 R21 R22 A1 A2 A3 1 -0.00663 -0.04591 -0.04452 0.01544 0.03739 A4 A5 A6 A7 A8 1 -0.04940 0.04204 0.01658 0.04048 -0.08960 A9 A10 A11 A12 A13 1 -0.04337 -0.04391 0.10726 0.02847 -0.03770 A14 A15 A16 A17 A18 1 0.04406 -0.03118 -0.04532 -0.05679 0.06386 A19 A20 A21 A22 A23 1 0.02139 -0.01867 -0.05685 0.02212 -0.06540 A24 A25 A26 A27 A28 1 -0.01131 -0.13891 0.01305 0.20614 -0.00675 A29 A30 A31 A32 A33 1 -0.05277 -0.01384 -0.07298 0.02198 0.15934 A34 D1 D2 D3 D4 1 -0.08397 -0.00459 -0.06208 0.05230 -0.00519 D5 D6 D7 D8 D9 1 0.03011 -0.16682 0.05306 -0.02936 -0.02151 D10 D11 D12 D13 D14 1 -0.21844 0.00144 -0.08098 0.02092 0.22689 D15 D16 D17 D18 D19 1 0.00606 0.05896 -0.03014 0.17584 -0.04500 D20 D21 D22 D23 D24 1 0.00790 -0.01828 -0.02363 0.02013 0.01479 D25 D26 D27 D28 D29 1 0.02378 0.02063 -0.01533 -0.01848 0.00015 D30 D31 D32 D33 D34 1 -0.03640 0.06018 -0.14979 0.04243 0.00588 D35 D36 D37 D38 D39 1 0.10246 -0.10751 -0.04975 -0.08629 0.01029 D40 D41 D42 D43 D44 1 -0.19968 0.11668 0.08013 0.17672 -0.03326 RFO step: Lambda0=2.484620150D-05 Lambda=-4.59006422D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02535018 RMS(Int)= 0.00076000 Iteration 2 RMS(Cart)= 0.00062278 RMS(Int)= 0.00035355 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00035355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08350 -0.00011 0.00000 -0.00156 -0.00156 2.08194 R2 2.63219 0.00178 0.00000 0.00536 0.00527 2.63746 R3 2.61451 -0.00143 0.00000 0.00162 0.00180 2.61630 R4 2.08242 0.00004 0.00000 -0.00046 -0.00046 2.08196 R5 2.61543 0.00123 0.00000 0.00132 0.00105 2.61649 R6 2.07726 0.00025 0.00000 -0.00029 -0.00029 2.07698 R7 2.07706 0.00123 0.00000 0.01154 0.01186 2.08893 R8 4.01720 -0.00326 0.00000 -0.01423 -0.01413 4.00307 R9 4.47791 -0.00190 0.00000 0.04755 0.04741 4.52532 R10 4.38028 0.00047 0.00000 0.05830 0.05801 4.43830 R11 4.16907 0.00218 0.00000 0.13572 0.13607 4.30514 R12 2.07688 -0.00045 0.00000 0.00046 0.00046 2.07734 R13 2.08947 -0.00175 0.00000 -0.01334 -0.01357 2.07590 R14 3.97046 -0.00209 0.00000 0.03042 0.03022 4.00068 R15 4.44357 -0.00116 0.00000 0.08068 0.07995 4.52352 R16 4.42840 -0.00052 0.00000 0.03597 0.03657 4.46497 R17 4.24826 0.00063 0.00000 0.11347 0.11362 4.36188 R18 2.07641 -0.00013 0.00000 0.00221 0.00221 2.07861 R19 2.08007 0.00092 0.00000 0.00245 0.00250 2.08257 R20 2.61958 -0.00014 0.00000 -0.00067 -0.00058 2.61899 R21 2.07727 -0.00050 0.00000 0.00119 0.00119 2.07845 R22 2.08928 -0.00182 0.00000 -0.01561 -0.01526 2.07402 A1 2.06630 0.00006 0.00000 0.00229 0.00242 2.06873 A2 2.08097 0.00008 0.00000 0.00481 0.00490 2.08587 A3 2.12312 -0.00013 0.00000 -0.00882 -0.00913 2.11399 A4 2.06971 -0.00044 0.00000 0.00033 0.00065 2.07036 A5 2.11172 0.00068 0.00000 0.00103 0.00028 2.11199 A6 2.08640 -0.00017 0.00000 0.00011 0.00049 2.08689 A7 2.08502 0.00025 0.00000 0.00536 0.00516 2.09019 A8 2.14122 -0.00186 0.00000 -0.01544 -0.01515 2.12607 A9 1.77391 -0.00151 0.00000 -0.01573 -0.01572 1.75819 A10 2.24921 -0.00104 0.00000 -0.01856 -0.01880 2.23041 A11 1.99189 0.00148 0.00000 0.00554 0.00544 1.99732 A12 1.77500 0.00048 0.00000 -0.00644 -0.00636 1.76864 A13 1.56189 0.00020 0.00000 -0.00944 -0.00944 1.55246 A14 2.09334 0.00030 0.00000 -0.00620 -0.00684 2.08650 A15 2.08849 0.00156 0.00000 0.04546 0.04595 2.13444 A16 1.78638 -0.00195 0.00000 -0.03013 -0.02975 1.75663 A17 2.26748 -0.00215 0.00000 -0.03678 -0.03760 2.22989 A18 2.01452 -0.00164 0.00000 -0.02705 -0.02734 1.98718 A19 1.76936 0.00041 0.00000 -0.00269 -0.00323 1.76613 A20 1.55082 0.00023 0.00000 -0.01409 -0.01433 1.53648 A21 1.62488 -0.00151 0.00000 -0.01906 -0.01887 1.60600 A22 1.91349 0.00163 0.00000 0.00625 0.00608 1.91957 A23 2.09420 -0.00081 0.00000 -0.01507 -0.01557 2.07863 A24 1.73592 0.00028 0.00000 -0.00440 -0.00432 1.73160 A25 2.00861 0.00056 0.00000 0.01281 0.01276 2.02137 A26 2.10192 0.00016 0.00000 -0.00700 -0.00710 2.09481 A27 2.08732 -0.00091 0.00000 -0.01257 -0.01261 2.07471 A28 1.92603 -0.00034 0.00000 -0.01040 -0.01091 1.91512 A29 1.62805 -0.00035 0.00000 -0.01519 -0.01494 1.61310 A30 1.72472 0.00053 0.00000 0.00261 0.00215 1.72687 A31 2.10468 -0.00092 0.00000 -0.02417 -0.02403 2.08065 A32 2.09030 0.00040 0.00000 0.00403 0.00385 2.09415 A33 2.07084 0.00053 0.00000 0.02285 0.02347 2.09431 A34 2.03081 -0.00105 0.00000 -0.03184 -0.03229 1.99852 D1 -0.00314 0.00019 0.00000 0.00769 0.00757 0.00443 D2 -2.95644 -0.00022 0.00000 -0.00121 -0.00127 -2.95771 D3 2.96588 0.00030 0.00000 -0.00333 -0.00356 2.96232 D4 0.01258 -0.00011 0.00000 -0.01223 -0.01239 0.00018 D5 0.02967 0.00021 0.00000 -0.01436 -0.01435 0.01532 D6 -2.70976 0.00027 0.00000 -0.00231 -0.00252 -2.71228 D7 1.96246 -0.00013 0.00000 -0.03067 -0.03064 1.93182 D8 2.05853 -0.00023 0.00000 -0.04265 -0.04266 2.01587 D9 -2.93794 0.00011 0.00000 -0.00299 -0.00286 -2.94080 D10 0.60582 0.00017 0.00000 0.00905 0.00897 0.61479 D11 -1.00515 -0.00023 0.00000 -0.01930 -0.01915 -1.02430 D12 -0.90908 -0.00034 0.00000 -0.03129 -0.03117 -0.94024 D13 2.93745 -0.00008 0.00000 0.00313 0.00334 2.94079 D14 -0.65945 0.00005 0.00000 0.02645 0.02703 -0.63242 D15 0.99928 0.00064 0.00000 0.03043 0.03060 1.02988 D16 0.89787 0.00146 0.00000 0.07384 0.07232 0.97019 D17 -0.01408 -0.00047 0.00000 -0.00587 -0.00559 -0.01967 D18 2.67221 -0.00034 0.00000 0.01744 0.01809 2.69030 D19 -1.95225 0.00025 0.00000 0.02142 0.02167 -1.93058 D20 -2.05365 0.00107 0.00000 0.06484 0.06338 -1.99027 D21 -1.29517 0.00077 0.00000 0.03080 0.03086 -1.26431 D22 0.86745 0.00073 0.00000 0.01609 0.01609 0.88354 D23 0.86458 0.00063 0.00000 0.02808 0.02817 0.89275 D24 3.02720 0.00060 0.00000 0.01337 0.01341 3.04060 D25 -0.87787 -0.00010 0.00000 -0.02580 -0.02599 -0.90386 D26 1.27726 0.00006 0.00000 -0.03192 -0.03200 1.24525 D27 -3.04936 0.00017 0.00000 -0.00605 -0.00612 -3.05548 D28 -0.89424 0.00033 0.00000 -0.01217 -0.01213 -0.90637 D29 0.00411 0.00020 0.00000 0.00707 0.00700 0.01110 D30 0.46819 0.00019 0.00000 0.00386 0.00355 0.47174 D31 -1.85305 0.00067 0.00000 0.03160 0.03157 -1.82148 D32 1.75034 0.00124 0.00000 0.05168 0.05183 1.80216 D33 -0.47151 0.00025 0.00000 0.01418 0.01436 -0.45715 D34 -0.00743 0.00024 0.00000 0.01097 0.01092 0.00349 D35 -2.32867 0.00072 0.00000 0.03871 0.03894 -2.28973 D36 1.27471 0.00129 0.00000 0.05878 0.05919 1.33391 D37 1.85467 -0.00049 0.00000 -0.01662 -0.01657 1.83810 D38 2.31876 -0.00049 0.00000 -0.01984 -0.02002 2.29874 D39 -0.00248 -0.00001 0.00000 0.00790 0.00801 0.00552 D40 -2.68228 0.00055 0.00000 0.02798 0.02826 -2.65402 D41 -1.74002 -0.00082 0.00000 -0.03035 -0.03025 -1.77027 D42 -1.27593 -0.00082 0.00000 -0.03356 -0.03370 -1.30963 D43 2.68601 -0.00035 0.00000 -0.00582 -0.00568 2.68034 D44 0.00621 0.00022 0.00000 0.01425 0.01458 0.02079 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.112612 0.001800 NO RMS Displacement 0.025393 0.001200 NO Predicted change in Energy=-1.322220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146483 -0.207266 0.188078 2 1 0 0.058108 0.000166 1.266473 3 6 0 1.416890 -0.201994 -0.389831 4 1 0 2.287919 0.005048 0.252226 5 6 0 -0.995214 -0.250710 -0.593873 6 1 0 -1.977066 -0.064051 -0.136575 7 1 0 -1.032347 -0.821618 -1.539717 8 6 0 1.575190 -0.239874 -1.764815 9 1 0 2.564623 -0.044538 -2.202177 10 1 0 0.907975 -0.820115 -2.416651 11 1 0 -0.965810 2.150077 -0.904738 12 6 0 -0.740528 1.498239 -1.761626 13 1 0 -1.601554 1.214574 -2.388269 14 6 0 0.524369 1.509610 -2.327892 15 1 0 1.304703 2.166850 -1.917003 16 1 0 0.653038 1.257993 -3.388406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101713 0.000000 3 C 1.395686 2.151859 0.000000 4 H 2.152891 2.449648 1.101723 0.000000 5 C 1.384488 2.152513 2.421209 3.400038 0.000000 6 H 2.152991 2.472772 3.406186 4.283227 1.099089 7 H 2.179988 3.120756 2.775776 3.862461 1.105412 8 C 2.419930 3.398214 1.384585 2.153235 2.824571 9 H 3.403998 4.279736 2.150972 2.470449 3.911724 10 H 2.782099 3.867885 2.179236 3.115773 2.696085 11 H 2.826395 3.222527 3.387422 4.065276 2.421008 12 C 2.738043 3.471516 3.070352 3.931502 2.118333 13 H 3.422694 4.193615 3.887342 4.854191 2.394695 14 C 3.069294 3.926229 2.735372 3.468547 2.900806 15 H 3.377761 4.047597 2.820685 3.216467 3.589553 16 H 3.898054 4.858391 3.421474 4.182931 3.578035 6 7 8 9 10 6 H 0.000000 7 H 1.853431 0.000000 8 C 3.911598 2.681109 0.000000 9 H 4.989391 3.739104 1.099281 0.000000 10 H 3.754177 2.129288 1.098520 1.841738 0.000000 11 H 2.552464 3.039505 3.592810 4.354726 3.823479 12 C 2.571102 2.348645 2.895444 3.673998 2.919141 13 H 2.616490 2.278183 3.549059 4.356262 3.230867 14 C 3.679056 2.911907 2.117067 2.567842 2.362763 15 H 4.349351 3.812491 2.426653 2.561046 3.054341 16 H 4.386303 3.253145 2.393746 2.599593 2.308210 11 12 13 14 15 11 H 0.000000 12 C 1.099955 0.000000 13 H 1.865529 1.102050 0.000000 14 C 2.157822 1.385911 2.147147 0.000000 15 H 2.485999 2.157348 3.094390 1.099871 0.000000 16 H 3.095979 2.155494 2.466849 1.097523 1.848165 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 -1.279352 -0.686554 -0.279035 2 1 0 -1.884030 -1.206116 -1.039424 3 6 0 -1.266551 0.709072 -0.277011 4 1 0 -1.864394 1.243444 -1.032541 5 6 0 -0.393867 -1.411436 0.500242 6 1 0 -0.290735 -2.494569 0.344737 7 1 0 -0.073318 -1.060120 1.498120 8 6 0 -0.366684 1.413000 0.505164 9 1 0 -0.244848 2.494607 0.351215 10 1 0 -0.061958 1.069133 1.502984 11 1 0 1.334606 -1.260281 -1.188193 12 6 0 1.458435 -0.705350 -0.246588 13 1 0 1.993780 -1.236785 0.556840 14 6 0 1.468579 0.680501 -0.254591 15 1 0 1.347548 1.225645 -1.202158 16 1 0 2.019987 1.229640 0.519330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989573 3.8134788 2.4312757 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 124.7526074884 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= 100.065706 Diff= 0.957D+02 RMSDP= 0.243D+00. It= 2 PL= 0.470D-01 DiagD=T ESCF= 20.057766 Diff=-0.800D+02 RMSDP= 0.456D-01. It= 3 PL= 0.262D-01 DiagD=F ESCF= 6.059456 Diff=-0.140D+02 RMSDP= 0.438D-01. It= 4 PL= 0.656D-02 DiagD=F ESCF= -1.291875 Diff=-0.735D+01 RMSDP= 0.761D-02. It= 5 PL= 0.539D-02 DiagD=F ESCF= 3.136450 Diff= 0.443D+01 RMSDP= 0.367D-02. It= 6 PL= 0.190D-02 DiagD=F ESCF= 3.059872 Diff=-0.766D-01 RMSDP= 0.190D-02. It= 7 PL= 0.567D-03 DiagD=F ESCF= 3.043875 Diff=-0.160D-01 RMSDP= 0.567D-03. It= 8 PL= 0.180D-03 DiagD=F ESCF= 3.046913 Diff= 0.304D-02 RMSDP= 0.376D-03. It= 9 PL= 0.118D-03 DiagD=F ESCF= 3.046257 Diff=-0.656D-03 RMSDP= 0.658D-03. It= 10 PL= 0.653D-04 DiagD=F ESCF= 3.044877 Diff=-0.138D-02 RMSDP= 0.135D-03. It= 11 PL= 0.309D-04 DiagD=F ESCF= 3.045522 Diff= 0.645D-03 RMSDP= 0.753D-04. 3-point extrapolation. It= 12 PL= 0.202D-04 DiagD=F ESCF= 3.045494 Diff=-0.273D-04 RMSDP= 0.129D-03. It= 13 PL= 0.822D-04 DiagD=F ESCF= 3.045453 Diff=-0.418D-04 RMSDP= 0.918D-04. It= 14 PL= 0.302D-04 DiagD=F ESCF= 3.045526 Diff= 0.735D-04 RMSDP= 0.787D-04. It= 15 PL= 0.221D-04 DiagD=F ESCF= 3.045497 Diff=-0.288D-04 RMSDP= 0.184D-03. It= 16 PL= 0.143D-04 DiagD=F ESCF= 3.045398 Diff=-0.992D-04 RMSDP= 0.203D-04. 4-point extrapolation. It= 17 PL= 0.999D-05 DiagD=F ESCF= 3.045462 Diff= 0.640D-04 RMSDP= 0.766D-05. It= 18 PL= 0.175D-05 DiagD=F ESCF= 3.045466 Diff= 0.395D-05 RMSDP= 0.699D-05. It= 19 PL= 0.217D-05 DiagD=F ESCF= 3.045462 Diff=-0.441D-05 RMSDP= 0.372D-05. It= 20 PL= 0.101D-05 DiagD=F ESCF= 3.045462 Diff=-0.457D-07 RMSDP= 0.269D-05. 3-point extrapolation. It= 21 PL= 0.721D-06 DiagD=F ESCF= 3.045462 Diff=-0.346D-07 RMSDP= 0.602D-05. It= 22 PL= 0.277D-05 DiagD=F ESCF= 3.045462 Diff=-0.247D-07 RMSDP= 0.294D-05. It= 23 PL= 0.960D-06 DiagD=F ESCF= 3.045462 Diff= 0.478D-07 RMSDP= 0.250D-05. It= 24 PL= 0.643D-06 DiagD=F ESCF= 3.045462 Diff=-0.291D-07 RMSDP= 0.587D-05. It= 25 PL= 0.426D-06 DiagD=F ESCF= 3.045461 Diff=-0.101D-06 RMSDP= 0.642D-06. 4-point extrapolation. It= 26 PL= 0.269D-06 DiagD=F ESCF= 3.045462 Diff= 0.654D-07 RMSDP= 0.239D-06. It= 27 PL= 0.611D-07 DiagD=F ESCF= 3.045462 Diff= 0.396D-08 RMSDP= 0.216D-06. It= 28 PL= 0.675D-07 DiagD=F ESCF= 3.045462 Diff=-0.441D-08 RMSDP= 0.116D-06. It= 29 PL= 0.325D-07 DiagD=F ESCF= 3.045462 Diff=-0.386D-10 RMSDP= 0.835D-07. Energy= 0.111920842282 NIter= 30. Dipole moment= 0.229067 -0.001871 0.040282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603376 0.000896107 -0.002032740 2 1 0.000006627 -0.000290272 0.000092867 3 6 -0.001892293 0.000431063 -0.001799187 4 1 -0.000092524 0.000000681 -0.000027465 5 6 -0.000302534 0.001487102 -0.003595946 6 1 0.000055547 -0.000246014 0.000079073 7 1 0.001215462 0.000372519 0.003422351 8 6 0.001515409 0.003500426 -0.000887015 9 1 0.000579819 0.000153985 0.000187128 10 1 -0.002080893 -0.001065366 0.000934474 11 1 -0.000021982 -0.001350981 -0.000053466 12 6 0.000488362 -0.001862371 -0.000440689 13 1 -0.000229665 0.000691942 0.001586694 14 6 0.001298276 -0.000412338 0.003180925 15 1 0.000200185 -0.000948406 0.001156058 16 1 -0.000136420 -0.001358078 -0.001803063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595946 RMS 0.001378778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002971751 RMS 0.000819815 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- -0.14432 0.00122 0.00417 0.00891 0.00953 Eigenvalues --- 0.01305 0.01641 0.01979 0.02617 0.02898 Eigenvalues --- 0.03220 0.03686 0.03866 0.04374 0.05165 Eigenvalues --- 0.05556 0.05818 0.07042 0.07399 0.07718 Eigenvalues --- 0.09109 0.09740 0.11235 0.11622 0.12012 Eigenvalues --- 0.17057 0.19452 0.22864 0.23947 0.25703 Eigenvalues --- 0.27605 0.29788 0.32526 0.37535 0.37595 Eigenvalues --- 0.40256 0.41150 0.41871 0.42143 0.74562 Eigenvalues --- 0.78790 0.877161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00027 0.14863 -0.12160 -0.00002 -0.12239 R6 R7 R8 R9 R10 1 -0.00469 -0.04486 0.41792 0.01374 0.08547 R11 R12 R13 R14 R15 1 -0.05426 -0.00419 -0.06385 0.44923 0.04868 R16 R17 R18 R19 R20 1 0.08349 -0.12624 -0.00428 -0.03830 -0.15562 R21 R22 A1 A2 A3 1 -0.00657 -0.04641 -0.04349 0.01622 0.03620 A4 A5 A6 A7 A8 1 -0.04855 0.04007 0.01720 0.04126 -0.09134 A9 A10 A11 A12 A13 1 -0.04359 -0.04294 0.10984 0.02799 -0.03881 A14 A15 A16 A17 A18 1 0.04260 -0.03285 -0.04435 -0.05584 0.06139 A19 A20 A21 A22 A23 1 0.02111 -0.01859 -0.05718 0.02089 -0.06622 A24 A25 A26 A27 A28 1 -0.01353 -0.13880 0.01367 0.20929 -0.00633 A29 A30 A31 A32 A33 1 -0.05378 -0.01371 -0.07351 0.02153 0.16301 A34 D1 D2 D3 D4 1 -0.08535 -0.00448 -0.06157 0.05266 -0.00443 D5 D6 D7 D8 D9 1 0.02924 -0.16630 0.05078 -0.02924 -0.02231 D10 D11 D12 D13 D14 1 -0.21784 -0.00076 -0.08078 0.02069 0.23037 D15 D16 D17 D18 D19 1 0.00757 0.05663 -0.03031 0.17938 -0.04343 D20 D21 D22 D23 D24 1 0.00563 -0.01760 -0.02287 0.02115 0.01589 D25 D26 D27 D28 D29 1 0.02164 0.01900 -0.01586 -0.01850 0.00035 D30 D31 D32 D33 D34 1 -0.03530 0.06165 -0.14832 0.04226 0.00662 D35 D36 D37 D38 D39 1 0.10356 -0.10640 -0.05058 -0.08622 0.01072 D40 D41 D42 D43 D44 1 -0.19924 0.11340 0.07776 0.17470 -0.03526 RFO step: Lambda0=7.988392250D-06 Lambda=-1.32479285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02290560 RMS(Int)= 0.00052192 Iteration 2 RMS(Cart)= 0.00042922 RMS(Int)= 0.00022543 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08194 0.00004 0.00000 0.00007 0.00007 2.08201 R2 2.63746 -0.00049 0.00000 -0.00377 -0.00388 2.63359 R3 2.61630 -0.00183 0.00000 -0.00201 -0.00219 2.61412 R4 2.08196 -0.00009 0.00000 -0.00039 -0.00039 2.08156 R5 2.61649 -0.00182 0.00000 0.00179 0.00186 2.61835 R6 2.07698 -0.00006 0.00000 -0.00019 -0.00019 2.07678 R7 2.08893 -0.00244 0.00000 -0.01506 -0.01498 2.07394 R8 4.00307 -0.00209 0.00000 0.01825 0.01827 4.02134 R9 4.52532 -0.00200 0.00000 0.03694 0.03696 4.56227 R10 4.43830 -0.00056 0.00000 0.06912 0.06910 4.50739 R11 4.30514 0.00116 0.00000 0.14533 0.14521 4.45035 R12 2.07734 0.00047 0.00000 -0.00101 -0.00101 2.07633 R13 2.07590 0.00127 0.00000 0.01160 0.01203 2.08793 R14 4.00068 -0.00297 0.00000 -0.00778 -0.00786 3.99282 R15 4.52352 -0.00147 0.00000 0.04856 0.04843 4.57196 R16 4.46497 -0.00019 0.00000 0.06433 0.06408 4.52905 R17 4.36188 0.00073 0.00000 0.14565 0.14601 4.50790 R18 2.07861 -0.00084 0.00000 -0.00063 -0.00063 2.07798 R19 2.08257 0.00006 0.00000 -0.00796 -0.00789 2.07468 R20 2.61899 -0.00045 0.00000 0.00159 0.00169 2.62069 R21 2.07845 0.00001 0.00000 0.00095 0.00095 2.07941 R22 2.07402 0.00268 0.00000 0.01398 0.01397 2.08798 A1 2.06873 -0.00025 0.00000 0.00240 0.00253 2.07126 A2 2.08587 -0.00027 0.00000 0.00033 0.00051 2.08638 A3 2.11399 0.00057 0.00000 -0.00379 -0.00412 2.10987 A4 2.07036 -0.00031 0.00000 -0.00043 -0.00041 2.06995 A5 2.11199 0.00058 0.00000 -0.00414 -0.00424 2.10775 A6 2.08689 -0.00023 0.00000 0.00202 0.00198 2.08887 A7 2.09019 0.00033 0.00000 0.00455 0.00451 2.09470 A8 2.12607 -0.00097 0.00000 -0.02324 -0.02353 2.10254 A9 1.75819 -0.00126 0.00000 -0.00738 -0.00714 1.75105 A10 2.23041 -0.00096 0.00000 -0.01006 -0.01034 2.22007 A11 1.99732 0.00047 0.00000 0.01155 0.01160 2.00892 A12 1.76864 0.00053 0.00000 -0.00594 -0.00611 1.76253 A13 1.55246 0.00005 0.00000 -0.01963 -0.01954 1.53292 A14 2.08650 0.00050 0.00000 0.00918 0.00900 2.09550 A15 2.13444 -0.00206 0.00000 -0.04248 -0.04235 2.09210 A16 1.75663 -0.00128 0.00000 -0.00732 -0.00716 1.74947 A17 2.22989 -0.00050 0.00000 -0.00931 -0.00928 2.22060 A18 1.98718 0.00156 0.00000 0.02394 0.02374 2.01092 A19 1.76613 0.00034 0.00000 -0.00568 -0.00561 1.76052 A20 1.53648 0.00016 0.00000 -0.00735 -0.00732 1.52916 A21 1.60600 -0.00029 0.00000 -0.02071 -0.02065 1.58536 A22 1.91957 0.00001 0.00000 -0.01394 -0.01418 1.90539 A23 2.07863 -0.00068 0.00000 -0.02446 -0.02539 2.05324 A24 1.73160 -0.00012 0.00000 -0.02049 -0.02056 1.71103 A25 2.02137 -0.00066 0.00000 -0.00731 -0.00738 2.01399 A26 2.09481 0.00008 0.00000 -0.00783 -0.00839 2.08642 A27 2.07471 0.00069 0.00000 0.02454 0.02481 2.09952 A28 1.91512 0.00062 0.00000 0.00681 0.00677 1.92190 A29 1.61310 -0.00068 0.00000 -0.02325 -0.02295 1.59015 A30 1.72687 -0.00039 0.00000 -0.01149 -0.01105 1.71582 A31 2.08065 -0.00007 0.00000 -0.01885 -0.01989 2.06076 A32 2.09415 -0.00001 0.00000 -0.00821 -0.00839 2.08577 A33 2.09431 -0.00079 0.00000 -0.01836 -0.01839 2.07592 A34 1.99852 0.00090 0.00000 0.02388 0.02399 2.02251 D1 0.00443 -0.00013 0.00000 -0.00653 -0.00642 -0.00199 D2 -2.95771 -0.00035 0.00000 0.00946 0.00961 -2.94810 D3 2.96232 0.00009 0.00000 -0.01308 -0.01294 2.94939 D4 0.00018 -0.00013 0.00000 0.00291 0.00309 0.00327 D5 0.01532 0.00007 0.00000 -0.01146 -0.01147 0.00384 D6 -2.71228 0.00047 0.00000 0.00600 0.00609 -2.70619 D7 1.93182 0.00000 0.00000 -0.02185 -0.02195 1.90987 D8 2.01587 -0.00042 0.00000 -0.04776 -0.04750 1.96838 D9 -2.94080 -0.00015 0.00000 -0.00505 -0.00510 -2.94590 D10 0.61479 0.00024 0.00000 0.01241 0.01246 0.62725 D11 -1.02430 -0.00022 0.00000 -0.01545 -0.01558 -1.03988 D12 -0.94024 -0.00065 0.00000 -0.04135 -0.04112 -0.98137 D13 2.94079 0.00012 0.00000 0.00242 0.00231 2.94311 D14 -0.63242 0.00050 0.00000 -0.01714 -0.01687 -0.64929 D15 1.02988 0.00037 0.00000 0.01054 0.01040 1.04028 D16 0.97019 -0.00019 0.00000 0.01287 0.01292 0.98311 D17 -0.01967 -0.00009 0.00000 0.01882 0.01876 -0.00091 D18 2.69030 0.00028 0.00000 -0.00074 -0.00042 2.68988 D19 -1.93058 0.00016 0.00000 0.02694 0.02685 -1.90374 D20 -1.99027 -0.00041 0.00000 0.02927 0.02937 -1.96091 D21 -1.26431 0.00003 0.00000 0.03462 0.03455 -1.22976 D22 0.88354 -0.00001 0.00000 0.01267 0.01274 0.89628 D23 0.89275 0.00012 0.00000 0.03470 0.03468 0.92744 D24 3.04060 0.00008 0.00000 0.01275 0.01287 3.05347 D25 -0.90386 0.00012 0.00000 -0.00973 -0.00980 -0.91366 D26 1.24525 -0.00003 0.00000 -0.02742 -0.02751 1.21774 D27 -3.05548 -0.00008 0.00000 -0.01499 -0.01499 -3.07047 D28 -0.90637 -0.00023 0.00000 -0.03268 -0.03270 -0.93907 D29 0.01110 -0.00006 0.00000 -0.00074 -0.00062 0.01049 D30 0.47174 -0.00009 0.00000 -0.01360 -0.01392 0.45783 D31 -1.82148 0.00038 0.00000 0.02836 0.02810 -1.79338 D32 1.80216 -0.00009 0.00000 0.02826 0.02805 1.83021 D33 -0.45715 0.00059 0.00000 0.01704 0.01715 -0.44000 D34 0.00349 0.00057 0.00000 0.00418 0.00386 0.00734 D35 -2.28973 0.00103 0.00000 0.04614 0.04587 -2.24386 D36 1.33391 0.00056 0.00000 0.04604 0.04583 1.37973 D37 1.83810 -0.00039 0.00000 -0.04081 -0.04037 1.79773 D38 2.29874 -0.00041 0.00000 -0.05368 -0.05367 2.24507 D39 0.00552 0.00005 0.00000 -0.01171 -0.01166 -0.00613 D40 -2.65402 -0.00042 0.00000 -0.01181 -0.01170 -2.66573 D41 -1.77027 -0.00028 0.00000 -0.02031 -0.02008 -1.79035 D42 -1.30963 -0.00031 0.00000 -0.03317 -0.03338 -1.34300 D43 2.68034 0.00016 0.00000 0.00879 0.00864 2.68897 D44 0.02079 -0.00031 0.00000 0.00870 0.00859 0.02938 Item Value Threshold Converged? Maximum Force 0.002972 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.077490 0.001800 NO RMS Displacement 0.022923 0.001200 NO Predicted change in Energy=-5.493371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145375 -0.201132 0.180854 2 1 0 0.049721 0.022610 1.255397 3 6 0 1.415311 -0.194526 -0.393113 4 1 0 2.281859 0.036201 0.246569 5 6 0 -0.989893 -0.259126 -0.607439 6 1 0 -1.978298 -0.079089 -0.162001 7 1 0 -0.996397 -0.852032 -1.530960 8 6 0 1.571476 -0.242059 -1.769035 9 1 0 2.555498 -0.049423 -2.218293 10 1 0 0.888078 -0.859500 -2.379371 11 1 0 -0.945630 2.133710 -0.886851 12 6 0 -0.739813 1.507556 -1.767044 13 1 0 -1.614720 1.255581 -2.380535 14 6 0 0.529368 1.509573 -2.325980 15 1 0 1.314486 2.142390 -1.885574 16 1 0 0.640356 1.281657 -3.401420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101750 0.000000 3 C 1.393635 2.151643 0.000000 4 H 2.150630 2.449563 1.101514 0.000000 5 C 1.383331 2.151821 2.415599 3.394247 0.000000 6 H 2.154630 2.476332 3.403428 4.281257 1.098987 7 H 2.158151 3.102119 2.746515 3.833475 1.097483 8 C 2.416093 3.396024 1.385571 2.155164 2.812510 9 H 3.404058 4.283764 2.156934 2.481483 3.899824 10 H 2.745870 3.833079 2.159950 3.104910 2.650842 11 H 2.789583 3.168074 3.352388 4.012589 2.409501 12 C 2.738152 3.458840 3.070721 3.917911 2.128001 13 H 3.432296 4.184564 3.903043 4.855089 2.414252 14 C 3.059114 3.907349 2.724853 3.443843 2.896521 15 H 3.336022 3.994846 2.774668 3.149266 3.565259 16 H 3.908498 4.860040 3.439416 4.189691 3.583023 6 7 8 9 10 6 H 0.000000 7 H 1.853542 0.000000 8 C 3.900001 2.650041 0.000000 9 H 4.978405 3.705747 1.098745 0.000000 10 H 3.707004 2.066664 1.104887 1.860769 0.000000 11 H 2.547212 3.054850 3.571883 4.335517 3.814368 12 C 2.574383 2.385209 2.898830 3.672450 2.937333 13 H 2.614464 2.355022 3.573332 4.372651 3.276822 14 C 3.673559 2.921847 2.112910 2.558763 2.396670 15 H 4.329907 3.799012 2.401088 2.540641 3.071970 16 H 4.382101 3.275700 2.419375 2.615212 2.385478 11 12 13 14 15 11 H 0.000000 12 C 1.099622 0.000000 13 H 1.857386 1.097873 0.000000 14 C 2.153197 1.386807 2.159769 0.000000 15 H 2.470961 2.153418 3.100268 1.100375 0.000000 16 H 3.092637 2.151065 2.475531 1.104914 1.868983 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 1.264757 0.699292 -0.286431 2 1 0 1.845538 1.228687 -1.058628 3 6 0 1.268375 -0.694337 -0.285046 4 1 0 1.850654 -1.220870 -1.057735 5 6 0 0.381661 1.407912 0.508304 6 1 0 0.260327 2.490732 0.364948 7 1 0 0.108279 1.036577 1.504216 8 6 0 0.383811 -1.404596 0.510497 9 1 0 0.264346 -2.487670 0.369362 10 1 0 0.126936 -1.029959 1.517690 11 1 0 -1.319848 1.235056 -1.188954 12 6 0 -1.473092 0.688505 -0.247165 13 1 0 -2.026203 1.233622 0.528877 14 6 0 -1.456260 -0.698195 -0.250770 15 1 0 -1.295482 -1.235771 -1.197336 16 1 0 -2.030063 -1.241894 0.521225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4079696 3.8151984 2.4440677 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 124.8654573101 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= 0.731D+00 DiagD=T ESCF= 100.483404 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.465D-01 DiagD=T ESCF= 19.967118 Diff=-0.805D+02 RMSDP= 0.455D-01. It= 3 PL= 0.257D-01 DiagD=F ESCF= 6.008441 Diff=-0.140D+02 RMSDP= 0.428D-01. It= 4 PL= 0.648D-02 DiagD=F ESCF= -1.081575 Diff=-0.709D+01 RMSDP= 0.730D-02. It= 5 PL= 0.503D-02 DiagD=F ESCF= 3.127511 Diff= 0.421D+01 RMSDP= 0.346D-02. It= 6 PL= 0.179D-02 DiagD=F ESCF= 3.059203 Diff=-0.683D-01 RMSDP= 0.178D-02. It= 7 PL= 0.524D-03 DiagD=F ESCF= 3.045228 Diff=-0.140D-01 RMSDP= 0.510D-03. It= 8 PL= 0.179D-03 DiagD=F ESCF= 3.048178 Diff= 0.295D-02 RMSDP= 0.339D-03. It= 9 PL= 0.112D-03 DiagD=F ESCF= 3.047642 Diff=-0.536D-03 RMSDP= 0.596D-03. It= 10 PL= 0.630D-04 DiagD=F ESCF= 3.046510 Diff=-0.113D-02 RMSDP= 0.121D-03. It= 11 PL= 0.334D-04 DiagD=F ESCF= 3.047040 Diff= 0.530D-03 RMSDP= 0.681D-04. It= 12 PL= 0.208D-04 DiagD=F ESCF= 3.047018 Diff=-0.223D-04 RMSDP= 0.119D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.046972 Diff=-0.456D-04 RMSDP= 0.245D-04. 4-point extrapolation. It= 14 PL= 0.655D-05 DiagD=F ESCF= 3.046993 Diff= 0.208D-04 RMSDP= 0.142D-04. It= 15 PL= 0.627D-05 DiagD=F ESCF= 3.046994 Diff= 0.125D-05 RMSDP= 0.492D-04. It= 16 PL= 0.262D-05 DiagD=F ESCF= 3.046985 Diff=-0.935D-05 RMSDP= 0.191D-05. It= 17 PL= 0.416D-05 DiagD=F ESCF= 3.046991 Diff= 0.606D-05 RMSDP= 0.349D-05. It= 18 PL= 0.140D-05 DiagD=F ESCF= 3.046991 Diff=-0.529D-07 RMSDP= 0.396D-05. It= 19 PL= 0.685D-06 DiagD=F ESCF= 3.046991 Diff=-0.551D-07 RMSDP= 0.140D-05. It= 20 PL= 0.439D-06 DiagD=F ESCF= 3.046991 Diff= 0.102D-07 RMSDP= 0.907D-06. 3-point extrapolation. It= 21 PL= 0.315D-06 DiagD=F ESCF= 3.046991 Diff=-0.387D-08 RMSDP= 0.204D-05. It= 22 PL= 0.124D-05 DiagD=F ESCF= 3.046991 Diff=-0.285D-08 RMSDP= 0.972D-06. It= 23 PL= 0.357D-06 DiagD=F ESCF= 3.046991 Diff= 0.556D-08 RMSDP= 0.853D-06. It= 24 PL= 0.272D-06 DiagD=F ESCF= 3.046991 Diff=-0.337D-08 RMSDP= 0.193D-05. It= 25 PL= 0.166D-06 DiagD=F ESCF= 3.046990 Diff=-0.110D-07 RMSDP= 0.227D-06. It= 26 PL= 0.104D-06 DiagD=F ESCF= 3.046991 Diff= 0.696D-08 RMSDP= 0.952D-07. Energy= 0.111977031905 NIter= 27. Dipole moment= -0.224445 -0.003739 0.039095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000861071 0.001969480 0.001292136 2 1 0.000223171 -0.000497633 0.000228238 3 6 0.001571748 0.002541502 -0.001159782 4 1 0.000212214 -0.000467221 0.000117134 5 6 -0.001729619 0.002824504 -0.000440721 6 1 0.000125476 -0.000158526 -0.000147403 7 1 -0.001130366 -0.000460023 -0.002375095 8 6 -0.002609978 -0.000058096 -0.001846325 9 1 -0.000279234 -0.000297292 -0.000065892 10 1 0.001801366 0.002904743 -0.000386292 11 1 -0.000515826 -0.000215256 0.000173091 12 6 0.002939988 -0.003403230 0.004036405 13 1 -0.000597097 -0.000791907 -0.000496898 14 6 -0.000723322 -0.002789818 -0.001516664 15 1 0.000049056 -0.000576539 -0.000966550 16 1 0.001523492 -0.000524689 0.003554618 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036405 RMS 0.001600604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002699511 RMS 0.000796505 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 Eigenvalues --- -0.14367 -0.00036 0.00467 0.00899 0.01045 Eigenvalues --- 0.01473 0.01642 0.02027 0.02639 0.02962 Eigenvalues --- 0.03232 0.03662 0.03846 0.04372 0.05275 Eigenvalues --- 0.05563 0.05868 0.06991 0.07381 0.07814 Eigenvalues --- 0.09192 0.09733 0.11201 0.11612 0.11973 Eigenvalues --- 0.17059 0.19305 0.22737 0.23787 0.25632 Eigenvalues --- 0.27482 0.29715 0.32495 0.37526 0.37608 Eigenvalues --- 0.40253 0.41141 0.41865 0.42154 0.74554 Eigenvalues --- 0.78741 0.877181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00026 0.14861 -0.12147 0.00001 -0.12260 R6 R7 R8 R9 R10 1 -0.00467 -0.04518 0.41418 0.01142 0.07918 R11 R12 R13 R14 R15 1 -0.06708 -0.00426 -0.06638 0.45129 0.04379 R16 R17 R18 R19 R20 1 0.07899 -0.14403 -0.00415 -0.03729 -0.15525 R21 R22 A1 A2 A3 1 -0.00672 -0.04802 -0.04348 0.01630 0.03654 A4 A5 A6 A7 A8 1 -0.04831 0.04029 0.01778 0.04114 -0.08690 A9 A10 A11 A12 A13 1 -0.04420 -0.04518 0.11015 0.02879 -0.03559 A14 A15 A16 A17 A18 1 0.04345 -0.03133 -0.04467 -0.05367 0.06393 A19 A20 A21 A22 A23 1 0.02176 -0.01800 -0.05590 0.02339 -0.06565 A24 A25 A26 A27 A28 1 -0.01056 -0.14243 0.01387 0.20722 -0.00747 A29 A30 A31 A32 A33 1 -0.05241 -0.01507 -0.07158 0.02271 0.16526 A34 D1 D2 D3 D4 1 -0.08607 -0.00424 -0.06278 0.05350 -0.00504 D5 D6 D7 D8 D9 1 0.03072 -0.16724 0.05222 -0.02394 -0.02112 D10 D11 D12 D13 D14 1 -0.21907 0.00038 -0.07577 0.02107 0.22836 D15 D16 D17 D18 D19 1 0.00769 0.05358 -0.03081 0.17647 -0.04419 D20 D21 D22 D23 D24 1 0.00170 -0.02029 -0.02319 0.01835 0.01545 D25 D26 D27 D28 D29 1 0.02264 0.02230 -0.01590 -0.01624 -0.00025 D30 D31 D32 D33 D34 1 -0.03339 0.05904 -0.14973 0.03815 0.00502 D35 D36 D37 D38 D39 1 0.09745 -0.11132 -0.04787 -0.08101 0.01142 D40 D41 D42 D43 D44 1 -0.19734 0.11551 0.08237 0.17480 -0.03397 RFO step: Lambda0=2.341620529D-05 Lambda=-7.04402733D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.02750735 RMS(Int)= 0.00081779 Iteration 2 RMS(Cart)= 0.00071420 RMS(Int)= 0.00034053 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00034053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08201 0.00010 0.00000 -0.00088 -0.00088 2.08113 R2 2.63359 0.00213 0.00000 0.01026 0.01014 2.64372 R3 2.61412 0.00129 0.00000 0.00492 0.00481 2.61893 R4 2.08156 0.00014 0.00000 -0.00074 -0.00074 2.08082 R5 2.61835 0.00013 0.00000 -0.00179 -0.00179 2.61656 R6 2.07678 -0.00020 0.00000 -0.00016 -0.00016 2.07663 R7 2.07394 0.00225 0.00000 0.01333 0.01313 2.08707 R8 4.02134 -0.00270 0.00000 -0.01453 -0.01490 4.00644 R9 4.56227 -0.00125 0.00000 0.07338 0.07283 4.63510 R10 4.50739 -0.00007 0.00000 0.01364 0.01368 4.52108 R11 4.45035 -0.00066 0.00000 0.10403 0.10486 4.55521 R12 2.07633 -0.00028 0.00000 0.00047 0.00047 2.07680 R13 2.08793 -0.00139 0.00000 -0.01289 -0.01297 2.07497 R14 3.99282 -0.00154 0.00000 0.02247 0.02249 4.01531 R15 4.57196 -0.00191 0.00000 0.05345 0.05326 4.62521 R16 4.52905 -0.00113 0.00000 0.03819 0.03837 4.56741 R17 4.50790 -0.00105 0.00000 0.09302 0.09308 4.60098 R18 2.07798 0.00011 0.00000 0.00227 0.00227 2.08025 R19 2.07468 0.00187 0.00000 0.01464 0.01487 2.08955 R20 2.62069 0.00020 0.00000 -0.00262 -0.00250 2.61818 R21 2.07941 -0.00068 0.00000 0.00065 0.00065 2.08005 R22 2.08798 -0.00169 0.00000 -0.01266 -0.01254 2.07545 A1 2.07126 -0.00022 0.00000 -0.00114 -0.00082 2.07043 A2 2.08638 0.00035 0.00000 0.00520 0.00551 2.09189 A3 2.10987 -0.00008 0.00000 -0.00363 -0.00431 2.10556 A4 2.06995 -0.00019 0.00000 0.00400 0.00423 2.07418 A5 2.10775 0.00054 0.00000 -0.00762 -0.00820 2.09955 A6 2.08887 -0.00030 0.00000 0.00414 0.00446 2.09333 A7 2.09470 0.00020 0.00000 -0.00266 -0.00312 2.09157 A8 2.10254 0.00058 0.00000 0.04230 0.04296 2.14550 A9 1.75105 -0.00156 0.00000 -0.03541 -0.03522 1.71583 A10 2.22007 -0.00098 0.00000 -0.03725 -0.03821 2.18186 A11 2.00892 -0.00062 0.00000 -0.02983 -0.03021 1.97871 A12 1.76253 0.00052 0.00000 0.00358 0.00344 1.76597 A13 1.53292 0.00032 0.00000 -0.01004 -0.01003 1.52289 A14 2.09550 -0.00003 0.00000 -0.00039 -0.00072 2.09478 A15 2.09210 0.00144 0.00000 0.02527 0.02562 2.11771 A16 1.74947 -0.00135 0.00000 -0.02666 -0.02656 1.72291 A17 2.22060 -0.00148 0.00000 -0.03375 -0.03411 2.18649 A18 2.01092 -0.00124 0.00000 -0.01797 -0.01811 1.99281 A19 1.76052 0.00055 0.00000 -0.00054 -0.00064 1.75989 A20 1.52916 0.00027 0.00000 -0.00811 -0.00810 1.52106 A21 1.58536 -0.00087 0.00000 -0.00938 -0.00919 1.57617 A22 1.90539 0.00128 0.00000 0.00954 0.00909 1.91448 A23 2.05324 -0.00038 0.00000 -0.00803 -0.00795 2.04529 A24 1.71103 0.00104 0.00000 0.00705 0.00686 1.71789 A25 2.01399 0.00011 0.00000 -0.01758 -0.01833 1.99565 A26 2.08642 0.00039 0.00000 0.00743 0.00726 2.09368 A27 2.09952 -0.00075 0.00000 -0.00965 -0.00968 2.08984 A28 1.92190 0.00007 0.00000 -0.01300 -0.01350 1.90840 A29 1.59015 -0.00033 0.00000 -0.01957 -0.01948 1.57067 A30 1.71582 0.00064 0.00000 -0.00103 -0.00162 1.71420 A31 2.06076 -0.00067 0.00000 -0.02731 -0.02725 2.03352 A32 2.08577 0.00027 0.00000 -0.00185 -0.00209 2.08368 A33 2.07592 0.00074 0.00000 0.02417 0.02465 2.10057 A34 2.02251 -0.00107 0.00000 -0.01875 -0.01903 2.00349 D1 -0.00199 0.00012 0.00000 -0.00046 -0.00055 -0.00253 D2 -2.94810 -0.00017 0.00000 -0.00400 -0.00392 -2.95202 D3 2.94939 0.00047 0.00000 0.00267 0.00231 2.95170 D4 0.00327 0.00018 0.00000 -0.00087 -0.00106 0.00221 D5 0.00384 0.00044 0.00000 -0.01052 -0.01065 -0.00680 D6 -2.70619 0.00013 0.00000 -0.02938 -0.03020 -2.73639 D7 1.90987 0.00010 0.00000 -0.03111 -0.03097 1.87890 D8 1.96838 0.00024 0.00000 -0.06415 -0.06341 1.90496 D9 -2.94590 0.00015 0.00000 -0.01299 -0.01284 -2.95874 D10 0.62725 -0.00016 0.00000 -0.03185 -0.03239 0.59486 D11 -1.03988 -0.00019 0.00000 -0.03359 -0.03316 -1.07304 D12 -0.98137 -0.00005 0.00000 -0.06662 -0.06560 -1.04697 D13 2.94311 -0.00014 0.00000 0.00830 0.00820 2.95130 D14 -0.64929 -0.00001 0.00000 0.02115 0.02124 -0.62805 D15 1.04028 0.00012 0.00000 0.02709 0.02691 1.06719 D16 0.98311 0.00086 0.00000 0.05305 0.05211 1.03522 D17 -0.00091 -0.00044 0.00000 0.00475 0.00483 0.00393 D18 2.68988 -0.00031 0.00000 0.01761 0.01788 2.70776 D19 -1.90374 -0.00019 0.00000 0.02355 0.02355 -1.88019 D20 -1.96091 0.00056 0.00000 0.04951 0.04875 -1.91216 D21 -1.22976 -0.00012 0.00000 0.03740 0.03765 -1.19210 D22 0.89628 0.00024 0.00000 0.04376 0.04376 0.94004 D23 0.92744 -0.00027 0.00000 0.02324 0.02340 0.95084 D24 3.05347 0.00009 0.00000 0.02960 0.02951 3.08298 D25 -0.91366 -0.00025 0.00000 -0.00810 -0.00836 -0.92202 D26 1.21774 -0.00007 0.00000 -0.02212 -0.02211 1.19563 D27 -3.07047 0.00007 0.00000 0.00184 0.00162 -3.06885 D28 -0.93907 0.00024 0.00000 -0.01217 -0.01213 -0.95120 D29 0.01049 -0.00001 0.00000 -0.02267 -0.02262 -0.01213 D30 0.45783 0.00006 0.00000 -0.02650 -0.02664 0.43119 D31 -1.79338 0.00022 0.00000 0.01157 0.01161 -1.78177 D32 1.83021 0.00062 0.00000 0.00852 0.00859 1.83880 D33 -0.44000 -0.00068 0.00000 -0.02454 -0.02447 -0.46447 D34 0.00734 -0.00061 0.00000 -0.02836 -0.02849 -0.02115 D35 -2.24386 -0.00045 0.00000 0.00971 0.00976 -2.23410 D36 1.37973 -0.00005 0.00000 0.00666 0.00674 1.38647 D37 1.79773 -0.00007 0.00000 -0.02452 -0.02456 1.77317 D38 2.24507 0.00000 0.00000 -0.02834 -0.02858 2.21649 D39 -0.00613 0.00016 0.00000 0.00973 0.00967 0.00353 D40 -2.66573 0.00057 0.00000 0.00667 0.00665 -2.65908 D41 -1.79035 -0.00070 0.00000 -0.07909 -0.07885 -1.86919 D42 -1.34300 -0.00063 0.00000 -0.08291 -0.08287 -1.42587 D43 2.68897 -0.00047 0.00000 -0.04484 -0.04462 2.64436 D44 0.02938 -0.00007 0.00000 -0.04789 -0.04764 -0.01826 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.104893 0.001800 NO RMS Displacement 0.027665 0.001200 NO Predicted change in Energy=-2.855596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141498 -0.180000 0.177207 2 1 0 0.039721 0.074360 1.243872 3 6 0 1.418127 -0.171897 -0.394941 4 1 0 2.281423 0.090383 0.236245 5 6 0 -0.988511 -0.281978 -0.618617 6 1 0 -1.982493 -0.114924 -0.180802 7 1 0 -1.014354 -0.872174 -1.551766 8 6 0 1.568637 -0.263364 -1.768316 9 1 0 2.549734 -0.077958 -2.227513 10 1 0 0.897774 -0.884751 -2.376163 11 1 0 -0.926176 2.100474 -0.846221 12 6 0 -0.731376 1.495602 -1.745105 13 1 0 -1.623101 1.311088 -2.372359 14 6 0 0.527013 1.503061 -2.324728 15 1 0 1.324704 2.114597 -1.876073 16 1 0 0.644159 1.309870 -3.399516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101287 0.000000 3 C 1.398999 2.155540 0.000000 4 H 2.157747 2.457804 1.101121 0.000000 5 C 1.385877 2.157105 2.419515 3.400281 0.000000 6 H 2.154934 2.480901 3.407831 4.289179 1.098903 7 H 2.191905 3.134102 2.783091 3.871130 1.104431 8 C 2.414277 3.394838 1.384622 2.156726 2.803776 9 H 3.404803 4.286477 2.155848 2.484035 3.892216 10 H 2.754691 3.841979 2.168910 3.112884 2.647711 11 H 2.718068 3.067015 3.295918 3.937117 2.394111 12 C 2.695336 3.398310 3.037081 3.870058 2.120115 13 H 3.440558 4.167925 3.918991 4.851829 2.452789 14 C 3.039900 3.874732 2.706223 3.410600 2.897238 15 H 3.298653 3.943071 2.725901 3.078090 3.560299 16 H 3.907087 4.842818 3.438333 4.169718 3.596247 6 7 8 9 10 6 H 0.000000 7 H 1.841266 0.000000 8 C 3.892654 2.662591 0.000000 9 H 4.973074 3.713507 1.098994 0.000000 10 H 3.702455 2.082312 1.098025 1.844447 0.000000 11 H 2.542946 3.056502 3.558382 4.328450 3.818257 12 C 2.570240 2.392451 2.895610 3.670761 2.952701 13 H 2.639242 2.410514 3.609842 4.400338 3.343132 14 C 3.675855 2.935136 2.124813 2.569138 2.416972 15 H 4.333851 3.807515 2.392867 2.536041 3.070578 16 H 4.391976 3.305474 2.447558 2.632656 2.434735 11 12 13 14 15 11 H 0.000000 12 C 1.100823 0.000000 13 H 1.854167 1.105742 0.000000 14 C 2.157463 1.385482 2.159192 0.000000 15 H 2.475330 2.151226 3.095397 1.100717 0.000000 16 H 3.100052 2.159553 2.489080 1.098279 1.852460 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 1.237554 0.715228 -0.300555 2 1 0 1.785664 1.252430 -1.090379 3 6 0 1.259766 -0.683594 -0.301966 4 1 0 1.821464 -1.205112 -1.092523 5 6 0 0.370339 1.406999 0.530134 6 1 0 0.237691 2.490283 0.401723 7 1 0 0.085812 1.046795 1.534656 8 6 0 0.410767 -1.396484 0.527592 9 1 0 0.300540 -2.482394 0.399379 10 1 0 0.157462 -1.034282 1.532731 11 1 0 -1.279395 1.218757 -1.194601 12 6 0 -1.457070 0.673046 -0.255217 13 1 0 -2.074867 1.220832 0.480258 14 6 0 -1.445748 -0.712366 -0.247112 15 1 0 -1.254817 -1.256431 -1.184725 16 1 0 -2.033207 -1.267848 0.496223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767594 3.8497757 2.4717940 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 124.9425253306 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= 0.695D+00 DiagD=T ESCF= 8.835672 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.456348 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.095280 Diff=-0.361D+00 RMSDP= 0.251D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.048357 Diff=-0.469D-01 RMSDP= 0.306D-03. It= 5 PL= 0.595D-03 DiagD=F ESCF= 3.060421 Diff= 0.121D-01 RMSDP= 0.177D-03. It= 6 PL= 0.269D-03 DiagD=F ESCF= 3.060241 Diff=-0.180D-03 RMSDP= 0.212D-03. It= 7 PL= 0.711D-04 DiagD=F ESCF= 3.060067 Diff=-0.174D-03 RMSDP= 0.574D-04. It= 8 PL= 0.410D-04 DiagD=F ESCF= 3.060115 Diff= 0.479D-04 RMSDP= 0.434D-04. 3-point extrapolation. It= 9 PL= 0.254D-04 DiagD=F ESCF= 3.060106 Diff=-0.931D-05 RMSDP= 0.882D-04. It= 10 PL= 0.856D-04 DiagD=F ESCF= 3.060098 Diff=-0.762D-05 RMSDP= 0.537D-04. It= 11 PL= 0.307D-04 DiagD=F ESCF= 3.060112 Diff= 0.142D-04 RMSDP= 0.405D-04. It= 12 PL= 0.199D-04 DiagD=F ESCF= 3.060104 Diff=-0.811D-05 RMSDP= 0.912D-04. It= 13 PL= 0.321D-05 DiagD=F ESCF= 3.060078 Diff=-0.256D-04 RMSDP= 0.867D-05. 4-point extrapolation. It= 14 PL= 0.204D-05 DiagD=F ESCF= 3.060094 Diff= 0.151D-04 RMSDP= 0.663D-05. It= 15 PL= 0.314D-05 DiagD=F ESCF= 3.060094 Diff= 0.386D-06 RMSDP= 0.299D-04. It= 16 PL= 0.169D-05 DiagD=F ESCF= 3.060091 Diff=-0.337D-05 RMSDP= 0.358D-05. It= 17 PL= 0.930D-06 DiagD=F ESCF= 3.060093 Diff= 0.256D-05 RMSDP= 0.268D-05. 3-point extrapolation. It= 18 PL= 0.654D-06 DiagD=F ESCF= 3.060093 Diff=-0.357D-07 RMSDP= 0.631D-05. It= 19 PL= 0.258D-05 DiagD=F ESCF= 3.060093 Diff=-0.197D-07 RMSDP= 0.317D-05. It= 20 PL= 0.784D-06 DiagD=F ESCF= 3.060093 Diff= 0.384D-07 RMSDP= 0.240D-05. It= 21 PL= 0.627D-06 DiagD=F ESCF= 3.060093 Diff=-0.284D-07 RMSDP= 0.684D-05. It= 22 PL= 0.268D-06 DiagD=F ESCF= 3.060093 Diff=-0.135D-06 RMSDP= 0.170D-06. It= 23 PL= 0.159D-06 DiagD=F ESCF= 3.060093 Diff= 0.964D-07 RMSDP= 0.132D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.060093 Diff=-0.792D-10 RMSDP= 0.263D-06. It= 25 PL= 0.269D-07 DiagD=F ESCF= 3.060093 Diff=-0.221D-09 RMSDP= 0.360D-07. Energy= 0.112458551505 NIter= 26. Dipole moment= -0.226733 0.001089 0.040998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846626 -0.001316615 -0.004320483 2 1 -0.000274533 -0.000766944 -0.000077638 3 6 -0.004125289 0.000660381 -0.000567786 4 1 -0.000097996 -0.000510386 0.000044905 5 6 -0.001245660 0.003090869 -0.001658613 6 1 -0.000116727 0.000335968 0.001014619 7 1 0.002661568 0.001655527 0.002702848 8 6 0.002264676 0.002992282 -0.000520242 9 1 0.000432604 0.000215690 0.000356818 10 1 -0.002149654 0.000941436 -0.001088641 11 1 0.000615601 -0.000359695 -0.000225819 12 6 -0.003382750 -0.000194541 -0.001699001 13 1 0.003217143 -0.002679194 0.002991854 14 6 0.001033298 -0.000967245 0.003238941 15 1 0.000180150 -0.000219810 -0.000173419 16 1 0.000140943 -0.002877725 -0.000018343 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320483 RMS 0.001801020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003524495 RMS 0.000874806 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- -0.14332 0.00054 0.00468 0.00899 0.01060 Eigenvalues --- 0.01588 0.01709 0.02112 0.02653 0.03052 Eigenvalues --- 0.03220 0.03646 0.03832 0.04376 0.05262 Eigenvalues --- 0.05557 0.05928 0.07099 0.07301 0.07850 Eigenvalues --- 0.09184 0.09749 0.11164 0.11622 0.11982 Eigenvalues --- 0.17050 0.19163 0.22655 0.23628 0.25712 Eigenvalues --- 0.27413 0.29722 0.32564 0.37517 0.37614 Eigenvalues --- 0.40256 0.41145 0.41874 0.42170 0.74629 Eigenvalues --- 0.78797 0.878151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00035 0.14832 -0.12115 -0.00005 -0.12283 R6 R7 R8 R9 R10 1 -0.00464 -0.04523 0.41369 0.01451 0.08590 R11 R12 R13 R14 R15 1 -0.05926 -0.00420 -0.06829 0.44919 0.05078 R16 R17 R18 R19 R20 1 0.08623 -0.13323 -0.00401 -0.03761 -0.15460 R21 R22 A1 A2 A3 1 -0.00665 -0.04894 -0.04260 0.01760 0.03413 A4 A5 A6 A7 A8 1 -0.04715 0.03773 0.01894 0.04046 -0.09061 A9 A10 A11 A12 A13 1 -0.04319 -0.04433 0.10917 0.02830 -0.03752 A14 A15 A16 A17 A18 1 0.04314 -0.03275 -0.04522 -0.05477 0.06229 A19 A20 A21 A22 A23 1 0.02134 -0.01828 -0.05717 0.02111 -0.06638 A24 A25 A26 A27 A28 1 -0.01359 -0.14088 0.01591 0.21247 -0.00706 A29 A30 A31 A32 A33 1 -0.05491 -0.01483 -0.07390 0.02081 0.16780 A34 D1 D2 D3 D4 1 -0.08910 -0.00426 -0.06233 0.05284 -0.00523 D5 D6 D7 D8 D9 1 0.02873 -0.16946 0.04840 -0.02695 -0.02268 D10 D11 D12 D13 D14 1 -0.22087 -0.00300 -0.07835 0.02144 0.23069 D15 D16 D17 D18 D19 1 0.01039 0.05506 -0.03002 0.17923 -0.04108 D20 D21 D22 D23 D24 1 0.00359 -0.01653 -0.01871 0.02077 0.01859 D25 D26 D27 D28 D29 1 0.02134 0.01977 -0.01627 -0.01784 -0.00104 D30 D31 D32 D33 D34 1 -0.03344 0.06183 -0.14801 0.03818 0.00578 D35 D36 D37 D38 D39 1 0.10105 -0.10879 -0.05083 -0.08323 0.01204 D40 D41 D42 D43 D44 1 -0.19780 0.10633 0.07393 0.16920 -0.04064 RFO step: Lambda0=1.984150705D-08 Lambda=-1.81586426D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02509378 RMS(Int)= 0.00052720 Iteration 2 RMS(Cart)= 0.00049818 RMS(Int)= 0.00017421 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00017421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08113 -0.00023 0.00000 0.00051 0.00051 2.08164 R2 2.64372 -0.00241 0.00000 0.00300 0.00289 2.64662 R3 2.61893 -0.00352 0.00000 -0.00093 -0.00101 2.61791 R4 2.08082 -0.00017 0.00000 0.00048 0.00048 2.08130 R5 2.61656 -0.00118 0.00000 -0.00042 -0.00044 2.61612 R6 2.07663 0.00056 0.00000 -0.00019 -0.00019 2.07643 R7 2.08707 -0.00227 0.00000 0.00142 0.00162 2.08869 R8 4.00644 -0.00087 0.00000 -0.00330 -0.00329 4.00315 R9 4.63510 -0.00258 0.00000 -0.05132 -0.05152 4.58358 R10 4.52108 -0.00095 0.00000 -0.04988 -0.04996 4.47112 R11 4.55521 -0.00008 0.00000 -0.14300 -0.14296 4.41225 R12 2.07680 0.00027 0.00000 0.00041 0.00041 2.07721 R13 2.07497 0.00130 0.00000 -0.00089 -0.00082 2.07415 R14 4.01531 -0.00147 0.00000 -0.00718 -0.00692 4.00840 R15 4.62521 -0.00125 0.00000 -0.06029 -0.06047 4.56474 R16 4.56741 -0.00048 0.00000 -0.05643 -0.05645 4.51096 R17 4.60098 -0.00121 0.00000 -0.13250 -0.13251 4.46847 R18 2.08025 -0.00049 0.00000 -0.00087 -0.00087 2.07938 R19 2.08955 -0.00244 0.00000 0.00208 0.00230 2.09185 R20 2.61818 -0.00023 0.00000 -0.00264 -0.00253 2.61565 R21 2.08005 -0.00006 0.00000 -0.00088 -0.00088 2.07917 R22 2.07545 0.00143 0.00000 0.00046 0.00057 2.07601 A1 2.07043 -0.00011 0.00000 -0.00264 -0.00251 2.06793 A2 2.09189 -0.00064 0.00000 -0.00097 -0.00082 2.09107 A3 2.10556 0.00075 0.00000 0.00579 0.00540 2.11095 A4 2.07418 -0.00045 0.00000 -0.00272 -0.00260 2.07157 A5 2.09955 0.00068 0.00000 0.00708 0.00676 2.10631 A6 2.09333 -0.00019 0.00000 -0.00274 -0.00260 2.09073 A7 2.09157 0.00025 0.00000 -0.00082 -0.00099 2.09058 A8 2.14550 -0.00259 0.00000 0.00406 0.00420 2.14970 A9 1.71583 0.00002 0.00000 0.01669 0.01673 1.73256 A10 2.18186 -0.00029 0.00000 0.02231 0.02157 2.20344 A11 1.97871 0.00205 0.00000 -0.00170 -0.00168 1.97703 A12 1.76597 0.00017 0.00000 0.00379 0.00363 1.76960 A13 1.52289 0.00045 0.00000 0.01726 0.01740 1.54028 A14 2.09478 0.00055 0.00000 -0.00349 -0.00359 2.09119 A15 2.11771 -0.00122 0.00000 0.00733 0.00740 2.12511 A16 1.72291 -0.00038 0.00000 0.01416 0.01421 1.73712 A17 2.18649 0.00007 0.00000 0.02100 0.02085 2.20734 A18 1.99281 0.00070 0.00000 -0.00118 -0.00118 1.99163 A19 1.75989 0.00013 0.00000 0.00577 0.00576 1.76565 A20 1.52106 0.00018 0.00000 0.00830 0.00829 1.52935 A21 1.57617 0.00018 0.00000 0.01390 0.01404 1.59021 A22 1.91448 -0.00017 0.00000 0.00852 0.00810 1.92258 A23 2.04529 -0.00002 0.00000 0.01434 0.01365 2.05894 A24 1.71789 -0.00081 0.00000 0.01891 0.01867 1.73656 A25 1.99565 0.00056 0.00000 0.00051 0.00038 1.99603 A26 2.09368 -0.00033 0.00000 0.00922 0.00899 2.10267 A27 2.08984 -0.00004 0.00000 -0.00744 -0.00714 2.08271 A28 1.90840 0.00001 0.00000 0.00156 0.00136 1.90975 A29 1.57067 0.00011 0.00000 0.01919 0.01923 1.58990 A30 1.71420 -0.00029 0.00000 0.00148 0.00133 1.71553 A31 2.03352 0.00051 0.00000 0.02332 0.02311 2.05662 A32 2.08368 -0.00003 0.00000 0.00641 0.00628 2.08996 A33 2.10057 -0.00021 0.00000 -0.00346 -0.00342 2.09715 A34 2.00349 0.00038 0.00000 0.00165 0.00163 2.00511 D1 -0.00253 0.00005 0.00000 0.00056 0.00057 -0.00196 D2 -2.95202 -0.00019 0.00000 -0.00863 -0.00855 -2.96057 D3 2.95170 -0.00003 0.00000 0.01358 0.01348 2.96518 D4 0.00221 -0.00027 0.00000 0.00439 0.00436 0.00657 D5 -0.00680 -0.00002 0.00000 0.02044 0.02040 0.01360 D6 -2.73639 0.00033 0.00000 0.01639 0.01631 -2.72008 D7 1.87890 0.00028 0.00000 0.03558 0.03540 1.91430 D8 1.90496 0.00064 0.00000 0.06453 0.06490 1.96986 D9 -2.95874 0.00000 0.00000 0.00743 0.00749 -2.95125 D10 0.59486 0.00034 0.00000 0.00338 0.00340 0.59826 D11 -1.07304 0.00030 0.00000 0.02257 0.02249 -1.05055 D12 -1.04697 0.00065 0.00000 0.05152 0.05199 -0.99499 D13 2.95130 0.00015 0.00000 -0.00434 -0.00439 2.94691 D14 -0.62805 0.00044 0.00000 0.00242 0.00238 -0.62567 D15 1.06719 0.00005 0.00000 -0.01939 -0.01943 1.04776 D16 1.03522 -0.00071 0.00000 -0.03169 -0.03191 1.00331 D17 0.00393 -0.00006 0.00000 -0.01365 -0.01363 -0.00970 D18 2.70776 0.00022 0.00000 -0.00689 -0.00686 2.70090 D19 -1.88019 -0.00016 0.00000 -0.02870 -0.02867 -1.90886 D20 -1.91216 -0.00092 0.00000 -0.04100 -0.04115 -1.95331 D21 -1.19210 -0.00012 0.00000 -0.05078 -0.05066 -1.24276 D22 0.94004 -0.00045 0.00000 -0.03286 -0.03268 0.90736 D23 0.95084 0.00021 0.00000 -0.04501 -0.04492 0.90592 D24 3.08298 -0.00012 0.00000 -0.02709 -0.02694 3.05604 D25 -0.92202 0.00093 0.00000 0.00348 0.00348 -0.91854 D26 1.19563 0.00095 0.00000 0.01863 0.01868 1.21431 D27 -3.06885 0.00043 0.00000 0.00078 0.00070 -3.06816 D28 -0.95120 0.00044 0.00000 0.01592 0.01590 -0.93531 D29 -0.01213 0.00005 0.00000 0.01769 0.01766 0.00552 D30 0.43119 0.00032 0.00000 0.02512 0.02499 0.45618 D31 -1.78177 -0.00008 0.00000 -0.01014 -0.01025 -1.79202 D32 1.83880 -0.00051 0.00000 -0.02142 -0.02142 1.81738 D33 -0.46447 0.00092 0.00000 0.00441 0.00453 -0.45994 D34 -0.02115 0.00118 0.00000 0.01185 0.01187 -0.00928 D35 -2.23410 0.00078 0.00000 -0.02342 -0.02338 -2.25748 D36 1.38647 0.00036 0.00000 -0.03470 -0.03455 1.35192 D37 1.77317 0.00000 0.00000 0.04536 0.04549 1.81866 D38 2.21649 0.00026 0.00000 0.05279 0.05283 2.26932 D39 0.00353 -0.00014 0.00000 0.01752 0.01759 0.02112 D40 -2.65908 -0.00056 0.00000 0.00625 0.00641 -2.65266 D41 -1.86919 0.00059 0.00000 0.05064 0.05061 -1.81858 D42 -1.42587 0.00085 0.00000 0.05807 0.05795 -1.36792 D43 2.64436 0.00045 0.00000 0.02281 0.02270 2.66706 D44 -0.01826 0.00003 0.00000 0.01153 0.01153 -0.00672 Item Value Threshold Converged? Maximum Force 0.003524 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.100381 0.001800 NO RMS Displacement 0.024975 0.001200 NO Predicted change in Energy=-6.775784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144678 -0.189307 0.182796 2 1 0 0.053305 0.037483 1.256872 3 6 0 1.420675 -0.185217 -0.394524 4 1 0 2.288665 0.046000 0.242783 5 6 0 -0.992980 -0.266909 -0.603892 6 1 0 -1.980058 -0.089147 -0.155067 7 1 0 -1.038851 -0.843875 -1.545520 8 6 0 1.574492 -0.251032 -1.768766 9 1 0 2.559965 -0.063251 -2.218043 10 1 0 0.901469 -0.848057 -2.397503 11 1 0 -0.958538 2.122910 -0.880274 12 6 0 -0.733229 1.493042 -1.753941 13 1 0 -1.611068 1.257968 -2.385998 14 6 0 0.528010 1.508500 -2.323932 15 1 0 1.316346 2.140232 -1.888054 16 1 0 0.653897 1.283049 -3.391733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101555 0.000000 3 C 1.400529 2.155552 0.000000 4 H 2.157695 2.454645 1.101376 0.000000 5 C 1.385340 2.156342 2.424095 3.403522 0.000000 6 H 2.153761 2.478743 3.410505 4.289352 1.098802 7 H 2.194601 3.134166 2.794260 3.881013 1.105285 8 C 2.420076 3.398784 1.384389 2.155133 2.819414 9 H 3.407862 4.285852 2.153620 2.478145 3.907733 10 H 2.768506 3.854610 2.172753 3.113641 2.672772 11 H 2.773725 3.152812 3.350233 4.014865 2.405995 12 C 2.711451 3.435445 3.050225 3.900344 2.118375 13 H 3.431610 4.186911 3.903872 4.856673 2.425527 14 C 3.051750 3.900179 2.718114 3.439017 2.902417 15 H 3.329861 3.988406 2.765725 3.141923 3.574407 16 H 3.899281 4.849915 3.424473 4.172824 3.589795 6 7 8 9 10 6 H 0.000000 7 H 1.840881 0.000000 8 C 3.907052 2.689026 0.000000 9 H 4.986817 3.743413 1.099213 0.000000 10 H 3.729298 2.119135 1.097592 1.843566 0.000000 11 H 2.542169 3.041516 3.583471 4.353022 3.819458 12 C 2.571828 2.366015 2.892679 3.671862 2.926970 13 H 2.632095 2.334862 3.578526 4.378510 3.278462 14 C 3.680605 2.931663 2.121152 2.571081 2.387099 15 H 4.340467 3.816959 2.408114 2.551631 3.059662 16 H 4.392794 3.285986 2.415558 2.612120 2.364614 11 12 13 14 15 11 H 0.000000 12 C 1.100360 0.000000 13 H 1.855027 1.106958 0.000000 14 C 2.161360 1.384144 2.154594 0.000000 15 H 2.488176 2.153509 3.097756 1.100249 0.000000 16 H 3.100442 2.156520 2.478346 1.098578 1.853281 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 1.256533 0.701117 -0.291802 2 1 0 1.838985 1.226258 -1.065365 3 6 0 1.261934 -0.699394 -0.287368 4 1 0 1.845684 -1.228364 -1.057079 5 6 0 0.383052 1.412751 0.514284 6 1 0 0.266027 2.495657 0.369418 7 1 0 0.070672 1.070042 1.517591 8 6 0 0.386809 -1.406656 0.519149 9 1 0 0.271835 -2.491143 0.381528 10 1 0 0.103684 -1.048837 1.517404 11 1 0 -1.311445 1.248547 -1.185871 12 6 0 -1.454565 0.687375 -0.250245 13 1 0 -2.035379 1.227512 0.521936 14 6 0 -1.455987 -0.696759 -0.255082 15 1 0 -1.293049 -1.239530 -1.198163 16 1 0 -2.023671 -1.250748 0.504987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762337 3.8389081 2.4512662 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 124.8151333281 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= 8.800563 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.442064 Diff=-0.536D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.082531 Diff=-0.360D+00 RMSDP= 0.249D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.036128 Diff=-0.464D-01 RMSDP= 0.280D-03. It= 5 PL= 0.558D-03 DiagD=F ESCF= 3.048153 Diff= 0.120D-01 RMSDP= 0.154D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.048010 Diff=-0.142D-03 RMSDP= 0.175D-03. It= 7 PL= 0.638D-04 DiagD=F ESCF= 3.047887 Diff=-0.123D-03 RMSDP= 0.480D-04. It= 8 PL= 0.372D-04 DiagD=F ESCF= 3.047920 Diff= 0.331D-04 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.228D-04 DiagD=F ESCF= 3.047913 Diff=-0.650D-05 RMSDP= 0.719D-04. It= 10 PL= 0.758D-04 DiagD=F ESCF= 3.047908 Diff=-0.566D-05 RMSDP= 0.452D-04. It= 11 PL= 0.277D-04 DiagD=F ESCF= 3.047918 Diff= 0.104D-04 RMSDP= 0.340D-04. It= 12 PL= 0.178D-04 DiagD=F ESCF= 3.047912 Diff=-0.574D-05 RMSDP= 0.750D-04. It= 13 PL= 0.244D-05 DiagD=F ESCF= 3.047895 Diff=-0.174D-04 RMSDP= 0.766D-05. 4-point extrapolation. It= 14 PL= 0.190D-05 DiagD=F ESCF= 3.047905 Diff= 0.101D-04 RMSDP= 0.586D-05. It= 15 PL= 0.318D-05 DiagD=F ESCF= 3.047905 Diff= 0.387D-07 RMSDP= 0.253D-04. It= 16 PL= 0.151D-05 DiagD=F ESCF= 3.047903 Diff=-0.235D-05 RMSDP= 0.335D-05. It= 17 PL= 0.871D-06 DiagD=F ESCF= 3.047905 Diff= 0.198D-05 RMSDP= 0.251D-05. 3-point extrapolation. It= 18 PL= 0.655D-06 DiagD=F ESCF= 3.047905 Diff=-0.313D-07 RMSDP= 0.587D-05. It= 19 PL= 0.251D-05 DiagD=F ESCF= 3.047905 Diff=-0.175D-07 RMSDP= 0.297D-05. It= 20 PL= 0.776D-06 DiagD=F ESCF= 3.047905 Diff= 0.341D-07 RMSDP= 0.225D-05. It= 21 PL= 0.587D-06 DiagD=F ESCF= 3.047905 Diff=-0.250D-07 RMSDP= 0.642D-05. It= 22 PL= 0.242D-06 DiagD=F ESCF= 3.047905 Diff=-0.119D-06 RMSDP= 0.156D-06. It= 23 PL= 0.150D-06 DiagD=F ESCF= 3.047905 Diff= 0.850D-07 RMSDP= 0.122D-06. It= 24 PL= 0.859D-07 DiagD=F ESCF= 3.047905 Diff=-0.760D-10 RMSDP= 0.209D-06. It= 25 PL= 0.276D-07 DiagD=F ESCF= 3.047905 Diff=-0.140D-09 RMSDP= 0.406D-07. Energy= 0.112010626635 NIter= 26. Dipole moment= -0.225695 0.002523 0.043604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002098072 -0.001655524 -0.005402369 2 1 -0.000280427 -0.000222231 -0.000319223 3 6 -0.005617193 0.000444600 -0.000425165 4 1 -0.000253408 -0.000098547 -0.000017727 5 6 -0.000260239 0.002509507 -0.002162270 6 1 -0.000191892 0.000292509 0.001103164 7 1 0.003333538 0.000907861 0.003475951 8 6 0.001932295 0.002884526 0.000603186 9 1 0.000393494 0.000173216 0.000294511 10 1 -0.002352359 -0.000272355 -0.000371901 11 1 0.001220960 -0.000898403 0.000168558 12 6 -0.004999655 -0.000083508 -0.002503233 13 1 0.003154826 -0.001019378 0.003038311 14 6 0.001610482 -0.000813731 0.002787729 15 1 0.000139986 -0.000473854 0.000204581 16 1 0.000071521 -0.001674690 -0.000474104 ------------------------------------------------------------------- Cartesian Forces: Max 0.005617193 RMS 0.001997736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004622441 RMS 0.001050495 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 Eigenvalues --- -0.14308 0.00397 0.00636 0.00890 0.00988 Eigenvalues --- 0.01531 0.01781 0.02014 0.02633 0.03133 Eigenvalues --- 0.03284 0.03675 0.03886 0.04383 0.05275 Eigenvalues --- 0.05613 0.06111 0.07288 0.07381 0.07907 Eigenvalues --- 0.09379 0.10026 0.11226 0.11772 0.12024 Eigenvalues --- 0.17078 0.19375 0.22807 0.23821 0.26321 Eigenvalues --- 0.27728 0.29814 0.32984 0.37526 0.37651 Eigenvalues --- 0.40257 0.41173 0.41913 0.42225 0.74718 Eigenvalues --- 0.78883 0.883131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00026 0.14470 -0.12171 0.00011 -0.12299 R6 R7 R8 R9 R10 1 -0.00449 -0.04541 0.41561 0.01059 0.08700 R11 R12 R13 R14 R15 1 -0.05704 -0.00431 -0.06564 0.44817 0.04840 R16 R17 R18 R19 R20 1 0.08423 -0.12915 -0.00430 -0.03943 -0.15423 R21 R22 A1 A2 A3 1 -0.00686 -0.04869 -0.04308 0.01604 0.03526 A4 A5 A6 A7 A8 1 -0.04778 0.03912 0.01760 0.04044 -0.09471 A9 A10 A11 A12 A13 1 -0.04243 -0.04237 0.11197 0.02778 -0.03888 A14 A15 A16 A17 A18 1 0.04295 -0.03414 -0.04414 -0.05551 0.06224 A19 A20 A21 A22 A23 1 0.02082 -0.01824 -0.05708 0.01887 -0.06425 A24 A25 A26 A27 A28 1 -0.01722 -0.13683 0.01318 0.21193 -0.00600 A29 A30 A31 A32 A33 1 -0.05392 -0.01284 -0.07384 0.02048 0.16508 A34 D1 D2 D3 D4 1 -0.08945 -0.00369 -0.06095 0.05140 -0.00587 D5 D6 D7 D8 D9 1 0.02719 -0.17001 0.04766 -0.03010 -0.02282 D10 D11 D12 D13 D14 1 -0.22001 -0.00234 -0.08011 0.02124 0.22995 D15 D16 D17 D18 D19 1 0.00927 0.05579 -0.02988 0.17882 -0.04186 D20 D21 D22 D23 D24 1 0.00466 -0.01336 -0.01969 0.02429 0.01797 D25 D26 D27 D28 D29 1 0.02313 0.02084 -0.01449 -0.01678 -0.00217 D30 D31 D32 D33 D34 1 -0.03591 0.05930 -0.14960 0.03935 0.00561 D35 D36 D37 D38 D39 1 0.10082 -0.10808 -0.05477 -0.08851 0.00670 D40 D41 D42 D43 D44 1 -0.20220 0.10882 0.07508 0.17029 -0.03861 RFO step: Lambda0=9.660425945D-08 Lambda=-5.84524275D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01145841 RMS(Int)= 0.00018675 Iteration 2 RMS(Cart)= 0.00014755 RMS(Int)= 0.00007564 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08164 -0.00033 0.00000 0.00050 0.00050 2.08214 R2 2.64662 -0.00462 0.00000 -0.01137 -0.01140 2.63522 R3 2.61791 -0.00423 0.00000 -0.00242 -0.00246 2.61545 R4 2.08130 -0.00023 0.00000 0.00070 0.00070 2.08200 R5 2.61612 -0.00214 0.00000 -0.00059 -0.00057 2.61555 R6 2.07643 0.00067 0.00000 0.00040 0.00040 2.07683 R7 2.08869 -0.00270 0.00000 -0.00582 -0.00587 2.08281 R8 4.00315 -0.00117 0.00000 0.00233 0.00219 4.00534 R9 4.58358 -0.00245 0.00000 -0.04379 -0.04394 4.53965 R10 4.47112 -0.00089 0.00000 0.00147 0.00151 4.47263 R11 4.41225 0.00094 0.00000 -0.04043 -0.04021 4.37204 R12 2.07721 0.00026 0.00000 -0.00025 -0.00025 2.07696 R13 2.07415 0.00148 0.00000 0.00644 0.00644 2.08059 R14 4.00840 -0.00179 0.00000 -0.00768 -0.00761 4.00078 R15 4.56474 -0.00106 0.00000 -0.02625 -0.02627 4.53847 R16 4.51096 -0.00021 0.00000 -0.01673 -0.01674 4.49422 R17 4.46847 -0.00021 0.00000 -0.03973 -0.03973 4.42874 R18 2.07938 -0.00063 0.00000 -0.00118 -0.00118 2.07819 R19 2.09185 -0.00291 0.00000 -0.01223 -0.01217 2.07967 R20 2.61565 -0.00017 0.00000 0.00240 0.00243 2.61808 R21 2.07917 -0.00009 0.00000 -0.00067 -0.00067 2.07850 R22 2.07601 0.00134 0.00000 0.00303 0.00303 2.07904 A1 2.06793 -0.00016 0.00000 0.00077 0.00083 2.06876 A2 2.09107 -0.00081 0.00000 -0.00495 -0.00489 2.08618 A3 2.11095 0.00097 0.00000 0.00330 0.00315 2.11411 A4 2.07157 -0.00045 0.00000 -0.00173 -0.00171 2.06986 A5 2.10631 0.00066 0.00000 0.00537 0.00529 2.11160 A6 2.09073 -0.00016 0.00000 -0.00329 -0.00324 2.08748 A7 2.09058 0.00021 0.00000 0.00066 0.00054 2.09112 A8 2.14970 -0.00275 0.00000 -0.03036 -0.03023 2.11947 A9 1.73256 0.00000 0.00000 0.01403 0.01412 1.74667 A10 2.20344 -0.00047 0.00000 0.01469 0.01447 2.21790 A11 1.97703 0.00224 0.00000 0.02357 0.02344 2.00047 A12 1.76960 0.00002 0.00000 -0.00087 -0.00089 1.76871 A13 1.54028 0.00036 0.00000 0.00756 0.00760 1.54788 A14 2.09119 0.00058 0.00000 0.00055 0.00051 2.09170 A15 2.12511 -0.00156 0.00000 -0.00998 -0.00994 2.11518 A16 1.73712 -0.00037 0.00000 0.00633 0.00636 1.74348 A17 2.20734 0.00002 0.00000 0.00967 0.00966 2.21700 A18 1.99163 0.00098 0.00000 0.00879 0.00878 2.00041 A19 1.76565 -0.00004 0.00000 0.00151 0.00151 1.76716 A20 1.52935 0.00003 0.00000 0.00239 0.00239 1.53174 A21 1.59021 0.00021 0.00000 0.00247 0.00252 1.59273 A22 1.92258 -0.00061 0.00000 -0.00328 -0.00340 1.91918 A23 2.05894 0.00004 0.00000 0.00315 0.00310 2.06204 A24 1.73656 -0.00124 0.00000 -0.00565 -0.00568 1.73088 A25 1.99603 0.00069 0.00000 0.01737 0.01719 2.01322 A26 2.10267 -0.00050 0.00000 -0.00834 -0.00840 2.09427 A27 2.08271 0.00008 0.00000 0.00284 0.00282 2.08552 A28 1.90975 -0.00020 0.00000 0.00479 0.00472 1.91448 A29 1.58990 0.00002 0.00000 0.00717 0.00718 1.59708 A30 1.71553 -0.00066 0.00000 -0.00118 -0.00128 1.71424 A31 2.05662 0.00049 0.00000 0.01092 0.01093 2.06756 A32 2.08996 -0.00005 0.00000 0.00172 0.00169 2.09166 A33 2.09715 -0.00028 0.00000 -0.00520 -0.00514 2.09201 A34 2.00511 0.00048 0.00000 0.00343 0.00340 2.00851 D1 -0.00196 0.00005 0.00000 0.00155 0.00153 -0.00043 D2 -2.96057 -0.00025 0.00000 -0.00021 -0.00021 -2.96079 D3 2.96518 -0.00002 0.00000 -0.00468 -0.00477 2.96041 D4 0.00657 -0.00032 0.00000 -0.00645 -0.00652 0.00005 D5 0.01360 -0.00017 0.00000 0.00260 0.00261 0.01621 D6 -2.72008 0.00022 0.00000 0.01522 0.01498 -2.70510 D7 1.91430 -0.00007 0.00000 0.01106 0.01112 1.92542 D8 1.96986 0.00017 0.00000 0.02838 0.02854 1.99840 D9 -2.95125 -0.00016 0.00000 0.00835 0.00840 -2.94285 D10 0.59826 0.00022 0.00000 0.02096 0.02077 0.61902 D11 -1.05055 -0.00006 0.00000 0.01681 0.01691 -1.03364 D12 -0.99499 0.00018 0.00000 0.03412 0.03433 -0.96066 D13 2.94691 0.00034 0.00000 0.00043 0.00041 2.94732 D14 -0.62567 0.00056 0.00000 0.00084 0.00081 -0.62486 D15 1.04776 0.00041 0.00000 -0.00580 -0.00585 1.04191 D16 1.00331 -0.00032 0.00000 -0.01255 -0.01265 0.99066 D17 -0.00970 0.00006 0.00000 -0.00153 -0.00153 -0.01123 D18 2.70090 0.00028 0.00000 -0.00112 -0.00112 2.69977 D19 -1.90886 0.00014 0.00000 -0.00776 -0.00779 -1.91665 D20 -1.95331 -0.00059 0.00000 -0.01451 -0.01459 -1.96790 D21 -1.24276 0.00016 0.00000 -0.01252 -0.01244 -1.25520 D22 0.90736 -0.00045 0.00000 -0.02142 -0.02141 0.88595 D23 0.90592 0.00039 0.00000 -0.00723 -0.00719 0.89873 D24 3.05604 -0.00022 0.00000 -0.01613 -0.01616 3.03988 D25 -0.91854 0.00083 0.00000 0.00136 0.00133 -0.91721 D26 1.21431 0.00074 0.00000 0.00748 0.00749 1.22179 D27 -3.06816 0.00035 0.00000 -0.00191 -0.00195 -3.07011 D28 -0.93531 0.00026 0.00000 0.00421 0.00421 -0.93110 D29 0.00552 0.00000 0.00000 0.01174 0.01175 0.01727 D30 0.45618 0.00019 0.00000 0.01323 0.01321 0.46939 D31 -1.79202 0.00013 0.00000 -0.00129 -0.00129 -1.79332 D32 1.81738 -0.00036 0.00000 -0.00207 -0.00206 1.81532 D33 -0.45994 0.00102 0.00000 0.01514 0.01514 -0.44480 D34 -0.00928 0.00121 0.00000 0.01663 0.01660 0.00732 D35 -2.25748 0.00115 0.00000 0.00211 0.00210 -2.25539 D36 1.35192 0.00066 0.00000 0.00133 0.00133 1.35324 D37 1.81866 -0.00042 0.00000 0.00823 0.00824 1.82690 D38 2.26932 -0.00023 0.00000 0.00972 0.00969 2.27902 D39 0.02112 -0.00029 0.00000 -0.00480 -0.00481 0.01631 D40 -2.65266 -0.00078 0.00000 -0.00558 -0.00558 -2.65824 D41 -1.81858 0.00037 0.00000 0.04003 0.04009 -1.77849 D42 -1.36792 0.00056 0.00000 0.04153 0.04155 -1.32637 D43 2.66706 0.00050 0.00000 0.02700 0.02705 2.69411 D44 -0.00672 0.00001 0.00000 0.02623 0.02628 0.01956 Item Value Threshold Converged? Maximum Force 0.004622 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.053033 0.001800 NO RMS Displacement 0.011454 0.001200 NO Predicted change in Energy=-2.983405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145979 -0.197911 0.181062 2 1 0 0.056423 0.017881 1.257827 3 6 0 1.415401 -0.191870 -0.396134 4 1 0 2.284624 0.028740 0.243889 5 6 0 -0.994990 -0.256044 -0.600202 6 1 0 -1.978471 -0.071947 -0.145561 7 1 0 -1.023073 -0.840804 -1.534044 8 6 0 1.573662 -0.243848 -1.770160 9 1 0 2.560934 -0.054731 -2.214581 10 1 0 0.892946 -0.836712 -2.400511 11 1 0 -0.962586 2.134835 -0.894672 12 6 0 -0.738324 1.497684 -1.762519 13 1 0 -1.604218 1.229904 -2.386744 14 6 0 0.528402 1.512156 -2.323417 15 1 0 1.312008 2.150260 -1.889193 16 1 0 0.658062 1.274798 -3.389835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101821 0.000000 3 C 1.394498 2.150908 0.000000 4 H 2.151539 2.448074 1.101747 0.000000 5 C 1.384038 2.152388 2.419865 3.398449 0.000000 6 H 2.153100 2.473532 3.405222 4.282031 1.099011 7 H 2.172920 3.114032 2.768052 3.854609 1.102177 8 C 2.418193 3.396943 1.384087 2.153176 2.822573 9 H 3.404645 4.281992 2.153555 2.475356 3.910414 10 H 2.762344 3.848836 2.169403 3.111049 2.672563 11 H 2.797825 3.186397 3.364063 4.034393 2.409163 12 C 2.726635 3.455999 3.059434 3.914292 2.119533 13 H 3.419864 4.184451 3.886139 4.846248 2.402277 14 C 3.056630 3.909083 2.721193 3.446142 2.901159 15 H 3.340581 4.003407 2.779476 3.161782 3.574078 16 H 3.896461 4.852069 3.418615 4.171609 3.585821 6 7 8 9 10 6 H 0.000000 7 H 1.852515 0.000000 8 C 3.909798 2.674909 0.000000 9 H 4.988721 3.731775 1.099081 0.000000 10 H 3.730242 2.102834 1.101002 1.851552 0.000000 11 H 2.542259 3.044156 3.585689 4.353338 3.813220 12 C 2.572210 2.366814 2.894524 3.674160 2.918473 13 H 2.618738 2.313582 3.556830 4.362157 3.241439 14 C 3.679246 2.926876 2.117123 2.568690 2.378239 15 H 4.336555 3.811193 2.411303 2.554932 3.059258 16 H 4.392078 3.278101 2.401657 2.601883 2.343589 11 12 13 14 15 11 H 0.000000 12 C 1.099733 0.000000 13 H 1.859266 1.100516 0.000000 14 C 2.156869 1.385428 2.152149 0.000000 15 H 2.482556 2.155402 3.098223 1.099892 0.000000 16 H 3.097096 2.155859 2.475099 1.100182 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 1.268756 0.687574 -0.285766 2 1 0 1.864110 1.207640 -1.053290 3 6 0 1.258512 -0.706882 -0.282408 4 1 0 1.845406 -1.240354 -1.047137 5 6 0 0.393296 1.411442 0.504897 6 1 0 0.286893 2.494542 0.351926 7 1 0 0.095469 1.057599 1.505341 8 6 0 0.371162 -1.411033 0.512876 9 1 0 0.249515 -2.494006 0.370212 10 1 0 0.086532 -1.045207 1.511556 11 1 0 -1.319260 1.258218 -1.182628 12 6 0 -1.457538 0.700877 -0.244724 13 1 0 -2.002337 1.237818 0.546493 14 6 0 -1.462467 -0.684490 -0.256637 15 1 0 -1.312483 -1.224244 -1.203175 16 1 0 -2.024175 -1.236935 0.511275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3919994 3.8328541 2.4447844 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 124.8773765030 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= 8.783286 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429935 Diff=-0.535D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072763 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.027593 Diff=-0.452D-01 RMSDP= 0.236D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.039453 Diff= 0.119D-01 RMSDP= 0.116D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.039365 Diff=-0.876D-04 RMSDP= 0.121D-03. It= 7 PL= 0.557D-04 DiagD=F ESCF= 3.039303 Diff=-0.619D-04 RMSDP= 0.296D-04. It= 8 PL= 0.307D-04 DiagD=F ESCF= 3.039322 Diff= 0.192D-04 RMSDP= 0.222D-04. 3-point extrapolation. It= 9 PL= 0.179D-04 DiagD=F ESCF= 3.039320 Diff=-0.246D-05 RMSDP= 0.402D-04. It= 10 PL= 0.574D-04 DiagD=F ESCF= 3.039317 Diff=-0.289D-05 RMSDP= 0.290D-04. It= 11 PL= 0.228D-04 DiagD=F ESCF= 3.039322 Diff= 0.513D-05 RMSDP= 0.218D-04. It= 12 PL= 0.140D-04 DiagD=F ESCF= 3.039320 Diff=-0.235D-05 RMSDP= 0.430D-04. It= 13 PL= 0.194D-05 DiagD=F ESCF= 3.039314 Diff=-0.594D-05 RMSDP= 0.608D-05. 4-point extrapolation. It= 14 PL= 0.145D-05 DiagD=F ESCF= 3.039317 Diff= 0.302D-05 RMSDP= 0.464D-05. It= 15 PL= 0.273D-05 DiagD=F ESCF= 3.039317 Diff=-0.201D-06 RMSDP= 0.194D-04. It= 16 PL= 0.104D-05 DiagD=F ESCF= 3.039315 Diff=-0.125D-05 RMSDP= 0.281D-05. It= 17 PL= 0.710D-06 DiagD=F ESCF= 3.039317 Diff= 0.125D-05 RMSDP= 0.211D-05. 3-point extrapolation. It= 18 PL= 0.528D-06 DiagD=F ESCF= 3.039317 Diff=-0.220D-07 RMSDP= 0.547D-05. It= 19 PL= 0.213D-05 DiagD=F ESCF= 3.039317 Diff=-0.963D-08 RMSDP= 0.243D-05. It= 20 PL= 0.605D-06 DiagD=F ESCF= 3.039317 Diff= 0.193D-07 RMSDP= 0.184D-05. It= 21 PL= 0.456D-06 DiagD=F ESCF= 3.039317 Diff=-0.168D-07 RMSDP= 0.549D-05. It= 22 PL= 0.184D-06 DiagD=F ESCF= 3.039317 Diff=-0.859D-07 RMSDP= 0.718D-07. Energy= 0.111695018397 NIter= 23. Dipole moment= -0.222561 0.000225 0.043670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345944 0.000567764 -0.000192345 2 1 0.000002137 -0.000135997 0.000067525 3 6 0.000411246 0.000623618 -0.001015074 4 1 0.000002020 -0.000126422 0.000041926 5 6 -0.000413507 0.001877522 -0.001998498 6 1 -0.000007382 -0.000180908 0.000027749 7 1 0.000485051 0.000287222 0.001052993 8 6 -0.000325047 0.001937966 -0.001390940 9 1 0.000026929 -0.000060124 0.000041754 10 1 -0.000228777 0.000497552 0.000179145 11 1 0.000126859 -0.000627242 0.000156331 12 6 0.000232571 -0.001715998 0.000688007 13 1 -0.000226254 -0.000103555 0.000556931 14 6 0.001043247 -0.001687504 0.001428770 15 1 0.000041131 -0.000312952 0.000121952 16 1 0.000175718 -0.000840944 0.000233774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998498 RMS 0.000793820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001862404 RMS 0.000422786 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 Eigenvalues --- -0.14037 0.00420 0.00553 0.00892 0.00989 Eigenvalues --- 0.01543 0.01839 0.01973 0.02655 0.03153 Eigenvalues --- 0.03312 0.03681 0.03906 0.04383 0.05286 Eigenvalues --- 0.05617 0.06144 0.07329 0.07396 0.07941 Eigenvalues --- 0.09499 0.10084 0.11251 0.11787 0.12019 Eigenvalues --- 0.16989 0.18674 0.22774 0.23889 0.26394 Eigenvalues --- 0.27384 0.29702 0.32921 0.37409 0.37658 Eigenvalues --- 0.40256 0.41139 0.41917 0.42230 0.74593 Eigenvalues --- 0.78884 0.881641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00043 0.14663 -0.12291 -0.00019 -0.12288 R6 R7 R8 R9 R10 1 -0.00450 -0.04710 0.42458 0.02699 0.08602 R11 R12 R13 R14 R15 1 -0.03144 -0.00453 -0.06525 0.44472 0.06221 R16 R17 R18 R19 R20 1 0.09441 -0.10527 -0.00450 -0.03701 -0.15445 R21 R22 A1 A2 A3 1 -0.00697 -0.04757 -0.04383 0.01649 0.03537 A4 A5 A6 A7 A8 1 -0.04879 0.03788 0.01845 0.04370 -0.09147 A9 A10 A11 A12 A13 1 -0.04509 -0.04474 0.11112 0.02640 -0.04862 A14 A15 A16 A17 A18 1 0.04480 -0.04012 -0.03864 -0.05275 0.06217 A19 A20 A21 A22 A23 1 0.01691 -0.01667 -0.05797 0.01340 -0.06431 A24 A25 A26 A27 A28 1 -0.02744 -0.14171 0.01106 0.21556 -0.00163 A29 A30 A31 A32 A33 1 -0.05401 -0.00426 -0.07649 0.01854 0.15848 A34 D1 D2 D3 D4 1 -0.08693 -0.00296 -0.05218 0.04931 0.00009 D5 D6 D7 D8 D9 1 0.01907 -0.18328 0.03803 -0.05331 -0.02761 D10 D11 D12 D13 D14 1 -0.22995 -0.00864 -0.09998 0.01475 0.21014 D15 D16 D17 D18 D19 1 0.00280 0.04263 -0.02811 0.16729 -0.04005 D20 D21 D22 D23 D24 1 -0.00023 0.00396 -0.00628 0.04401 0.03377 D25 D26 D27 D28 D29 1 0.03583 0.03183 -0.00442 -0.00842 -0.01731 D30 D31 D32 D33 D34 1 -0.05068 0.04243 -0.15223 0.02777 -0.00560 D35 D36 D37 D38 D39 1 0.08751 -0.10715 -0.07574 -0.10911 -0.01600 D40 D41 D42 D43 D44 1 -0.21066 0.09314 0.05977 0.15288 -0.04178 RFO step: Lambda0=1.180979827D-05 Lambda=-8.74618917D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482782 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00001998 RMS(Int)= 0.00001032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00004 0.00000 0.00000 0.00000 2.08214 R2 2.63522 0.00111 0.00000 0.00657 0.00656 2.64178 R3 2.61545 -0.00063 0.00000 -0.00210 -0.00209 2.61336 R4 2.08200 0.00000 0.00000 -0.00013 -0.00013 2.08187 R5 2.61555 -0.00037 0.00000 -0.00077 -0.00077 2.61477 R6 2.07683 -0.00001 0.00000 -0.00019 -0.00019 2.07664 R7 2.08281 -0.00063 0.00000 -0.00378 -0.00377 2.07904 R8 4.00534 -0.00175 0.00000 -0.00138 -0.00138 4.00396 R9 4.53965 -0.00129 0.00000 -0.01809 -0.01809 4.52156 R10 4.47263 -0.00048 0.00000 -0.01397 -0.01398 4.45865 R11 4.37204 0.00034 0.00000 -0.03329 -0.03329 4.33875 R12 2.07696 0.00000 0.00000 -0.00026 -0.00026 2.07670 R13 2.08059 0.00008 0.00000 0.00005 0.00005 2.08064 R14 4.00078 -0.00186 0.00000 -0.00326 -0.00323 3.99756 R15 4.53847 -0.00121 0.00000 -0.02012 -0.02013 4.51834 R16 4.49422 -0.00048 0.00000 -0.01282 -0.01282 4.48141 R17 4.42874 -0.00012 0.00000 -0.03161 -0.03163 4.39711 R18 2.07819 -0.00027 0.00000 -0.00022 -0.00022 2.07798 R19 2.07967 0.00055 0.00000 0.00153 0.00154 2.08122 R20 2.61808 0.00008 0.00000 -0.00259 -0.00259 2.61549 R21 2.07850 -0.00010 0.00000 -0.00038 -0.00038 2.07812 R22 2.07904 0.00070 0.00000 0.00152 0.00153 2.08058 A1 2.06876 -0.00007 0.00000 -0.00197 -0.00198 2.06679 A2 2.08618 -0.00006 0.00000 0.00127 0.00126 2.08744 A3 2.11411 0.00015 0.00000 0.00139 0.00139 2.11550 A4 2.06986 -0.00015 0.00000 -0.00302 -0.00302 2.06684 A5 2.11160 0.00024 0.00000 0.00289 0.00288 2.11448 A6 2.08748 -0.00007 0.00000 0.00067 0.00067 2.08816 A7 2.09112 0.00015 0.00000 0.00177 0.00176 2.09289 A8 2.11947 -0.00049 0.00000 -0.00374 -0.00374 2.11574 A9 1.74667 -0.00081 0.00000 -0.00084 -0.00084 1.74583 A10 2.21790 -0.00051 0.00000 0.00107 0.00103 2.21893 A11 2.00047 0.00026 0.00000 0.00243 0.00244 2.00290 A12 1.76871 0.00036 0.00000 0.00531 0.00530 1.77401 A13 1.54788 0.00008 0.00000 0.00549 0.00549 1.55338 A14 2.09170 0.00021 0.00000 0.00150 0.00151 2.09321 A15 2.11518 -0.00040 0.00000 -0.00160 -0.00162 2.11356 A16 1.74348 -0.00087 0.00000 -0.00392 -0.00391 1.73957 A17 2.21700 -0.00057 0.00000 -0.00137 -0.00137 2.21563 A18 2.00041 0.00019 0.00000 0.00202 0.00201 2.00243 A19 1.76716 0.00026 0.00000 0.00461 0.00461 1.77177 A20 1.53174 0.00017 0.00000 0.00356 0.00357 1.53530 A21 1.59273 -0.00036 0.00000 -0.00260 -0.00260 1.59013 A22 1.91918 0.00035 0.00000 0.00294 0.00293 1.92211 A23 2.06204 -0.00037 0.00000 -0.00271 -0.00272 2.05932 A24 1.73088 0.00011 0.00000 0.00409 0.00409 1.73497 A25 2.01322 -0.00011 0.00000 -0.00249 -0.00252 2.01070 A26 2.09427 0.00005 0.00000 0.00190 0.00189 2.09616 A27 2.08552 0.00005 0.00000 0.00426 0.00425 2.08977 A28 1.91448 0.00035 0.00000 0.00197 0.00194 1.91642 A29 1.59708 -0.00028 0.00000 0.00062 0.00063 1.59771 A30 1.71424 0.00010 0.00000 -0.00197 -0.00198 1.71226 A31 2.06756 -0.00017 0.00000 0.00239 0.00239 2.06995 A32 2.09166 0.00009 0.00000 0.00320 0.00320 2.09485 A33 2.09201 -0.00035 0.00000 -0.00386 -0.00387 2.08814 A34 2.00851 0.00021 0.00000 0.00402 0.00401 2.01252 D1 -0.00043 -0.00002 0.00000 -0.00161 -0.00162 -0.00204 D2 -2.96079 -0.00012 0.00000 -0.00507 -0.00506 -2.96585 D3 2.96041 0.00007 0.00000 0.00288 0.00287 2.96328 D4 0.00005 -0.00003 0.00000 -0.00057 -0.00058 -0.00053 D5 0.01621 0.00005 0.00000 0.00212 0.00212 0.01833 D6 -2.70510 0.00024 0.00000 0.00025 0.00025 -2.70485 D7 1.92542 0.00000 0.00000 0.00871 0.00870 1.93412 D8 1.99840 -0.00015 0.00000 0.01370 0.01371 2.01211 D9 -2.94285 -0.00004 0.00000 -0.00209 -0.00209 -2.94494 D10 0.61902 0.00015 0.00000 -0.00397 -0.00396 0.61506 D11 -1.03364 -0.00009 0.00000 0.00450 0.00450 -1.02914 D12 -0.96066 -0.00024 0.00000 0.00948 0.00950 -0.95116 D13 2.94732 -0.00003 0.00000 0.00293 0.00293 2.95025 D14 -0.62486 0.00004 0.00000 0.00859 0.00858 -0.61628 D15 1.04191 0.00014 0.00000 -0.00064 -0.00064 1.04127 D16 0.99066 0.00001 0.00000 -0.00293 -0.00293 0.98772 D17 -0.01123 -0.00013 0.00000 -0.00019 -0.00019 -0.01142 D18 2.69977 -0.00005 0.00000 0.00547 0.00546 2.70523 D19 -1.91665 0.00005 0.00000 -0.00376 -0.00375 -1.92040 D20 -1.96790 -0.00008 0.00000 -0.00605 -0.00605 -1.97395 D21 -1.25520 0.00016 0.00000 -0.01086 -0.01083 -1.26604 D22 0.88595 0.00014 0.00000 -0.00918 -0.00916 0.87679 D23 0.89873 0.00015 0.00000 -0.00741 -0.00740 0.89133 D24 3.03988 0.00013 0.00000 -0.00573 -0.00573 3.03416 D25 -0.91721 -0.00005 0.00000 -0.00435 -0.00435 -0.92157 D26 1.22179 0.00000 0.00000 -0.00007 -0.00007 1.22173 D27 -3.07011 -0.00007 0.00000 -0.00615 -0.00615 -3.07625 D28 -0.93110 -0.00001 0.00000 -0.00186 -0.00186 -0.93296 D29 0.01727 0.00002 0.00000 0.00837 0.00837 0.02565 D30 0.46939 0.00003 0.00000 0.00822 0.00821 0.47760 D31 -1.79332 0.00010 0.00000 0.00462 0.00462 -1.78869 D32 1.81532 0.00017 0.00000 -0.00455 -0.00453 1.81078 D33 -0.44480 0.00020 0.00000 0.00674 0.00675 -0.43805 D34 0.00732 0.00020 0.00000 0.00659 0.00659 0.01391 D35 -2.25539 0.00028 0.00000 0.00300 0.00300 -2.25239 D36 1.35324 0.00034 0.00000 -0.00617 -0.00616 1.34709 D37 1.82690 -0.00017 0.00000 0.00806 0.00806 1.83497 D38 2.27902 -0.00017 0.00000 0.00791 0.00790 2.28692 D39 0.01631 -0.00009 0.00000 0.00431 0.00431 0.02063 D40 -2.65824 -0.00003 0.00000 -0.00486 -0.00484 -2.66308 D41 -1.77849 -0.00023 0.00000 0.01629 0.01630 -1.76219 D42 -1.32637 -0.00023 0.00000 0.01615 0.01614 -1.31023 D43 2.69411 -0.00015 0.00000 0.01255 0.01255 2.70666 D44 0.01956 -0.00009 0.00000 0.00338 0.00339 0.02295 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.023973 0.001800 NO RMS Displacement 0.004822 0.001200 NO Predicted change in Energy=-3.806647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143842 -0.196026 0.180100 2 1 0 0.058403 0.015077 1.258129 3 6 0 1.415700 -0.190638 -0.400135 4 1 0 2.284109 0.026400 0.242088 5 6 0 -0.998333 -0.252552 -0.597550 6 1 0 -1.981375 -0.070110 -0.141533 7 1 0 -1.024312 -0.833732 -1.531335 8 6 0 1.576110 -0.242334 -1.773511 9 1 0 2.564029 -0.056571 -2.217570 10 1 0 0.890381 -0.828778 -2.404481 11 1 0 -0.968917 2.134215 -0.899279 12 6 0 -0.737075 1.496491 -1.764565 13 1 0 -1.602014 1.217218 -2.386511 14 6 0 0.530654 1.513704 -2.319711 15 1 0 1.313651 2.151085 -1.883834 16 1 0 0.661926 1.268941 -3.385097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101822 0.000000 3 C 1.397972 2.152769 0.000000 4 H 2.152687 2.446679 1.101676 0.000000 5 C 1.382930 2.152175 2.422882 3.399593 0.000000 6 H 2.153102 2.475279 3.409035 4.283788 1.098913 7 H 2.168009 3.110283 2.765292 3.851040 1.100182 8 C 2.422835 3.400079 1.383678 2.153165 2.830326 9 H 3.409629 4.285298 2.153996 2.476924 3.918328 10 H 2.763649 3.849545 2.168083 3.110970 2.676617 11 H 2.798806 3.193829 3.367563 4.040765 2.405944 12 C 2.724399 3.458909 3.056552 3.913486 2.118805 13 H 3.410684 4.181571 3.877415 4.840407 2.392706 14 C 3.053171 3.907665 2.715301 3.442309 2.902293 15 H 3.337245 4.001263 2.774066 3.158420 3.574530 16 H 3.889108 4.847263 3.407131 4.163154 3.583548 6 7 8 9 10 6 H 0.000000 7 H 1.852199 0.000000 8 C 3.917744 2.677797 0.000000 9 H 4.997080 3.735115 1.098945 0.000000 10 H 3.734099 2.104390 1.101028 1.852656 0.000000 11 H 2.541319 3.035009 3.590185 4.361093 3.808143 12 C 2.576190 2.359416 2.893859 3.676207 2.909464 13 H 2.615542 2.295967 3.550569 4.359701 3.224664 14 C 3.682828 2.924024 2.115416 2.571149 2.371458 15 H 4.338953 3.807815 2.410293 2.559017 3.054474 16 H 4.393268 3.271248 2.391003 2.595784 2.326848 11 12 13 14 15 11 H 0.000000 12 C 1.099619 0.000000 13 H 1.858375 1.101332 0.000000 14 C 2.156704 1.384060 2.154215 0.000000 15 H 2.485909 2.155967 3.102563 1.099694 0.000000 16 H 3.096390 2.152929 2.474929 1.100994 1.859224 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 1.270070 0.683992 -0.285284 2 1 0 1.872952 1.198348 -1.050780 3 6 0 1.252876 -0.713865 -0.280480 4 1 0 1.841202 -1.248114 -1.043463 5 6 0 0.398722 1.414063 0.502273 6 1 0 0.299148 2.497781 0.349799 7 1 0 0.097608 1.059466 1.499265 8 6 0 0.363311 -1.416020 0.513382 9 1 0 0.239638 -2.498892 0.372765 10 1 0 0.073976 -1.044770 1.508732 11 1 0 -1.317599 1.268193 -1.177468 12 6 0 -1.453911 0.705426 -0.242656 13 1 0 -1.987375 1.244621 0.555852 14 6 0 -1.462121 -0.678495 -0.260466 15 1 0 -1.312818 -1.217533 -1.207288 16 1 0 -2.020421 -1.229698 0.511974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3812213 3.8447187 2.4447725 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 124.8991618757 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= 8.789024 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.429211 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072230 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.027031 Diff=-0.452D-01 RMSDP= 0.270D-03. It= 5 PL= 0.540D-03 DiagD=F ESCF= 3.038807 Diff= 0.118D-01 RMSDP= 0.157D-03. It= 6 PL= 0.231D-03 DiagD=F ESCF= 3.038667 Diff=-0.140D-03 RMSDP= 0.191D-03. It= 7 PL= 0.637D-04 DiagD=F ESCF= 3.038526 Diff=-0.141D-03 RMSDP= 0.558D-04. It= 8 PL= 0.369D-04 DiagD=F ESCF= 3.038560 Diff= 0.344D-04 RMSDP= 0.423D-04. 3-point extrapolation. It= 9 PL= 0.228D-04 DiagD=F ESCF= 3.038551 Diff=-0.885D-05 RMSDP= 0.865D-04. It= 10 PL= 0.770D-04 DiagD=F ESCF= 3.038544 Diff=-0.711D-05 RMSDP= 0.522D-04. It= 11 PL= 0.274D-04 DiagD=F ESCF= 3.038558 Diff= 0.133D-04 RMSDP= 0.394D-04. It= 12 PL= 0.178D-04 DiagD=F ESCF= 3.038550 Diff=-0.769D-05 RMSDP= 0.897D-04. 3-point extrapolation. It= 13 PL= 0.313D-05 DiagD=F ESCF= 3.038525 Diff=-0.247D-04 RMSDP= 0.817D-05. It= 14 PL= 0.216D-05 DiagD=F ESCF= 3.038541 Diff= 0.162D-04 RMSDP= 0.605D-05. It= 15 PL= 0.148D-05 DiagD=F ESCF= 3.038540 Diff=-0.168D-05 RMSDP= 0.135D-04. It= 16 PL= 0.825D-06 DiagD=F ESCF= 3.038539 Diff=-0.564D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.524D-06 DiagD=F ESCF= 3.038540 Diff= 0.330D-06 RMSDP= 0.101D-05. It= 18 PL= 0.483D-06 DiagD=F ESCF= 3.038540 Diff= 0.181D-07 RMSDP= 0.107D-04. It= 19 PL= 0.114D-05 DiagD=F ESCF= 3.038539 Diff=-0.299D-06 RMSDP= 0.191D-05. It= 20 PL= 0.784D-06 DiagD=F ESCF= 3.038540 Diff= 0.294D-06 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.535D-06 DiagD=F ESCF= 3.038540 Diff=-0.103D-07 RMSDP= 0.363D-05. It= 22 PL= 0.207D-05 DiagD=F ESCF= 3.038540 Diff=-0.482D-08 RMSDP= 0.167D-05. It= 23 PL= 0.613D-06 DiagD=F ESCF= 3.038540 Diff= 0.957D-08 RMSDP= 0.127D-05. It= 24 PL= 0.449D-06 DiagD=F ESCF= 3.038540 Diff=-0.792D-08 RMSDP= 0.353D-05. It= 25 PL= 0.500D-07 DiagD=F ESCF= 3.038539 Diff=-0.361D-07 RMSDP= 0.105D-06. 4-point extrapolation. It= 26 PL= 0.327D-07 DiagD=F ESCF= 3.038539 Diff= 0.254D-07 RMSDP= 0.821D-07. Energy= 0.111666456919 NIter= 27. Dipole moment= -0.218973 -0.000075 0.046855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001649520 0.000410244 -0.001068879 2 1 0.000055421 0.000073530 -0.000052341 3 6 -0.001936135 0.000248552 -0.000020415 4 1 -0.000002657 -0.000017731 -0.000005395 5 6 0.000364327 0.001246997 -0.000664771 6 1 0.000000178 -0.000054089 -0.000011816 7 1 0.000094251 -0.000586809 -0.000179608 8 6 -0.000841976 0.001079521 0.000218784 9 1 -0.000021640 -0.000005857 0.000048772 10 1 -0.000027089 0.000229755 0.000074582 11 1 0.000242578 -0.000456479 0.000239457 12 6 -0.000930470 -0.000847662 0.000665250 13 1 0.000365635 0.000421928 0.000353826 14 6 0.000666726 -0.001359536 -0.000062594 15 1 -0.000074094 -0.000184201 -0.000006222 16 1 0.000395424 -0.000198163 0.000471369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936135 RMS 0.000610649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002116047 RMS 0.000335243 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 Eigenvalues --- -0.13289 0.00138 0.00725 0.00892 0.01294 Eigenvalues --- 0.01538 0.01876 0.02035 0.02707 0.03137 Eigenvalues --- 0.03307 0.03712 0.03995 0.04392 0.05380 Eigenvalues --- 0.05584 0.06149 0.07161 0.07363 0.08090 Eigenvalues --- 0.09567 0.10232 0.11289 0.11814 0.12033 Eigenvalues --- 0.16397 0.17660 0.22800 0.23921 0.26442 Eigenvalues --- 0.26617 0.29647 0.33120 0.37271 0.37667 Eigenvalues --- 0.40257 0.41129 0.41928 0.42244 0.74432 Eigenvalues --- 0.78908 0.878811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00025 0.14216 -0.12163 -0.00011 -0.12219 R6 R7 R8 R9 R10 1 -0.00388 -0.04302 0.43583 0.04592 0.07341 R11 R12 R13 R14 R15 1 -0.02521 -0.00346 -0.06628 0.43926 0.08582 R16 R17 R18 R19 R20 1 0.09673 -0.10312 -0.00596 -0.03490 -0.15047 R21 R22 A1 A2 A3 1 -0.00653 -0.04738 -0.04240 0.01241 0.03563 A4 A5 A6 A7 A8 1 -0.04491 0.03354 0.01687 0.04212 -0.08181 A9 A10 A11 A12 A13 1 -0.03483 -0.03472 0.10746 0.01615 -0.06495 A14 A15 A16 A17 A18 1 0.04112 -0.03883 -0.00998 -0.02949 0.05524 A19 A20 A21 A22 A23 1 0.00277 -0.01468 -0.03745 0.00192 -0.03941 A24 A25 A26 A27 A28 1 -0.04741 -0.13686 0.00746 0.20721 0.00509 A29 A30 A31 A32 A33 1 -0.03979 0.02362 -0.06895 0.01237 0.15966 A34 D1 D2 D3 D4 1 -0.10057 0.00650 -0.03038 0.04417 0.00730 D5 D6 D7 D8 D9 1 0.00958 -0.20439 0.02239 -0.08134 -0.02313 D10 D11 D12 D13 D14 1 -0.23710 -0.01032 -0.11406 -0.00734 0.16318 D15 D16 D17 D18 D19 1 -0.01978 -0.00014 -0.03851 0.13201 -0.05095 D20 D21 D22 D23 D24 1 -0.03130 0.03203 0.02392 0.07042 0.06230 D25 D26 D27 D28 D29 1 0.08096 0.07812 0.03936 0.03652 -0.06202 D30 D31 D32 D33 D34 1 -0.08470 -0.02157 -0.17178 -0.01350 -0.03618 D35 D36 D37 D38 D39 1 0.02695 -0.12326 -0.10427 -0.12696 -0.06382 D40 D41 D42 D43 D44 1 -0.21403 0.05419 0.03150 0.09464 -0.05558 RFO step: Lambda0=1.336465188D-05 Lambda=-1.38894654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039325 RMS(Int)= 0.00042257 Iteration 2 RMS(Cart)= 0.00031287 RMS(Int)= 0.00016408 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00004 0.00000 0.00075 0.00075 2.08289 R2 2.64178 -0.00212 0.00000 -0.02206 -0.02200 2.61978 R3 2.61336 -0.00034 0.00000 -0.00365 -0.00363 2.60973 R4 2.08187 -0.00001 0.00000 0.00084 0.00084 2.08271 R5 2.61477 -0.00085 0.00000 -0.00691 -0.00688 2.60790 R6 2.07664 -0.00001 0.00000 0.00046 0.00046 2.07711 R7 2.07904 0.00042 0.00000 0.00247 0.00239 2.08143 R8 4.00396 -0.00128 0.00000 -0.01500 -0.01499 3.98897 R9 4.52156 -0.00059 0.00000 -0.04046 -0.04041 4.48115 R10 4.45865 -0.00006 0.00000 -0.02953 -0.02948 4.42917 R11 4.33875 0.00036 0.00000 -0.07065 -0.07062 4.26813 R12 2.07670 -0.00004 0.00000 0.00002 0.00002 2.07672 R13 2.08064 0.00009 0.00000 0.00261 0.00270 2.08334 R14 3.99756 -0.00112 0.00000 0.00497 0.00473 4.00229 R15 4.51834 -0.00066 0.00000 -0.05722 -0.05731 4.46103 R16 4.48141 -0.00035 0.00000 -0.03686 -0.03735 4.44406 R17 4.39711 0.00003 0.00000 -0.07433 -0.07369 4.32342 R18 2.07798 -0.00013 0.00000 -0.00043 -0.00043 2.07754 R19 2.08122 -0.00030 0.00000 -0.00664 -0.00669 2.07452 R20 2.61549 0.00014 0.00000 0.00250 0.00245 2.61794 R21 2.07812 -0.00016 0.00000 -0.00142 -0.00142 2.07670 R22 2.08058 -0.00001 0.00000 -0.00166 -0.00161 2.07896 A1 2.06679 -0.00012 0.00000 0.00419 0.00428 2.07106 A2 2.08744 -0.00004 0.00000 -0.00293 -0.00282 2.08462 A3 2.11550 0.00018 0.00000 0.00006 -0.00017 2.11533 A4 2.06684 -0.00012 0.00000 0.00472 0.00482 2.07166 A5 2.11448 0.00029 0.00000 -0.00191 -0.00213 2.11236 A6 2.08816 -0.00015 0.00000 -0.00179 -0.00171 2.08645 A7 2.09289 0.00008 0.00000 -0.00410 -0.00406 2.08883 A8 2.11574 -0.00007 0.00000 0.01376 0.01364 2.12938 A9 1.74583 -0.00030 0.00000 -0.01262 -0.01247 1.73336 A10 2.21893 -0.00032 0.00000 -0.01009 -0.01000 2.20893 A11 2.00290 -0.00006 0.00000 -0.00261 -0.00272 2.00018 A12 1.77401 -0.00004 0.00000 0.00577 0.00569 1.77970 A13 1.55338 0.00004 0.00000 0.00928 0.00927 1.56265 A14 2.09321 0.00000 0.00000 0.00069 0.00064 2.09385 A15 2.11356 0.00001 0.00000 0.01219 0.01215 2.12571 A16 1.73957 -0.00028 0.00000 -0.02025 -0.02021 1.71936 A17 2.21563 -0.00020 0.00000 -0.01190 -0.01246 2.20317 A18 2.00243 -0.00003 0.00000 0.00055 0.00008 2.00251 A19 1.77177 0.00003 0.00000 0.01113 0.01121 1.78298 A20 1.53530 -0.00002 0.00000 -0.00774 -0.00766 1.52765 A21 1.59013 -0.00014 0.00000 0.00405 0.00424 1.59436 A22 1.92211 -0.00018 0.00000 0.00238 0.00215 1.92426 A23 2.05932 -0.00002 0.00000 0.00562 0.00565 2.06497 A24 1.73497 -0.00019 0.00000 0.00884 0.00884 1.74381 A25 2.01070 0.00017 0.00000 0.00051 0.00050 2.01120 A26 2.09616 0.00001 0.00000 -0.00461 -0.00470 2.09146 A27 2.08977 -0.00018 0.00000 0.00686 0.00697 2.09675 A28 1.91642 -0.00009 0.00000 -0.01098 -0.01117 1.90525 A29 1.59771 -0.00011 0.00000 0.00634 0.00648 1.60419 A30 1.71226 -0.00009 0.00000 -0.02374 -0.02357 1.68869 A31 2.06995 -0.00004 0.00000 0.01429 0.01415 2.08409 A32 2.09485 -0.00002 0.00000 -0.00286 -0.00307 2.09179 A33 2.08814 0.00008 0.00000 0.02020 0.01990 2.10804 A34 2.01252 -0.00006 0.00000 -0.00111 -0.00135 2.01118 D1 -0.00204 0.00002 0.00000 -0.00002 -0.00001 -0.00205 D2 -2.96585 -0.00009 0.00000 -0.00639 -0.00632 -2.97217 D3 2.96328 0.00015 0.00000 0.00823 0.00828 2.97156 D4 -0.00053 0.00005 0.00000 0.00187 0.00197 0.00144 D5 0.01833 0.00001 0.00000 -0.00441 -0.00445 0.01388 D6 -2.70485 0.00016 0.00000 -0.02336 -0.02342 -2.72828 D7 1.93412 -0.00021 0.00000 -0.00751 -0.00745 1.92667 D8 2.01211 -0.00016 0.00000 -0.00397 -0.00385 2.00825 D9 -2.94494 -0.00012 0.00000 -0.01347 -0.01351 -2.95845 D10 0.61506 0.00003 0.00000 -0.03242 -0.03248 0.58258 D11 -1.02914 -0.00034 0.00000 -0.01657 -0.01651 -1.04565 D12 -0.95116 -0.00028 0.00000 -0.01302 -0.01291 -0.96408 D13 2.95025 0.00007 0.00000 0.02145 0.02132 2.97157 D14 -0.61628 0.00000 0.00000 0.05825 0.05837 -0.55791 D15 1.04127 0.00021 0.00000 0.02122 0.02097 1.06224 D16 0.98772 0.00029 0.00000 0.04392 0.04394 1.03166 D17 -0.01142 -0.00005 0.00000 0.01436 0.01430 0.00288 D18 2.70523 -0.00011 0.00000 0.05116 0.05136 2.75659 D19 -1.92040 0.00010 0.00000 0.01413 0.01395 -1.90645 D20 -1.97395 0.00018 0.00000 0.03683 0.03692 -1.93702 D21 -1.26604 0.00005 0.00000 -0.00616 -0.00629 -1.27232 D22 0.87679 -0.00005 0.00000 -0.00878 -0.00897 0.86782 D23 0.89133 0.00001 0.00000 -0.01318 -0.01323 0.87810 D24 3.03416 -0.00009 0.00000 -0.01580 -0.01592 3.01824 D25 -0.92157 0.00001 0.00000 -0.03452 -0.03437 -0.95593 D26 1.22173 -0.00008 0.00000 -0.03773 -0.03780 1.18392 D27 -3.07625 0.00010 0.00000 -0.03182 -0.03155 -3.10780 D28 -0.93296 0.00001 0.00000 -0.03503 -0.03498 -0.96794 D29 0.02565 -0.00002 0.00000 0.02456 0.02454 0.05018 D30 0.47760 0.00005 0.00000 0.02200 0.02205 0.49966 D31 -1.78869 0.00019 0.00000 0.02553 0.02552 -1.76317 D32 1.81078 0.00020 0.00000 -0.01413 -0.01445 1.79633 D33 -0.43805 -0.00013 0.00000 0.01663 0.01662 -0.42143 D34 0.01391 -0.00006 0.00000 0.01407 0.01414 0.02804 D35 -2.25239 0.00008 0.00000 0.01761 0.01761 -2.23478 D36 1.34709 0.00009 0.00000 -0.02205 -0.02237 1.32472 D37 1.83497 -0.00032 0.00000 0.02893 0.02893 1.86389 D38 2.28692 -0.00025 0.00000 0.02638 0.02645 2.31337 D39 0.02063 -0.00011 0.00000 0.02991 0.02992 0.05054 D40 -2.66308 -0.00010 0.00000 -0.00975 -0.01006 -2.67314 D41 -1.76219 -0.00028 0.00000 0.03593 0.03600 -1.72619 D42 -1.31023 -0.00021 0.00000 0.03337 0.03352 -1.27672 D43 2.70666 -0.00007 0.00000 0.03691 0.03699 2.74364 D44 0.02295 -0.00006 0.00000 -0.00276 -0.00299 0.01996 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.078950 0.001800 NO RMS Displacement 0.020413 0.001200 NO Predicted change in Energy=-6.453622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.150793 -0.179893 0.171073 2 1 0 0.063238 0.043223 1.246916 3 6 0 1.410448 -0.178993 -0.407868 4 1 0 2.283786 0.046645 0.225410 5 6 0 -0.991446 -0.257291 -0.601254 6 1 0 -1.973551 -0.083092 -0.139438 7 1 0 -1.022152 -0.828683 -1.542397 8 6 0 1.564020 -0.253850 -1.777291 9 1 0 2.552848 -0.091540 -2.228483 10 1 0 0.852434 -0.806963 -2.412209 11 1 0 -0.982377 2.126713 -0.901677 12 6 0 -0.737873 1.487440 -1.762029 13 1 0 -1.593653 1.188905 -2.381430 14 6 0 0.535989 1.520899 -2.305503 15 1 0 1.310569 2.150273 -1.845510 16 1 0 0.703704 1.268597 -3.363105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102219 0.000000 3 C 1.386327 2.145383 0.000000 4 H 2.145677 2.444242 1.102122 0.000000 5 C 1.381010 2.149046 2.410939 3.391592 0.000000 6 H 2.149099 2.467071 3.395983 4.274911 1.099158 7 H 2.175479 3.117460 2.761665 3.849749 1.101446 8 C 2.408070 3.389164 1.380039 2.149226 2.813092 9 H 3.396401 4.277233 2.151131 2.472465 3.903507 10 H 2.749339 3.838600 2.173272 3.120008 2.642271 11 H 2.784834 3.170283 3.359426 4.032968 2.402875 12 C 2.703074 3.432388 3.037439 3.893100 2.110873 13 H 3.381120 4.150033 3.845871 4.809876 2.371321 14 C 3.028943 3.876429 2.693572 3.410827 2.898186 15 H 3.292622 3.944438 2.739027 3.108233 3.555814 16 H 3.859307 4.812903 3.365774 4.106978 3.581856 6 7 8 9 10 6 H 0.000000 7 H 1.851853 0.000000 8 C 3.902067 2.659679 0.000000 9 H 4.985224 3.714123 1.098953 0.000000 10 H 3.698063 2.066668 1.102456 1.853912 0.000000 11 H 2.539030 3.024313 3.594151 4.379369 3.775539 12 C 2.574155 2.343817 2.886353 3.679620 2.866374 13 H 2.605538 2.258596 3.523837 4.342396 3.157180 14 C 3.682719 2.920731 2.117921 2.583333 2.351695 15 H 4.322504 3.795740 2.418408 2.591457 3.045699 16 H 4.403043 3.269884 2.360676 2.560600 2.287853 11 12 13 14 15 11 H 0.000000 12 C 1.099389 0.000000 13 H 1.855481 1.097789 0.000000 14 C 2.154802 1.385355 2.156702 0.000000 15 H 2.479713 2.154631 3.105793 1.098944 0.000000 16 H 3.104491 2.165522 2.499578 1.100140 1.857077 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 1.245788 0.693969 -0.295526 2 1 0 1.829779 1.218550 -1.069254 3 6 0 1.250211 -0.692310 -0.284789 4 1 0 1.835757 -1.225619 -1.051202 5 6 0 0.381057 1.412835 0.506137 6 1 0 0.273980 2.496484 0.356514 7 1 0 0.073835 1.054793 1.501427 8 6 0 0.387929 -1.400167 0.527563 9 1 0 0.291188 -2.488432 0.409170 10 1 0 0.061709 -1.011834 1.506434 11 1 0 -1.338801 1.259153 -1.164874 12 6 0 -1.456589 0.684923 -0.234797 13 1 0 -1.980442 1.208657 0.575401 14 6 0 -1.443326 -0.699830 -0.273451 15 1 0 -1.267546 -1.218782 -1.226062 16 1 0 -1.969878 -1.289494 0.491629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3964578 3.8835293 2.4764823 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 125.3169379560 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= 8.804873 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.440884 Diff=-0.536D+01 RMSDP= 0.583D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.083356 Diff=-0.358D+00 RMSDP= 0.246D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.037781 Diff=-0.456D-01 RMSDP= 0.284D-03. It= 5 PL= 0.560D-03 DiagD=F ESCF= 3.049549 Diff= 0.118D-01 RMSDP= 0.165D-03. It= 6 PL= 0.244D-03 DiagD=F ESCF= 3.049393 Diff=-0.155D-03 RMSDP= 0.198D-03. It= 7 PL= 0.716D-04 DiagD=F ESCF= 3.049240 Diff=-0.153D-03 RMSDP= 0.572D-04. It= 8 PL= 0.417D-04 DiagD=F ESCF= 3.049279 Diff= 0.381D-04 RMSDP= 0.432D-04. 3-point extrapolation. It= 9 PL= 0.258D-04 DiagD=F ESCF= 3.049269 Diff=-0.923D-05 RMSDP= 0.883D-04. It= 10 PL= 0.870D-04 DiagD=F ESCF= 3.049262 Diff=-0.740D-05 RMSDP= 0.534D-04. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.049276 Diff= 0.138D-04 RMSDP= 0.402D-04. It= 12 PL= 0.201D-04 DiagD=F ESCF= 3.049268 Diff=-0.800D-05 RMSDP= 0.910D-04. 3-point extrapolation. It= 13 PL= 0.322D-05 DiagD=F ESCF= 3.049242 Diff=-0.254D-04 RMSDP= 0.819D-05. It= 14 PL= 0.227D-05 DiagD=F ESCF= 3.049259 Diff= 0.167D-04 RMSDP= 0.605D-05. It= 15 PL= 0.151D-05 DiagD=F ESCF= 3.049257 Diff=-0.170D-05 RMSDP= 0.132D-04. It= 16 PL= 0.756D-06 DiagD=F ESCF= 3.049257 Diff=-0.545D-06 RMSDP= 0.135D-05. 4-point extrapolation. It= 17 PL= 0.482D-06 DiagD=F ESCF= 3.049257 Diff= 0.315D-06 RMSDP= 0.103D-05. It= 18 PL= 0.467D-06 DiagD=F ESCF= 3.049257 Diff= 0.162D-07 RMSDP= 0.677D-06. It= 19 PL= 0.200D-06 DiagD=F ESCF= 3.049257 Diff=-0.253D-07 RMSDP= 0.512D-06. It= 20 PL= 0.147D-06 DiagD=F ESCF= 3.049257 Diff=-0.129D-08 RMSDP= 0.388D-06. 3-point extrapolation. It= 21 PL= 0.110D-06 DiagD=F ESCF= 3.049257 Diff=-0.752D-09 RMSDP= 0.105D-05. It= 22 PL= 0.446D-06 DiagD=F ESCF= 3.049257 Diff=-0.307D-09 RMSDP= 0.444D-06. It= 23 PL= 0.126D-06 DiagD=F ESCF= 3.049257 Diff= 0.601D-09 RMSDP= 0.335D-06. It= 24 PL= 0.966D-07 DiagD=F ESCF= 3.049257 Diff=-0.564D-09 RMSDP= 0.890D-06. It= 25 PL= 0.480D-07 DiagD=F ESCF= 3.049257 Diff=-0.231D-08 RMSDP= 0.389D-07. Energy= 0.112060325254 NIter= 26. Dipole moment= -0.214343 -0.004727 0.055295 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009310842 -0.000972511 0.006834585 2 1 -0.000110450 0.000074057 0.000191488 3 6 0.010798904 -0.000988236 -0.002218656 4 1 0.000290399 -0.000280227 0.000089571 5 6 -0.003238570 0.001345584 -0.001160780 6 1 -0.000242075 -0.000113938 -0.000202623 7 1 0.000421775 -0.001396134 0.001426057 8 6 0.000956775 0.001263526 -0.004247509 9 1 -0.000115689 0.000048530 -0.000150553 10 1 0.001564982 -0.001131565 0.001260631 11 1 0.000125890 -0.000164261 0.000439456 12 6 0.002671231 0.001258826 -0.000949279 13 1 -0.001220336 0.000816920 -0.001850174 14 6 -0.001332069 -0.001531352 0.001014592 15 1 0.000100732 0.000627380 -0.000154128 16 1 -0.001360657 0.001143399 -0.000322678 ------------------------------------------------------------------- Cartesian Forces: Max 0.010798904 RMS 0.002602867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012572174 RMS 0.001452882 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 31 32 33 34 Eigenvalues --- -0.13140 -0.00440 0.00667 0.00902 0.01243 Eigenvalues --- 0.01528 0.01884 0.02174 0.02809 0.03181 Eigenvalues --- 0.03273 0.03715 0.04002 0.04395 0.05435 Eigenvalues --- 0.05570 0.06155 0.07181 0.07424 0.08225 Eigenvalues --- 0.09648 0.10302 0.11344 0.11928 0.12062 Eigenvalues --- 0.16437 0.17722 0.22877 0.23986 0.26484 Eigenvalues --- 0.26704 0.29692 0.34388 0.37289 0.37682 Eigenvalues --- 0.40259 0.41251 0.41958 0.42361 0.74519 Eigenvalues --- 0.78925 0.881301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00054 0.15111 -0.12238 -0.00019 -0.12268 R6 R7 R8 R9 R10 1 -0.00400 -0.04220 0.43157 0.03540 0.06735 R11 R12 R13 R14 R15 1 -0.04050 -0.00339 -0.06799 0.44081 0.07874 R16 R17 R18 R19 R20 1 0.08263 -0.11807 -0.00608 -0.03330 -0.15280 R21 R22 A1 A2 A3 1 -0.00637 -0.04788 -0.04336 0.01391 0.03471 A4 A5 A6 A7 A8 1 -0.04645 0.03524 0.01688 0.04337 -0.08762 A9 A10 A11 A12 A13 1 -0.03525 -0.03485 0.10822 0.01816 -0.06189 A14 A15 A16 A17 A18 1 0.03910 -0.03438 -0.01289 -0.03534 0.05036 A19 A20 A21 A22 A23 1 0.00475 -0.01237 -0.03828 0.00594 -0.03906 A24 A25 A26 A27 A28 1 -0.04373 -0.13527 0.00733 0.20501 0.00639 A29 A30 A31 A32 A33 1 -0.03838 0.02771 -0.06925 0.01293 0.16005 A34 D1 D2 D3 D4 1 -0.10772 0.00716 -0.03225 0.04429 0.00488 D5 D6 D7 D8 D9 1 0.00891 -0.20462 0.02387 -0.07538 -0.02312 D10 D11 D12 D13 D14 1 -0.23665 -0.00816 -0.10741 -0.00743 0.17151 D15 D16 D17 D18 D19 1 -0.01876 0.00396 -0.04106 0.13787 -0.05239 D20 D21 D22 D23 D24 1 -0.02967 0.02667 0.01893 0.06668 0.05895 D25 D26 D27 D28 D29 1 0.07634 0.07546 0.03749 0.03661 -0.05716 D30 D31 D32 D33 D34 1 -0.07918 -0.01972 -0.17419 -0.00997 -0.03199 D35 D36 D37 D38 D39 1 0.02747 -0.12700 -0.09773 -0.11975 -0.06029 D40 D41 D42 D43 D44 1 -0.21476 0.06310 0.04108 0.10054 -0.05393 RFO step: Lambda0=5.637518309D-06 Lambda=-4.54313018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 Iteration 1 RMS(Cart)= 0.03541109 RMS(Int)= 0.00089429 Iteration 2 RMS(Cart)= 0.00079518 RMS(Int)= 0.00029172 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00029172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08289 0.00021 0.00000 -0.00202 -0.00202 2.08087 R2 2.61978 0.01257 0.00000 0.03921 0.03924 2.65901 R3 2.60973 0.00258 0.00000 -0.00285 -0.00264 2.60709 R4 2.08271 0.00022 0.00000 -0.00164 -0.00164 2.08106 R5 2.60790 0.00309 0.00000 -0.00361 -0.00380 2.60410 R6 2.07711 0.00011 0.00000 -0.00083 -0.00083 2.07628 R7 2.08143 -0.00048 0.00000 -0.00071 -0.00061 2.08082 R8 3.98897 0.00071 0.00000 -0.01784 -0.01767 3.97130 R9 4.48115 0.00026 0.00000 -0.01796 -0.01779 4.46335 R10 4.42917 0.00050 0.00000 0.02464 0.02439 4.45356 R11 4.26813 0.00074 0.00000 0.02121 0.02127 4.28940 R12 2.07672 -0.00004 0.00000 -0.00127 -0.00127 2.07545 R13 2.08334 -0.00106 0.00000 -0.00488 -0.00466 2.07868 R14 4.00229 0.00053 0.00000 0.01069 0.01040 4.01269 R15 4.46103 0.00003 0.00000 -0.03027 -0.03032 4.43071 R16 4.44406 0.00051 0.00000 0.00048 0.00003 4.44409 R17 4.32342 0.00047 0.00000 0.01336 0.01375 4.33717 R18 2.07754 0.00022 0.00000 0.00167 0.00167 2.07921 R19 2.07452 0.00148 0.00000 0.00001 0.00001 2.07453 R20 2.61794 -0.00070 0.00000 -0.01069 -0.01072 2.60722 R21 2.07670 0.00037 0.00000 -0.00033 -0.00033 2.07638 R22 2.07896 -0.00016 0.00000 -0.00389 -0.00368 2.07529 A1 2.07106 0.00046 0.00000 -0.00638 -0.00630 2.06476 A2 2.08462 0.00039 0.00000 0.00875 0.00882 2.09343 A3 2.11533 -0.00098 0.00000 -0.00469 -0.00498 2.11035 A4 2.07166 0.00042 0.00000 -0.00913 -0.00889 2.06278 A5 2.11236 -0.00095 0.00000 0.00037 -0.00035 2.11201 A6 2.08645 0.00041 0.00000 0.00609 0.00640 2.09285 A7 2.08883 0.00006 0.00000 0.00860 0.00866 2.09749 A8 2.12938 -0.00072 0.00000 -0.01846 -0.01837 2.11101 A9 1.73336 -0.00032 0.00000 -0.02197 -0.02220 1.71117 A10 2.20893 0.00005 0.00000 -0.02133 -0.02165 2.18729 A11 2.00018 0.00055 0.00000 0.00548 0.00527 2.00545 A12 1.77970 0.00057 0.00000 0.01204 0.01223 1.79193 A13 1.56265 0.00013 0.00000 0.01538 0.01558 1.57823 A14 2.09385 0.00012 0.00000 0.01098 0.01113 2.10497 A15 2.12571 -0.00040 0.00000 0.00056 0.00056 2.12626 A16 1.71936 -0.00035 0.00000 -0.04046 -0.04044 1.67892 A17 2.20317 -0.00041 0.00000 -0.03635 -0.03737 2.16579 A18 2.00251 0.00016 0.00000 -0.00191 -0.00239 2.00012 A19 1.78298 0.00040 0.00000 0.01952 0.01955 1.80253 A20 1.52765 0.00045 0.00000 -0.00815 -0.00771 1.51994 A21 1.59436 -0.00067 0.00000 -0.03075 -0.03056 1.56381 A22 1.92426 0.00155 0.00000 0.01593 0.01543 1.93969 A23 2.06497 -0.00067 0.00000 -0.03240 -0.03225 2.03272 A24 1.74381 0.00084 0.00000 0.02020 0.01969 1.76351 A25 2.01120 0.00001 0.00000 0.00696 0.00675 2.01795 A26 2.09146 0.00015 0.00000 -0.00577 -0.00565 2.08581 A27 2.09675 -0.00033 0.00000 0.00565 0.00570 2.10244 A28 1.90525 0.00150 0.00000 -0.00732 -0.00838 1.89687 A29 1.60419 -0.00035 0.00000 -0.01136 -0.01057 1.59362 A30 1.68869 0.00116 0.00000 -0.03217 -0.03245 1.65624 A31 2.08409 -0.00063 0.00000 -0.00616 -0.00671 2.07738 A32 2.09179 0.00015 0.00000 -0.00107 -0.00151 2.09027 A33 2.10804 -0.00092 0.00000 0.00636 0.00657 2.11462 A34 2.01118 0.00038 0.00000 0.01093 0.01035 2.02152 D1 -0.00205 -0.00002 0.00000 0.00311 0.00303 0.00098 D2 -2.97217 0.00076 0.00000 0.02034 0.02035 -2.95182 D3 2.97156 -0.00083 0.00000 -0.01190 -0.01209 2.95947 D4 0.00144 -0.00005 0.00000 0.00533 0.00523 0.00667 D5 0.01388 -0.00010 0.00000 -0.03342 -0.03337 -0.01950 D6 -2.72828 0.00010 0.00000 -0.02183 -0.02182 -2.75009 D7 1.92667 0.00040 0.00000 -0.03016 -0.03015 1.89652 D8 2.00825 0.00021 0.00000 -0.02050 -0.02065 1.98760 D9 -2.95845 0.00071 0.00000 -0.01685 -0.01655 -2.97500 D10 0.58258 0.00092 0.00000 -0.00527 -0.00500 0.57759 D11 -1.04565 0.00122 0.00000 -0.01360 -0.01333 -1.05899 D12 -0.96408 0.00103 0.00000 -0.00393 -0.00383 -0.96791 D13 2.97157 -0.00086 0.00000 0.02341 0.02309 2.99466 D14 -0.55791 -0.00118 0.00000 0.05235 0.05226 -0.50564 D15 1.06224 -0.00115 0.00000 0.02270 0.02255 1.08479 D16 1.03166 -0.00131 0.00000 0.05761 0.05691 1.08857 D17 0.00288 -0.00008 0.00000 0.04226 0.04220 0.04509 D18 2.75659 -0.00040 0.00000 0.07120 0.07138 2.82797 D19 -1.90645 -0.00037 0.00000 0.04155 0.04166 -1.86479 D20 -1.93702 -0.00053 0.00000 0.07646 0.07602 -1.86100 D21 -1.27232 0.00042 0.00000 -0.01170 -0.01158 -1.28390 D22 0.86782 0.00069 0.00000 -0.02776 -0.02776 0.84006 D23 0.87810 0.00056 0.00000 -0.00635 -0.00631 0.87179 D24 3.01824 0.00083 0.00000 -0.02240 -0.02250 2.99575 D25 -0.95593 -0.00048 0.00000 -0.06190 -0.06180 -1.01773 D26 1.18392 -0.00008 0.00000 -0.06992 -0.07002 1.11390 D27 -3.10780 -0.00062 0.00000 -0.06551 -0.06525 3.11014 D28 -0.96794 -0.00021 0.00000 -0.07353 -0.07348 -1.04141 D29 0.05018 0.00004 0.00000 0.05460 0.05486 0.10505 D30 0.49966 -0.00036 0.00000 0.03847 0.03843 0.53809 D31 -1.76317 -0.00061 0.00000 0.07437 0.07445 -1.68872 D32 1.79633 0.00038 0.00000 0.02713 0.02692 1.82325 D33 -0.42143 0.00037 0.00000 0.05354 0.05387 -0.36756 D34 0.02804 -0.00003 0.00000 0.03741 0.03743 0.06548 D35 -2.23478 -0.00027 0.00000 0.07331 0.07345 -2.16133 D36 1.32472 0.00071 0.00000 0.02607 0.02593 1.35065 D37 1.86389 0.00033 0.00000 0.02354 0.02371 1.88761 D38 2.31337 -0.00008 0.00000 0.00742 0.00728 2.32065 D39 0.05054 -0.00032 0.00000 0.04332 0.04330 0.09384 D40 -2.67314 0.00067 0.00000 -0.00393 -0.00423 -2.67737 D41 -1.72619 -0.00012 0.00000 0.04258 0.04294 -1.68325 D42 -1.27672 -0.00052 0.00000 0.02646 0.02650 -1.25021 D43 2.74364 -0.00077 0.00000 0.06236 0.06252 2.80617 D44 0.01996 0.00022 0.00000 0.01511 0.01500 0.03495 Item Value Threshold Converged? Maximum Force 0.012572 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.163940 0.001800 NO RMS Displacement 0.035529 0.001200 NO Predicted change in Energy=-4.590572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141620 -0.155328 0.165216 2 1 0 0.067576 0.111922 1.230873 3 6 0 1.415294 -0.166983 -0.432713 4 1 0 2.285268 0.091026 0.191251 5 6 0 -1.001652 -0.257649 -0.600154 6 1 0 -1.987714 -0.091134 -0.145028 7 1 0 -1.012676 -0.855852 -1.524548 8 6 0 1.557052 -0.272974 -1.799329 9 1 0 2.540369 -0.143899 -2.271181 10 1 0 0.816664 -0.798541 -2.420283 11 1 0 -0.997875 2.089585 -0.891941 12 6 0 -0.732727 1.471996 -1.763079 13 1 0 -1.572473 1.162648 -2.398908 14 6 0 0.546908 1.533140 -2.275245 15 1 0 1.313341 2.127380 -1.758757 16 1 0 0.747804 1.307054 -3.330971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101149 0.000000 3 C 1.407090 2.159086 0.000000 4 H 2.157914 2.449368 1.101251 0.000000 5 C 1.379613 2.152323 2.424435 3.398785 0.000000 6 H 2.152774 2.481644 3.415989 4.290063 1.098720 7 H 2.162969 3.113820 2.749851 3.836271 1.101123 8 C 2.424197 3.398354 1.378031 2.150629 2.825814 9 H 3.419087 4.294709 2.155525 2.486732 3.918059 10 H 2.748493 3.836797 2.169713 3.125418 2.629013 11 H 2.730506 3.090741 3.335622 3.993316 2.365304 12 C 2.670391 3.384381 3.011664 3.851594 2.101520 13 H 3.354088 4.119357 3.815835 4.768592 2.361905 14 C 2.995168 3.813460 2.653193 3.344426 2.900154 15 H 3.207079 3.814693 2.651959 2.982266 3.519931 16 H 3.837883 4.764606 3.319371 4.030951 3.600868 6 7 8 9 10 6 H 0.000000 7 H 1.854338 0.000000 8 C 3.916011 2.649293 0.000000 9 H 5.002684 3.699792 1.098279 0.000000 10 H 3.679911 2.037673 1.099990 1.849850 0.000000 11 H 2.508624 3.012642 3.596206 4.405670 3.737600 12 C 2.576132 2.356724 2.879119 3.685437 2.826282 13 H 2.612349 2.269851 3.494916 4.317274 3.091068 14 C 3.687872 2.950107 2.123425 2.605065 2.351710 15 H 4.292189 3.790103 2.413035 2.631897 3.040611 16 H 4.425858 3.322742 2.344631 2.538052 2.295130 11 12 13 14 15 11 H 0.000000 12 C 1.100273 0.000000 13 H 1.860195 1.097793 0.000000 14 C 2.146979 1.379681 2.155072 0.000000 15 H 2.468708 2.148474 3.109410 1.098772 0.000000 16 H 3.099777 2.162744 2.504652 1.098195 1.861351 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 1.211409 0.723686 -0.312349 2 1 0 1.751882 1.243413 -1.118761 3 6 0 1.241518 -0.682866 -0.287722 4 1 0 1.805711 -1.204995 -1.076279 5 6 0 0.356868 1.428844 0.509749 6 1 0 0.227845 2.511467 0.373856 7 1 0 0.095722 1.052850 1.511199 8 6 0 0.413592 -1.396087 0.551816 9 1 0 0.341803 -2.488987 0.470386 10 1 0 0.066267 -0.984610 1.510997 11 1 0 -1.338813 1.255825 -1.130188 12 6 0 -1.456355 0.653761 -0.216786 13 1 0 -1.985696 1.144470 0.610349 14 6 0 -1.411350 -0.722692 -0.299690 15 1 0 -1.171023 -1.203865 -1.257821 16 1 0 -1.927797 -1.353446 0.436152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401207 3.9519250 2.5065104 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 125.5389423953 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= 8.874500 Diff= 0.454D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.468055 Diff=-0.541D+01 RMSDP= 0.592D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.103333 Diff=-0.365D+00 RMSDP= 0.259D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 3.054478 Diff=-0.489D-01 RMSDP= 0.435D-03. It= 5 PL= 0.573D-03 DiagD=F ESCF= 3.066395 Diff= 0.119D-01 RMSDP= 0.292D-03. It= 6 PL= 0.309D-03 DiagD=F ESCF= 3.065948 Diff=-0.447D-03 RMSDP= 0.387D-03. It= 7 PL= 0.910D-04 DiagD=F ESCF= 3.065393 Diff=-0.555D-03 RMSDP= 0.111D-03. It= 8 PL= 0.536D-04 DiagD=F ESCF= 3.065531 Diff= 0.138D-03 RMSDP= 0.839D-04. 3-point extrapolation. It= 9 PL= 0.341D-04 DiagD=F ESCF= 3.065496 Diff=-0.348D-04 RMSDP= 0.189D-03. It= 10 PL= 0.122D-03 DiagD=F ESCF= 3.065474 Diff=-0.214D-04 RMSDP= 0.100D-03. It= 11 PL= 0.402D-04 DiagD=F ESCF= 3.065516 Diff= 0.412D-04 RMSDP= 0.756D-04. It= 12 PL= 0.263D-04 DiagD=F ESCF= 3.065487 Diff=-0.282D-04 RMSDP= 0.188D-03. 3-point extrapolation. It= 13 PL= 0.484D-05 DiagD=F ESCF= 3.065383 Diff=-0.105D-03 RMSDP= 0.108D-04. It= 14 PL= 0.336D-05 DiagD=F ESCF= 3.065455 Diff= 0.726D-04 RMSDP= 0.798D-05. It= 15 PL= 0.230D-05 DiagD=F ESCF= 3.065451 Diff=-0.454D-05 RMSDP= 0.176D-04. It= 16 PL= 0.953D-06 DiagD=F ESCF= 3.065450 Diff=-0.956D-06 RMSDP= 0.168D-05. 4-point extrapolation. It= 17 PL= 0.657D-06 DiagD=F ESCF= 3.065450 Diff= 0.561D-06 RMSDP= 0.127D-05. It= 18 PL= 0.659D-06 DiagD=F ESCF= 3.065450 Diff= 0.253D-07 RMSDP= 0.808D-06. It= 19 PL= 0.278D-06 DiagD=F ESCF= 3.065450 Diff=-0.394D-07 RMSDP= 0.609D-06. It= 20 PL= 0.221D-06 DiagD=F ESCF= 3.065450 Diff=-0.183D-08 RMSDP= 0.459D-06. 3-point extrapolation. It= 21 PL= 0.135D-06 DiagD=F ESCF= 3.065450 Diff=-0.104D-08 RMSDP= 0.113D-05. It= 22 PL= 0.527D-06 DiagD=F ESCF= 3.065450 Diff=-0.513D-09 RMSDP= 0.536D-06. It= 23 PL= 0.155D-06 DiagD=F ESCF= 3.065450 Diff= 0.102D-08 RMSDP= 0.404D-06. It= 24 PL= 0.126D-06 DiagD=F ESCF= 3.065450 Diff=-0.799D-09 RMSDP= 0.106D-05. It= 25 PL= 0.444D-07 DiagD=F ESCF= 3.065450 Diff=-0.330D-08 RMSDP= 0.461D-07. Energy= 0.112655426792 NIter= 26. Dipole moment= -0.204183 -0.011332 0.063905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005722766 -0.000777211 -0.001974944 2 1 0.000139747 -0.000410109 0.000063660 3 6 -0.005243841 -0.001406534 0.003295366 4 1 0.000226584 -0.001235068 0.000196759 5 6 0.001861114 -0.004591527 0.003458366 6 1 -0.000066359 0.000489814 -0.000292977 7 1 -0.001084863 -0.000488728 0.000217818 8 6 0.001553591 -0.001937241 0.002494692 9 1 0.000145414 0.000838244 0.000364822 10 1 0.000893274 -0.002429318 0.000054478 11 1 -0.000693118 0.000467127 -0.000255212 12 6 -0.000174016 0.005807807 -0.002112526 13 1 -0.001208569 0.001394967 -0.001994475 14 6 -0.001405742 0.000954228 -0.000763491 15 1 0.000271016 0.001796629 -0.001235198 16 1 -0.000936998 0.001526919 -0.001517139 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807807 RMS 0.002030117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005836203 RMS 0.001118929 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 31 32 33 34 35 Eigenvalues --- -0.13197 0.00262 0.00673 0.00919 0.01268 Eigenvalues --- 0.01536 0.01891 0.02189 0.02823 0.03179 Eigenvalues --- 0.03269 0.03700 0.04008 0.04390 0.05430 Eigenvalues --- 0.05543 0.06138 0.07195 0.07428 0.08309 Eigenvalues --- 0.09751 0.10271 0.11335 0.11930 0.12006 Eigenvalues --- 0.16520 0.17849 0.22797 0.23963 0.26493 Eigenvalues --- 0.26731 0.29692 0.35506 0.37422 0.37708 Eigenvalues --- 0.40261 0.41435 0.41998 0.42585 0.74561 Eigenvalues --- 0.78971 0.881781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00051 0.14848 -0.12391 -0.00012 -0.12264 R6 R7 R8 R9 R10 1 -0.00415 -0.04496 0.43114 0.03300 0.07011 R11 R12 R13 R14 R15 1 -0.04745 -0.00355 -0.06747 0.44120 0.07316 R16 R17 R18 R19 R20 1 0.07744 -0.11989 -0.00595 -0.03467 -0.15250 R21 R22 A1 A2 A3 1 -0.00640 -0.04693 -0.04267 0.01498 0.03346 A4 A5 A6 A7 A8 1 -0.04712 0.03633 0.01691 0.04553 -0.09067 A9 A10 A11 A12 A13 1 -0.03721 -0.03606 0.11042 0.01825 -0.05976 A14 A15 A16 A17 A18 1 0.03863 -0.03624 -0.01600 -0.04081 0.04947 A19 A20 A21 A22 A23 1 0.00657 -0.01205 -0.03991 0.00606 -0.04099 A24 A25 A26 A27 A28 1 -0.04159 -0.13805 0.00566 0.20583 0.00569 A29 A30 A31 A32 A33 1 -0.03949 0.02578 -0.06938 0.01142 0.16042 A34 D1 D2 D3 D4 1 -0.11209 0.00740 -0.03093 0.04454 0.00621 D5 D6 D7 D8 D9 1 0.00501 -0.20546 0.01859 -0.07557 -0.02679 D10 D11 D12 D13 D14 1 -0.23727 -0.01322 -0.10738 -0.00400 0.17942 D15 D16 D17 D18 D19 1 -0.01378 0.01341 -0.03619 0.14723 -0.04598 D20 D21 D22 D23 D24 1 -0.01878 0.02314 0.01279 0.06430 0.05395 D25 D26 D27 D28 D29 1 0.06502 0.06241 0.02761 0.02500 -0.04931 D30 D31 D32 D33 D34 1 -0.07123 -0.00929 -0.17322 -0.00425 -0.02618 D35 D36 D37 D38 D39 1 0.03577 -0.12817 -0.09266 -0.11458 -0.05264 D40 D41 D42 D43 D44 1 -0.21657 0.06803 0.04610 0.10805 -0.05589 RFO step: Lambda0=3.778661370D-05 Lambda=-2.36508339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.03350529 RMS(Int)= 0.00092008 Iteration 2 RMS(Cart)= 0.00075132 RMS(Int)= 0.00031941 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08087 -0.00005 0.00000 0.00010 0.00010 2.08097 R2 2.65901 -0.00584 0.00000 0.00392 0.00402 2.66304 R3 2.60709 0.00094 0.00000 0.00409 0.00421 2.61130 R4 2.08106 0.00000 0.00000 -0.00004 -0.00004 2.08102 R5 2.60410 0.00053 0.00000 0.00520 0.00518 2.60928 R6 2.07628 0.00001 0.00000 0.00005 0.00005 2.07633 R7 2.08082 -0.00075 0.00000 0.00327 0.00322 2.08404 R8 3.97130 0.00411 0.00000 0.01572 0.01582 3.98712 R9 4.46335 0.00346 0.00000 0.02544 0.02562 4.48897 R10 4.45356 0.00079 0.00000 0.00776 0.00768 4.46125 R11 4.28940 -0.00007 0.00000 0.03289 0.03291 4.32230 R12 2.07545 0.00007 0.00000 0.00032 0.00032 2.07577 R13 2.07868 -0.00013 0.00000 -0.00296 -0.00279 2.07589 R14 4.01269 0.00332 0.00000 -0.00488 -0.00538 4.00731 R15 4.43071 0.00267 0.00000 0.05321 0.05304 4.48375 R16 4.44409 0.00124 0.00000 0.02617 0.02549 4.46958 R17 4.33717 0.00044 0.00000 0.03453 0.03546 4.37263 R18 2.07921 0.00023 0.00000 -0.00024 -0.00024 2.07897 R19 2.07453 -0.00031 0.00000 0.00305 0.00298 2.07751 R20 2.60722 0.00050 0.00000 0.00159 0.00149 2.60871 R21 2.07638 0.00058 0.00000 0.00084 0.00084 2.07722 R22 2.07529 -0.00064 0.00000 -0.00085 -0.00065 2.07464 A1 2.06476 -0.00034 0.00000 -0.00177 -0.00159 2.06317 A2 2.09343 0.00001 0.00000 -0.00254 -0.00231 2.09113 A3 2.11035 0.00032 0.00000 0.00507 0.00462 2.11497 A4 2.06278 -0.00004 0.00000 -0.00044 -0.00018 2.06260 A5 2.11201 -0.00012 0.00000 0.00327 0.00266 2.11467 A6 2.09285 0.00016 0.00000 -0.00134 -0.00107 2.09177 A7 2.09749 -0.00013 0.00000 -0.00207 -0.00194 2.09554 A8 2.11101 0.00105 0.00000 -0.00278 -0.00276 2.10825 A9 1.71117 0.00220 0.00000 0.01609 0.01610 1.72727 A10 2.18729 0.00168 0.00000 0.01541 0.01531 2.20259 A11 2.00545 -0.00094 0.00000 0.00283 0.00267 2.00812 A12 1.79193 -0.00090 0.00000 -0.00776 -0.00770 1.78423 A13 1.57823 -0.00060 0.00000 -0.01356 -0.01344 1.56479 A14 2.10497 -0.00034 0.00000 -0.00489 -0.00489 2.10008 A15 2.12626 0.00030 0.00000 -0.01201 -0.01184 2.11443 A16 1.67892 0.00224 0.00000 0.03351 0.03349 1.71241 A17 2.16579 0.00176 0.00000 0.02795 0.02658 2.19237 A18 2.00012 -0.00019 0.00000 0.00501 0.00427 2.00439 A19 1.80253 -0.00081 0.00000 -0.01779 -0.01766 1.78487 A20 1.51994 -0.00031 0.00000 0.01198 0.01235 1.53229 A21 1.56381 0.00114 0.00000 0.01200 0.01237 1.57618 A22 1.93969 -0.00168 0.00000 -0.00390 -0.00459 1.93510 A23 2.03272 0.00059 0.00000 0.01455 0.01479 2.04751 A24 1.76351 -0.00059 0.00000 -0.01654 -0.01697 1.74654 A25 2.01795 -0.00054 0.00000 0.00175 0.00159 2.01954 A26 2.08581 -0.00005 0.00000 0.00494 0.00486 2.09067 A27 2.10244 0.00081 0.00000 -0.01184 -0.01160 2.09084 A28 1.89687 -0.00036 0.00000 0.01380 0.01287 1.90974 A29 1.59362 0.00062 0.00000 -0.00349 -0.00293 1.59069 A30 1.65624 0.00022 0.00000 0.03608 0.03587 1.69211 A31 2.07738 0.00036 0.00000 -0.01014 -0.01054 2.06684 A32 2.09027 -0.00013 0.00000 0.00416 0.00383 2.09411 A33 2.11462 0.00029 0.00000 -0.01569 -0.01572 2.09889 A34 2.02152 -0.00027 0.00000 -0.00341 -0.00391 2.01762 D1 0.00098 -0.00001 0.00000 -0.00469 -0.00466 -0.00368 D2 -2.95182 0.00000 0.00000 -0.01352 -0.01324 -2.96506 D3 2.95947 -0.00005 0.00000 -0.00028 -0.00037 2.95910 D4 0.00667 -0.00004 0.00000 -0.00912 -0.00895 -0.00228 D5 -0.01950 -0.00010 0.00000 0.02442 0.02442 0.00492 D6 -2.75009 0.00017 0.00000 0.02950 0.02952 -2.72057 D7 1.89652 0.00023 0.00000 0.02503 0.02516 1.92168 D8 1.98760 0.00046 0.00000 0.01601 0.01613 2.00373 D9 -2.97500 -0.00002 0.00000 0.01985 0.01997 -2.95503 D10 0.57759 0.00025 0.00000 0.02493 0.02507 0.60265 D11 -1.05899 0.00031 0.00000 0.02046 0.02071 -1.03828 D12 -0.96791 0.00054 0.00000 0.01143 0.01168 -0.95622 D13 2.99466 -0.00013 0.00000 -0.02576 -0.02613 2.96853 D14 -0.50564 -0.00094 0.00000 -0.06450 -0.06433 -0.56998 D15 1.08479 -0.00054 0.00000 -0.02503 -0.02548 1.05930 D16 1.08857 -0.00088 0.00000 -0.06313 -0.06354 1.02503 D17 0.04509 -0.00010 0.00000 -0.03485 -0.03496 0.01013 D18 2.82797 -0.00090 0.00000 -0.07358 -0.07316 2.75481 D19 -1.86479 -0.00051 0.00000 -0.03412 -0.03431 -1.89910 D20 -1.86100 -0.00085 0.00000 -0.07222 -0.07236 -1.93337 D21 -1.28390 -0.00092 0.00000 0.01859 0.01842 -1.26548 D22 0.84006 -0.00085 0.00000 0.02851 0.02825 0.86832 D23 0.87179 -0.00054 0.00000 0.01974 0.01968 0.89147 D24 2.99575 -0.00047 0.00000 0.02965 0.02952 3.02526 D25 -1.01773 0.00086 0.00000 0.06431 0.06444 -0.95329 D26 1.11390 0.00089 0.00000 0.07067 0.07051 1.18441 D27 3.11014 0.00066 0.00000 0.06272 0.06308 -3.10996 D28 -1.04141 0.00069 0.00000 0.06909 0.06915 -0.97227 D29 0.10505 -0.00037 0.00000 -0.05614 -0.05612 0.04892 D30 0.53809 -0.00028 0.00000 -0.04516 -0.04523 0.49286 D31 -1.68872 -0.00085 0.00000 -0.06292 -0.06294 -1.75166 D32 1.82325 -0.00048 0.00000 -0.01537 -0.01587 1.80739 D33 -0.36756 -0.00032 0.00000 -0.04954 -0.04939 -0.41695 D34 0.06548 -0.00023 0.00000 -0.03856 -0.03849 0.02698 D35 -2.16133 -0.00079 0.00000 -0.05632 -0.05620 -2.21753 D36 1.35065 -0.00043 0.00000 -0.00877 -0.00913 1.34152 D37 1.88761 -0.00008 0.00000 -0.04105 -0.04105 1.84656 D38 2.32065 0.00002 0.00000 -0.03007 -0.03015 2.29050 D39 0.09384 -0.00055 0.00000 -0.04783 -0.04786 0.04598 D40 -2.67737 -0.00018 0.00000 -0.00028 -0.00079 -2.67816 D41 -1.68325 0.00038 0.00000 -0.05422 -0.05400 -1.73726 D42 -1.25021 0.00047 0.00000 -0.04325 -0.04311 -1.29332 D43 2.80617 -0.00010 0.00000 -0.06101 -0.06082 2.74535 D44 0.03495 0.00027 0.00000 -0.01346 -0.01374 0.02121 Item Value Threshold Converged? Maximum Force 0.005836 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.152330 0.001800 NO RMS Displacement 0.033649 0.001200 NO Predicted change in Energy=-9.743439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137014 -0.179250 0.173295 2 1 0 0.057756 0.052381 1.246937 3 6 0 1.417216 -0.177935 -0.415751 4 1 0 2.283041 0.058214 0.222438 5 6 0 -1.006023 -0.254031 -0.599593 6 1 0 -1.990595 -0.078213 -0.144675 7 1 0 -1.020471 -0.845218 -1.530458 8 6 0 1.573520 -0.254025 -1.785535 9 1 0 2.559345 -0.089523 -2.241257 10 1 0 0.865922 -0.818817 -2.407667 11 1 0 -0.970000 2.112998 -0.887364 12 6 0 -0.732673 1.486680 -1.760130 13 1 0 -1.588484 1.198138 -2.386984 14 6 0 0.535569 1.520915 -2.304276 15 1 0 1.316293 2.139470 -1.839366 16 1 0 0.689350 1.280607 -3.364410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101200 0.000000 3 C 1.409218 2.160025 0.000000 4 H 2.159684 2.449801 1.101228 0.000000 5 C 1.381840 2.152948 2.431395 3.404582 0.000000 6 H 2.153610 2.479795 3.420030 4.291544 1.098747 7 H 2.164731 3.111620 2.762274 3.847340 1.102824 8 C 2.430258 3.404014 1.380771 2.152409 2.839103 9 H 3.421374 4.294832 2.155168 2.483539 3.928610 10 H 2.757122 3.842948 2.163882 3.113657 2.663137 11 H 2.757695 3.139692 3.342095 4.004507 2.384730 12 C 2.696258 3.424097 3.033203 3.881445 2.109891 13 H 3.380765 4.150693 3.848841 4.805957 2.375463 14 C 3.031132 3.872468 2.688851 3.402563 2.903943 15 H 3.289067 3.932572 2.721623 3.085006 3.557954 16 H 3.866731 4.813727 3.369232 4.110909 3.587982 6 7 8 9 10 6 H 0.000000 7 H 1.857372 0.000000 8 C 3.927627 2.672708 0.000000 9 H 5.009764 3.727116 1.098451 0.000000 10 H 3.718780 2.080547 1.098515 1.851281 0.000000 11 H 2.528756 3.027732 3.588733 4.374975 3.778555 12 C 2.577005 2.360789 2.889502 3.681477 2.879258 13 H 2.611267 2.287265 3.531117 4.345548 3.176893 14 C 3.688169 2.935752 2.120577 2.587112 2.365200 15 H 4.327309 3.803190 2.407879 2.583622 3.045860 16 H 4.403997 3.287248 2.372698 2.575967 2.313896 11 12 13 14 15 11 H 0.000000 12 C 1.100146 0.000000 13 H 1.862351 1.099371 0.000000 14 C 2.150567 1.380472 2.150029 0.000000 15 H 2.476721 2.151900 3.102212 1.099219 0.000000 16 H 3.095492 2.153677 2.480058 1.097853 1.859156 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 1.256626 0.683562 -0.294839 2 1 0 1.845390 1.189039 -1.076178 3 6 0 1.233641 -0.725433 -0.284807 4 1 0 1.802757 -1.260345 -1.061132 5 6 0 0.404111 1.418686 0.506593 6 1 0 0.310835 2.503766 0.361186 7 1 0 0.115885 1.055031 1.507044 8 6 0 0.360152 -1.419994 0.528292 9 1 0 0.237121 -2.505209 0.410963 10 1 0 0.059934 -1.024763 1.508290 11 1 0 -1.291773 1.279211 -1.164174 12 6 0 -1.438862 0.708304 -0.235330 13 1 0 -1.963589 1.238404 0.572303 14 6 0 -1.454647 -0.671544 -0.273688 15 1 0 -1.277350 -1.196771 -1.222890 16 1 0 -2.005342 -1.239844 0.487266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452477 3.8969123 2.4669714 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 125.1126194731 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= 8.861833 Diff= 0.453D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.449086 Diff=-0.541D+01 RMSDP= 0.594D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.082204 Diff=-0.367D+00 RMSDP= 0.255D-02. It= 4 PL= 0.148D-02 DiagD=F ESCF= 3.033724 Diff=-0.485D-01 RMSDP= 0.281D-03. It= 5 PL= 0.607D-03 DiagD=F ESCF= 3.046195 Diff= 0.125D-01 RMSDP= 0.133D-03. It= 6 PL= 0.254D-03 DiagD=F ESCF= 3.046074 Diff=-0.121D-03 RMSDP= 0.121D-03. It= 7 PL= 0.638D-04 DiagD=F ESCF= 3.046006 Diff=-0.683D-04 RMSDP= 0.163D-04. It= 8 PL= 0.348D-04 DiagD=F ESCF= 3.046033 Diff= 0.266D-04 RMSDP= 0.114D-04. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.046032 Diff=-0.673D-06 RMSDP= 0.189D-04. It= 10 PL= 0.243D-05 DiagD=F ESCF= 3.046031 Diff=-0.121D-05 RMSDP= 0.347D-05. It= 11 PL= 0.174D-05 DiagD=F ESCF= 3.046031 Diff= 0.526D-06 RMSDP= 0.263D-05. 3-point extrapolation. It= 12 PL= 0.124D-05 DiagD=F ESCF= 3.046031 Diff=-0.343D-07 RMSDP= 0.645D-05. It= 13 PL= 0.475D-05 DiagD=F ESCF= 3.046031 Diff=-0.170D-07 RMSDP= 0.308D-05. It= 14 PL= 0.147D-05 DiagD=F ESCF= 3.046031 Diff= 0.336D-07 RMSDP= 0.232D-05. It= 15 PL= 0.104D-05 DiagD=F ESCF= 3.046031 Diff=-0.267D-07 RMSDP= 0.616D-05. It= 16 PL= 0.235D-06 DiagD=F ESCF= 3.046031 Diff=-0.111D-06 RMSDP= 0.251D-06. 4-point extrapolation. It= 17 PL= 0.139D-06 DiagD=F ESCF= 3.046031 Diff= 0.761D-07 RMSDP= 0.194D-06. It= 18 PL= 0.859D-07 DiagD=F ESCF= 3.046031 Diff= 0.247D-08 RMSDP= 0.333D-06. It= 19 PL= 0.367D-07 DiagD=F ESCF= 3.046031 Diff=-0.301D-08 RMSDP= 0.710D-07. Energy= 0.111941783244 NIter= 20. Dipole moment= -0.209637 0.001124 0.055440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008520251 -0.000127342 -0.005112484 2 1 0.000216423 0.000063888 -0.000091525 3 6 -0.009556767 -0.000663163 0.003585588 4 1 -0.000104422 -0.000390793 0.000122856 5 6 0.003713707 -0.003133586 0.001181506 6 1 0.000062562 0.000102594 -0.000333649 7 1 -0.000736568 0.000577081 0.001002782 8 6 0.000295830 -0.000621974 0.003808278 9 1 0.000067477 0.000400576 0.000180762 10 1 -0.000512864 -0.001245412 -0.001110956 11 1 -0.000474817 -0.000112160 -0.000231293 12 6 -0.001288252 0.002930169 -0.000625576 13 1 -0.000961295 0.000850259 -0.000431014 14 6 0.000421223 0.000546246 0.000177875 15 1 0.000173654 0.000622042 -0.000502700 16 1 0.000163858 0.000201575 -0.001620448 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556767 RMS 0.002351787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010969614 RMS 0.001271825 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.12990 -0.01128 0.00689 0.00961 0.01318 Eigenvalues --- 0.01558 0.01896 0.02238 0.02797 0.03120 Eigenvalues --- 0.03248 0.03723 0.04011 0.04393 0.05423 Eigenvalues --- 0.05568 0.06140 0.07162 0.07451 0.08507 Eigenvalues --- 0.09805 0.10320 0.11347 0.12018 0.12044 Eigenvalues --- 0.16318 0.17587 0.22840 0.24008 0.26406 Eigenvalues --- 0.26631 0.29697 0.36973 0.37606 0.38805 Eigenvalues --- 0.40259 0.41704 0.42047 0.45210 0.74557 Eigenvalues --- 0.78955 0.888751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00010 0.14480 -0.12366 0.00015 -0.12293 R6 R7 R8 R9 R10 1 -0.00363 -0.04535 0.43053 0.02556 0.04580 R11 R12 R13 R14 R15 1 -0.08509 -0.00293 -0.06631 0.43687 0.05392 R16 R17 R18 R19 R20 1 0.06337 -0.16041 -0.00671 -0.03311 -0.15107 R21 R22 A1 A2 A3 1 -0.00661 -0.04648 -0.04053 0.01233 0.03392 A4 A5 A6 A7 A8 1 -0.04380 0.03420 0.01523 0.04246 -0.07788 A9 A10 A11 A12 A13 1 -0.03441 -0.03308 0.10624 0.01750 -0.05863 A14 A15 A16 A17 A18 1 0.03796 -0.02608 -0.01426 -0.03194 0.04764 A19 A20 A21 A22 A23 1 0.00793 -0.01571 -0.03112 0.00282 -0.03346 A24 A25 A26 A27 A28 1 -0.04029 -0.14047 0.00812 0.20786 0.00430 A29 A30 A31 A32 A33 1 -0.02858 0.02166 -0.05534 0.01177 0.16509 A34 D1 D2 D3 D4 1 -0.10997 0.01182 -0.02508 0.04930 0.01240 D5 D6 D7 D8 D9 1 0.00415 -0.21776 0.01827 -0.07485 -0.02864 D10 D11 D12 D13 D14 1 -0.25056 -0.01452 -0.10764 -0.00429 0.18235 D15 D16 D17 D18 D19 1 -0.01790 0.01085 -0.03585 0.15080 -0.04945 D20 D21 D22 D23 D24 1 -0.02070 0.01559 0.01106 0.05456 0.05003 D25 D26 D27 D28 D29 1 0.06369 0.06526 0.02561 0.02718 -0.04450 D30 D31 D32 D33 D34 1 -0.06441 -0.01733 -0.17472 -0.00234 -0.02225 D35 D36 D37 D38 D39 1 0.02484 -0.13256 -0.07773 -0.09764 -0.05056 D40 D41 D42 D43 D44 1 -0.20795 0.07965 0.05974 0.10682 -0.05057 RFO step: Lambda0=8.592885120D-08 Lambda=-1.13935497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.02248524 RMS(Int)= 0.00041221 Iteration 2 RMS(Cart)= 0.00038987 RMS(Int)= 0.00012393 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08097 -0.00009 0.00000 0.00066 0.00066 2.08162 R2 2.66304 -0.01097 0.00000 -0.02085 -0.02090 2.64214 R3 2.61130 -0.00120 0.00000 -0.00114 -0.00116 2.61014 R4 2.08102 -0.00009 0.00000 0.00084 0.00084 2.08186 R5 2.60928 -0.00113 0.00000 -0.00129 -0.00131 2.60797 R6 2.07633 -0.00018 0.00000 -0.00115 -0.00115 2.07518 R7 2.08404 -0.00133 0.00000 -0.00377 -0.00356 2.08047 R8 3.98712 0.00141 0.00000 0.00842 0.00849 3.99560 R9 4.48897 0.00178 0.00000 0.04644 0.04632 4.53529 R10 4.46125 -0.00001 0.00000 0.06820 0.06811 4.52935 R11 4.32230 0.00013 0.00000 0.14638 0.14639 4.46869 R12 2.07577 0.00005 0.00000 -0.00094 -0.00094 2.07483 R13 2.07589 0.00101 0.00000 0.00294 0.00300 2.07890 R14 4.00731 0.00085 0.00000 0.01415 0.01435 4.02166 R15 4.48375 0.00142 0.00000 0.06705 0.06683 4.55058 R16 4.46958 0.00053 0.00000 0.06127 0.06127 4.53085 R17 4.37263 0.00007 0.00000 0.13383 0.13384 4.50647 R18 2.07897 -0.00014 0.00000 0.00106 0.00106 2.08004 R19 2.07751 -0.00029 0.00000 0.00100 0.00112 2.07863 R20 2.60871 0.00079 0.00000 0.00001 0.00006 2.60878 R21 2.07722 0.00026 0.00000 0.00090 0.00090 2.07812 R22 2.07464 0.00060 0.00000 0.00153 0.00163 2.07627 A1 2.06317 -0.00055 0.00000 -0.00184 -0.00177 2.06141 A2 2.09113 -0.00019 0.00000 0.00128 0.00135 2.09247 A3 2.11497 0.00081 0.00000 -0.00140 -0.00161 2.11336 A4 2.06260 -0.00036 0.00000 -0.00317 -0.00310 2.05950 A5 2.11467 0.00046 0.00000 0.00124 0.00103 2.11570 A6 2.09177 -0.00004 0.00000 0.00002 0.00009 2.09187 A7 2.09554 -0.00006 0.00000 0.00694 0.00687 2.10241 A8 2.10825 0.00100 0.00000 -0.01297 -0.01302 2.09524 A9 1.72727 0.00129 0.00000 -0.01123 -0.01113 1.71614 A10 2.20259 0.00100 0.00000 -0.01316 -0.01351 2.18908 A11 2.00812 -0.00102 0.00000 -0.00131 -0.00138 2.00674 A12 1.78423 -0.00080 0.00000 -0.00374 -0.00383 1.78040 A13 1.56479 -0.00061 0.00000 -0.01733 -0.01722 1.54757 A14 2.10008 -0.00015 0.00000 0.00470 0.00464 2.10472 A15 2.11443 0.00046 0.00000 -0.00727 -0.00721 2.10722 A16 1.71241 0.00126 0.00000 -0.01265 -0.01255 1.69986 A17 2.19237 0.00123 0.00000 -0.01919 -0.01924 2.17313 A18 2.00439 -0.00041 0.00000 0.00012 0.00010 2.00449 A19 1.78487 -0.00068 0.00000 -0.00583 -0.00587 1.77900 A20 1.53229 -0.00049 0.00000 -0.00819 -0.00823 1.52405 A21 1.57618 0.00089 0.00000 -0.02936 -0.02926 1.54691 A22 1.93510 -0.00194 0.00000 -0.00569 -0.00591 1.92919 A23 2.04751 0.00035 0.00000 -0.03221 -0.03284 2.01467 A24 1.74654 -0.00086 0.00000 -0.01229 -0.01234 1.73420 A25 2.01954 -0.00053 0.00000 -0.00305 -0.00301 2.01653 A26 2.09067 0.00003 0.00000 -0.00197 -0.00233 2.08834 A27 2.09084 0.00080 0.00000 0.01078 0.01093 2.10177 A28 1.90974 -0.00096 0.00000 -0.00203 -0.00212 1.90762 A29 1.59069 0.00048 0.00000 -0.03058 -0.03059 1.56011 A30 1.69211 -0.00042 0.00000 -0.00062 -0.00069 1.69142 A31 2.06684 0.00057 0.00000 -0.03489 -0.03511 2.03173 A32 2.09411 -0.00019 0.00000 -0.00107 -0.00130 2.09281 A33 2.09889 0.00051 0.00000 0.00630 0.00635 2.10524 A34 2.01762 -0.00020 0.00000 -0.00399 -0.00387 2.01375 D1 -0.00368 0.00000 0.00000 -0.00503 -0.00504 -0.00872 D2 -2.96506 -0.00037 0.00000 0.00704 0.00702 -2.95804 D3 2.95910 0.00037 0.00000 -0.01736 -0.01736 2.94173 D4 -0.00228 0.00000 0.00000 -0.00528 -0.00531 -0.00759 D5 0.00492 -0.00017 0.00000 -0.01783 -0.01782 -0.01290 D6 -2.72057 0.00026 0.00000 0.00287 0.00284 -2.71773 D7 1.92168 -0.00031 0.00000 -0.02731 -0.02744 1.89424 D8 2.00373 -0.00023 0.00000 -0.05045 -0.05034 1.95339 D9 -2.95503 -0.00051 0.00000 -0.00499 -0.00496 -2.95999 D10 0.60265 -0.00008 0.00000 0.01571 0.01571 0.61836 D11 -1.03828 -0.00064 0.00000 -0.01446 -0.01457 -1.05285 D12 -0.95622 -0.00056 0.00000 -0.03761 -0.03748 -0.99370 D13 2.96853 0.00039 0.00000 0.00105 0.00108 2.96961 D14 -0.56998 0.00001 0.00000 -0.00614 -0.00611 -0.57609 D15 1.05930 0.00043 0.00000 0.01493 0.01497 1.07428 D16 1.02503 0.00017 0.00000 0.02631 0.02620 1.05123 D17 0.01013 0.00005 0.00000 0.01364 0.01367 0.02380 D18 2.75481 -0.00033 0.00000 0.00645 0.00648 2.76129 D19 -1.89910 0.00009 0.00000 0.02752 0.02757 -1.87153 D20 -1.93337 -0.00017 0.00000 0.03890 0.03879 -1.89458 D21 -1.26548 -0.00065 0.00000 0.03492 0.03485 -1.23062 D22 0.86832 -0.00069 0.00000 0.01802 0.01814 0.88646 D23 0.89147 -0.00050 0.00000 0.03705 0.03698 0.92845 D24 3.02526 -0.00055 0.00000 0.02014 0.02027 3.04554 D25 -0.95329 0.00085 0.00000 -0.00019 -0.00019 -0.95348 D26 1.18441 0.00061 0.00000 -0.01503 -0.01485 1.16956 D27 -3.10996 0.00078 0.00000 0.00111 0.00101 -3.10895 D28 -0.97227 0.00053 0.00000 -0.01373 -0.01365 -0.98591 D29 0.04892 -0.00025 0.00000 -0.01037 -0.01041 0.03851 D30 0.49286 0.00017 0.00000 -0.01687 -0.01698 0.47588 D31 -1.75166 -0.00010 0.00000 0.02998 0.02988 -1.72178 D32 1.80739 -0.00038 0.00000 0.02752 0.02754 1.83493 D33 -0.41695 -0.00014 0.00000 0.00346 0.00353 -0.41342 D34 0.02698 0.00028 0.00000 -0.00305 -0.00303 0.02395 D35 -2.21753 0.00000 0.00000 0.04380 0.04382 -2.17371 D36 1.34152 -0.00027 0.00000 0.04134 0.04149 1.38300 D37 1.84656 -0.00042 0.00000 -0.05240 -0.05230 1.79426 D38 2.29050 0.00000 0.00000 -0.05890 -0.05886 2.23163 D39 0.04598 -0.00027 0.00000 -0.01206 -0.01201 0.03397 D40 -2.67816 -0.00054 0.00000 -0.01452 -0.01434 -2.69250 D41 -1.73726 0.00019 0.00000 -0.03847 -0.03851 -1.77576 D42 -1.29332 0.00061 0.00000 -0.04497 -0.04507 -1.33839 D43 2.74535 0.00034 0.00000 0.00188 0.00178 2.74713 D44 0.02121 0.00006 0.00000 -0.00058 -0.00055 0.02066 Item Value Threshold Converged? Maximum Force 0.010970 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.083331 0.001800 NO RMS Displacement 0.022523 0.001200 NO Predicted change in Energy=-8.578645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137459 -0.171702 0.165202 2 1 0 0.055964 0.082658 1.233877 3 6 0 1.408319 -0.168489 -0.417679 4 1 0 2.268186 0.096715 0.217915 5 6 0 -1.002339 -0.261986 -0.609712 6 1 0 -1.992356 -0.093703 -0.165360 7 1 0 -1.001008 -0.877428 -1.522562 8 6 0 1.568394 -0.264221 -1.785093 9 1 0 2.551586 -0.100131 -2.245424 10 1 0 0.865309 -0.852041 -2.393673 11 1 0 -0.947174 2.084803 -0.855798 12 6 0 -0.731592 1.492530 -1.758181 13 1 0 -1.603301 1.242235 -2.380596 14 6 0 0.534571 1.521098 -2.307554 15 1 0 1.328838 2.108435 -1.824328 16 1 0 0.685924 1.313618 -3.375831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101547 0.000000 3 C 1.398158 2.149320 0.000000 4 H 2.148215 2.434400 1.101674 0.000000 5 C 1.381224 2.153509 2.420101 3.392634 0.000000 6 H 2.156726 2.486881 3.410843 4.281983 1.098136 7 H 2.154693 3.104337 2.743759 3.829601 1.100939 8 C 2.420699 3.394399 1.380076 2.152214 2.826692 9 H 3.412367 4.285682 2.156938 2.487389 3.915626 10 H 2.745992 3.832469 2.160244 3.112651 2.649300 11 H 2.703828 3.062942 3.289015 3.929872 2.360301 12 C 2.687810 3.400058 3.022440 3.853819 2.114382 13 H 3.392720 4.142728 3.861740 4.801342 2.399972 14 C 3.022878 3.852260 2.681374 3.378207 2.902438 15 H 3.252175 3.882860 2.677566 3.016645 3.539572 16 H 3.878906 4.812642 3.386615 4.110890 3.603356 6 7 8 9 10 6 H 0.000000 7 H 1.854453 0.000000 8 C 3.915552 2.654575 0.000000 9 H 4.997411 3.707781 1.097951 0.000000 10 H 3.702257 2.059761 1.100104 1.852262 0.000000 11 H 2.512966 3.036822 3.565050 4.352737 3.778255 12 C 2.577352 2.396831 2.894275 3.681471 2.907053 13 H 2.615983 2.364730 3.561415 4.368443 3.237313 14 C 3.685368 2.954173 2.128172 2.588550 2.397622 15 H 4.316470 3.799291 2.385041 2.559335 3.050152 16 H 4.411447 3.328817 2.408065 2.599461 2.384720 11 12 13 14 15 11 H 0.000000 12 C 1.100708 0.000000 13 H 1.861567 1.099966 0.000000 14 C 2.149635 1.380505 2.157219 0.000000 15 H 2.473629 2.151530 3.107599 1.099696 0.000000 16 H 3.100372 2.158275 2.497226 1.098714 1.858019 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 -1.245576 -0.683410 -0.301496 2 1 0 -1.811472 -1.190839 -1.098793 3 6 0 -1.226761 0.714604 -0.294445 4 1 0 -1.772390 1.243238 -1.092267 5 6 0 -0.403342 -1.412113 0.515458 6 1 0 -0.302218 -2.497663 0.384089 7 1 0 -0.152736 -1.040162 1.520902 8 6 0 -0.373455 1.414358 0.534301 9 1 0 -0.249208 2.499332 0.420760 10 1 0 -0.101263 1.018954 1.524148 11 1 0 1.249830 -1.267753 -1.162993 12 6 0 1.441383 -0.704152 -0.237131 13 1 0 1.990902 -1.248983 0.544605 14 6 0 1.454202 0.675951 -0.267908 15 1 0 1.241796 1.205453 -1.208037 16 1 0 2.028053 1.246994 0.474910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3559082 3.9011622 2.4824467 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 125.2624370826 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= 100.846362 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.449D-01 DiagD=T ESCF= 19.754780 Diff=-0.811D+02 RMSDP= 0.453D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.965297 Diff=-0.138D+02 RMSDP= 0.416D-01. It= 4 PL= 0.558D-02 DiagD=F ESCF= -0.785143 Diff=-0.675D+01 RMSDP= 0.699D-02. It= 5 PL= 0.461D-02 DiagD=F ESCF= 3.119907 Diff= 0.391D+01 RMSDP= 0.321D-02. It= 6 PL= 0.166D-02 DiagD=F ESCF= 3.061567 Diff=-0.583D-01 RMSDP= 0.167D-02. It= 7 PL= 0.473D-03 DiagD=F ESCF= 3.049316 Diff=-0.123D-01 RMSDP= 0.535D-03. It= 8 PL= 0.152D-03 DiagD=F ESCF= 3.051396 Diff= 0.208D-02 RMSDP= 0.363D-03. It= 9 PL= 0.113D-03 DiagD=F ESCF= 3.050780 Diff=-0.617D-03 RMSDP= 0.658D-03. It= 10 PL= 0.748D-04 DiagD=F ESCF= 3.049412 Diff=-0.137D-02 RMSDP= 0.124D-03. It= 11 PL= 0.280D-04 DiagD=F ESCF= 3.050084 Diff= 0.672D-03 RMSDP= 0.675D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.050062 Diff=-0.220D-04 RMSDP= 0.105D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.050025 Diff=-0.374D-04 RMSDP= 0.258D-04. 4-point extrapolation. It= 14 PL= 0.582D-05 DiagD=F ESCF= 3.050039 Diff= 0.141D-04 RMSDP= 0.160D-04. It= 15 PL= 0.722D-05 DiagD=F ESCF= 3.050039 Diff= 0.214D-07 RMSDP= 0.626D-04. It= 16 PL= 0.262D-05 DiagD=F ESCF= 3.050026 Diff=-0.128D-04 RMSDP= 0.400D-05. It= 17 PL= 0.649D-05 DiagD=F ESCF= 3.050037 Diff= 0.104D-04 RMSDP= 0.613D-05. It= 18 PL= 0.239D-05 DiagD=F ESCF= 3.050036 Diff=-0.165D-06 RMSDP= 0.758D-05. It= 19 PL= 0.102D-05 DiagD=F ESCF= 3.050036 Diff=-0.199D-06 RMSDP= 0.250D-05. It= 20 PL= 0.621D-06 DiagD=F ESCF= 3.050036 Diff= 0.454D-07 RMSDP= 0.160D-05. 3-point extrapolation. It= 21 PL= 0.459D-06 DiagD=F ESCF= 3.050036 Diff=-0.121D-07 RMSDP= 0.357D-05. It= 22 PL= 0.186D-05 DiagD=F ESCF= 3.050036 Diff=-0.899D-08 RMSDP= 0.173D-05. It= 23 PL= 0.729D-06 DiagD=F ESCF= 3.050036 Diff= 0.174D-07 RMSDP= 0.150D-05. It= 24 PL= 0.410D-06 DiagD=F ESCF= 3.050036 Diff=-0.104D-07 RMSDP= 0.324D-05. It= 25 PL= 0.319D-06 DiagD=F ESCF= 3.050036 Diff=-0.314D-07 RMSDP= 0.414D-06. It= 26 PL= 0.129D-06 DiagD=F ESCF= 3.050036 Diff= 0.191D-07 RMSDP= 0.180D-06. It= 27 PL= 0.569D-07 DiagD=F ESCF= 3.050036 Diff=-0.156D-09 RMSDP= 0.210D-06. It= 28 PL= 0.419D-07 DiagD=F ESCF= 3.050036 Diff=-0.172D-09 RMSDP= 0.747D-07. Energy= 0.112088960971 NIter= 29. Dipole moment= 0.205605 -0.001002 0.054395 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747950 0.000905538 0.001540600 2 1 -0.000385229 -0.000237026 0.000280002 3 6 0.001651420 -0.000035292 0.000698321 4 1 0.000650032 -0.000874555 -0.000069580 5 6 0.001477967 -0.004369630 0.001171828 6 1 -0.000048518 0.000542328 0.000035538 7 1 -0.001555821 0.001532141 -0.001310951 8 6 0.000075285 -0.001678145 0.000802093 9 1 0.000233326 0.000531398 0.000200358 10 1 0.000037950 0.000575065 -0.001368120 11 1 -0.000655003 0.001104562 -0.001025668 12 6 -0.001182736 0.001576994 0.000253525 13 1 0.000329507 0.000004183 -0.000014252 14 6 0.000449910 -0.000145972 -0.000070205 15 1 -0.000230687 0.001498821 -0.000859372 16 1 -0.000099452 -0.000930409 -0.000264117 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369630 RMS 0.001069442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002414152 RMS 0.000653333 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.12698 0.00559 0.00756 0.00937 0.01400 Eigenvalues --- 0.01590 0.01902 0.02398 0.02784 0.03161 Eigenvalues --- 0.03224 0.03714 0.03968 0.04386 0.05386 Eigenvalues --- 0.05546 0.06123 0.07053 0.07416 0.08451 Eigenvalues --- 0.09753 0.10254 0.11294 0.11977 0.12012 Eigenvalues --- 0.16198 0.17484 0.22698 0.23874 0.26298 Eigenvalues --- 0.26434 0.29646 0.36982 0.37603 0.38932 Eigenvalues --- 0.40258 0.41709 0.42047 0.45813 0.74603 Eigenvalues --- 0.78940 0.890431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00003 0.14773 -0.12491 0.00001 -0.12251 R6 R7 R8 R9 R10 1 -0.00372 -0.05016 0.43280 0.03334 0.05539 R11 R12 R13 R14 R15 1 -0.06484 -0.00282 -0.06425 0.43318 0.06775 R16 R17 R18 R19 R20 1 0.07467 -0.14385 -0.00736 -0.03449 -0.14958 R21 R22 A1 A2 A3 1 -0.00681 -0.04344 -0.03938 0.01306 0.03193 A4 A5 A6 A7 A8 1 -0.04351 0.03276 0.01623 0.04296 -0.07806 A9 A10 A11 A12 A13 1 -0.03477 -0.03560 0.10935 0.01507 -0.06235 A14 A15 A16 A17 A18 1 0.03824 -0.02851 -0.01290 -0.02918 0.04893 A19 A20 A21 A22 A23 1 0.00565 -0.01573 -0.03233 -0.00037 -0.03602 A24 A25 A26 A27 A28 1 -0.04596 -0.14461 0.00683 0.21079 0.00656 A29 A30 A31 A32 A33 1 -0.03061 0.02369 -0.05564 0.01097 0.16226 A34 D1 D2 D3 D4 1 -0.11029 0.01327 -0.02062 0.04777 0.01388 D5 D6 D7 D8 D9 1 0.00125 -0.22043 0.01161 -0.08451 -0.02826 D10 D11 D12 D13 D14 1 -0.24994 -0.01789 -0.11402 -0.00724 0.17356 D15 D16 D17 D18 D19 1 -0.01831 0.00577 -0.03533 0.14547 -0.04640 D20 D21 D22 D23 D24 1 -0.02232 0.02516 0.01879 0.06366 0.05730 D25 D26 D27 D28 D29 1 0.06764 0.06842 0.02966 0.03044 -0.05016 D30 D31 D32 D33 D34 1 -0.06787 -0.02148 -0.17004 -0.00641 -0.02412 D35 D36 D37 D38 D39 1 0.02227 -0.12629 -0.08748 -0.10518 -0.05879 D40 D41 D42 D43 D44 1 -0.20736 0.07143 0.05372 0.10011 -0.04845 RFO step: Lambda0=2.097502509D-05 Lambda=-8.70915936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02816950 RMS(Int)= 0.00056660 Iteration 2 RMS(Cart)= 0.00053539 RMS(Int)= 0.00016798 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08162 0.00025 0.00000 0.00059 0.00059 2.08221 R2 2.64214 0.00156 0.00000 -0.00431 -0.00436 2.63777 R3 2.61014 0.00110 0.00000 0.00198 0.00204 2.61218 R4 2.08186 0.00026 0.00000 0.00025 0.00025 2.08211 R5 2.60797 0.00094 0.00000 0.00468 0.00457 2.61253 R6 2.07518 0.00014 0.00000 0.00125 0.00125 2.07643 R7 2.08047 0.00001 0.00000 -0.00178 -0.00154 2.07894 R8 3.99560 0.00241 0.00000 0.00741 0.00764 4.00324 R9 4.53529 0.00175 0.00000 -0.01491 -0.01505 4.52024 R10 4.52935 -0.00007 0.00000 -0.06080 -0.06094 4.46841 R11 4.46869 -0.00129 0.00000 -0.10824 -0.10819 4.36050 R12 2.07483 0.00020 0.00000 0.00158 0.00158 2.07641 R13 2.07890 0.00034 0.00000 0.00168 0.00182 2.08071 R14 4.02166 0.00185 0.00000 -0.01843 -0.01851 4.00315 R15 4.55058 0.00099 0.00000 -0.02812 -0.02816 4.52242 R16 4.53085 0.00013 0.00000 -0.04217 -0.04234 4.48851 R17 4.50647 -0.00112 0.00000 -0.09511 -0.09502 4.41144 R18 2.08004 -0.00012 0.00000 -0.00168 -0.00168 2.07835 R19 2.07863 -0.00098 0.00000 0.00138 0.00146 2.08010 R20 2.60878 0.00133 0.00000 0.00519 0.00525 2.61402 R21 2.07812 0.00026 0.00000 0.00012 0.00012 2.07824 R22 2.07627 -0.00002 0.00000 0.00299 0.00308 2.07934 A1 2.06141 0.00053 0.00000 0.00505 0.00515 2.06656 A2 2.09247 -0.00019 0.00000 -0.00473 -0.00467 2.08781 A3 2.11336 -0.00033 0.00000 0.00208 0.00182 2.11518 A4 2.05950 0.00075 0.00000 0.00675 0.00690 2.06640 A5 2.11570 -0.00064 0.00000 -0.00060 -0.00104 2.11466 A6 2.09187 -0.00010 0.00000 -0.00370 -0.00351 2.08835 A7 2.10241 -0.00052 0.00000 -0.00724 -0.00729 2.09512 A8 2.09524 0.00165 0.00000 0.01920 0.01920 2.11444 A9 1.71614 0.00114 0.00000 0.02054 0.02049 1.73663 A10 2.18908 0.00071 0.00000 0.02172 0.02161 2.21069 A11 2.00674 -0.00088 0.00000 -0.00362 -0.00380 2.00294 A12 1.78040 -0.00052 0.00000 -0.00487 -0.00484 1.77556 A13 1.54757 -0.00020 0.00000 0.00145 0.00150 1.54908 A14 2.10472 -0.00058 0.00000 -0.00961 -0.00961 2.09511 A15 2.10722 0.00084 0.00000 0.00790 0.00791 2.11512 A16 1.69986 0.00115 0.00000 0.03061 0.03061 1.73048 A17 2.17313 0.00104 0.00000 0.03362 0.03318 2.20631 A18 2.00449 -0.00025 0.00000 -0.00238 -0.00243 2.00206 A19 1.77900 -0.00028 0.00000 -0.00649 -0.00655 1.77245 A20 1.52405 -0.00014 0.00000 0.00820 0.00839 1.53244 A21 1.54691 0.00083 0.00000 0.03534 0.03547 1.58239 A22 1.92919 -0.00076 0.00000 -0.00748 -0.00767 1.92152 A23 2.01467 0.00067 0.00000 0.03826 0.03782 2.05249 A24 1.73420 -0.00008 0.00000 -0.00352 -0.00364 1.73056 A25 2.01653 -0.00042 0.00000 -0.00584 -0.00583 2.01070 A26 2.08834 0.00009 0.00000 0.00659 0.00643 2.09477 A27 2.10177 0.00028 0.00000 -0.00705 -0.00705 2.09472 A28 1.90762 0.00014 0.00000 0.00813 0.00778 1.91540 A29 1.56011 0.00045 0.00000 0.02966 0.02988 1.58999 A30 1.69142 0.00039 0.00000 0.01990 0.01971 1.71113 A31 2.03173 0.00046 0.00000 0.03093 0.03036 2.06210 A32 2.09281 -0.00010 0.00000 0.00181 0.00129 2.09409 A33 2.10524 0.00020 0.00000 -0.00949 -0.00923 2.09602 A34 2.01375 -0.00021 0.00000 -0.00455 -0.00484 2.00891 D1 -0.00872 0.00004 0.00000 0.00734 0.00726 -0.00146 D2 -2.95804 0.00000 0.00000 -0.00673 -0.00682 -2.96487 D3 2.94173 0.00011 0.00000 0.02109 0.02100 2.96273 D4 -0.00759 0.00007 0.00000 0.00702 0.00691 -0.00068 D5 -0.01290 0.00030 0.00000 0.02370 0.02370 0.01080 D6 -2.71773 -0.00015 0.00000 0.00266 0.00258 -2.71515 D7 1.89424 0.00025 0.00000 0.02902 0.02891 1.92315 D8 1.95339 0.00013 0.00000 0.03887 0.03887 1.99226 D9 -2.95999 0.00016 0.00000 0.00863 0.00873 -2.95126 D10 0.61836 -0.00030 0.00000 -0.01241 -0.01239 0.60598 D11 -1.05285 0.00011 0.00000 0.01396 0.01394 -1.03891 D12 -0.99370 -0.00002 0.00000 0.02380 0.02390 -0.96981 D13 2.96961 -0.00015 0.00000 -0.01662 -0.01672 2.95289 D14 -0.57609 -0.00017 0.00000 -0.02901 -0.02907 -0.60516 D15 1.07428 -0.00039 0.00000 -0.02598 -0.02583 1.04844 D16 1.05123 -0.00030 0.00000 -0.04933 -0.04977 1.00146 D17 0.02380 -0.00028 0.00000 -0.03209 -0.03211 -0.00831 D18 2.76129 -0.00030 0.00000 -0.04448 -0.04447 2.71682 D19 -1.87153 -0.00051 0.00000 -0.04145 -0.04122 -1.91276 D20 -1.89458 -0.00043 0.00000 -0.06480 -0.06516 -1.95974 D21 -1.23062 -0.00023 0.00000 -0.02086 -0.02083 -1.25146 D22 0.88646 0.00007 0.00000 -0.00022 -0.00021 0.88625 D23 0.92845 -0.00055 0.00000 -0.02290 -0.02293 0.90552 D24 3.04554 -0.00025 0.00000 -0.00226 -0.00231 3.04323 D25 -0.95348 -0.00007 0.00000 0.02954 0.02944 -0.92403 D26 1.16956 0.00004 0.00000 0.04515 0.04519 1.21476 D27 -3.10895 0.00024 0.00000 0.03129 0.03118 -3.07777 D28 -0.98591 0.00034 0.00000 0.04690 0.04693 -0.93898 D29 0.03851 -0.00010 0.00000 -0.01685 -0.01683 0.02168 D30 0.47588 0.00013 0.00000 -0.00326 -0.00335 0.47253 D31 -1.72178 -0.00071 0.00000 -0.05992 -0.06006 -1.78183 D32 1.83493 -0.00035 0.00000 -0.02499 -0.02512 1.80981 D33 -0.41342 -0.00038 0.00000 -0.02566 -0.02540 -0.43882 D34 0.02395 -0.00015 0.00000 -0.01207 -0.01191 0.01204 D35 -2.17371 -0.00099 0.00000 -0.06872 -0.06862 -2.24233 D36 1.38300 -0.00063 0.00000 -0.03380 -0.03368 1.34932 D37 1.79426 0.00049 0.00000 0.02567 0.02583 1.82009 D38 2.23163 0.00072 0.00000 0.03926 0.03932 2.27095 D39 0.03397 -0.00012 0.00000 -0.01740 -0.01739 0.01658 D40 -2.69250 0.00024 0.00000 0.01753 0.01754 -2.67496 D41 -1.77576 0.00024 0.00000 0.00755 0.00762 -1.76814 D42 -1.33839 0.00047 0.00000 0.02114 0.02111 -1.31729 D43 2.74713 -0.00037 0.00000 -0.03552 -0.03560 2.71153 D44 0.02066 -0.00001 0.00000 -0.00059 -0.00066 0.01999 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.103641 0.001800 NO RMS Displacement 0.028075 0.001200 NO Predicted change in Energy=-4.587589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142455 -0.189132 0.175854 2 1 0 0.055783 0.032438 1.251718 3 6 0 1.412698 -0.184535 -0.402812 4 1 0 2.279722 0.041871 0.238272 5 6 0 -0.998290 -0.256584 -0.601911 6 1 0 -1.983847 -0.079755 -0.149401 7 1 0 -1.017447 -0.839675 -1.534603 8 6 0 1.574213 -0.248104 -1.774365 9 1 0 2.561405 -0.065673 -2.221028 10 1 0 0.885724 -0.833868 -2.403020 11 1 0 -0.959271 2.124441 -0.885681 12 6 0 -0.735527 1.497110 -1.760892 13 1 0 -1.605712 1.225991 -2.378063 14 6 0 0.530315 1.513084 -2.318436 15 1 0 1.317468 2.141455 -1.876837 16 1 0 0.667089 1.273325 -3.383593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101857 0.000000 3 C 1.395849 2.150760 0.000000 4 H 2.150621 2.443986 1.101807 0.000000 5 C 1.382305 2.151870 2.420268 3.397109 0.000000 6 H 2.153814 2.477058 3.407597 4.282886 1.098798 7 H 2.166620 3.110625 2.759667 3.845976 1.100125 8 C 2.420075 3.397280 1.382492 2.152333 2.827099 9 H 3.407581 4.283425 2.153964 2.477714 3.915280 10 H 2.760204 3.846609 2.167987 3.112326 2.669599 11 H 2.773676 3.158368 3.345261 4.011414 2.398193 12 C 2.713900 3.441985 3.047488 3.899501 2.118425 13 H 3.403109 4.166587 3.873241 4.831557 2.392008 14 C 3.044579 3.894033 2.707420 3.429526 2.900830 15 H 3.320517 3.978399 2.755367 3.131752 3.569140 16 H 3.883772 4.837314 3.400932 4.151502 3.584949 6 7 8 9 10 6 H 0.000000 7 H 1.852078 0.000000 8 C 3.915181 2.669109 0.000000 9 H 4.995113 3.725378 1.098789 0.000000 10 H 3.725845 2.091947 1.101065 1.852337 0.000000 11 H 2.539754 3.034876 3.582913 4.356019 3.802357 12 C 2.577152 2.364583 2.894970 3.677469 2.911056 13 H 2.610535 2.307478 3.556589 4.365537 3.232784 14 C 3.682779 2.923258 2.118377 2.574352 2.375217 15 H 4.337798 3.802116 2.405496 2.556806 3.052183 16 H 4.395257 3.274324 2.393164 2.594784 2.334435 11 12 13 14 15 11 H 0.000000 12 C 1.099818 0.000000 13 H 1.858037 1.100739 0.000000 14 C 2.155321 1.383281 2.156058 0.000000 15 H 2.483187 2.154858 3.103914 1.099758 0.000000 16 H 3.099840 2.156518 2.485750 1.100341 1.856598 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 1.260404 0.688088 -0.289176 2 1 0 1.852027 1.205222 -1.061603 3 6 0 1.249395 -0.707711 -0.284886 4 1 0 1.831650 -1.238670 -1.054979 5 6 0 0.394560 1.413276 0.507808 6 1 0 0.291176 2.497569 0.362967 7 1 0 0.099952 1.051343 1.504044 8 6 0 0.372414 -1.413720 0.517447 9 1 0 0.252571 -2.497363 0.380733 10 1 0 0.083144 -1.040520 1.512128 11 1 0 -1.303690 1.260492 -1.178588 12 6 0 -1.453095 0.700149 -0.244086 13 1 0 -1.991103 1.243762 0.547531 14 6 0 -1.457796 -0.683036 -0.259698 15 1 0 -1.296496 -1.222551 -1.204355 16 1 0 -2.014529 -1.241558 0.507668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786449 3.8590502 2.4556291 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 125.0158738923 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= 0.728D+00 DiagD=T ESCF= 100.731925 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.445D-01 DiagD=T ESCF= 19.758331 Diff=-0.810D+02 RMSDP= 0.453D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.948059 Diff=-0.138D+02 RMSDP= 0.417D-01. It= 4 PL= 0.581D-02 DiagD=F ESCF= -0.833297 Diff=-0.678D+01 RMSDP= 0.701D-02. It= 5 PL= 0.471D-02 DiagD=F ESCF= 3.108799 Diff= 0.394D+01 RMSDP= 0.323D-02. It= 6 PL= 0.169D-02 DiagD=F ESCF= 3.049264 Diff=-0.595D-01 RMSDP= 0.166D-02. It= 7 PL= 0.478D-03 DiagD=F ESCF= 3.037093 Diff=-0.122D-01 RMSDP= 0.518D-03. It= 8 PL= 0.157D-03 DiagD=F ESCF= 3.039247 Diff= 0.215D-02 RMSDP= 0.352D-03. It= 9 PL= 0.103D-03 DiagD=F ESCF= 3.038669 Diff=-0.578D-03 RMSDP= 0.628D-03. It= 10 PL= 0.655D-04 DiagD=F ESCF= 3.037416 Diff=-0.125D-02 RMSDP= 0.123D-03. It= 11 PL= 0.297D-04 DiagD=F ESCF= 3.038015 Diff= 0.599D-03 RMSDP= 0.688D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 3.037993 Diff=-0.228D-04 RMSDP= 0.115D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.037949 Diff=-0.437D-04 RMSDP= 0.252D-04. 4-point extrapolation. It= 14 PL= 0.595D-05 DiagD=F ESCF= 3.037968 Diff= 0.187D-04 RMSDP= 0.151D-04. It= 15 PL= 0.581D-05 DiagD=F ESCF= 3.037968 Diff= 0.886D-06 RMSDP= 0.567D-04. It= 16 PL= 0.250D-05 DiagD=F ESCF= 3.037957 Diff=-0.113D-04 RMSDP= 0.293D-05. It= 17 PL= 0.506D-05 DiagD=F ESCF= 3.037965 Diff= 0.824D-05 RMSDP= 0.479D-05. It= 18 PL= 0.175D-05 DiagD=F ESCF= 3.037965 Diff=-0.101D-06 RMSDP= 0.580D-05. It= 19 PL= 0.796D-06 DiagD=F ESCF= 3.037965 Diff=-0.117D-06 RMSDP= 0.195D-05. It= 20 PL= 0.485D-06 DiagD=F ESCF= 3.037965 Diff= 0.252D-07 RMSDP= 0.126D-05. 3-point extrapolation. It= 21 PL= 0.350D-06 DiagD=F ESCF= 3.037965 Diff=-0.749D-08 RMSDP= 0.278D-05. It= 22 PL= 0.136D-05 DiagD=F ESCF= 3.037965 Diff=-0.573D-08 RMSDP= 0.136D-05. It= 23 PL= 0.498D-06 DiagD=F ESCF= 3.037965 Diff= 0.110D-07 RMSDP= 0.119D-05. It= 24 PL= 0.318D-06 DiagD=F ESCF= 3.037965 Diff=-0.650D-08 RMSDP= 0.270D-05. It= 25 PL= 0.228D-06 DiagD=F ESCF= 3.037965 Diff=-0.215D-07 RMSDP= 0.307D-06. It= 26 PL= 0.111D-06 DiagD=F ESCF= 3.037965 Diff= 0.137D-07 RMSDP= 0.127D-06. It= 27 PL= 0.387D-07 DiagD=F ESCF= 3.037965 Diff=-0.887D-10 RMSDP= 0.140D-06. It= 28 PL= 0.240D-07 DiagD=F ESCF= 3.037965 Diff=-0.596D-10 RMSDP= 0.505D-07. Energy= 0.111645349385 NIter= 29. Dipole moment= -0.215754 -0.000225 0.049166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001080533 0.000165661 0.000716986 2 1 -0.000054007 -0.000021509 0.000048847 3 6 0.001099013 -0.000007775 -0.000519077 4 1 0.000117199 -0.000091486 -0.000036259 5 6 0.000073900 0.000434169 -0.000215539 6 1 0.000019350 0.000057099 0.000039552 7 1 -0.000138492 -0.000443814 -0.000320106 8 6 -0.000321396 0.000573685 -0.000371490 9 1 0.000066713 0.000016650 0.000068840 10 1 0.000080453 0.000293147 0.000044305 11 1 0.000127385 -0.000091300 -0.000029769 12 6 -0.000633371 -0.000268555 0.000345320 13 1 0.000340014 0.000292858 0.000010421 14 6 0.000549693 -0.000587825 -0.000008759 15 1 -0.000113250 0.000101767 0.000024529 16 1 -0.000132670 -0.000422772 0.000202201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099013 RMS 0.000358885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001255771 RMS 0.000167436 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.09825 0.00212 0.00675 0.00912 0.01479 Eigenvalues --- 0.01629 0.01894 0.02401 0.02664 0.02956 Eigenvalues --- 0.03229 0.03747 0.03971 0.04379 0.04983 Eigenvalues --- 0.05575 0.06148 0.06436 0.07441 0.08370 Eigenvalues --- 0.09698 0.10244 0.11325 0.12010 0.12043 Eigenvalues --- 0.13960 0.17304 0.22913 0.23972 0.25712 Eigenvalues --- 0.26490 0.29618 0.36951 0.37602 0.39017 Eigenvalues --- 0.40258 0.41711 0.42047 0.46173 0.74398 Eigenvalues --- 0.78927 0.887921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00039 0.15578 -0.13419 -0.00002 -0.13143 R6 R7 R8 R9 R10 1 -0.00380 -0.04763 0.43763 0.05361 0.05223 R11 R12 R13 R14 R15 1 -0.05485 -0.00219 -0.06085 0.44257 0.05532 R16 R17 R18 R19 R20 1 0.07283 -0.14396 -0.01219 -0.03594 -0.15100 R21 R22 A1 A2 A3 1 -0.01006 -0.03571 -0.04259 0.01321 0.03222 A4 A5 A6 A7 A8 1 -0.04570 0.03086 0.01625 0.03727 -0.07647 A9 A10 A11 A12 A13 1 -0.03373 -0.03751 0.11550 0.00397 -0.06410 A14 A15 A16 A17 A18 1 0.04115 -0.02724 -0.01221 -0.02368 0.04773 A19 A20 A21 A22 A23 1 0.00755 -0.02882 -0.01998 0.00486 -0.02584 A24 A25 A26 A27 A28 1 -0.03338 -0.15081 0.00509 0.21070 -0.00172 A29 A30 A31 A32 A33 1 -0.01181 0.00656 -0.03495 0.00368 0.17551 A34 D1 D2 D3 D4 1 -0.10976 0.01934 0.00890 0.03881 0.02837 D5 D6 D7 D8 D9 1 -0.00343 -0.24442 -0.00702 -0.10026 -0.01759 D10 D11 D12 D13 D14 1 -0.25859 -0.02118 -0.11442 -0.00572 0.17817 D15 D16 D17 D18 D19 1 -0.02199 0.01833 -0.01011 0.17379 -0.02637 D20 D21 D22 D23 D24 1 0.01395 0.00286 0.00081 0.03216 0.03011 D25 D26 D27 D28 D29 1 0.04880 0.04722 0.00650 0.00492 -0.02659 D30 D31 D32 D33 D34 1 -0.05070 -0.01240 -0.16015 0.01468 -0.00943 D35 D36 D37 D38 D39 1 0.02888 -0.11888 -0.04592 -0.07003 -0.03173 D40 D41 D42 D43 D44 1 -0.17948 0.08172 0.05760 0.09591 -0.05184 RFO step: Lambda0=1.895615317D-06 Lambda=-2.73974575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00909562 RMS(Int)= 0.00007425 Iteration 2 RMS(Cart)= 0.00005950 RMS(Int)= 0.00002380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 0.00005 0.00000 -0.00015 -0.00015 2.08206 R2 2.63777 0.00126 0.00000 0.00394 0.00396 2.64173 R3 2.61218 0.00014 0.00000 0.00085 0.00086 2.61304 R4 2.08211 0.00005 0.00000 -0.00014 -0.00014 2.08197 R5 2.61253 -0.00003 0.00000 -0.00026 -0.00025 2.61228 R6 2.07643 0.00001 0.00000 0.00021 0.00021 2.07664 R7 2.07894 0.00039 0.00000 0.00313 0.00313 2.08207 R8 4.00324 -0.00029 0.00000 0.00230 0.00229 4.00553 R9 4.52024 -0.00009 0.00000 -0.00132 -0.00131 4.51893 R10 4.46841 0.00008 0.00000 0.00260 0.00258 4.47099 R11 4.36050 0.00008 0.00000 0.00556 0.00557 4.36607 R12 2.07641 0.00003 0.00000 0.00007 0.00007 2.07648 R13 2.08071 -0.00006 0.00000 -0.00100 -0.00099 2.07972 R14 4.00315 -0.00033 0.00000 -0.00148 -0.00151 4.00165 R15 4.52242 -0.00023 0.00000 0.00853 0.00853 4.53096 R16 4.48851 -0.00019 0.00000 0.00369 0.00365 4.49216 R17 4.41144 -0.00018 0.00000 0.00214 0.00219 4.41364 R18 2.07835 -0.00010 0.00000 -0.00032 -0.00032 2.07804 R19 2.08010 -0.00029 0.00000 -0.00306 -0.00306 2.07703 R20 2.61402 0.00022 0.00000 0.00037 0.00035 2.61437 R21 2.07824 -0.00001 0.00000 0.00016 0.00016 2.07840 R22 2.07934 0.00003 0.00000 0.00003 0.00004 2.07939 A1 2.06656 0.00012 0.00000 0.00030 0.00031 2.06686 A2 2.08781 0.00003 0.00000 -0.00013 -0.00012 2.08769 A3 2.11518 -0.00015 0.00000 0.00020 0.00018 2.11536 A4 2.06640 0.00013 0.00000 0.00158 0.00159 2.06799 A5 2.11466 -0.00009 0.00000 -0.00178 -0.00180 2.11286 A6 2.08835 -0.00005 0.00000 0.00075 0.00076 2.08911 A7 2.09512 -0.00008 0.00000 -0.00214 -0.00213 2.09299 A8 2.11444 0.00012 0.00000 0.00432 0.00434 2.11878 A9 1.73663 -0.00003 0.00000 -0.00099 -0.00100 1.73563 A10 2.21069 -0.00010 0.00000 -0.00075 -0.00080 2.20989 A11 2.00294 -0.00005 0.00000 -0.00111 -0.00113 2.00182 A12 1.77556 -0.00002 0.00000 -0.00087 -0.00086 1.77470 A13 1.54908 0.00008 0.00000 -0.00431 -0.00429 1.54478 A14 2.09511 -0.00009 0.00000 -0.00077 -0.00076 2.09435 A15 2.11512 0.00000 0.00000 -0.00329 -0.00327 2.11186 A16 1.73048 -0.00006 0.00000 0.00471 0.00471 1.73519 A17 2.20631 -0.00003 0.00000 0.00292 0.00283 2.20914 A18 2.00206 0.00007 0.00000 0.00207 0.00203 2.00409 A19 1.77245 0.00006 0.00000 -0.00288 -0.00287 1.76959 A20 1.53244 0.00010 0.00000 0.00483 0.00486 1.53730 A21 1.58239 -0.00004 0.00000 0.00269 0.00273 1.58512 A22 1.92152 0.00003 0.00000 -0.00226 -0.00234 1.91918 A23 2.05249 0.00004 0.00000 0.00462 0.00462 2.05711 A24 1.73056 0.00000 0.00000 -0.00734 -0.00740 1.72316 A25 2.01070 0.00014 0.00000 0.00432 0.00430 2.01500 A26 2.09477 0.00002 0.00000 -0.00082 -0.00082 2.09395 A27 2.09472 -0.00021 0.00000 -0.00281 -0.00279 2.09193 A28 1.91540 0.00018 0.00000 0.00259 0.00252 1.91792 A29 1.58999 -0.00006 0.00000 -0.00259 -0.00255 1.58744 A30 1.71113 0.00011 0.00000 0.00847 0.00843 1.71956 A31 2.06210 -0.00004 0.00000 -0.00447 -0.00446 2.05763 A32 2.09409 -0.00001 0.00000 -0.00130 -0.00130 2.09279 A33 2.09602 -0.00022 0.00000 -0.00346 -0.00344 2.09257 A34 2.00891 0.00018 0.00000 0.00267 0.00266 2.01157 D1 -0.00146 0.00000 0.00000 -0.00361 -0.00360 -0.00506 D2 -2.96487 0.00005 0.00000 -0.00721 -0.00719 -2.97205 D3 2.96273 -0.00004 0.00000 -0.00121 -0.00122 2.96151 D4 -0.00068 0.00002 0.00000 -0.00481 -0.00480 -0.00548 D5 0.01080 0.00005 0.00000 0.00574 0.00574 0.01654 D6 -2.71515 0.00009 0.00000 0.00298 0.00298 -2.71216 D7 1.92315 -0.00003 0.00000 0.00320 0.00321 1.92636 D8 1.99226 -0.00001 0.00000 -0.00400 -0.00399 1.98827 D9 -2.95126 0.00008 0.00000 0.00327 0.00329 -2.94798 D10 0.60598 0.00012 0.00000 0.00051 0.00052 0.60650 D11 -1.03891 0.00000 0.00000 0.00073 0.00076 -1.03815 D12 -0.96981 0.00002 0.00000 -0.00647 -0.00645 -0.97625 D13 2.95289 -0.00007 0.00000 -0.00181 -0.00184 2.95105 D14 -0.60516 -0.00011 0.00000 -0.00691 -0.00691 -0.61207 D15 1.04844 -0.00007 0.00000 -0.00119 -0.00122 1.04723 D16 1.00146 -0.00011 0.00000 -0.01117 -0.01119 0.99028 D17 -0.00831 -0.00003 0.00000 -0.00554 -0.00554 -0.01385 D18 2.71682 -0.00008 0.00000 -0.01063 -0.01062 2.70620 D19 -1.91276 -0.00003 0.00000 -0.00491 -0.00493 -1.91768 D20 -1.95974 -0.00007 0.00000 -0.01489 -0.01489 -1.97463 D21 -1.25146 0.00009 0.00000 0.01675 0.01674 -1.23472 D22 0.88625 0.00010 0.00000 0.01648 0.01646 0.90271 D23 0.90552 -0.00002 0.00000 0.01380 0.01379 0.91931 D24 3.04323 -0.00001 0.00000 0.01353 0.01352 3.05675 D25 -0.92403 -0.00013 0.00000 0.01662 0.01664 -0.90739 D26 1.21476 -0.00012 0.00000 0.01473 0.01474 1.22949 D27 -3.07777 -0.00003 0.00000 0.01674 0.01675 -3.06102 D28 -0.93898 -0.00002 0.00000 0.01484 0.01484 -0.92414 D29 0.02168 0.00001 0.00000 -0.02055 -0.02055 0.00113 D30 0.47253 0.00000 0.00000 -0.01788 -0.01790 0.45464 D31 -1.78183 -0.00003 0.00000 -0.01839 -0.01838 -1.80022 D32 1.80981 0.00005 0.00000 -0.01380 -0.01383 1.79598 D33 -0.43882 -0.00008 0.00000 -0.01828 -0.01826 -0.45708 D34 0.01204 -0.00009 0.00000 -0.01561 -0.01561 -0.00357 D35 -2.24233 -0.00012 0.00000 -0.01612 -0.01609 -2.25842 D36 1.34932 -0.00004 0.00000 -0.01153 -0.01154 1.33778 D37 1.82009 -0.00001 0.00000 -0.01911 -0.01911 1.80098 D38 2.27095 -0.00002 0.00000 -0.01644 -0.01646 2.25449 D39 0.01658 -0.00006 0.00000 -0.01695 -0.01694 -0.00036 D40 -2.67496 0.00002 0.00000 -0.01236 -0.01239 -2.68735 D41 -1.76814 -0.00011 0.00000 -0.01629 -0.01627 -1.78441 D42 -1.31729 -0.00012 0.00000 -0.01362 -0.01362 -1.33091 D43 2.71153 -0.00015 0.00000 -0.01413 -0.01411 2.69742 D44 0.01999 -0.00007 0.00000 -0.00954 -0.00956 0.01044 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.036736 0.001800 NO RMS Displacement 0.009100 0.001200 NO Predicted change in Energy=-1.287361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139615 -0.192238 0.175944 2 1 0 0.048737 0.021689 1.252926 3 6 0 1.413679 -0.181931 -0.399296 4 1 0 2.278918 0.044368 0.244105 5 6 0 -0.998880 -0.258631 -0.606006 6 1 0 -1.985104 -0.082813 -0.154284 7 1 0 -1.018469 -0.837326 -1.543370 8 6 0 1.577596 -0.244336 -1.770483 9 1 0 2.564686 -0.055760 -2.214907 10 1 0 0.894908 -0.838673 -2.396494 11 1 0 -0.943228 2.127259 -0.876695 12 6 0 -0.733768 1.501739 -1.756514 13 1 0 -1.608338 1.238720 -2.368078 14 6 0 0.527396 1.508810 -2.325190 15 1 0 1.318830 2.140730 -1.896276 16 1 0 0.650201 1.260784 -3.390179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101778 0.000000 3 C 1.397943 2.152758 0.000000 4 H 2.153426 2.447845 1.101732 0.000000 5 C 1.382760 2.152141 2.422613 3.399774 0.000000 6 H 2.153011 2.475413 3.409044 4.284481 1.098910 7 H 2.171022 3.113857 2.766549 3.852948 1.101782 8 C 2.420554 3.398409 1.382360 2.152618 2.827445 9 H 3.408190 4.285074 2.153411 2.477585 3.915191 10 H 2.757858 3.843761 2.165464 3.109342 2.669968 11 H 2.767790 3.154791 3.333958 3.997106 2.401841 12 C 2.714176 3.443776 3.047673 3.899062 2.119636 13 H 3.402209 4.163981 3.876460 4.833295 2.391317 14 C 3.049526 3.904300 2.711673 3.437106 2.899821 15 H 3.335773 4.002618 2.764905 3.146067 3.576802 16 H 3.884482 4.843092 3.407302 4.164181 3.574871 6 7 8 9 10 6 H 0.000000 7 H 1.852899 0.000000 8 C 3.915485 2.672596 0.000000 9 H 4.994746 3.728378 1.098826 0.000000 10 H 3.727372 2.094954 1.100540 1.853128 0.000000 11 H 2.547902 3.039553 3.574616 4.343022 3.805954 12 C 2.577556 2.365949 2.896788 3.676373 2.922275 13 H 2.605626 2.310424 3.564653 4.371872 3.253092 14 C 3.682222 2.916384 2.117579 2.571107 2.377147 15 H 4.346799 3.802148 2.402358 2.545241 3.050700 16 H 4.384188 3.255338 2.397679 2.603806 2.335596 11 12 13 14 15 11 H 0.000000 12 C 1.099650 0.000000 13 H 1.859058 1.099119 0.000000 14 C 2.154844 1.383465 2.153172 0.000000 15 H 2.481257 2.154298 3.099118 1.099844 0.000000 16 H 3.099580 2.154597 2.479148 1.100363 1.858256 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 -1.264420 -0.685417 -0.285961 2 1 0 -1.862828 -1.203632 -1.052300 3 6 0 -1.247993 0.712429 -0.287414 4 1 0 -1.829794 1.243984 -1.057330 5 6 0 -0.397988 -1.411153 0.510675 6 1 0 -0.298772 -2.495957 0.365902 7 1 0 -0.095157 -1.050055 1.506579 8 6 0 -0.368072 1.416132 0.513498 9 1 0 -0.241767 2.498460 0.371966 10 1 0 -0.088772 1.044884 1.511173 11 1 0 1.288473 -1.253031 -1.192172 12 6 0 1.449471 -0.705584 -0.252165 13 1 0 1.988372 -1.258499 0.530097 14 6 0 1.463223 0.677813 -0.251608 15 1 0 1.313348 1.228101 -1.192022 16 1 0 2.021574 1.220423 0.525963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781297 3.8543105 2.4527925 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 124.9747012837 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= 100.648868 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.445D-01 DiagD=T ESCF= 19.909742 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 5.993012 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.616D-02 DiagD=F ESCF= -0.984770 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.115490 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050474 Diff=-0.650D-01 RMSDP= 0.175D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.036938 Diff=-0.135D-01 RMSDP= 0.545D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 3.039363 Diff= 0.242D-02 RMSDP= 0.368D-03. It= 9 PL= 0.111D-03 DiagD=F ESCF= 3.038732 Diff=-0.630D-03 RMSDP= 0.657D-03. It= 10 PL= 0.670D-04 DiagD=F ESCF= 3.037365 Diff=-0.137D-02 RMSDP= 0.129D-03. It= 11 PL= 0.303D-04 DiagD=F ESCF= 3.038020 Diff= 0.655D-03 RMSDP= 0.715D-04. It= 12 PL= 0.186D-04 DiagD=F ESCF= 3.037996 Diff=-0.246D-04 RMSDP= 0.119D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037949 Diff=-0.466D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.607D-05 DiagD=F ESCF= 3.037969 Diff= 0.197D-04 RMSDP= 0.158D-04. It= 15 PL= 0.624D-05 DiagD=F ESCF= 3.037970 Diff= 0.856D-06 RMSDP= 0.594D-04. It= 16 PL= 0.291D-05 DiagD=F ESCF= 3.037957 Diff=-0.123D-04 RMSDP= 0.308D-05. It= 17 PL= 0.528D-05 DiagD=F ESCF= 3.037966 Diff= 0.910D-05 RMSDP= 0.514D-05. It= 18 PL= 0.185D-05 DiagD=F ESCF= 3.037966 Diff=-0.115D-06 RMSDP= 0.620D-05. It= 19 PL= 0.877D-06 DiagD=F ESCF= 3.037966 Diff=-0.134D-06 RMSDP= 0.209D-05. It= 20 PL= 0.523D-06 DiagD=F ESCF= 3.037966 Diff= 0.286D-07 RMSDP= 0.135D-05. 3-point extrapolation. It= 21 PL= 0.368D-06 DiagD=F ESCF= 3.037966 Diff=-0.857D-08 RMSDP= 0.294D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037966 Diff=-0.678D-08 RMSDP= 0.146D-05. It= 23 PL= 0.518D-06 DiagD=F ESCF= 3.037966 Diff= 0.130D-07 RMSDP= 0.128D-05. It= 24 PL= 0.344D-06 DiagD=F ESCF= 3.037966 Diff=-0.752D-08 RMSDP= 0.286D-05. It= 25 PL= 0.240D-06 DiagD=F ESCF= 3.037966 Diff=-0.242D-07 RMSDP= 0.342D-06. It= 26 PL= 0.120D-06 DiagD=F ESCF= 3.037966 Diff= 0.151D-07 RMSDP= 0.143D-06. It= 27 PL= 0.448D-07 DiagD=F ESCF= 3.037966 Diff=-0.100D-09 RMSDP= 0.157D-06. It= 28 PL= 0.348D-07 DiagD=F ESCF= 3.037966 Diff=-0.104D-09 RMSDP= 0.592D-07. Energy= 0.111645382047 NIter= 29. Dipole moment= 0.214733 -0.002042 0.049375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554551 -0.000103858 -0.000747612 2 1 0.000011382 0.000131176 -0.000047542 3 6 -0.001228595 -0.000121542 0.000534109 4 1 -0.000105423 0.000060223 0.000016359 5 6 0.000487747 0.000318315 -0.000590158 6 1 0.000013512 -0.000063151 -0.000013541 7 1 0.000224135 0.000177360 0.000779171 8 6 -0.000083795 0.000635043 -0.000253054 9 1 0.000033282 -0.000080830 -0.000038231 10 1 -0.000180949 0.000374456 -0.000433023 11 1 -0.000112611 -0.000030272 -0.000083405 12 6 0.000459341 -0.000472709 0.000757588 13 1 -0.000735957 0.000030478 -0.000258238 14 6 0.000460900 -0.000355069 0.000200645 15 1 0.000008099 -0.000095239 -0.000078738 16 1 0.000194383 -0.000404381 0.000255669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228595 RMS 0.000388503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001134908 RMS 0.000201973 Search for a saddle point. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.08064 0.00132 0.00674 0.00935 0.01475 Eigenvalues --- 0.01735 0.02025 0.02047 0.02586 0.02915 Eigenvalues --- 0.03241 0.03776 0.03931 0.04291 0.04481 Eigenvalues --- 0.05583 0.06137 0.06270 0.07452 0.08385 Eigenvalues --- 0.09681 0.10187 0.11339 0.11991 0.12047 Eigenvalues --- 0.12855 0.17291 0.22957 0.24044 0.25511 Eigenvalues --- 0.26489 0.29607 0.36936 0.37611 0.39098 Eigenvalues --- 0.40257 0.41712 0.42051 0.46667 0.74306 Eigenvalues --- 0.78931 0.887591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00106 0.15336 -0.14057 -0.00006 -0.13003 R6 R7 R8 R9 R10 1 -0.00403 -0.05249 0.46505 0.13450 0.05488 R11 R12 R13 R14 R15 1 0.00528 -0.00051 -0.05778 0.44526 0.09416 R16 R17 R18 R19 R20 1 0.09873 -0.07942 -0.01551 -0.02491 -0.14843 R21 R22 A1 A2 A3 1 -0.01206 -0.03038 -0.04342 0.01195 0.03074 A4 A5 A6 A7 A8 1 -0.04855 0.03225 0.01235 0.03877 -0.08563 A9 A10 A11 A12 A13 1 -0.01267 -0.02482 0.12642 -0.01814 -0.07734 A14 A15 A16 A17 A18 1 0.03881 -0.02955 0.01569 0.00267 0.04186 A19 A20 A21 A22 A23 1 -0.00510 -0.04410 -0.00033 -0.00108 -0.01193 A24 A25 A26 A27 A28 1 -0.03121 -0.17906 0.01030 0.21449 -0.00099 A29 A30 A31 A32 A33 1 0.01675 0.00897 -0.00936 -0.00117 0.17770 A34 D1 D2 D3 D4 1 -0.12790 0.04468 0.06947 0.04092 0.06571 D5 D6 D7 D8 D9 1 -0.01682 -0.27151 -0.03262 -0.12011 -0.00758 D10 D11 D12 D13 D14 1 -0.26228 -0.02339 -0.11088 -0.03829 0.11247 D15 D16 D17 D18 D19 1 -0.05715 -0.01260 -0.00724 0.14352 -0.02610 D20 D21 D22 D23 D24 1 0.01845 -0.03475 -0.02391 -0.00369 0.00715 D25 D26 D27 D28 D29 1 0.05044 0.05627 0.00500 0.01082 -0.00571 D30 D31 D32 D33 D34 1 -0.03103 -0.02556 -0.11391 0.03460 0.00928 D35 D36 D37 D38 D39 1 0.01476 -0.07360 -0.00164 -0.02695 -0.02148 D40 D41 D42 D43 D44 1 -0.10983 0.07050 0.04519 0.05066 -0.03770 RFO step: Lambda0=2.918107718D-06 Lambda=-2.51892764D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00326560 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08206 -0.00002 0.00000 0.00007 0.00007 2.08213 R2 2.64173 -0.00113 0.00000 -0.00236 -0.00236 2.63937 R3 2.61304 -0.00061 0.00000 -0.00107 -0.00107 2.61197 R4 2.08197 -0.00006 0.00000 0.00007 0.00007 2.08204 R5 2.61228 0.00015 0.00000 0.00018 0.00018 2.61246 R6 2.07664 -0.00003 0.00000 -0.00005 -0.00005 2.07659 R7 2.08207 -0.00057 0.00000 -0.00343 -0.00342 2.07864 R8 4.00553 -0.00046 0.00000 -0.00246 -0.00246 4.00307 R9 4.51893 -0.00013 0.00000 -0.00950 -0.00951 4.50943 R10 4.47099 -0.00020 0.00000 -0.01043 -0.01044 4.46056 R11 4.36607 0.00024 0.00000 -0.01460 -0.01459 4.35148 R12 2.07648 0.00003 0.00000 0.00003 0.00003 2.07651 R13 2.07972 0.00017 0.00000 0.00064 0.00065 2.08037 R14 4.00165 -0.00046 0.00000 -0.00057 -0.00057 4.00108 R15 4.53096 -0.00029 0.00000 -0.00772 -0.00772 4.52324 R16 4.49216 -0.00016 0.00000 -0.00688 -0.00688 4.48527 R17 4.41364 -0.00029 0.00000 -0.01968 -0.01968 4.39396 R18 2.07804 -0.00006 0.00000 -0.00026 -0.00026 2.07778 R19 2.07703 0.00072 0.00000 0.00462 0.00462 2.08166 R20 2.61437 0.00023 0.00000 -0.00036 -0.00036 2.61401 R21 2.07840 -0.00008 0.00000 -0.00011 -0.00011 2.07829 R22 2.07939 0.00008 0.00000 -0.00036 -0.00036 2.07903 A1 2.06686 -0.00008 0.00000 0.00026 0.00026 2.06713 A2 2.08769 -0.00007 0.00000 0.00007 0.00007 2.08776 A3 2.11536 0.00016 0.00000 -0.00053 -0.00053 2.11483 A4 2.06799 -0.00016 0.00000 -0.00118 -0.00118 2.06681 A5 2.11286 0.00018 0.00000 0.00181 0.00181 2.11467 A6 2.08911 -0.00002 0.00000 -0.00084 -0.00084 2.08828 A7 2.09299 0.00002 0.00000 0.00182 0.00182 2.09481 A8 2.11878 -0.00017 0.00000 -0.00097 -0.00097 2.11781 A9 1.73563 -0.00010 0.00000 -0.00099 -0.00099 1.73464 A10 2.20989 0.00010 0.00000 0.00144 0.00144 2.21133 A11 2.00182 0.00007 0.00000 -0.00015 -0.00016 2.00166 A12 1.77470 0.00003 0.00000 0.00260 0.00260 1.77730 A13 1.54478 -0.00011 0.00000 -0.00101 -0.00102 1.54376 A14 2.09435 0.00012 0.00000 -0.00019 -0.00019 2.09415 A15 2.11186 0.00009 0.00000 0.00253 0.00252 2.11438 A16 1.73519 -0.00016 0.00000 -0.00116 -0.00116 1.73403 A17 2.20914 -0.00011 0.00000 -0.00063 -0.00063 2.20851 A18 2.00409 -0.00019 0.00000 -0.00101 -0.00101 2.00308 A19 1.76959 0.00002 0.00000 0.00155 0.00154 1.77113 A20 1.53730 0.00002 0.00000 0.00298 0.00298 1.54028 A21 1.58512 -0.00002 0.00000 0.00009 0.00009 1.58521 A22 1.91918 0.00002 0.00000 -0.00019 -0.00020 1.91898 A23 2.05711 -0.00012 0.00000 0.00091 0.00090 2.05802 A24 1.72316 0.00001 0.00000 -0.00296 -0.00296 1.72021 A25 2.01500 -0.00013 0.00000 -0.00030 -0.00030 2.01469 A26 2.09395 0.00004 0.00000 0.00167 0.00167 2.09561 A27 2.09193 0.00009 0.00000 0.00077 0.00075 2.09269 A28 1.91792 -0.00016 0.00000 0.00058 0.00058 1.91849 A29 1.58744 0.00006 0.00000 -0.00104 -0.00103 1.58641 A30 1.71956 -0.00005 0.00000 0.00292 0.00292 1.72249 A31 2.05763 0.00009 0.00000 -0.00095 -0.00096 2.05668 A32 2.09279 -0.00002 0.00000 0.00110 0.00110 2.09389 A33 2.09257 0.00008 0.00000 0.00162 0.00162 2.09420 A34 2.01157 -0.00004 0.00000 -0.00102 -0.00102 2.01055 D1 -0.00506 0.00003 0.00000 -0.00159 -0.00159 -0.00665 D2 -2.97205 0.00002 0.00000 -0.00019 -0.00019 -2.97225 D3 2.96151 0.00005 0.00000 -0.00290 -0.00290 2.95862 D4 -0.00548 0.00004 0.00000 -0.00150 -0.00150 -0.00698 D5 0.01654 -0.00007 0.00000 -0.00505 -0.00505 0.01149 D6 -2.71216 0.00011 0.00000 -0.00698 -0.00698 -2.71915 D7 1.92636 -0.00009 0.00000 -0.00186 -0.00186 1.92450 D8 1.98827 -0.00013 0.00000 -0.00337 -0.00337 1.98490 D9 -2.94798 -0.00009 0.00000 -0.00375 -0.00375 -2.95172 D10 0.60650 0.00009 0.00000 -0.00568 -0.00568 0.60082 D11 -1.03815 -0.00011 0.00000 -0.00056 -0.00056 -1.03871 D12 -0.97625 -0.00015 0.00000 -0.00207 -0.00207 -0.97832 D13 2.95105 0.00005 0.00000 0.00099 0.00099 2.95204 D14 -0.61207 0.00005 0.00000 0.00441 0.00441 -0.60767 D15 1.04723 0.00008 0.00000 -0.00004 -0.00004 1.04719 D16 0.99028 0.00001 0.00000 -0.00285 -0.00285 0.98742 D17 -0.01385 0.00006 0.00000 0.00244 0.00244 -0.01142 D18 2.70620 0.00005 0.00000 0.00585 0.00585 2.71206 D19 -1.91768 0.00009 0.00000 0.00141 0.00141 -1.91627 D20 -1.97463 0.00001 0.00000 -0.00141 -0.00141 -1.97604 D21 -1.23472 -0.00001 0.00000 0.00283 0.00283 -1.23189 D22 0.90271 0.00002 0.00000 0.00465 0.00464 0.90736 D23 0.91931 -0.00001 0.00000 0.00531 0.00531 0.92462 D24 3.05675 0.00002 0.00000 0.00712 0.00712 3.06386 D25 -0.90739 0.00021 0.00000 0.00507 0.00507 -0.90232 D26 1.22949 0.00017 0.00000 0.00596 0.00596 1.23545 D27 -3.06102 0.00013 0.00000 0.00517 0.00517 -3.05584 D28 -0.92414 0.00009 0.00000 0.00606 0.00606 -0.91807 D29 0.00113 -0.00001 0.00000 -0.00498 -0.00498 -0.00385 D30 0.45464 0.00010 0.00000 -0.00263 -0.00264 0.45200 D31 -1.80022 0.00004 0.00000 -0.00463 -0.00463 -1.80485 D32 1.79598 -0.00002 0.00000 -0.00861 -0.00861 1.78737 D33 -0.45708 0.00013 0.00000 -0.00391 -0.00390 -0.46098 D34 -0.00357 0.00024 0.00000 -0.00156 -0.00156 -0.00512 D35 -2.25842 0.00017 0.00000 -0.00355 -0.00355 -2.26197 D36 1.33778 0.00012 0.00000 -0.00753 -0.00753 1.33025 D37 1.80098 0.00000 0.00000 -0.00416 -0.00416 1.79683 D38 2.25449 0.00011 0.00000 -0.00181 -0.00181 2.25268 D39 -0.00036 0.00005 0.00000 -0.00380 -0.00380 -0.00416 D40 -2.68735 -0.00001 0.00000 -0.00778 -0.00778 -2.69513 D41 -1.78441 -0.00003 0.00000 0.00121 0.00121 -1.78320 D42 -1.33091 0.00008 0.00000 0.00356 0.00356 -1.32735 D43 2.69742 0.00001 0.00000 0.00157 0.00157 2.69899 D44 0.01044 -0.00004 0.00000 -0.00241 -0.00241 0.00802 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.012959 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-1.115396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138756 -0.192148 0.175300 2 1 0 0.047442 0.022250 1.252190 3 6 0 1.411671 -0.181257 -0.399436 4 1 0 2.275833 0.047624 0.244562 5 6 0 -0.998858 -0.258191 -0.606963 6 1 0 -1.986473 -0.086648 -0.156706 7 1 0 -1.015210 -0.831251 -1.545722 8 6 0 1.578132 -0.244400 -1.770380 9 1 0 2.566159 -0.056132 -2.212887 10 1 0 0.895840 -0.835848 -2.400151 11 1 0 -0.939609 2.127058 -0.872430 12 6 0 -0.732440 1.502935 -1.753611 13 1 0 -1.611198 1.237569 -2.362556 14 6 0 0.526996 1.507638 -2.325671 15 1 0 1.320919 2.139265 -1.901098 16 1 0 0.648820 1.253926 -3.389237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101815 0.000000 3 C 1.396694 2.151838 0.000000 4 H 2.151601 2.445748 1.101770 0.000000 5 C 1.382195 2.151707 2.420668 3.397384 0.000000 6 H 2.153591 2.476622 3.408115 4.283258 1.098882 7 H 2.168411 3.112235 2.761560 3.848182 1.099970 8 C 2.420786 3.398536 1.382456 2.152222 2.827473 9 H 3.407965 4.284488 2.153393 2.476713 3.915248 10 H 2.760521 3.846519 2.167355 3.111175 2.671908 11 H 2.763933 3.149364 3.328747 3.988832 2.400707 12 C 2.711639 3.440273 3.044257 3.893627 2.118335 13 H 3.398108 4.158662 3.873582 4.829290 2.386286 14 C 3.048747 3.903516 2.710239 3.434555 2.898334 15 H 3.338327 4.005836 2.765510 3.144945 3.578260 16 H 3.880363 4.839579 3.403028 4.160148 3.569648 6 7 8 9 10 6 H 0.000000 7 H 1.851257 0.000000 8 C 3.916023 2.668386 0.000000 9 H 4.995525 3.724530 1.098842 0.000000 10 H 3.728549 2.093366 1.100883 1.852833 0.000000 11 H 2.551212 3.034902 3.573394 4.342068 3.805472 12 C 2.578658 2.360424 2.896930 3.677279 2.922194 13 H 2.600030 2.302702 3.566333 4.375657 3.253569 14 C 3.682891 2.908113 2.117279 2.572213 2.373504 15 H 4.351602 3.795756 2.401064 2.543148 3.046481 16 H 4.380772 3.242762 2.393595 2.603121 2.325181 11 12 13 14 15 11 H 0.000000 12 C 1.099512 0.000000 13 H 1.860832 1.101567 0.000000 14 C 2.155579 1.383277 2.155498 0.000000 15 H 2.483605 2.154751 3.102146 1.099786 0.000000 16 H 3.101577 2.155263 2.482342 1.100174 1.857445 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 -1.265856 -0.681952 -0.284951 2 1 0 -1.865381 -1.199095 -1.051195 3 6 0 -1.244653 0.714578 -0.287679 4 1 0 -1.823214 1.246274 -1.059990 5 6 0 -0.401562 -1.409012 0.511818 6 1 0 -0.307005 -2.494880 0.372203 7 1 0 -0.094053 -1.044776 1.503133 8 6 0 -0.363960 1.418211 0.512612 9 1 0 -0.236084 2.500141 0.369327 10 1 0 -0.081479 1.048540 1.510355 11 1 0 1.280204 -1.256020 -1.194537 12 6 0 1.445466 -0.710083 -0.254554 13 1 0 1.980555 -1.269111 0.529422 14 6 0 1.465013 0.673050 -0.250580 15 1 0 1.319018 1.227276 -1.189222 16 1 0 2.020747 1.212906 0.530509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786165 3.8597928 2.4552007 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 125.0183663379 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= 8.787060 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427757 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071228 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026280 Diff=-0.449D-01 RMSDP= 0.251D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.038042 Diff= 0.118D-01 RMSDP= 0.139D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037928 Diff=-0.113D-03 RMSDP= 0.162D-03. It= 7 PL= 0.613D-04 DiagD=F ESCF= 3.037825 Diff=-0.103D-03 RMSDP= 0.458D-04. It= 8 PL= 0.346D-04 DiagD=F ESCF= 3.037852 Diff= 0.269D-04 RMSDP= 0.346D-04. 3-point extrapolation. It= 9 PL= 0.209D-04 DiagD=F ESCF= 3.037846 Diff=-0.593D-05 RMSDP= 0.673D-04. It= 10 PL= 0.687D-04 DiagD=F ESCF= 3.037840 Diff=-0.554D-05 RMSDP= 0.436D-04. It= 11 PL= 0.256D-04 DiagD=F ESCF= 3.037851 Diff= 0.101D-04 RMSDP= 0.329D-04. It= 12 PL= 0.162D-04 DiagD=F ESCF= 3.037845 Diff=-0.535D-05 RMSDP= 0.707D-04. 3-point extrapolation. It= 13 PL= 0.279D-05 DiagD=F ESCF= 3.037830 Diff=-0.156D-04 RMSDP= 0.771D-05. It= 14 PL= 0.204D-05 DiagD=F ESCF= 3.037840 Diff= 0.988D-05 RMSDP= 0.565D-05. It= 15 PL= 0.138D-05 DiagD=F ESCF= 3.037838 Diff=-0.125D-05 RMSDP= 0.122D-04. It= 16 PL= 0.706D-06 DiagD=F ESCF= 3.037838 Diff=-0.465D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.466D-06 DiagD=F ESCF= 3.037838 Diff= 0.263D-06 RMSDP= 0.100D-05. It= 18 PL= 0.436D-06 DiagD=F ESCF= 3.037838 Diff= 0.158D-07 RMSDP= 0.691D-06. It= 19 PL= 0.224D-06 DiagD=F ESCF= 3.037838 Diff=-0.243D-07 RMSDP= 0.524D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037838 Diff=-0.137D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037838 Diff=-0.773D-09 RMSDP= 0.103D-05. It= 22 PL= 0.478D-06 DiagD=F ESCF= 3.037838 Diff=-0.351D-09 RMSDP= 0.458D-06. It= 23 PL= 0.138D-06 DiagD=F ESCF= 3.037838 Diff= 0.691D-09 RMSDP= 0.346D-06. It= 24 PL= 0.106D-06 DiagD=F ESCF= 3.037838 Diff=-0.588D-09 RMSDP= 0.101D-05. It= 25 PL= 0.357D-07 DiagD=F ESCF= 3.037838 Diff=-0.292D-08 RMSDP= 0.221D-07. Energy= 0.111640678382 NIter= 26. Dipole moment= 0.215067 -0.002921 0.049810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402159 0.000013792 0.000171900 2 1 0.000000243 0.000050297 0.000007257 3 6 0.000375725 -0.000144599 -0.000226380 4 1 0.000044579 -0.000039861 0.000006424 5 6 0.000003257 0.000482995 0.000077427 6 1 0.000050690 0.000065705 0.000078586 7 1 0.000057104 -0.000753989 -0.000222552 8 6 -0.000200536 0.000452037 -0.000073840 9 1 0.000034027 -0.000054487 -0.000011724 10 1 0.000009534 0.000244687 -0.000069922 11 1 -0.000070788 0.000137153 -0.000195672 12 6 -0.000757268 -0.000779517 -0.000257821 13 1 0.000583080 0.000674917 0.000439543 14 6 0.000349093 -0.000154855 0.000235055 15 1 -0.000057083 0.000012922 0.000009298 16 1 -0.000019500 -0.000207197 0.000032422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779517 RMS 0.000294077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000808283 RMS 0.000124646 Search for a saddle point. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.07791 -0.00001 0.00597 0.00944 0.01454 Eigenvalues --- 0.01624 0.02037 0.02109 0.02583 0.02910 Eigenvalues --- 0.03354 0.03779 0.03917 0.04305 0.04463 Eigenvalues --- 0.05598 0.06153 0.06308 0.07522 0.08416 Eigenvalues --- 0.09730 0.10212 0.11357 0.11975 0.12045 Eigenvalues --- 0.12732 0.17321 0.23206 0.24337 0.25534 Eigenvalues --- 0.26716 0.29630 0.36939 0.37622 0.39148 Eigenvalues --- 0.40257 0.41717 0.42056 0.47019 0.74316 Eigenvalues --- 0.78945 0.888341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00117 0.15775 -0.14070 0.00003 -0.13261 R6 R7 R8 R9 R10 1 -0.00397 -0.04193 0.46513 0.14228 0.05959 R11 R12 R13 R14 R15 1 0.00797 -0.00017 -0.05987 0.44858 0.09109 R16 R17 R18 R19 R20 1 0.09785 -0.07561 -0.01573 -0.03741 -0.14852 R21 R22 A1 A2 A3 1 -0.01268 -0.02992 -0.04604 0.01167 0.03370 A4 A5 A6 A7 A8 1 -0.04804 0.03050 0.01337 0.03468 -0.08046 A9 A10 A11 A12 A13 1 -0.01269 -0.03023 0.12627 -0.02125 -0.07128 A14 A15 A16 A17 A18 1 0.03929 -0.03012 0.01656 0.00456 0.04123 A19 A20 A21 A22 A23 1 -0.00424 -0.04881 0.00392 0.00371 -0.00854 A24 A25 A26 A27 A28 1 -0.01958 -0.18337 0.00902 0.21209 -0.00468 A29 A30 A31 A32 A33 1 0.02275 0.00130 -0.00293 -0.00226 0.18068 A34 D1 D2 D3 D4 1 -0.13002 0.05004 0.07598 0.04664 0.07259 D5 D6 D7 D8 D9 1 -0.01099 -0.26938 -0.03214 -0.11450 -0.00186 D10 D11 D12 D13 D14 1 -0.26026 -0.02302 -0.10538 -0.03891 0.11120 D15 D16 D17 D18 D19 1 -0.05954 -0.00819 -0.00659 0.14352 -0.02722 D20 D21 D22 D23 D24 1 0.02413 -0.04951 -0.03700 -0.02395 -0.01144 D25 D26 D27 D28 D29 1 0.03971 0.04608 -0.00686 -0.00049 0.00754 D30 D31 D32 D33 D34 1 -0.02113 -0.01683 -0.10587 0.04206 0.01338 D35 D36 D37 D38 D39 1 0.01768 -0.07136 0.01961 -0.00907 -0.00477 D40 D41 D42 D43 D44 1 -0.09381 0.07239 0.04372 0.04801 -0.04102 RFO step: Lambda0=4.158629625D-07 Lambda=-1.19285866D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03133288 RMS(Int)= 0.00087516 Iteration 2 RMS(Cart)= 0.00074907 RMS(Int)= 0.00030222 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 0.00002 0.00000 -0.00011 -0.00011 2.08202 R2 2.63937 0.00040 0.00000 -0.00038 -0.00021 2.63916 R3 2.61197 -0.00003 0.00000 -0.00079 -0.00075 2.61122 R4 2.08204 0.00003 0.00000 -0.00018 -0.00018 2.08187 R5 2.61246 -0.00006 0.00000 -0.00022 -0.00009 2.61238 R6 2.07659 0.00000 0.00000 -0.00015 -0.00015 2.07644 R7 2.07864 0.00043 0.00000 -0.01011 -0.00996 2.06868 R8 4.00307 -0.00014 0.00000 0.00795 0.00794 4.01101 R9 4.50943 -0.00017 0.00000 0.06313 0.06307 4.57249 R10 4.46056 0.00019 0.00000 0.00594 0.00551 4.46606 R11 4.35148 0.00028 0.00000 0.03002 0.03042 4.38190 R12 2.07651 0.00003 0.00000 -0.00012 -0.00012 2.07639 R13 2.08037 -0.00001 0.00000 0.00005 0.00033 2.08069 R14 4.00108 -0.00017 0.00000 0.00894 0.00867 4.00975 R15 4.52324 -0.00010 0.00000 0.00298 0.00307 4.52631 R16 4.48527 -0.00016 0.00000 0.01664 0.01615 4.50142 R17 4.39396 -0.00014 0.00000 0.06072 0.06106 4.45501 R18 2.07778 -0.00007 0.00000 0.00068 0.00068 2.07845 R19 2.08166 -0.00081 0.00000 0.01257 0.01267 2.09433 R20 2.61401 0.00013 0.00000 -0.00067 -0.00084 2.61317 R21 2.07829 -0.00003 0.00000 0.00008 0.00008 2.07837 R22 2.07903 0.00008 0.00000 -0.00122 -0.00109 2.07794 A1 2.06713 0.00001 0.00000 0.00062 0.00075 2.06788 A2 2.08776 0.00003 0.00000 0.00155 0.00171 2.08947 A3 2.11483 -0.00005 0.00000 -0.00166 -0.00199 2.11284 A4 2.06681 0.00002 0.00000 0.00064 0.00071 2.06752 A5 2.11467 -0.00001 0.00000 -0.00076 -0.00100 2.11367 A6 2.08828 -0.00002 0.00000 0.00048 0.00060 2.08888 A7 2.09481 -0.00003 0.00000 0.00057 0.00068 2.09549 A8 2.11781 -0.00003 0.00000 -0.00746 -0.00718 2.11063 A9 1.73464 0.00004 0.00000 0.00987 0.00986 1.74451 A10 2.21133 -0.00014 0.00000 0.00290 0.00218 2.21351 A11 2.00166 0.00003 0.00000 0.00538 0.00504 2.00670 A12 1.77730 -0.00004 0.00000 -0.00866 -0.00852 1.76878 A13 1.54376 0.00005 0.00000 0.01289 0.01308 1.55685 A14 2.09415 -0.00003 0.00000 0.00226 0.00224 2.09639 A15 2.11438 0.00002 0.00000 0.00077 0.00111 2.11549 A16 1.73403 0.00000 0.00000 -0.00879 -0.00877 1.72525 A17 2.20851 0.00004 0.00000 -0.00570 -0.00678 2.20172 A18 2.00308 -0.00001 0.00000 -0.00052 -0.00080 2.00228 A19 1.77113 0.00005 0.00000 -0.00176 -0.00172 1.76941 A20 1.54028 0.00004 0.00000 -0.02597 -0.02561 1.51467 A21 1.58521 0.00001 0.00000 -0.01466 -0.01408 1.57113 A22 1.91898 -0.00001 0.00000 0.00468 0.00378 1.92276 A23 2.05802 0.00010 0.00000 -0.02291 -0.02279 2.03523 A24 1.72021 -0.00004 0.00000 0.02722 0.02670 1.74691 A25 2.01469 -0.00006 0.00000 -0.00584 -0.00593 2.00876 A26 2.09561 -0.00003 0.00000 0.00029 0.00020 2.09582 A27 2.09269 0.00001 0.00000 -0.00203 -0.00188 2.09081 A28 1.91849 0.00007 0.00000 -0.00754 -0.00863 1.90987 A29 1.58641 -0.00002 0.00000 0.01222 0.01286 1.59927 A30 1.72249 0.00003 0.00000 -0.03135 -0.03186 1.69062 A31 2.05668 0.00000 0.00000 0.01708 0.01688 2.07356 A32 2.09389 0.00001 0.00000 -0.00269 -0.00269 2.09120 A33 2.09420 -0.00007 0.00000 0.00314 0.00350 2.09770 A34 2.01055 0.00004 0.00000 -0.00129 -0.00150 2.00905 D1 -0.00665 0.00003 0.00000 0.01038 0.01035 0.00370 D2 -2.97225 0.00007 0.00000 0.00804 0.00824 -2.96401 D3 2.95862 0.00000 0.00000 0.01386 0.01363 2.97224 D4 -0.00698 0.00005 0.00000 0.01153 0.01152 0.00454 D5 0.01149 0.00001 0.00000 0.01010 0.01013 0.02162 D6 -2.71915 0.00008 0.00000 0.01315 0.01306 -2.70609 D7 1.92450 -0.00002 0.00000 0.00641 0.00667 1.93117 D8 1.98490 -0.00006 0.00000 0.03362 0.03356 2.01846 D9 -2.95172 0.00004 0.00000 0.00667 0.00691 -2.94481 D10 0.60082 0.00010 0.00000 0.00972 0.00984 0.61066 D11 -1.03871 0.00001 0.00000 0.00298 0.00345 -1.03526 D12 -0.97832 -0.00004 0.00000 0.03019 0.03034 -0.94798 D13 2.95204 -0.00001 0.00000 0.00037 0.00007 2.95211 D14 -0.60767 -0.00007 0.00000 0.00724 0.00706 -0.60060 D15 1.04719 -0.00007 0.00000 0.00752 0.00718 1.05437 D16 0.98742 -0.00007 0.00000 0.04371 0.04336 1.03078 D17 -0.01142 0.00003 0.00000 -0.00201 -0.00208 -0.01349 D18 2.71206 -0.00003 0.00000 0.00487 0.00492 2.71698 D19 -1.91627 -0.00003 0.00000 0.00515 0.00503 -1.91124 D20 -1.97604 -0.00003 0.00000 0.04133 0.04121 -1.93483 D21 -1.23189 -0.00002 0.00000 -0.05354 -0.05377 -1.28566 D22 0.90736 -0.00006 0.00000 -0.05851 -0.05880 0.84856 D23 0.92462 -0.00005 0.00000 -0.05229 -0.05239 0.87223 D24 3.06386 -0.00008 0.00000 -0.05726 -0.05742 3.00645 D25 -0.90232 -0.00007 0.00000 -0.06234 -0.06228 -0.96460 D26 1.23545 -0.00005 0.00000 -0.06178 -0.06178 1.17367 D27 -3.05584 -0.00005 0.00000 -0.06109 -0.06107 -3.11691 D28 -0.91807 -0.00003 0.00000 -0.06053 -0.06056 -0.97864 D29 -0.00385 0.00009 0.00000 0.07196 0.07190 0.06804 D30 0.45200 0.00009 0.00000 0.05673 0.05632 0.50832 D31 -1.80485 0.00006 0.00000 0.06302 0.06290 -1.74194 D32 1.78737 0.00010 0.00000 0.06545 0.06501 1.85238 D33 -0.46098 0.00000 0.00000 0.06344 0.06373 -0.39724 D34 -0.00512 0.00001 0.00000 0.04821 0.04816 0.04304 D35 -2.26197 -0.00003 0.00000 0.05449 0.05474 -2.20723 D36 1.33025 0.00001 0.00000 0.05693 0.05685 1.38710 D37 1.79683 0.00008 0.00000 0.05678 0.05680 1.85362 D38 2.25268 0.00009 0.00000 0.04155 0.04122 2.29390 D39 -0.00416 0.00005 0.00000 0.04783 0.04780 0.04364 D40 -2.69513 0.00009 0.00000 0.05027 0.04991 -2.64522 D41 -1.78320 -0.00013 0.00000 0.03571 0.03608 -1.74712 D42 -1.32735 -0.00012 0.00000 0.02048 0.02051 -1.30684 D43 2.69899 -0.00016 0.00000 0.02677 0.02709 2.72608 D44 0.00802 -0.00012 0.00000 0.02920 0.02920 0.03722 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.124960 0.001800 NO RMS Displacement 0.031512 0.001200 NO Predicted change in Energy=-5.514796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149815 -0.185461 0.180857 2 1 0 0.070782 0.038687 1.256671 3 6 0 1.416487 -0.189231 -0.407338 4 1 0 2.290514 0.028624 0.226938 5 6 0 -0.994581 -0.253368 -0.590579 6 1 0 -1.976891 -0.064272 -0.135961 7 1 0 -1.017708 -0.843715 -1.512165 8 6 0 1.566270 -0.255622 -1.780004 9 1 0 2.550103 -0.079239 -2.236379 10 1 0 0.866818 -0.834493 -2.402900 11 1 0 -0.994966 2.116105 -0.909981 12 6 0 -0.741263 1.488432 -1.776801 13 1 0 -1.598236 1.208814 -2.421529 14 6 0 0.535327 1.522437 -2.307254 15 1 0 1.307297 2.147444 -1.834972 16 1 0 0.697012 1.307249 -3.373398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101756 0.000000 3 C 1.396583 2.152161 0.000000 4 H 2.151870 2.446970 1.101676 0.000000 5 C 1.381799 2.152354 2.418871 3.397013 0.000000 6 H 2.153588 2.478505 3.406504 4.283814 1.098802 7 H 2.159336 3.103207 2.752144 3.837940 1.094699 8 C 2.419967 3.397720 1.382409 2.152474 2.823596 9 H 3.408180 4.285130 2.154664 2.479305 3.912003 10 H 2.758829 3.845592 2.168125 3.112544 2.662146 11 H 2.792428 3.185257 3.373770 4.055186 2.390903 12 C 2.725503 3.458777 3.057101 3.916335 2.122537 13 H 3.431049 4.205232 3.885878 4.850732 2.419660 14 C 3.042406 3.888301 2.704798 3.425534 2.905353 15 H 3.293293 3.941331 2.740458 3.115700 3.551205 16 H 3.893628 4.841380 3.399207 4.139632 3.611246 6 7 8 9 10 6 H 0.000000 7 H 1.849729 0.000000 8 C 3.910688 2.663557 0.000000 9 H 4.990556 3.719972 1.098780 0.000000 10 H 3.717382 2.084451 1.101056 1.852454 0.000000 11 H 2.513428 3.020542 3.597494 4.375658 3.794875 12 C 2.574882 2.363338 2.892481 3.674493 2.893770 13 H 2.643472 2.318800 3.545452 4.347652 3.201866 14 C 3.680135 2.939858 2.121870 2.574822 2.382048 15 H 4.308621 3.802222 2.417606 2.581436 3.067330 16 H 4.417219 3.321310 2.395221 2.578587 2.357490 11 12 13 14 15 11 H 0.000000 12 C 1.099871 0.000000 13 H 1.863300 1.108270 0.000000 14 C 2.155600 1.382831 2.159517 0.000000 15 H 2.481332 2.152738 3.109212 1.099828 0.000000 16 H 3.096040 2.156521 2.486746 1.099596 1.856107 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 1.256919 0.696285 -0.295276 2 1 0 1.844811 1.213170 -1.070569 3 6 0 1.256526 -0.700216 -0.280207 4 1 0 1.847036 -1.233633 -1.042083 5 6 0 0.387446 1.418010 0.500022 6 1 0 0.268665 2.499351 0.345232 7 1 0 0.106903 1.060052 1.495776 8 6 0 0.383066 -1.405459 0.526487 9 1 0 0.269438 -2.490913 0.399231 10 1 0 0.085940 -1.024197 1.515769 11 1 0 -1.338952 1.272932 -1.147680 12 6 0 -1.467696 0.686000 -0.226457 13 1 0 -2.020872 1.199902 0.584815 14 6 0 -1.448266 -0.695786 -0.276580 15 1 0 -1.262672 -1.205753 -1.233194 16 1 0 -2.008272 -1.283913 0.464776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845857 3.8453729 2.4523885 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 124.9631072733 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= 100.820916 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.451D-01 DiagD=T ESCF= 19.951660 Diff=-0.809D+02 RMSDP= 0.456D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 6.007786 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.600D-02 DiagD=F ESCF= -0.958913 Diff=-0.697D+01 RMSDP= 0.718D-02. It= 5 PL= 0.489D-02 DiagD=F ESCF= 3.119039 Diff= 0.408D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.054920 Diff=-0.641D-01 RMSDP= 0.175D-02. It= 7 PL= 0.496D-03 DiagD=F ESCF= 3.041425 Diff=-0.135D-01 RMSDP= 0.550D-03. It= 8 PL= 0.172D-03 DiagD=F ESCF= 3.043818 Diff= 0.239D-02 RMSDP= 0.372D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.043173 Diff=-0.645D-03 RMSDP= 0.670D-03. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.041755 Diff=-0.142D-02 RMSDP= 0.129D-03. It= 11 PL= 0.299D-04 DiagD=F ESCF= 3.042444 Diff= 0.689D-03 RMSDP= 0.708D-04. It= 12 PL= 0.179D-04 DiagD=F ESCF= 3.042420 Diff=-0.242D-04 RMSDP= 0.116D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.042376 Diff=-0.442D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.611D-05 DiagD=F ESCF= 3.042394 Diff= 0.181D-04 RMSDP= 0.160D-04. It= 15 PL= 0.628D-05 DiagD=F ESCF= 3.042394 Diff= 0.576D-06 RMSDP= 0.624D-04. It= 16 PL= 0.305D-05 DiagD=F ESCF= 3.042381 Diff=-0.131D-04 RMSDP= 0.363D-05. It= 17 PL= 0.588D-05 DiagD=F ESCF= 3.042391 Diff= 0.102D-04 RMSDP= 0.580D-05. It= 18 PL= 0.208D-05 DiagD=F ESCF= 3.042391 Diff=-0.147D-06 RMSDP= 0.712D-05. It= 19 PL= 0.968D-06 DiagD=F ESCF= 3.042391 Diff=-0.176D-06 RMSDP= 0.236D-05. It= 20 PL= 0.587D-06 DiagD=F ESCF= 3.042391 Diff= 0.393D-07 RMSDP= 0.152D-05. 3-point extrapolation. It= 21 PL= 0.399D-06 DiagD=F ESCF= 3.042391 Diff=-0.109D-07 RMSDP= 0.328D-05. It= 22 PL= 0.156D-05 DiagD=F ESCF= 3.042391 Diff=-0.879D-08 RMSDP= 0.165D-05. It= 23 PL= 0.623D-06 DiagD=F ESCF= 3.042391 Diff= 0.169D-07 RMSDP= 0.144D-05. It= 24 PL= 0.382D-06 DiagD=F ESCF= 3.042391 Diff=-0.960D-08 RMSDP= 0.325D-05. It= 25 PL= 0.286D-06 DiagD=F ESCF= 3.042391 Diff=-0.312D-07 RMSDP= 0.381D-06. It= 26 PL= 0.141D-06 DiagD=F ESCF= 3.042391 Diff= 0.196D-07 RMSDP= 0.157D-06. It= 27 PL= 0.514D-07 DiagD=F ESCF= 3.042391 Diff=-0.123D-09 RMSDP= 0.176D-06. It= 28 PL= 0.392D-07 DiagD=F ESCF= 3.042391 Diff=-0.123D-09 RMSDP= 0.628D-07. Energy= 0.111807999338 NIter= 29. Dipole moment= -0.217401 -0.006532 0.047209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624362 0.000307586 0.000734388 2 1 0.000019635 0.000178616 -0.000027130 3 6 0.001014564 -0.000353636 -0.000762139 4 1 0.000064845 0.000128779 -0.000020169 5 6 -0.000376766 0.002128173 0.002344610 6 1 -0.000073951 -0.000160397 0.000105153 7 1 -0.000662392 -0.002110102 -0.003610863 8 6 -0.000005778 0.000863217 -0.000049562 9 1 0.000095818 -0.000092218 0.000187170 10 1 0.000086280 0.000598761 -0.000052381 11 1 0.000140823 -0.000454208 0.000000538 12 6 -0.003830336 -0.000290480 -0.002592842 13 1 0.004140911 0.000748952 0.003462496 14 6 -0.000193829 -0.000269927 0.000391308 15 1 0.000142729 -0.000176650 -0.000046611 16 1 0.000061810 -0.001046465 -0.000063967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004140911 RMS 0.001330292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004575505 RMS 0.000644840 Search for a saddle point. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.07872 0.00174 0.00624 0.00916 0.01430 Eigenvalues --- 0.01683 0.02039 0.02130 0.02608 0.02913 Eigenvalues --- 0.03354 0.03780 0.03925 0.04332 0.04467 Eigenvalues --- 0.05573 0.06121 0.06317 0.07599 0.08434 Eigenvalues --- 0.09845 0.10193 0.11263 0.11970 0.12058 Eigenvalues --- 0.12793 0.17347 0.23221 0.24709 0.25657 Eigenvalues --- 0.26870 0.29635 0.36943 0.37628 0.39192 Eigenvalues --- 0.40257 0.41725 0.42055 0.47305 0.74312 Eigenvalues --- 0.78960 0.888781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00116 0.15696 -0.14172 0.00007 -0.13182 R6 R7 R8 R9 R10 1 -0.00387 -0.04315 0.45982 0.13522 0.06411 R11 R12 R13 R14 R15 1 0.00029 -0.00017 -0.06027 0.44926 0.08586 R16 R17 R18 R19 R20 1 0.09237 -0.08025 -0.01543 -0.03925 -0.14843 R21 R22 A1 A2 A3 1 -0.01265 -0.02964 -0.04592 0.01308 0.03224 A4 A5 A6 A7 A8 1 -0.04907 0.03173 0.01325 0.03584 -0.08018 A9 A10 A11 A12 A13 1 -0.01742 -0.02842 0.12514 -0.01833 -0.07162 A14 A15 A16 A17 A18 1 0.03886 -0.02715 0.01294 -0.00154 0.03948 A19 A20 A21 A22 A23 1 -0.00107 -0.04636 0.00298 0.00558 -0.00806 A24 A25 A26 A27 A28 1 -0.01967 -0.18240 0.00890 0.21230 -0.00628 A29 A30 A31 A32 A33 1 0.01742 0.00025 -0.00769 -0.00069 0.18468 A34 D1 D2 D3 D4 1 -0.13039 0.04692 0.07267 0.04403 0.06979 D5 D6 D7 D8 D9 1 -0.01352 -0.26936 -0.03366 -0.11588 -0.00488 D10 D11 D12 D13 D14 1 -0.26071 -0.02501 -0.10723 -0.03437 0.12040 D15 D16 D17 D18 D19 1 -0.05571 -0.00091 -0.00222 0.15254 -0.02357 D20 D21 D22 D23 D24 1 0.03124 -0.04941 -0.03712 -0.02337 -0.01107 D25 D26 D27 D28 D29 1 0.03537 0.04060 -0.01025 -0.00502 0.00632 D30 D31 D32 D33 D34 1 -0.02127 -0.01100 -0.11220 0.04045 0.01286 D35 D36 D37 D38 D39 1 0.02313 -0.07807 0.01830 -0.00930 0.00098 D40 D41 D42 D43 D44 1 -0.10022 0.06725 0.03966 0.04993 -0.05127 RFO step: Lambda0=3.736813400D-07 Lambda=-3.28043125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02250390 RMS(Int)= 0.00047142 Iteration 2 RMS(Cart)= 0.00038196 RMS(Int)= 0.00016091 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00001 0.00000 0.00018 0.00018 2.08220 R2 2.63916 0.00115 0.00000 0.00124 0.00133 2.64048 R3 2.61122 0.00041 0.00000 0.00033 0.00035 2.61157 R4 2.08187 0.00007 0.00000 0.00019 0.00019 2.08206 R5 2.61238 -0.00020 0.00000 -0.00045 -0.00037 2.61201 R6 2.07644 0.00008 0.00000 0.00003 0.00003 2.07646 R7 2.06868 0.00339 0.00000 0.01316 0.01321 2.08189 R8 4.01101 0.00009 0.00000 -0.00441 -0.00445 4.00657 R9 4.57249 -0.00109 0.00000 -0.05400 -0.05401 4.51848 R10 4.46606 0.00085 0.00000 0.00338 0.00311 4.46917 R11 4.38190 -0.00039 0.00000 -0.02566 -0.02537 4.35653 R12 2.07639 -0.00001 0.00000 0.00012 0.00012 2.07651 R13 2.08069 0.00010 0.00000 -0.00048 -0.00035 2.08035 R14 4.00975 -0.00031 0.00000 -0.00661 -0.00676 4.00300 R15 4.52631 -0.00026 0.00000 -0.00479 -0.00474 4.52158 R16 4.50142 -0.00026 0.00000 -0.01317 -0.01341 4.48800 R17 4.45501 -0.00042 0.00000 -0.04844 -0.04826 4.40675 R18 2.07845 -0.00029 0.00000 -0.00038 -0.00038 2.07807 R19 2.09433 -0.00458 0.00000 -0.01799 -0.01795 2.07638 R20 2.61317 0.00018 0.00000 0.00029 0.00020 2.61338 R21 2.07837 -0.00002 0.00000 -0.00010 -0.00010 2.07827 R22 2.07794 0.00049 0.00000 0.00118 0.00125 2.07918 A1 2.06788 0.00007 0.00000 -0.00171 -0.00164 2.06624 A2 2.08947 0.00008 0.00000 -0.00179 -0.00170 2.08777 A3 2.11284 -0.00017 0.00000 0.00322 0.00304 2.11588 A4 2.06752 -0.00001 0.00000 -0.00103 -0.00100 2.06652 A5 2.11367 0.00010 0.00000 0.00126 0.00115 2.11482 A6 2.08888 -0.00010 0.00000 -0.00054 -0.00048 2.08840 A7 2.09549 0.00005 0.00000 -0.00127 -0.00121 2.09428 A8 2.11063 0.00043 0.00000 0.00606 0.00623 2.11687 A9 1.74451 0.00006 0.00000 -0.00869 -0.00866 1.73584 A10 2.21351 -0.00094 0.00000 -0.00380 -0.00419 2.20932 A11 2.00670 -0.00036 0.00000 -0.00388 -0.00407 2.00263 A12 1.76878 0.00000 0.00000 0.00636 0.00641 1.77519 A13 1.55685 0.00048 0.00000 -0.00809 -0.00798 1.54886 A14 2.09639 -0.00017 0.00000 -0.00183 -0.00186 2.09452 A15 2.11549 0.00008 0.00000 -0.00133 -0.00114 2.11435 A16 1.72525 -0.00010 0.00000 0.00654 0.00655 1.73180 A17 2.20172 0.00005 0.00000 0.00630 0.00572 2.20744 A18 2.00228 0.00007 0.00000 0.00108 0.00094 2.00323 A19 1.76941 0.00019 0.00000 0.00225 0.00227 1.77168 A20 1.51467 0.00013 0.00000 0.01909 0.01928 1.53395 A21 1.57113 -0.00029 0.00000 0.00985 0.01014 1.58127 A22 1.92276 -0.00020 0.00000 -0.00129 -0.00171 1.92104 A23 2.03523 0.00037 0.00000 0.01672 0.01682 2.05205 A24 1.74691 -0.00025 0.00000 -0.01698 -0.01723 1.72968 A25 2.00876 0.00003 0.00000 0.00274 0.00267 2.01144 A26 2.09582 0.00007 0.00000 -0.00049 -0.00056 2.09525 A27 2.09081 -0.00013 0.00000 0.00398 0.00409 2.09490 A28 1.90987 0.00045 0.00000 0.00759 0.00702 1.91689 A29 1.59927 -0.00041 0.00000 -0.01030 -0.00998 1.58928 A30 1.69062 0.00033 0.00000 0.02360 0.02331 1.71394 A31 2.07356 -0.00035 0.00000 -0.01243 -0.01254 2.06102 A32 2.09120 0.00014 0.00000 0.00266 0.00267 2.09387 A33 2.09770 -0.00019 0.00000 -0.00301 -0.00280 2.09490 A34 2.00905 0.00007 0.00000 0.00122 0.00108 2.01012 D1 0.00370 -0.00007 0.00000 -0.00421 -0.00422 -0.00053 D2 -2.96401 0.00003 0.00000 -0.00211 -0.00200 -2.96601 D3 2.97224 -0.00015 0.00000 -0.00625 -0.00637 2.96587 D4 0.00454 -0.00005 0.00000 -0.00415 -0.00415 0.00039 D5 0.02162 -0.00002 0.00000 -0.00740 -0.00739 0.01423 D6 -2.70609 -0.00028 0.00000 -0.00906 -0.00912 -2.71521 D7 1.93117 0.00004 0.00000 -0.00601 -0.00589 1.92528 D8 2.01846 -0.00012 0.00000 -0.02531 -0.02530 1.99316 D9 -2.94481 0.00007 0.00000 -0.00535 -0.00523 -2.95004 D10 0.61066 -0.00020 0.00000 -0.00700 -0.00696 0.60370 D11 -1.03526 0.00013 0.00000 -0.00396 -0.00373 -1.03899 D12 -0.94798 -0.00003 0.00000 -0.02326 -0.02314 -0.97112 D13 2.95211 -0.00004 0.00000 -0.00150 -0.00166 2.95045 D14 -0.60060 -0.00007 0.00000 -0.00717 -0.00726 -0.60786 D15 1.05437 -0.00014 0.00000 -0.00792 -0.00809 1.04627 D16 1.03078 -0.00012 0.00000 -0.03433 -0.03453 0.99625 D17 -0.01349 0.00005 0.00000 0.00067 0.00064 -0.01285 D18 2.71698 0.00002 0.00000 -0.00500 -0.00496 2.71202 D19 -1.91124 -0.00005 0.00000 -0.00575 -0.00579 -1.91703 D20 -1.93483 -0.00003 0.00000 -0.03215 -0.03223 -1.96706 D21 -1.28566 -0.00010 0.00000 0.03690 0.03677 -1.24888 D22 0.84856 -0.00019 0.00000 0.04034 0.04019 0.88875 D23 0.87223 -0.00002 0.00000 0.03462 0.03455 0.90678 D24 3.00645 -0.00011 0.00000 0.03806 0.03797 3.04441 D25 -0.96460 -0.00019 0.00000 0.04481 0.04481 -0.91979 D26 1.17367 -0.00010 0.00000 0.04518 0.04514 1.21882 D27 -3.11691 -0.00003 0.00000 0.04380 0.04380 -3.07311 D28 -0.97864 0.00006 0.00000 0.04417 0.04413 -0.93451 D29 0.06804 0.00020 0.00000 -0.05025 -0.05030 0.01774 D30 0.50832 0.00025 0.00000 -0.03868 -0.03889 0.46943 D31 -1.74194 0.00035 0.00000 -0.04376 -0.04383 -1.78578 D32 1.85238 0.00028 0.00000 -0.04625 -0.04649 1.80589 D33 -0.39724 -0.00058 0.00000 -0.04608 -0.04596 -0.44321 D34 0.04304 -0.00054 0.00000 -0.03451 -0.03455 0.00848 D35 -2.20723 -0.00044 0.00000 -0.03959 -0.03949 -2.24673 D36 1.38710 -0.00051 0.00000 -0.04209 -0.04216 1.34494 D37 1.85362 -0.00025 0.00000 -0.03895 -0.03895 1.81467 D38 2.29390 -0.00021 0.00000 -0.02738 -0.02754 2.26636 D39 0.04364 -0.00011 0.00000 -0.03246 -0.03249 0.01115 D40 -2.64522 -0.00018 0.00000 -0.03496 -0.03515 -2.68037 D41 -1.74712 -0.00030 0.00000 -0.02290 -0.02268 -1.76980 D42 -1.30684 -0.00026 0.00000 -0.01134 -0.01127 -1.31811 D43 2.72608 -0.00016 0.00000 -0.01641 -0.01621 2.70986 D44 0.03722 -0.00023 0.00000 -0.01891 -0.01888 0.01835 Item Value Threshold Converged? Maximum Force 0.004576 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.087759 0.001800 NO RMS Displacement 0.022454 0.001200 NO Predicted change in Energy=-1.715657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141312 -0.189279 0.175815 2 1 0 0.054379 0.030291 1.252064 3 6 0 1.413265 -0.184314 -0.402559 4 1 0 2.280125 0.039429 0.239632 5 6 0 -0.999148 -0.257109 -0.601762 6 1 0 -1.984276 -0.079247 -0.148678 7 1 0 -1.020074 -0.838680 -1.537204 8 6 0 1.575908 -0.246646 -1.773756 9 1 0 2.563301 -0.061561 -2.219008 10 1 0 0.889061 -0.833927 -2.402454 11 1 0 -0.956675 2.124406 -0.884361 12 6 0 -0.735325 1.498414 -1.760951 13 1 0 -1.605213 1.227739 -2.375222 14 6 0 0.529437 1.512194 -2.320153 15 1 0 1.317280 2.141728 -1.881412 16 1 0 0.663424 1.268953 -3.384786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101854 0.000000 3 C 1.397284 2.151837 0.000000 4 H 2.151953 2.445210 1.101779 0.000000 5 C 1.381982 2.151555 2.421717 3.398457 0.000000 6 H 2.153028 2.475922 3.408633 4.283689 1.098817 7 H 2.169095 3.112808 2.763468 3.849615 1.101687 8 C 2.421194 3.398136 1.382215 2.152089 2.829238 9 H 3.408448 4.283862 2.153402 2.476953 3.917239 10 H 2.760827 3.846956 2.167110 3.111017 2.672179 11 H 2.771766 3.157824 3.343491 4.010905 2.398599 12 C 2.714381 3.443439 3.048481 3.901783 2.120184 13 H 3.400894 4.164772 3.872532 4.831707 2.391077 14 C 3.045571 3.896466 2.708590 3.433139 2.901701 15 H 3.323955 3.983937 2.758023 3.137763 3.571801 16 H 3.882901 4.837933 3.401165 4.154738 3.583048 6 7 8 9 10 6 H 0.000000 7 H 1.853221 0.000000 8 C 3.917118 2.673123 0.000000 9 H 4.996703 3.729524 1.098841 0.000000 10 H 3.728956 2.096062 1.100872 1.852911 0.000000 11 H 2.540331 3.034815 3.581463 4.353155 3.803035 12 C 2.578433 2.364985 2.896065 3.677536 2.913755 13 H 2.609483 2.305374 3.557401 4.366143 3.236142 14 C 3.683306 2.922431 2.118294 2.573623 2.374950 15 H 4.339974 3.803227 2.404747 2.553629 3.051128 16 H 4.393217 3.269533 2.392715 2.595927 2.331951 11 12 13 14 15 11 H 0.000000 12 C 1.099669 0.000000 13 H 1.856685 1.098771 0.000000 14 C 2.155186 1.382939 2.154223 0.000000 15 H 2.482998 2.154426 3.101643 1.099775 0.000000 16 H 3.099781 2.155456 2.483473 1.100255 1.857255 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 1.261156 0.687577 -0.288530 2 1 0 1.855038 1.204228 -1.059541 3 6 0 1.249040 -0.709649 -0.284785 4 1 0 1.833301 -1.240877 -1.053130 5 6 0 0.396405 1.413786 0.508153 6 1 0 0.294200 2.498002 0.361769 7 1 0 0.097653 1.052945 1.505277 8 6 0 0.370853 -1.415326 0.516043 9 1 0 0.249169 -2.498476 0.376649 10 1 0 0.083201 -1.043059 1.511328 11 1 0 -1.299975 1.259861 -1.180598 12 6 0 -1.452850 0.701554 -0.245614 13 1 0 -1.988577 1.246897 0.543623 14 6 0 -1.459268 -0.681315 -0.257943 15 1 0 -1.300885 -1.223047 -1.201842 16 1 0 -2.015148 -1.236238 0.512524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758584 3.8579301 2.4535349 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 124.9942659127 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= 8.797376 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.429961 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071680 Diff=-0.358D+00 RMSDP= 0.245D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.026198 Diff=-0.455D-01 RMSDP= 0.254D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 3.038075 Diff= 0.119D-01 RMSDP= 0.137D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037963 Diff=-0.112D-03 RMSDP= 0.156D-03. It= 7 PL= 0.668D-04 DiagD=F ESCF= 3.037866 Diff=-0.968D-04 RMSDP= 0.425D-04. It= 8 PL= 0.377D-04 DiagD=F ESCF= 3.037893 Diff= 0.265D-04 RMSDP= 0.321D-04. 3-point extrapolation. It= 9 PL= 0.227D-04 DiagD=F ESCF= 3.037887 Diff=-0.510D-05 RMSDP= 0.615D-04. It= 10 PL= 0.741D-04 DiagD=F ESCF= 3.037882 Diff=-0.499D-05 RMSDP= 0.407D-04. It= 11 PL= 0.281D-04 DiagD=F ESCF= 3.037892 Diff= 0.907D-05 RMSDP= 0.307D-04. It= 12 PL= 0.176D-04 DiagD=F ESCF= 3.037887 Diff=-0.465D-05 RMSDP= 0.647D-04. 3-point extrapolation. It= 13 PL= 0.276D-05 DiagD=F ESCF= 3.037874 Diff=-0.131D-04 RMSDP= 0.747D-05. It= 14 PL= 0.211D-05 DiagD=F ESCF= 3.037882 Diff= 0.820D-05 RMSDP= 0.546D-05. It= 15 PL= 0.136D-05 DiagD=F ESCF= 3.037881 Diff=-0.111D-05 RMSDP= 0.116D-04. It= 16 PL= 0.711D-06 DiagD=F ESCF= 3.037880 Diff=-0.421D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.468D-06 DiagD=F ESCF= 3.037881 Diff= 0.234D-06 RMSDP= 0.101D-05. It= 18 PL= 0.428D-06 DiagD=F ESCF= 3.037881 Diff= 0.144D-07 RMSDP= 0.690D-06. It= 19 PL= 0.222D-06 DiagD=F ESCF= 3.037881 Diff=-0.230D-07 RMSDP= 0.523D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037881 Diff=-0.135D-08 RMSDP= 0.396D-06. 3-point extrapolation. It= 21 PL= 0.116D-06 DiagD=F ESCF= 3.037881 Diff=-0.778D-09 RMSDP= 0.105D-05. It= 22 PL= 0.467D-06 DiagD=F ESCF= 3.037881 Diff=-0.312D-09 RMSDP= 0.455D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037881 Diff= 0.647D-09 RMSDP= 0.344D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037881 Diff=-0.583D-09 RMSDP= 0.858D-06. It= 25 PL= 0.454D-07 DiagD=F ESCF= 3.037881 Diff=-0.220D-08 RMSDP= 0.534D-07. Energy= 0.111642244346 NIter= 26. Dipole moment= -0.214056 0.000228 0.049895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128737 -0.000131017 -0.000020533 2 1 -0.000002947 0.000063309 -0.000004850 3 6 -0.000020011 -0.000077785 -0.000101898 4 1 0.000011271 0.000064856 -0.000007633 5 6 0.000212088 -0.000221470 -0.000657769 6 1 -0.000003699 -0.000012292 -0.000023340 7 1 0.000067009 0.000132245 0.000645048 8 6 -0.000150647 0.000217182 0.000057934 9 1 0.000026927 -0.000059139 0.000008164 10 1 -0.000031343 0.000348348 -0.000113825 11 1 0.000116405 0.000005948 0.000046663 12 6 0.000434838 0.000189646 0.000766977 13 1 -0.000733151 -0.000035826 -0.000675038 14 6 0.000261533 -0.000107365 -0.000042043 15 1 -0.000056236 0.000014589 -0.000008722 16 1 -0.000003300 -0.000391229 0.000130864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766977 RMS 0.000262859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000841537 RMS 0.000119394 Search for a saddle point. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.07920 0.00132 0.00384 0.01018 0.01416 Eigenvalues --- 0.01660 0.01815 0.02097 0.02548 0.02737 Eigenvalues --- 0.03288 0.03775 0.03873 0.04330 0.04513 Eigenvalues --- 0.05607 0.06137 0.06277 0.07781 0.08447 Eigenvalues --- 0.09823 0.10294 0.11284 0.11961 0.12054 Eigenvalues --- 0.13211 0.17359 0.23328 0.25047 0.25801 Eigenvalues --- 0.27523 0.29656 0.36958 0.37658 0.39254 Eigenvalues --- 0.40259 0.41729 0.42065 0.47835 0.74344 Eigenvalues --- 0.78992 0.889661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00090 0.15801 -0.14020 0.00015 -0.13643 R6 R7 R8 R9 R10 1 -0.00347 -0.04237 0.47068 0.15112 0.06016 R11 R12 R13 R14 R15 1 -0.01892 -0.00069 -0.06291 0.45237 0.08101 R16 R17 R18 R19 R20 1 0.09308 -0.09227 -0.01617 -0.03052 -0.15177 R21 R22 A1 A2 A3 1 -0.01202 -0.03062 -0.04735 0.01055 0.03666 A4 A5 A6 A7 A8 1 -0.04719 0.02933 0.01461 0.03241 -0.06592 A9 A10 A11 A12 A13 1 -0.01644 -0.03307 0.11652 -0.02003 -0.06182 A14 A15 A16 A17 A18 1 0.03924 -0.02744 0.01397 0.00202 0.04140 A19 A20 A21 A22 A23 1 -0.00528 -0.04968 -0.00785 0.00444 -0.02170 A24 A25 A26 A27 A28 1 -0.01197 -0.16769 0.01350 0.19790 -0.00485 A29 A30 A31 A32 A33 1 0.01522 0.00037 -0.01027 -0.00081 0.18002 A34 D1 D2 D3 D4 1 -0.12412 0.04893 0.06878 0.04889 0.06874 D5 D6 D7 D8 D9 1 -0.00378 -0.26605 -0.02683 -0.09773 0.00192 D10 D11 D12 D13 D14 1 -0.26035 -0.02112 -0.09202 -0.03714 0.12135 D15 D16 D17 D18 D19 1 -0.05465 -0.00254 -0.01094 0.14755 -0.02845 D20 D21 D22 D23 D24 1 0.02365 -0.05371 -0.04133 -0.03150 -0.01912 D25 D26 D27 D28 D29 1 0.03451 0.03909 -0.01073 -0.00615 0.00946 D30 D31 D32 D33 D34 1 -0.01988 -0.00604 -0.11369 0.03984 0.01050 D35 D36 D37 D38 D39 1 0.02435 -0.08330 0.00941 -0.01993 -0.00609 D40 D41 D42 D43 D44 1 -0.11374 0.08015 0.05081 0.06465 -0.04300 RFO step: Lambda0=3.004066672D-07 Lambda=-2.87966765D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168575 RMS(Int)= 0.00012557 Iteration 2 RMS(Cart)= 0.00010244 RMS(Int)= 0.00004434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00001 0.00000 -0.00006 -0.00006 2.08214 R2 2.64048 -0.00003 0.00000 -0.00010 -0.00008 2.64041 R3 2.61157 -0.00011 0.00000 0.00004 0.00007 2.61163 R4 2.08206 0.00002 0.00000 0.00008 0.00008 2.08214 R5 2.61201 -0.00015 0.00000 -0.00006 -0.00006 2.61195 R6 2.07646 -0.00001 0.00000 0.00026 0.00026 2.07672 R7 2.08189 -0.00057 0.00000 -0.00461 -0.00456 2.07732 R8 4.00657 -0.00016 0.00000 -0.00553 -0.00550 4.00107 R9 4.51848 0.00015 0.00000 -0.02066 -0.02068 4.49780 R10 4.46917 -0.00005 0.00000 -0.01211 -0.01215 4.45702 R11 4.35653 0.00016 0.00000 -0.01688 -0.01685 4.33967 R12 2.07651 0.00001 0.00000 0.00015 0.00015 2.07666 R13 2.08035 -0.00003 0.00000 -0.00096 -0.00092 2.07943 R14 4.00300 -0.00013 0.00000 -0.00200 -0.00204 4.00096 R15 4.52158 -0.00009 0.00000 -0.00526 -0.00526 4.51632 R16 4.48800 -0.00011 0.00000 -0.00979 -0.00985 4.47815 R17 4.40675 -0.00021 0.00000 -0.03192 -0.03188 4.37487 R18 2.07807 0.00002 0.00000 -0.00057 -0.00057 2.07750 R19 2.07638 0.00084 0.00000 0.00656 0.00658 2.08296 R20 2.61338 0.00009 0.00000 0.00094 0.00092 2.61430 R21 2.07827 -0.00004 0.00000 -0.00036 -0.00036 2.07791 R22 2.07918 0.00005 0.00000 -0.00035 -0.00033 2.07885 A1 2.06624 -0.00002 0.00000 0.00053 0.00054 2.06677 A2 2.08777 -0.00002 0.00000 0.00022 0.00023 2.08800 A3 2.11588 0.00004 0.00000 -0.00128 -0.00130 2.11458 A4 2.06652 0.00003 0.00000 0.00044 0.00045 2.06697 A5 2.11482 -0.00002 0.00000 -0.00042 -0.00047 2.11435 A6 2.08840 -0.00001 0.00000 -0.00005 -0.00003 2.08837 A7 2.09428 -0.00003 0.00000 -0.00070 -0.00069 2.09360 A8 2.11687 -0.00004 0.00000 0.00083 0.00087 2.11774 A9 1.73584 -0.00007 0.00000 -0.00158 -0.00160 1.73425 A10 2.20932 0.00012 0.00000 0.00346 0.00339 2.21271 A11 2.00263 0.00002 0.00000 0.00089 0.00085 2.00347 A12 1.77519 0.00000 0.00000 0.00192 0.00196 1.77715 A13 1.54886 -0.00006 0.00000 -0.00632 -0.00631 1.54255 A14 2.09452 0.00001 0.00000 -0.00077 -0.00078 2.09374 A15 2.11435 0.00003 0.00000 -0.00059 -0.00055 2.11380 A16 1.73180 -0.00001 0.00000 0.00552 0.00553 1.73733 A17 2.20744 0.00000 0.00000 0.00481 0.00465 2.21209 A18 2.00323 -0.00004 0.00000 0.00022 0.00018 2.00341 A19 1.77168 0.00001 0.00000 0.00108 0.00108 1.77276 A20 1.53395 0.00003 0.00000 0.00993 0.00997 1.54392 A21 1.58127 0.00008 0.00000 0.00924 0.00932 1.59059 A22 1.92104 0.00000 0.00000 -0.00188 -0.00203 1.91901 A23 2.05205 -0.00004 0.00000 0.01182 0.01182 2.06386 A24 1.72968 0.00002 0.00000 -0.01176 -0.01183 1.71785 A25 2.01144 0.00010 0.00000 0.00484 0.00486 2.01630 A26 2.09525 -0.00003 0.00000 -0.00017 -0.00017 2.09509 A27 2.09490 -0.00007 0.00000 -0.00306 -0.00308 2.09182 A28 1.91689 -0.00003 0.00000 0.00163 0.00147 1.91836 A29 1.58928 0.00002 0.00000 -0.00207 -0.00197 1.58732 A30 1.71394 0.00000 0.00000 0.01053 0.01046 1.72439 A31 2.06102 0.00002 0.00000 -0.00352 -0.00354 2.05748 A32 2.09387 -0.00001 0.00000 -0.00007 -0.00008 2.09379 A33 2.09490 -0.00006 0.00000 -0.00030 -0.00024 2.09466 A34 2.01012 0.00008 0.00000 0.00137 0.00133 2.01146 D1 -0.00053 0.00001 0.00000 0.00051 0.00049 -0.00004 D2 -2.96601 0.00003 0.00000 0.00075 0.00076 -2.96525 D3 2.96587 0.00000 0.00000 -0.00291 -0.00296 2.96291 D4 0.00039 0.00001 0.00000 -0.00267 -0.00269 -0.00230 D5 0.01423 -0.00003 0.00000 -0.00738 -0.00738 0.00685 D6 -2.71521 0.00008 0.00000 -0.01049 -0.01050 -2.72571 D7 1.92528 -0.00008 0.00000 -0.00638 -0.00633 1.91895 D8 1.99316 -0.00004 0.00000 -0.01473 -0.01478 1.97838 D9 -2.95004 -0.00001 0.00000 -0.00395 -0.00391 -2.95396 D10 0.60370 0.00010 0.00000 -0.00705 -0.00703 0.59666 D11 -1.03899 -0.00007 0.00000 -0.00295 -0.00287 -1.04186 D12 -0.97112 -0.00002 0.00000 -0.01130 -0.01132 -0.98243 D13 2.95045 0.00004 0.00000 0.00059 0.00055 2.95100 D14 -0.60786 0.00003 0.00000 -0.00256 -0.00259 -0.61045 D15 1.04627 0.00003 0.00000 -0.00412 -0.00416 1.04211 D16 0.99625 -0.00003 0.00000 -0.01842 -0.01849 0.97776 D17 -0.01285 0.00005 0.00000 0.00078 0.00078 -0.01208 D18 2.71202 0.00004 0.00000 -0.00237 -0.00236 2.70965 D19 -1.91703 0.00005 0.00000 -0.00393 -0.00394 -1.92097 D20 -1.96706 -0.00001 0.00000 -0.01822 -0.01826 -1.98532 D21 -1.24888 0.00008 0.00000 0.02068 0.02064 -1.22824 D22 0.88875 0.00008 0.00000 0.02410 0.02407 0.91282 D23 0.90678 0.00003 0.00000 0.02001 0.01999 0.92677 D24 3.04441 0.00003 0.00000 0.02343 0.02342 3.06783 D25 -0.91979 0.00003 0.00000 0.02394 0.02394 -0.89585 D26 1.21882 0.00002 0.00000 0.02336 0.02336 1.24218 D27 -3.07311 0.00003 0.00000 0.02247 0.02247 -3.05065 D28 -0.93451 0.00002 0.00000 0.02189 0.02189 -0.91262 D29 0.01774 -0.00008 0.00000 -0.02799 -0.02798 -0.01024 D30 0.46943 -0.00007 0.00000 -0.02209 -0.02215 0.44728 D31 -1.78578 -0.00009 0.00000 -0.02645 -0.02646 -1.81223 D32 1.80589 -0.00013 0.00000 -0.02931 -0.02936 1.77653 D33 -0.44321 0.00006 0.00000 -0.02308 -0.02300 -0.46621 D34 0.00848 0.00008 0.00000 -0.01719 -0.01717 -0.00869 D35 -2.24673 0.00005 0.00000 -0.02154 -0.02148 -2.26821 D36 1.34494 0.00001 0.00000 -0.02441 -0.02439 1.32056 D37 1.81467 0.00000 0.00000 -0.01769 -0.01767 1.79700 D38 2.26636 0.00001 0.00000 -0.01179 -0.01184 2.25452 D39 0.01115 -0.00001 0.00000 -0.01615 -0.01615 -0.00500 D40 -2.68037 -0.00005 0.00000 -0.01901 -0.01905 -2.69942 D41 -1.76980 0.00002 0.00000 -0.01234 -0.01230 -1.78210 D42 -1.31811 0.00004 0.00000 -0.00645 -0.00647 -1.32459 D43 2.70986 0.00002 0.00000 -0.01080 -0.01078 2.69908 D44 0.01835 -0.00002 0.00000 -0.01367 -0.01369 0.00466 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.049174 0.001800 NO RMS Displacement 0.011682 0.001200 NO Predicted change in Energy=-1.445176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137719 -0.192891 0.174862 2 1 0 0.045530 0.024642 1.251055 3 6 0 1.411781 -0.183386 -0.398693 4 1 0 2.275962 0.041293 0.246842 5 6 0 -0.998730 -0.258692 -0.608799 6 1 0 -1.986492 -0.087953 -0.158387 7 1 0 -1.012976 -0.828942 -1.548487 8 6 0 1.579088 -0.242194 -1.769451 9 1 0 2.567982 -0.053993 -2.210239 10 1 0 0.897227 -0.831621 -2.400711 11 1 0 -0.936395 2.131042 -0.871267 12 6 0 -0.732189 1.504071 -1.750934 13 1 0 -1.612567 1.235084 -2.357188 14 6 0 0.525591 1.507632 -2.326996 15 1 0 1.320035 2.141595 -1.907434 16 1 0 0.645212 1.246702 -3.388969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101821 0.000000 3 C 1.397244 2.152112 0.000000 4 H 2.152233 2.446129 1.101819 0.000000 5 C 1.382017 2.151700 2.420822 3.397900 0.000000 6 H 2.152752 2.475544 3.408095 4.283623 1.098952 7 H 2.167623 3.112310 2.760111 3.846768 1.099273 8 C 2.420811 3.398008 1.382182 2.152077 2.827106 9 H 3.407958 4.283632 2.152961 2.476207 3.915092 10 H 2.760145 3.846292 2.166345 3.110052 2.670926 11 H 2.765641 3.147276 3.330741 3.992049 2.404912 12 C 2.710186 3.435912 3.045107 3.896127 2.117274 13 H 3.393213 4.151370 3.872266 4.829779 2.380131 14 C 3.049839 3.902841 2.713527 3.440726 2.897526 15 H 3.344197 4.010225 2.773131 3.156893 3.581132 16 H 3.876967 4.835584 3.402137 4.163110 3.563440 6 7 8 9 10 6 H 0.000000 7 H 1.851803 0.000000 8 C 3.915696 2.666813 0.000000 9 H 4.995446 3.723133 1.098920 0.000000 10 H 3.727853 2.091689 1.100385 1.852676 0.000000 11 H 2.556333 3.037432 3.573043 4.341414 3.805093 12 C 2.577600 2.358554 2.896858 3.678268 2.921072 13 H 2.593255 2.296456 3.565732 4.377248 3.251496 14 C 3.682298 2.903936 2.117216 2.573648 2.369736 15 H 4.354673 3.794189 2.401791 2.543555 3.043370 16 H 4.375366 3.231913 2.389932 2.603508 2.315079 11 12 13 14 15 11 H 0.000000 12 C 1.099366 0.000000 13 H 1.862232 1.102254 0.000000 14 C 2.155270 1.383427 2.155670 0.000000 15 H 2.482989 2.154659 3.102289 1.099583 0.000000 16 H 3.101993 2.155605 2.482393 1.100082 1.857732 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 -1.262491 -0.688242 -0.284349 2 1 0 -1.856652 -1.208541 -1.052640 3 6 0 -1.249622 0.708940 -0.286895 4 1 0 -1.834032 1.237479 -1.057036 5 6 0 -0.394463 -1.409836 0.513022 6 1 0 -0.295559 -2.495457 0.373949 7 1 0 -0.087178 -1.041984 1.502295 8 6 0 -0.370036 1.417163 0.510085 9 1 0 -0.248489 2.499760 0.365745 10 1 0 -0.084069 1.049698 1.507100 11 1 0 1.286990 -1.247599 -1.198700 12 6 0 1.447506 -0.704303 -0.256538 13 1 0 1.981112 -1.263542 0.529261 14 6 0 1.463473 0.679011 -0.248848 15 1 0 1.320203 1.235138 -1.186547 16 1 0 2.011477 1.218651 0.537702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799458 3.8595113 2.4547908 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 125.0252343320 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= 100.632265 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.931586 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.999005 Diff=-0.139D+02 RMSDP= 0.425D-01. It= 4 PL= 0.603D-02 DiagD=F ESCF= -1.004146 Diff=-0.700D+01 RMSDP= 0.725D-02. It= 5 PL= 0.494D-02 DiagD=F ESCF= 3.116420 Diff= 0.412D+01 RMSDP= 0.340D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050700 Diff=-0.657D-01 RMSDP= 0.176D-02. It= 7 PL= 0.500D-03 DiagD=F ESCF= 3.037055 Diff=-0.136D-01 RMSDP= 0.548D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.039473 Diff= 0.242D-02 RMSDP= 0.369D-03. It= 9 PL= 0.112D-03 DiagD=F ESCF= 3.038838 Diff=-0.635D-03 RMSDP= 0.656D-03. It= 10 PL= 0.675D-04 DiagD=F ESCF= 3.037471 Diff=-0.137D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.038123 Diff= 0.652D-03 RMSDP= 0.718D-04. It= 12 PL= 0.189D-04 DiagD=F ESCF= 3.038098 Diff=-0.248D-04 RMSDP= 0.120D-03. It= 13 PL= 0.157D-04 DiagD=F ESCF= 3.038051 Diff=-0.470D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.038071 Diff= 0.200D-04 RMSDP= 0.158D-04. It= 15 PL= 0.623D-05 DiagD=F ESCF= 3.038072 Diff= 0.892D-06 RMSDP= 0.587D-04. It= 16 PL= 0.284D-05 DiagD=F ESCF= 3.038060 Diff=-0.121D-04 RMSDP= 0.296D-05. It= 17 PL= 0.517D-05 DiagD=F ESCF= 3.038069 Diff= 0.886D-05 RMSDP= 0.501D-05. It= 18 PL= 0.183D-05 DiagD=F ESCF= 3.038069 Diff=-0.110D-06 RMSDP= 0.601D-05. It= 19 PL= 0.849D-06 DiagD=F ESCF= 3.038069 Diff=-0.126D-06 RMSDP= 0.204D-05. It= 20 PL= 0.523D-06 DiagD=F ESCF= 3.038069 Diff= 0.265D-07 RMSDP= 0.131D-05. 3-point extrapolation. It= 21 PL= 0.361D-06 DiagD=F ESCF= 3.038069 Diff=-0.812D-08 RMSDP= 0.289D-05. It= 22 PL= 0.141D-05 DiagD=F ESCF= 3.038069 Diff=-0.630D-08 RMSDP= 0.142D-05. It= 23 PL= 0.511D-06 DiagD=F ESCF= 3.038069 Diff= 0.121D-07 RMSDP= 0.124D-05. It= 24 PL= 0.332D-06 DiagD=F ESCF= 3.038069 Diff=-0.710D-08 RMSDP= 0.279D-05. It= 25 PL= 0.243D-06 DiagD=F ESCF= 3.038069 Diff=-0.230D-07 RMSDP= 0.328D-06. It= 26 PL= 0.125D-06 DiagD=F ESCF= 3.038069 Diff= 0.145D-07 RMSDP= 0.135D-06. It= 27 PL= 0.495D-07 DiagD=F ESCF= 3.038069 Diff=-0.959D-10 RMSDP= 0.152D-06. It= 28 PL= 0.335D-07 DiagD=F ESCF= 3.038069 Diff=-0.887D-10 RMSDP= 0.539D-07. Energy= 0.111649153921 NIter= 29. Dipole moment= 0.215548 -0.003318 0.049731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214542 0.000088777 0.000021923 2 1 0.000008437 -0.000145777 0.000024038 3 6 -0.000049313 0.000116917 0.000219726 4 1 -0.000029352 0.000032279 -0.000004471 5 6 0.000013667 0.000802299 0.000704894 6 1 0.000009392 0.000030546 -0.000048597 7 1 -0.000066112 -0.001137603 -0.000521657 8 6 0.000155272 0.000224348 0.000012231 9 1 -0.000022327 -0.000019170 -0.000042084 10 1 -0.000153261 -0.000027850 -0.000321205 11 1 -0.000168561 0.000033734 -0.000130591 12 6 -0.000808069 -0.000882843 -0.000938339 13 1 0.000840512 0.001042774 0.000631421 14 6 0.000097717 -0.000226161 0.000455856 15 1 0.000043576 0.000047757 0.000028578 16 1 -0.000086121 0.000019971 -0.000091723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137603 RMS 0.000405785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001233183 RMS 0.000181986 Search for a saddle point. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.07609 0.00162 0.00692 0.01016 0.01356 Eigenvalues --- 0.01621 0.01832 0.02103 0.02538 0.02685 Eigenvalues --- 0.03278 0.03775 0.03870 0.04328 0.04480 Eigenvalues --- 0.05610 0.06152 0.06277 0.07827 0.08451 Eigenvalues --- 0.09821 0.10300 0.11310 0.11933 0.12049 Eigenvalues --- 0.13099 0.17366 0.23434 0.25132 0.25717 Eigenvalues --- 0.27868 0.29547 0.36959 0.37665 0.39278 Eigenvalues --- 0.40259 0.41731 0.42068 0.48041 0.74341 Eigenvalues --- 0.78987 0.890071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00116 0.15740 -0.14053 0.00015 -0.13773 R6 R7 R8 R9 R10 1 -0.00391 -0.03470 0.47691 0.16906 0.07444 R11 R12 R13 R14 R15 1 0.01557 -0.00061 -0.06150 0.45594 0.09779 R16 R17 R18 R19 R20 1 0.10650 -0.06388 -0.01588 -0.03835 -0.15306 R21 R22 A1 A2 A3 1 -0.01189 -0.03067 -0.04970 0.00936 0.04070 A4 A5 A6 A7 A8 1 -0.04839 0.02983 0.01494 0.03271 -0.06458 A9 A10 A11 A12 A13 1 -0.01711 -0.03944 0.11417 -0.02182 -0.06273 A14 A15 A16 A17 A18 1 0.04091 -0.02711 0.01101 -0.00159 0.04022 A19 A20 A21 A22 A23 1 -0.00868 -0.05360 -0.01391 0.00551 -0.02870 A24 A25 A26 A27 A28 1 -0.00802 -0.17389 0.01364 0.20156 -0.00385 A29 A30 A31 A32 A33 1 0.01429 0.00196 -0.01257 -0.00057 0.17997 A34 D1 D2 D3 D4 1 -0.12821 0.03732 0.05940 0.04032 0.06240 D5 D6 D7 D8 D9 1 0.00753 -0.25389 -0.01802 -0.09323 0.01038 D10 D11 D12 D13 D14 1 -0.25104 -0.01517 -0.09038 -0.03839 0.12080 D15 D16 D17 D18 D19 1 -0.05080 0.00377 -0.00978 0.14940 -0.02219 D20 D21 D22 D23 D24 1 0.03238 -0.05470 -0.04453 -0.03301 -0.02284 D25 D26 D27 D28 D29 1 0.03533 0.04003 -0.00964 -0.00494 0.01070 D30 D31 D32 D33 D34 1 -0.01990 -0.00442 -0.10223 0.04008 0.00947 D35 D36 D37 D38 D39 1 0.02496 -0.07285 0.00388 -0.02673 -0.01125 D40 D41 D42 D43 D44 1 -0.10905 0.06833 0.03772 0.05320 -0.04460 RFO step: Lambda0=1.236597870D-06 Lambda=-2.81283418D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555183 RMS(Int)= 0.00002916 Iteration 2 RMS(Cart)= 0.00002495 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 -0.00001 0.00000 0.00002 0.00002 2.08217 R2 2.64041 -0.00007 0.00000 0.00049 0.00050 2.64091 R3 2.61163 0.00014 0.00000 -0.00022 -0.00022 2.61142 R4 2.08214 -0.00002 0.00000 -0.00006 -0.00006 2.08208 R5 2.61195 0.00022 0.00000 -0.00021 -0.00021 2.61174 R6 2.07672 -0.00002 0.00000 -0.00015 -0.00015 2.07657 R7 2.07732 0.00084 0.00000 0.00263 0.00264 2.07996 R8 4.00107 -0.00012 0.00000 0.00374 0.00376 4.00483 R9 4.49780 -0.00012 0.00000 0.01301 0.01299 4.51079 R10 4.45702 0.00027 0.00000 0.00916 0.00916 4.46618 R11 4.33967 0.00037 0.00000 0.01568 0.01568 4.35535 R12 2.07666 -0.00001 0.00000 -0.00009 -0.00009 2.07657 R13 2.07943 0.00030 0.00000 0.00089 0.00090 2.08033 R14 4.00096 -0.00017 0.00000 0.00232 0.00231 4.00327 R15 4.51632 0.00000 0.00000 0.00630 0.00630 4.52261 R16 4.47815 -0.00004 0.00000 0.00751 0.00750 4.48565 R17 4.37487 -0.00008 0.00000 0.02116 0.02117 4.39604 R18 2.07750 -0.00005 0.00000 0.00029 0.00029 2.07779 R19 2.08296 -0.00123 0.00000 -0.00432 -0.00431 2.07865 R20 2.61430 -0.00008 0.00000 -0.00076 -0.00077 2.61353 R21 2.07791 0.00007 0.00000 0.00022 0.00022 2.07813 R22 2.07885 0.00010 0.00000 0.00047 0.00048 2.07933 A1 2.06677 0.00001 0.00000 -0.00047 -0.00047 2.06631 A2 2.08800 0.00003 0.00000 -0.00012 -0.00012 2.08788 A3 2.11458 -0.00003 0.00000 0.00069 0.00068 2.11526 A4 2.06697 -0.00004 0.00000 -0.00044 -0.00044 2.06653 A5 2.11435 0.00003 0.00000 0.00008 0.00007 2.11442 A6 2.08837 0.00000 0.00000 0.00014 0.00015 2.08852 A7 2.09360 0.00005 0.00000 0.00058 0.00058 2.09418 A8 2.11774 0.00007 0.00000 -0.00013 -0.00012 2.11762 A9 1.73425 0.00006 0.00000 -0.00014 -0.00014 1.73410 A10 2.21271 -0.00022 0.00000 -0.00297 -0.00297 2.20973 A11 2.00347 -0.00013 0.00000 -0.00090 -0.00091 2.00256 A12 1.77715 -0.00004 0.00000 -0.00123 -0.00122 1.77593 A13 1.54255 0.00005 0.00000 0.00200 0.00199 1.54454 A14 2.09374 -0.00001 0.00000 0.00064 0.00063 2.09437 A15 2.11380 0.00011 0.00000 0.00054 0.00055 2.11435 A16 1.73733 -0.00007 0.00000 -0.00380 -0.00379 1.73354 A17 2.21209 -0.00004 0.00000 -0.00357 -0.00362 2.20848 A18 2.00341 -0.00008 0.00000 -0.00039 -0.00040 2.00301 A19 1.77276 0.00003 0.00000 -0.00062 -0.00063 1.77214 A20 1.54392 0.00002 0.00000 -0.00512 -0.00511 1.53881 A21 1.59059 -0.00010 0.00000 -0.00511 -0.00510 1.58550 A22 1.91901 -0.00004 0.00000 0.00086 0.00083 1.91984 A23 2.06386 0.00006 0.00000 -0.00638 -0.00638 2.05748 A24 1.71785 -0.00004 0.00000 0.00535 0.00534 1.72319 A25 2.01630 -0.00018 0.00000 -0.00360 -0.00359 2.01271 A26 2.09509 0.00003 0.00000 -0.00005 -0.00005 2.09503 A27 2.09182 0.00008 0.00000 0.00253 0.00252 2.09434 A28 1.91836 0.00012 0.00000 -0.00059 -0.00062 1.91774 A29 1.58732 -0.00008 0.00000 0.00016 0.00018 1.58750 A30 1.72439 0.00008 0.00000 -0.00480 -0.00482 1.71958 A31 2.05748 -0.00001 0.00000 0.00079 0.00078 2.05826 A32 2.09379 0.00004 0.00000 0.00018 0.00018 2.09397 A33 2.09466 -0.00012 0.00000 0.00041 0.00043 2.09509 A34 2.01146 0.00004 0.00000 -0.00142 -0.00143 2.01003 D1 -0.00004 -0.00005 0.00000 -0.00195 -0.00196 -0.00199 D2 -2.96525 -0.00003 0.00000 -0.00054 -0.00054 -2.96579 D3 2.96291 -0.00005 0.00000 -0.00136 -0.00137 2.96154 D4 -0.00230 -0.00003 0.00000 0.00005 0.00005 -0.00226 D5 0.00685 0.00005 0.00000 0.00296 0.00296 0.00981 D6 -2.72571 0.00011 0.00000 0.00446 0.00446 -2.72126 D7 1.91895 0.00006 0.00000 0.00158 0.00159 1.92055 D8 1.97838 -0.00003 0.00000 0.00389 0.00388 1.98226 D9 -2.95396 0.00005 0.00000 0.00239 0.00240 -2.95156 D10 0.59666 0.00012 0.00000 0.00390 0.00390 0.60056 D11 -1.04186 0.00006 0.00000 0.00102 0.00104 -1.04082 D12 -0.98243 -0.00003 0.00000 0.00333 0.00332 -0.97911 D13 2.95100 -0.00004 0.00000 0.00051 0.00050 2.95151 D14 -0.61045 0.00000 0.00000 0.00257 0.00257 -0.60788 D15 1.04211 -0.00003 0.00000 0.00357 0.00356 1.04567 D16 0.97776 -0.00003 0.00000 0.01123 0.01121 0.98897 D17 -0.01208 -0.00002 0.00000 0.00200 0.00200 -0.01008 D18 2.70965 0.00002 0.00000 0.00406 0.00406 2.71372 D19 -1.92097 -0.00001 0.00000 0.00506 0.00506 -1.91591 D20 -1.98532 -0.00001 0.00000 0.01272 0.01270 -1.97262 D21 -1.22824 -0.00009 0.00000 -0.00823 -0.00824 -1.23648 D22 0.91282 -0.00011 0.00000 -0.01033 -0.01034 0.90248 D23 0.92677 -0.00003 0.00000 -0.00807 -0.00808 0.91869 D24 3.06783 -0.00005 0.00000 -0.01018 -0.01018 3.05765 D25 -0.89585 -0.00008 0.00000 -0.01171 -0.01171 -0.90756 D26 1.24218 -0.00005 0.00000 -0.01159 -0.01159 1.23059 D27 -3.05065 -0.00005 0.00000 -0.01083 -0.01083 -3.06147 D28 -0.91262 -0.00002 0.00000 -0.01071 -0.01071 -0.92333 D29 -0.01024 0.00014 0.00000 0.01264 0.01264 0.00240 D30 0.44728 0.00023 0.00000 0.00972 0.00971 0.45699 D31 -1.81223 0.00015 0.00000 0.01275 0.01275 -1.79949 D32 1.77653 0.00024 0.00000 0.01519 0.01518 1.79171 D33 -0.46621 -0.00006 0.00000 0.01062 0.01064 -0.45557 D34 -0.00869 0.00003 0.00000 0.00771 0.00771 -0.00098 D35 -2.26821 -0.00005 0.00000 0.01073 0.01075 -2.25746 D36 1.32056 0.00004 0.00000 0.01318 0.01318 1.33374 D37 1.79700 0.00000 0.00000 0.00674 0.00674 1.80374 D38 2.25452 0.00009 0.00000 0.00382 0.00381 2.25833 D39 -0.00500 0.00001 0.00000 0.00685 0.00685 0.00185 D40 -2.69942 0.00010 0.00000 0.00929 0.00928 -2.69014 D41 -1.78210 -0.00024 0.00000 0.00295 0.00296 -1.77915 D42 -1.32459 -0.00015 0.00000 0.00004 0.00003 -1.32456 D43 2.69908 -0.00023 0.00000 0.00307 0.00306 2.70215 D44 0.00466 -0.00014 0.00000 0.00551 0.00550 0.01016 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.023963 0.001800 NO RMS Displacement 0.005559 0.001200 NO Predicted change in Energy=-1.350224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139134 -0.191305 0.175046 2 1 0 0.049226 0.028400 1.251004 3 6 0 1.412520 -0.183229 -0.400669 4 1 0 2.277277 0.044378 0.243013 5 6 0 -0.999003 -0.259006 -0.605797 6 1 0 -1.985755 -0.084980 -0.154623 7 1 0 -1.016387 -0.835332 -1.543358 8 6 0 1.577721 -0.245366 -1.771425 9 1 0 2.565745 -0.058838 -2.214755 10 1 0 0.893471 -0.834466 -2.401235 11 1 0 -0.944828 2.126933 -0.876119 12 6 0 -0.733398 1.501471 -1.755342 13 1 0 -1.609526 1.234829 -2.364638 14 6 0 0.527449 1.509565 -2.323629 15 1 0 1.319382 2.140629 -1.894753 16 1 0 0.653751 1.258708 -3.387516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397507 2.152064 0.000000 4 H 2.152166 2.445508 1.101787 0.000000 5 C 1.381903 2.151534 2.421417 3.398018 0.000000 6 H 2.152938 2.475842 3.408587 4.283490 1.098874 7 H 2.168620 3.112880 2.762348 3.848796 1.100670 8 C 2.420993 3.397988 1.382073 2.152043 2.828141 9 H 3.408393 4.283919 2.153209 2.476791 3.916151 10 H 2.760418 3.846575 2.166976 3.111163 2.671369 11 H 2.766614 3.149069 3.334665 3.996430 2.401815 12 C 2.711679 3.438103 3.046033 3.896242 2.119263 13 H 3.397303 4.156897 3.873090 4.829519 2.387007 14 C 3.047478 3.898788 2.710475 3.434577 2.899800 15 H 3.333913 3.996323 2.764286 3.143545 3.576949 16 H 3.880621 4.836835 3.402377 4.158266 3.573935 6 7 8 9 10 6 H 0.000000 7 H 1.852374 0.000000 8 C 3.916394 2.670107 0.000000 9 H 4.996097 3.726310 1.098874 0.000000 10 H 3.728129 2.093684 1.100862 1.852802 0.000000 11 H 2.548852 3.037325 3.576679 4.346684 3.804630 12 C 2.578279 2.363402 2.897062 3.678311 2.918987 13 H 2.601463 2.304752 3.563906 4.373663 3.247818 14 C 3.682846 2.913896 2.118439 2.574178 2.373705 15 H 4.348025 3.799427 2.403107 2.548230 3.047805 16 H 4.384529 3.251966 2.393263 2.601349 2.326283 11 12 13 14 15 11 H 0.000000 12 C 1.099517 0.000000 13 H 1.858322 1.099973 0.000000 14 C 2.155000 1.383022 2.154953 0.000000 15 H 2.482831 2.154499 3.101576 1.099698 0.000000 16 H 3.101030 2.155716 2.483803 1.100335 1.857200 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 -1.261698 -0.687629 -0.286635 2 1 0 -1.854645 -1.206005 -1.057181 3 6 0 -1.248419 0.709814 -0.286785 4 1 0 -1.829774 1.239377 -1.058489 5 6 0 -0.396356 -1.411566 0.511334 6 1 0 -0.295852 -2.496558 0.369153 7 1 0 -0.093851 -1.047252 1.504933 8 6 0 -0.370739 1.416458 0.513500 9 1 0 -0.248469 2.499313 0.372079 10 1 0 -0.085025 1.046407 1.510158 11 1 0 1.291254 -1.253263 -1.190320 12 6 0 1.449706 -0.703403 -0.251445 13 1 0 1.985557 -1.257285 0.533423 14 6 0 1.461672 0.679567 -0.252689 15 1 0 1.310876 1.229489 -1.192999 16 1 0 2.014930 1.226332 0.525573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765619 3.8589237 2.4546028 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 125.0069361181 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= 8.789944 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427905 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071156 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026145 Diff=-0.450D-01 RMSDP= 0.255D-03. It= 5 PL= 0.548D-03 DiagD=F ESCF= 3.037917 Diff= 0.118D-01 RMSDP= 0.142D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037799 Diff=-0.118D-03 RMSDP= 0.167D-03. It= 7 PL= 0.622D-04 DiagD=F ESCF= 3.037690 Diff=-0.110D-03 RMSDP= 0.474D-04. It= 8 PL= 0.351D-04 DiagD=F ESCF= 3.037718 Diff= 0.284D-04 RMSDP= 0.358D-04. 3-point extrapolation. It= 9 PL= 0.212D-04 DiagD=F ESCF= 3.037712 Diff=-0.634D-05 RMSDP= 0.699D-04. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.037706 Diff=-0.586D-05 RMSDP= 0.451D-04. It= 11 PL= 0.259D-04 DiagD=F ESCF= 3.037717 Diff= 0.107D-04 RMSDP= 0.340D-04. It= 12 PL= 0.164D-04 DiagD=F ESCF= 3.037711 Diff=-0.571D-05 RMSDP= 0.733D-04. 3-point extrapolation. It= 13 PL= 0.292D-05 DiagD=F ESCF= 3.037694 Diff=-0.167D-04 RMSDP= 0.786D-05. It= 14 PL= 0.209D-05 DiagD=F ESCF= 3.037705 Diff= 0.106D-04 RMSDP= 0.577D-05. It= 15 PL= 0.141D-05 DiagD=F ESCF= 3.037703 Diff=-0.132D-05 RMSDP= 0.125D-04. It= 16 PL= 0.714D-06 DiagD=F ESCF= 3.037703 Diff=-0.488D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.473D-06 DiagD=F ESCF= 3.037703 Diff= 0.278D-06 RMSDP= 0.101D-05. It= 18 PL= 0.433D-06 DiagD=F ESCF= 3.037703 Diff= 0.165D-07 RMSDP= 0.694D-06. It= 19 PL= 0.220D-06 DiagD=F ESCF= 3.037703 Diff=-0.251D-07 RMSDP= 0.526D-06. It= 20 PL= 0.157D-06 DiagD=F ESCF= 3.037703 Diff=-0.138D-08 RMSDP= 0.398D-06. 3-point extrapolation. It= 21 PL= 0.124D-06 DiagD=F ESCF= 3.037703 Diff=-0.772D-09 RMSDP= 0.107D-05. It= 22 PL= 0.511D-06 DiagD=F ESCF= 3.037703 Diff=-0.332D-09 RMSDP= 0.457D-06. It= 23 PL= 0.138D-06 DiagD=F ESCF= 3.037703 Diff= 0.650D-09 RMSDP= 0.345D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037703 Diff=-0.583D-09 RMSDP= 0.904D-06. It= 25 PL= 0.324D-07 DiagD=F ESCF= 3.037703 Diff=-0.241D-08 RMSDP= 0.432D-07. Energy= 0.111635720746 NIter= 26. Dipole moment= 0.215104 -0.001813 0.049583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075058 0.000042894 -0.000064409 2 1 0.000002908 -0.000054802 0.000015414 3 6 -0.000163578 0.000054669 0.000009247 4 1 0.000006765 -0.000031604 0.000004033 5 6 0.000109573 0.000087519 0.000003183 6 1 0.000005880 0.000019453 -0.000010892 7 1 0.000036227 -0.000350578 0.000139829 8 6 -0.000004564 0.000047710 -0.000005751 9 1 -0.000002409 -0.000013355 -0.000010227 10 1 -0.000018415 0.000293000 -0.000117969 11 1 0.000010078 0.000029011 0.000024673 12 6 0.000041235 -0.000093821 0.000020283 13 1 -0.000161420 0.000263591 -0.000218713 14 6 0.000131743 -0.000017018 -0.000009062 15 1 -0.000004599 -0.000005256 0.000055824 16 1 -0.000064483 -0.000271412 0.000164537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350578 RMS 0.000111251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000204475 RMS 0.000044595 Search for a saddle point. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.06622 0.00070 0.00701 0.00948 0.01120 Eigenvalues --- 0.01564 0.01946 0.02112 0.02552 0.02641 Eigenvalues --- 0.03272 0.03776 0.03856 0.04286 0.04420 Eigenvalues --- 0.05592 0.06133 0.06287 0.07912 0.08492 Eigenvalues --- 0.09840 0.10184 0.11293 0.11923 0.12049 Eigenvalues --- 0.13035 0.17374 0.23115 0.25070 0.25652 Eigenvalues --- 0.28224 0.29240 0.36966 0.37679 0.39306 Eigenvalues --- 0.40259 0.41735 0.42071 0.48318 0.74336 Eigenvalues --- 0.78989 0.890611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00187 0.15617 -0.14484 0.00082 -0.14221 R6 R7 R8 R9 R10 1 -0.00466 -0.03641 0.48332 0.20568 0.06619 R11 R12 R13 R14 R15 1 0.03748 -0.00033 -0.06386 0.46157 0.10625 R16 R17 R18 R19 R20 1 0.11290 -0.06191 -0.01602 -0.03039 -0.15432 R21 R22 A1 A2 A3 1 -0.01255 -0.03241 -0.05138 0.01176 0.04422 A4 A5 A6 A7 A8 1 -0.04881 0.03325 0.01523 0.03438 -0.06782 A9 A10 A11 A12 A13 1 -0.01330 -0.03695 0.11818 -0.02473 -0.06521 A14 A15 A16 A17 A18 1 0.04468 -0.03006 0.01155 -0.00373 0.04172 A19 A20 A21 A22 A23 1 -0.01738 -0.05533 -0.02597 0.00564 -0.03865 A24 A25 A26 A27 A28 1 -0.01060 -0.16844 0.01423 0.19510 -0.00227 A29 A30 A31 A32 A33 1 0.01106 0.00817 -0.01766 -0.00267 0.17704 A34 D1 D2 D3 D4 1 -0.12276 0.01066 0.01140 0.04109 0.04183 D5 D6 D7 D8 D9 1 0.05119 -0.21744 0.02524 -0.04932 0.02665 D10 D11 D12 D13 D14 1 -0.24198 0.00071 -0.07386 -0.04088 0.12605 D15 D16 D17 D18 D19 1 -0.04425 0.00210 -0.03375 0.13318 -0.03712 D20 D21 D22 D23 D24 1 0.00923 -0.04951 -0.04401 -0.02561 -0.02010 D25 D26 D27 D28 D29 1 0.04740 0.04878 0.00114 0.00252 -0.00008 D30 D31 D32 D33 D34 1 -0.02936 -0.01114 -0.11058 0.02960 0.00032 D35 D36 D37 D38 D39 1 0.01854 -0.08090 -0.02179 -0.05106 -0.03284 D40 D41 D42 D43 D44 1 -0.13229 0.04193 0.01265 0.03087 -0.06857 RFO step: Lambda0=1.754816267D-07 Lambda=-2.89836638D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576674 RMS(Int)= 0.00002651 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00004 0.00004 2.08221 R2 2.64091 -0.00013 0.00000 0.00004 0.00005 2.64095 R3 2.61142 -0.00004 0.00000 -0.00074 -0.00074 2.61068 R4 2.08208 0.00000 0.00000 0.00011 0.00011 2.08219 R5 2.61174 -0.00002 0.00000 -0.00086 -0.00086 2.61088 R6 2.07657 -0.00001 0.00000 -0.00008 -0.00008 2.07649 R7 2.07996 0.00001 0.00000 -0.00020 -0.00020 2.07977 R8 4.00483 -0.00007 0.00000 0.00067 0.00067 4.00549 R9 4.51079 0.00008 0.00000 0.00498 0.00498 4.51577 R10 4.46618 0.00009 0.00000 0.00371 0.00370 4.46988 R11 4.35535 0.00020 0.00000 0.00103 0.00104 4.35639 R12 2.07657 0.00000 0.00000 -0.00005 -0.00005 2.07652 R13 2.08033 -0.00002 0.00000 -0.00084 -0.00083 2.07950 R14 4.00327 -0.00006 0.00000 0.00273 0.00273 4.00600 R15 4.52261 -0.00005 0.00000 -0.00335 -0.00335 4.51926 R16 4.48565 -0.00010 0.00000 -0.00118 -0.00119 4.48446 R17 4.39604 -0.00018 0.00000 0.00000 0.00001 4.39604 R18 2.07779 0.00003 0.00000 0.00026 0.00026 2.07805 R19 2.07865 0.00011 0.00000 0.00111 0.00112 2.07976 R20 2.61353 -0.00002 0.00000 -0.00072 -0.00073 2.61280 R21 2.07813 0.00002 0.00000 -0.00006 -0.00006 2.07807 R22 2.07933 -0.00004 0.00000 -0.00044 -0.00044 2.07889 A1 2.06631 0.00000 0.00000 -0.00046 -0.00046 2.06585 A2 2.08788 0.00001 0.00000 0.00047 0.00048 2.08835 A3 2.11526 0.00000 0.00000 0.00007 0.00006 2.11532 A4 2.06653 -0.00001 0.00000 -0.00034 -0.00033 2.06620 A5 2.11442 0.00002 0.00000 0.00057 0.00056 2.11498 A6 2.08852 -0.00001 0.00000 -0.00009 -0.00008 2.08844 A7 2.09418 0.00000 0.00000 0.00054 0.00055 2.09472 A8 2.11762 -0.00002 0.00000 -0.00090 -0.00089 2.11673 A9 1.73410 0.00000 0.00000 -0.00014 -0.00014 1.73396 A10 2.20973 0.00002 0.00000 -0.00101 -0.00104 2.20870 A11 2.00256 0.00000 0.00000 0.00017 0.00016 2.00272 A12 1.77593 -0.00002 0.00000 -0.00116 -0.00116 1.77477 A13 1.54454 -0.00002 0.00000 0.00284 0.00285 1.54739 A14 2.09437 0.00001 0.00000 0.00060 0.00060 2.09497 A15 2.11435 0.00005 0.00000 0.00088 0.00088 2.11524 A16 1.73354 -0.00002 0.00000 -0.00242 -0.00242 1.73112 A17 2.20848 -0.00003 0.00000 -0.00163 -0.00165 2.20682 A18 2.00301 -0.00004 0.00000 -0.00020 -0.00021 2.00280 A19 1.77214 0.00000 0.00000 0.00103 0.00103 1.77317 A20 1.53881 0.00004 0.00000 -0.00283 -0.00282 1.53599 A21 1.58550 0.00000 0.00000 -0.00401 -0.00400 1.58150 A22 1.91984 -0.00001 0.00000 0.00137 0.00134 1.92119 A23 2.05748 0.00000 0.00000 -0.00527 -0.00527 2.05222 A24 1.72319 -0.00001 0.00000 0.00522 0.00520 1.72839 A25 2.01271 0.00002 0.00000 0.00152 0.00152 2.01423 A26 2.09503 -0.00001 0.00000 -0.00028 -0.00028 2.09475 A27 2.09434 -0.00002 0.00000 -0.00092 -0.00092 2.09342 A28 1.91774 0.00000 0.00000 -0.00134 -0.00137 1.91637 A29 1.58750 0.00000 0.00000 0.00011 0.00013 1.58763 A30 1.71958 0.00001 0.00000 -0.00532 -0.00533 1.71424 A31 2.05826 0.00000 0.00000 0.00115 0.00114 2.05940 A32 2.09397 0.00000 0.00000 0.00003 0.00003 2.09399 A33 2.09509 -0.00008 0.00000 0.00014 0.00015 2.09524 A34 2.01003 0.00008 0.00000 0.00178 0.00178 2.01180 D1 -0.00199 0.00000 0.00000 0.00577 0.00577 0.00378 D2 -2.96579 -0.00001 0.00000 0.00486 0.00486 -2.96093 D3 2.96154 0.00002 0.00000 0.00634 0.00633 2.96787 D4 -0.00226 0.00001 0.00000 0.00542 0.00542 0.00316 D5 0.00981 0.00001 0.00000 -0.00045 -0.00044 0.00937 D6 -2.72126 0.00009 0.00000 0.00003 0.00003 -2.72123 D7 1.92055 -0.00001 0.00000 -0.00174 -0.00174 1.91881 D8 1.98226 0.00000 0.00000 0.00361 0.00360 1.98586 D9 -2.95156 0.00000 0.00000 -0.00092 -0.00091 -2.95247 D10 0.60056 0.00007 0.00000 -0.00045 -0.00045 0.60012 D11 -1.04082 -0.00002 0.00000 -0.00222 -0.00221 -1.04303 D12 -0.97911 -0.00001 0.00000 0.00313 0.00313 -0.97598 D13 2.95151 -0.00001 0.00000 -0.00075 -0.00076 2.95075 D14 -0.60788 0.00003 0.00000 0.00276 0.00276 -0.60512 D15 1.04567 0.00000 0.00000 -0.00061 -0.00062 1.04506 D16 0.98897 -0.00004 0.00000 0.00454 0.00453 0.99350 D17 -0.01008 -0.00001 0.00000 -0.00166 -0.00166 -0.01174 D18 2.71372 0.00002 0.00000 0.00186 0.00186 2.71558 D19 -1.91591 0.00000 0.00000 -0.00151 -0.00152 -1.91743 D20 -1.97262 -0.00005 0.00000 0.00363 0.00363 -1.96899 D21 -1.23648 0.00001 0.00000 -0.00797 -0.00798 -1.24446 D22 0.90248 -0.00001 0.00000 -0.00971 -0.00971 0.89276 D23 0.91869 0.00000 0.00000 -0.00782 -0.00783 0.91087 D24 3.05765 -0.00001 0.00000 -0.00956 -0.00956 3.04808 D25 -0.90756 0.00000 0.00000 -0.01043 -0.01042 -0.91798 D26 1.23059 0.00000 0.00000 -0.01068 -0.01068 1.21991 D27 -3.06147 0.00000 0.00000 -0.01056 -0.01055 -3.07203 D28 -0.92333 0.00000 0.00000 -0.01081 -0.01081 -0.93414 D29 0.00240 0.00002 0.00000 0.01251 0.01251 0.01491 D30 0.45699 0.00003 0.00000 0.01019 0.01019 0.46718 D31 -1.79949 0.00002 0.00000 0.01326 0.01325 -1.78623 D32 1.79171 -0.00001 0.00000 0.00787 0.00786 1.79957 D33 -0.45557 0.00003 0.00000 0.01090 0.01091 -0.44466 D34 -0.00098 0.00004 0.00000 0.00859 0.00859 0.00761 D35 -2.25746 0.00003 0.00000 0.01165 0.01166 -2.24580 D36 1.33374 0.00000 0.00000 0.00626 0.00626 1.34000 D37 1.80374 0.00001 0.00000 0.00823 0.00823 1.81197 D38 2.25833 0.00002 0.00000 0.00591 0.00591 2.26424 D39 0.00185 0.00001 0.00000 0.00898 0.00897 0.01083 D40 -2.69014 -0.00002 0.00000 0.00359 0.00358 -2.68656 D41 -1.77915 -0.00003 0.00000 0.00941 0.00942 -1.76972 D42 -1.32456 -0.00001 0.00000 0.00710 0.00710 -1.31746 D43 2.70215 -0.00003 0.00000 0.01016 0.01017 2.71232 D44 0.01016 -0.00005 0.00000 0.00477 0.00477 0.01493 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.025188 0.001800 NO RMS Displacement 0.005767 0.001200 NO Predicted change in Energy=-1.362416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140553 -0.188192 0.174942 2 1 0 0.053364 0.036400 1.250139 3 6 0 1.412960 -0.184560 -0.403037 4 1 0 2.279561 0.039145 0.239633 5 6 0 -0.998759 -0.258204 -0.603287 6 1 0 -1.984762 -0.081653 -0.151559 7 1 0 -1.017521 -0.838928 -1.537980 8 6 0 1.576226 -0.247138 -1.773548 9 1 0 2.563928 -0.063425 -2.218702 10 1 0 0.888410 -0.831206 -2.403390 11 1 0 -0.953825 2.123607 -0.880496 12 6 0 -0.734987 1.499094 -1.758752 13 1 0 -1.606244 1.227287 -2.373790 14 6 0 0.528592 1.512944 -2.319876 15 1 0 1.317636 2.140988 -1.881424 16 1 0 0.661649 1.266231 -3.383669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101858 0.000000 3 C 1.397532 2.151817 0.000000 4 H 2.152028 2.444808 1.101847 0.000000 5 C 1.381512 2.151497 2.421139 3.397987 0.000000 6 H 2.152886 2.476419 3.408570 4.283933 1.098832 7 H 2.167647 3.112330 2.761074 3.847294 1.100565 8 C 2.421000 3.397379 1.381618 2.151636 2.828459 9 H 3.408496 4.283194 2.153146 2.476852 3.916662 10 H 2.760535 3.846858 2.166729 3.111010 2.670226 11 H 2.766953 3.148090 3.340251 4.006802 2.398310 12 C 2.711582 3.437207 3.047349 3.900320 2.119616 13 H 3.398664 4.159972 3.872050 4.831268 2.389644 14 C 3.044431 3.892432 2.708856 3.433521 2.901111 15 H 3.322536 3.979241 2.757334 3.137185 3.571476 16 H 3.879510 4.832666 3.399033 4.153517 3.579298 6 7 8 9 10 6 H 0.000000 7 H 1.852345 0.000000 8 C 3.916487 2.670811 0.000000 9 H 4.996398 3.727139 1.098849 0.000000 10 H 3.726619 2.093219 1.100422 1.852284 0.000000 11 H 2.541133 3.035285 3.580381 4.352986 3.800520 12 C 2.577552 2.365357 2.896765 3.679111 2.912263 13 H 2.606705 2.305302 3.558417 4.368103 3.234435 14 C 3.682566 2.921152 2.119882 2.576387 2.373075 15 H 4.340323 3.801423 2.404507 2.554689 3.048052 16 H 4.389398 3.264640 2.391490 2.596883 2.326286 11 12 13 14 15 11 H 0.000000 12 C 1.099655 0.000000 13 H 1.859829 1.100563 0.000000 14 C 2.154596 1.382636 2.154537 0.000000 15 H 2.482276 2.154144 3.102636 1.099669 0.000000 16 H 3.100116 2.155265 2.482884 1.100103 1.858026 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 1.255685 0.694927 -0.289181 2 1 0 1.842261 1.214799 -1.063617 3 6 0 1.252662 -0.702595 -0.284971 4 1 0 1.839774 -1.229988 -1.053881 5 6 0 0.388582 1.414849 0.509830 6 1 0 0.279831 2.498745 0.365698 7 1 0 0.093046 1.050514 1.505401 8 6 0 0.379687 -1.413589 0.515823 9 1 0 0.265035 -2.497618 0.377241 10 1 0 0.087311 -1.042693 1.509745 11 1 0 -1.303383 1.251664 -1.182067 12 6 0 -1.455564 0.693963 -0.246625 13 1 0 -1.994189 1.237112 0.544647 14 6 0 -1.456022 -0.688628 -0.257808 15 1 0 -1.293966 -1.230523 -1.200866 16 1 0 -2.005894 -1.245571 0.515290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757124 3.8601276 2.4553874 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 125.0186867954 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= 100.632409 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.896911 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.994682 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.598D-02 DiagD=F ESCF= -0.970655 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.489D-02 DiagD=F ESCF= 3.114936 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050390 Diff=-0.645D-01 RMSDP= 0.176D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036835 Diff=-0.136D-01 RMSDP= 0.554D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.039183 Diff= 0.235D-02 RMSDP= 0.374D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038531 Diff=-0.653D-03 RMSDP= 0.669D-03. It= 10 PL= 0.686D-04 DiagD=F ESCF= 3.037112 Diff=-0.142D-02 RMSDP= 0.131D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037796 Diff= 0.684D-03 RMSDP= 0.717D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037771 Diff=-0.248D-04 RMSDP= 0.118D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037725 Diff=-0.456D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037744 Diff= 0.189D-04 RMSDP= 0.160D-04. It= 15 PL= 0.624D-05 DiagD=F ESCF= 3.037745 Diff= 0.691D-06 RMSDP= 0.612D-04. It= 16 PL= 0.292D-05 DiagD=F ESCF= 3.037732 Diff=-0.128D-04 RMSDP= 0.339D-05. It= 17 PL= 0.556D-05 DiagD=F ESCF= 3.037742 Diff= 0.972D-05 RMSDP= 0.553D-05. It= 18 PL= 0.199D-05 DiagD=F ESCF= 3.037742 Diff=-0.134D-06 RMSDP= 0.674D-05. It= 19 PL= 0.906D-06 DiagD=F ESCF= 3.037742 Diff=-0.158D-06 RMSDP= 0.225D-05. It= 20 PL= 0.554D-06 DiagD=F ESCF= 3.037742 Diff= 0.348D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.385D-06 DiagD=F ESCF= 3.037742 Diff=-0.984D-08 RMSDP= 0.315D-05. It= 22 PL= 0.150D-05 DiagD=F ESCF= 3.037742 Diff=-0.778D-08 RMSDP= 0.157D-05. It= 23 PL= 0.569D-06 DiagD=F ESCF= 3.037742 Diff= 0.150D-07 RMSDP= 0.137D-05. It= 24 PL= 0.359D-06 DiagD=F ESCF= 3.037742 Diff=-0.862D-08 RMSDP= 0.308D-05. It= 25 PL= 0.268D-06 DiagD=F ESCF= 3.037742 Diff=-0.280D-07 RMSDP= 0.359D-06. It= 26 PL= 0.137D-06 DiagD=F ESCF= 3.037742 Diff= 0.177D-07 RMSDP= 0.147D-06. It= 27 PL= 0.513D-07 DiagD=F ESCF= 3.037742 Diff=-0.112D-09 RMSDP= 0.162D-06. It= 28 PL= 0.335D-07 DiagD=F ESCF= 3.037742 Diff=-0.103D-09 RMSDP= 0.586D-07. Energy= 0.111637133815 NIter= 29. Dipole moment= -0.213953 -0.000090 0.050198 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164286 -0.000064396 0.000169404 2 1 -0.000019830 -0.000080735 0.000016442 3 6 0.000282839 0.000019573 0.000047076 4 1 -0.000008403 0.000069550 -0.000017687 5 6 -0.000005258 -0.000255035 0.000224136 6 1 -0.000019019 0.000026745 0.000000472 7 1 -0.000012744 -0.000246406 -0.000015089 8 6 0.000308280 -0.000149653 0.000149728 9 1 0.000026837 -0.000002070 0.000020985 10 1 -0.000192128 0.000122097 -0.000268095 11 1 -0.000074455 -0.000030107 -0.000081569 12 6 -0.000121850 0.000255133 -0.000348941 13 1 0.000095708 0.000385811 0.000125381 14 6 -0.000125721 0.000138933 0.000028071 15 1 -0.000002406 0.000050900 -0.000086649 16 1 0.000032437 -0.000240341 0.000036333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385811 RMS 0.000150811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000323592 RMS 0.000080307 Search for a saddle point. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.07301 0.00187 0.00641 0.00940 0.01004 Eigenvalues --- 0.01561 0.01947 0.02334 0.02539 0.02614 Eigenvalues --- 0.03258 0.03772 0.03867 0.04348 0.04461 Eigenvalues --- 0.05575 0.06104 0.06304 0.08017 0.08467 Eigenvalues --- 0.09884 0.10185 0.11273 0.11898 0.12052 Eigenvalues --- 0.13182 0.17381 0.22721 0.25037 0.25621 Eigenvalues --- 0.28663 0.28825 0.36968 0.37688 0.39330 Eigenvalues --- 0.40260 0.41737 0.42074 0.48577 0.74358 Eigenvalues --- 0.78994 0.891261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00189 0.15799 -0.14448 0.00113 -0.14376 R6 R7 R8 R9 R10 1 -0.00396 -0.03170 0.46757 0.18525 0.08140 R11 R12 R13 R14 R15 1 0.02373 -0.00022 -0.05335 0.46256 0.06974 R16 R17 R18 R19 R20 1 0.07852 -0.13566 -0.01619 -0.03929 -0.15377 R21 R22 A1 A2 A3 1 -0.01255 -0.03218 -0.05056 0.01235 0.04277 A4 A5 A6 A7 A8 1 -0.04807 0.03356 0.01518 0.03419 -0.05754 A9 A10 A11 A12 A13 1 -0.02092 -0.04463 0.10365 -0.01893 -0.05366 A14 A15 A16 A17 A18 1 0.04455 -0.01288 -0.00738 -0.01833 0.03531 A19 A20 A21 A22 A23 1 -0.00391 -0.04944 -0.03725 0.00712 -0.05185 A24 A25 A26 A27 A28 1 0.00007 -0.15752 0.01342 0.19015 -0.00313 A29 A30 A31 A32 A33 1 -0.00062 -0.00111 -0.02149 0.00000 0.17344 A34 D1 D2 D3 D4 1 -0.10759 0.01413 0.00850 0.04444 0.03881 D5 D6 D7 D8 D9 1 0.04208 -0.21019 0.01797 -0.04807 0.01761 D10 D11 D12 D13 D14 1 -0.23466 -0.00650 -0.07253 -0.02395 0.17295 D15 D16 D17 D18 D19 1 -0.03087 0.02360 -0.02339 0.17352 -0.03030 D20 D21 D22 D23 D24 1 0.02417 -0.05442 -0.05441 -0.03149 -0.03147 D25 D26 D27 D28 D29 1 0.02069 0.01964 -0.02320 -0.02425 0.02100 D30 D31 D32 D33 D34 1 -0.00559 0.02390 -0.11774 0.04591 0.01933 D35 D36 D37 D38 D39 1 0.04881 -0.09282 -0.01436 -0.04095 -0.01147 D40 D41 D42 D43 D44 1 -0.15310 0.06559 0.03900 0.06849 -0.07315 RFO step: Lambda0=2.025693119D-06 Lambda=-6.89188447D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500753 RMS(Int)= 0.00002186 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 0.00000 0.00000 -0.00002 -0.00002 2.08219 R2 2.64095 0.00028 0.00000 -0.00029 -0.00028 2.64067 R3 2.61068 0.00011 0.00000 0.00061 0.00061 2.61129 R4 2.08219 0.00000 0.00000 -0.00004 -0.00004 2.08215 R5 2.61088 0.00012 0.00000 0.00075 0.00075 2.61163 R6 2.07649 0.00002 0.00000 0.00007 0.00007 2.07656 R7 2.07977 0.00005 0.00000 0.00052 0.00052 2.08029 R8 4.00549 0.00031 0.00000 -0.00133 -0.00133 4.00416 R9 4.51577 0.00013 0.00000 -0.00617 -0.00617 4.50960 R10 4.46988 0.00011 0.00000 -0.00112 -0.00113 4.46875 R11 4.35639 0.00011 0.00000 -0.00049 -0.00048 4.35591 R12 2.07652 0.00002 0.00000 0.00004 0.00004 2.07656 R13 2.07950 0.00021 0.00000 0.00099 0.00099 2.08049 R14 4.00600 0.00021 0.00000 -0.00218 -0.00218 4.00381 R15 4.51926 0.00006 0.00000 0.00239 0.00239 4.52165 R16 4.48446 0.00002 0.00000 -0.00087 -0.00089 4.48357 R17 4.39604 -0.00019 0.00000 -0.00447 -0.00446 4.39159 R18 2.07805 -0.00007 0.00000 -0.00015 -0.00015 2.07789 R19 2.07976 -0.00032 0.00000 -0.00094 -0.00094 2.07882 R20 2.61280 0.00005 0.00000 0.00064 0.00063 2.61344 R21 2.07807 -0.00001 0.00000 0.00007 0.00007 2.07814 R22 2.07889 0.00001 0.00000 0.00034 0.00034 2.07923 A1 2.06585 0.00003 0.00000 0.00033 0.00033 2.06618 A2 2.08835 -0.00002 0.00000 -0.00036 -0.00036 2.08800 A3 2.11532 -0.00001 0.00000 -0.00017 -0.00018 2.11514 A4 2.06620 0.00003 0.00000 0.00016 0.00016 2.06636 A5 2.11498 -0.00005 0.00000 -0.00017 -0.00018 2.11480 A6 2.08844 0.00002 0.00000 -0.00010 -0.00009 2.08835 A7 2.09472 -0.00002 0.00000 -0.00008 -0.00008 2.09464 A8 2.11673 0.00004 0.00000 0.00097 0.00098 2.11771 A9 1.73396 0.00010 0.00000 -0.00028 -0.00028 1.73367 A10 2.20870 0.00001 0.00000 0.00073 0.00071 2.20941 A11 2.00272 -0.00002 0.00000 -0.00102 -0.00103 2.00170 A12 1.77477 -0.00001 0.00000 0.00075 0.00076 1.77553 A13 1.54739 -0.00001 0.00000 -0.00287 -0.00286 1.54453 A14 2.09497 -0.00002 0.00000 -0.00063 -0.00063 2.09434 A15 2.11524 0.00005 0.00000 -0.00002 -0.00001 2.11523 A16 1.73112 0.00007 0.00000 0.00206 0.00206 1.73318 A17 2.20682 0.00007 0.00000 0.00138 0.00136 2.20818 A18 2.00280 0.00000 0.00000 -0.00019 -0.00019 2.00261 A19 1.77317 0.00000 0.00000 -0.00035 -0.00034 1.77282 A20 1.53599 0.00000 0.00000 0.00356 0.00356 1.53955 A21 1.58150 0.00003 0.00000 0.00334 0.00336 1.58485 A22 1.92119 -0.00007 0.00000 -0.00125 -0.00127 1.91992 A23 2.05222 0.00003 0.00000 0.00438 0.00438 2.05660 A24 1.72839 -0.00005 0.00000 -0.00467 -0.00468 1.72371 A25 2.01423 -0.00015 0.00000 -0.00032 -0.00032 2.01391 A26 2.09475 0.00002 0.00000 0.00015 0.00015 2.09490 A27 2.09342 0.00013 0.00000 0.00032 0.00033 2.09375 A28 1.91637 0.00007 0.00000 0.00142 0.00139 1.91776 A29 1.58763 -0.00003 0.00000 -0.00094 -0.00092 1.58671 A30 1.71424 0.00006 0.00000 0.00522 0.00521 1.71945 A31 2.05940 0.00001 0.00000 -0.00164 -0.00165 2.05776 A32 2.09399 0.00000 0.00000 0.00018 0.00017 2.09417 A33 2.09524 0.00004 0.00000 -0.00088 -0.00087 2.09436 A34 2.01180 -0.00003 0.00000 -0.00051 -0.00051 2.01129 D1 0.00378 -0.00004 0.00000 -0.00239 -0.00239 0.00139 D2 -2.96093 -0.00004 0.00000 -0.00171 -0.00170 -2.96263 D3 2.96787 -0.00006 0.00000 -0.00376 -0.00377 2.96410 D4 0.00316 -0.00005 0.00000 -0.00308 -0.00308 0.00009 D5 0.00937 0.00001 0.00000 -0.00150 -0.00149 0.00787 D6 -2.72123 0.00001 0.00000 -0.00088 -0.00088 -2.72212 D7 1.91881 0.00006 0.00000 -0.00080 -0.00080 1.91801 D8 1.98586 -0.00002 0.00000 -0.00538 -0.00538 1.98048 D9 -2.95247 0.00002 0.00000 -0.00018 -0.00017 -2.95264 D10 0.60012 0.00002 0.00000 0.00044 0.00044 0.60056 D11 -1.04303 0.00007 0.00000 0.00052 0.00053 -1.04250 D12 -0.97598 -0.00001 0.00000 -0.00406 -0.00406 -0.98004 D13 2.95075 0.00001 0.00000 0.00003 0.00002 2.95077 D14 -0.60512 0.00008 0.00000 -0.00236 -0.00236 -0.60748 D15 1.04506 -0.00003 0.00000 -0.00069 -0.00070 1.04436 D16 0.99350 -0.00003 0.00000 -0.00611 -0.00612 0.98738 D17 -0.01174 0.00001 0.00000 0.00070 0.00070 -0.01104 D18 2.71558 0.00008 0.00000 -0.00169 -0.00169 2.71389 D19 -1.91743 -0.00003 0.00000 -0.00002 -0.00003 -1.91746 D20 -1.96899 -0.00003 0.00000 -0.00544 -0.00544 -1.97443 D21 -1.24446 -0.00003 0.00000 0.00787 0.00786 -1.23660 D22 0.89276 0.00000 0.00000 0.00920 0.00919 0.90195 D23 0.91087 -0.00001 0.00000 0.00792 0.00792 0.91879 D24 3.04808 0.00001 0.00000 0.00926 0.00925 3.05734 D25 -0.91798 0.00002 0.00000 0.00978 0.00978 -0.90819 D26 1.21991 0.00003 0.00000 0.00991 0.00992 1.22983 D27 -3.07203 0.00002 0.00000 0.00984 0.00984 -3.06218 D28 -0.93414 0.00002 0.00000 0.00998 0.00998 -0.92416 D29 0.01491 -0.00002 0.00000 -0.01137 -0.01137 0.00354 D30 0.46718 0.00004 0.00000 -0.00880 -0.00881 0.45837 D31 -1.78623 -0.00003 0.00000 -0.01124 -0.01124 -1.79747 D32 1.79957 -0.00004 0.00000 -0.00801 -0.00802 1.79155 D33 -0.44466 -0.00002 0.00000 -0.00979 -0.00979 -0.45444 D34 0.00761 0.00004 0.00000 -0.00723 -0.00723 0.00039 D35 -2.24580 -0.00004 0.00000 -0.00966 -0.00965 -2.25545 D36 1.34000 -0.00005 0.00000 -0.00643 -0.00644 1.33356 D37 1.81197 -0.00001 0.00000 -0.00792 -0.00792 1.80405 D38 2.26424 0.00005 0.00000 -0.00535 -0.00536 2.25888 D39 0.01083 -0.00003 0.00000 -0.00779 -0.00779 0.00304 D40 -2.68656 -0.00004 0.00000 -0.00456 -0.00457 -2.69113 D41 -1.76972 -0.00004 0.00000 -0.00759 -0.00758 -1.77731 D42 -1.31746 0.00002 0.00000 -0.00503 -0.00503 -1.32248 D43 2.71232 -0.00005 0.00000 -0.00746 -0.00745 2.70487 D44 0.01493 -0.00006 0.00000 -0.00424 -0.00424 0.01070 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.021382 0.001800 NO RMS Displacement 0.005007 0.001200 NO Predicted change in Energy=-2.440053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139260 -0.190285 0.174834 2 1 0 0.049681 0.032064 1.250290 3 6 0 1.412438 -0.183691 -0.401055 4 1 0 2.277557 0.042265 0.242785 5 6 0 -0.998884 -0.258850 -0.605804 6 1 0 -1.985848 -0.084758 -0.155126 7 1 0 -1.016635 -0.836811 -1.542553 8 6 0 1.577823 -0.245424 -1.771750 9 1 0 2.566044 -0.059339 -2.214815 10 1 0 0.893129 -0.832798 -2.402835 11 1 0 -0.945579 2.126236 -0.875732 12 6 0 -0.733676 1.501301 -1.755287 13 1 0 -1.608949 1.233300 -2.365383 14 6 0 0.527401 1.510088 -2.322926 15 1 0 1.319410 2.140173 -1.892739 16 1 0 0.653607 1.258920 -3.386698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397381 2.151882 0.000000 4 H 2.151978 2.445118 1.101824 0.000000 5 C 1.381836 2.151559 2.421167 3.397917 0.000000 6 H 2.153159 2.476332 3.408609 4.283817 1.098870 7 H 2.168757 3.113189 2.762241 3.848623 1.100842 8 C 2.421093 3.397785 1.382015 2.151915 2.828256 9 H 3.408350 4.283385 2.153136 2.476559 3.916304 10 H 2.761434 3.847689 2.167520 3.111540 2.671788 11 H 2.765291 3.145802 3.334866 3.997827 2.400904 12 C 2.710876 3.435956 3.046136 3.897255 2.118910 13 H 3.396400 4.155372 3.872367 4.829703 2.386380 14 C 3.046428 3.896234 2.710307 3.435174 2.899517 15 H 3.331463 3.991862 2.762991 3.143203 3.575752 16 H 3.879337 4.834414 3.401619 4.158197 3.573195 6 7 8 9 10 6 H 0.000000 7 H 1.852002 0.000000 8 C 3.916508 2.670858 0.000000 9 H 4.996267 3.727196 1.098870 0.000000 10 H 3.728306 2.094588 1.100947 1.852629 0.000000 11 H 2.547534 3.037984 3.577035 4.347572 3.803785 12 C 2.577602 2.364760 2.897300 3.678983 2.917848 13 H 2.600878 2.305048 3.562940 4.373118 3.245083 14 C 3.682297 2.915641 2.118727 2.575045 2.372606 15 H 4.346763 3.800285 2.402600 2.548664 3.046387 16 H 4.383520 3.253101 2.392757 2.601641 2.323928 11 12 13 14 15 11 H 0.000000 12 C 1.099574 0.000000 13 H 1.859155 1.100067 0.000000 14 C 2.154920 1.382970 2.154625 0.000000 15 H 2.482876 2.154579 3.101790 1.099703 0.000000 16 H 3.100739 2.155181 2.482519 1.100283 1.857906 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 -1.258443 -0.692186 -0.287162 2 1 0 -1.847512 -1.212390 -1.059467 3 6 0 -1.251141 0.705176 -0.286239 4 1 0 -1.835736 1.232698 -1.056943 5 6 0 -0.391101 -1.412846 0.511485 6 1 0 -0.286081 -2.497468 0.369773 7 1 0 -0.091464 -1.047910 1.505915 8 6 0 -0.375962 1.415369 0.513544 9 1 0 -0.258270 2.498722 0.372088 10 1 0 -0.086744 1.046669 1.509786 11 1 0 1.295382 -1.249468 -1.189522 12 6 0 1.452186 -0.698297 -0.251074 13 1 0 1.989526 -1.248940 0.535186 14 6 0 1.458891 0.684655 -0.253511 15 1 0 1.304480 1.233388 -1.193935 16 1 0 2.009844 1.233474 0.524866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761857 3.8600083 2.4551641 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 125.0133459768 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= 100.628959 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.440D-01 DiagD=T ESCF= 19.902423 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.993330 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.597D-02 DiagD=F ESCF= -0.971329 Diff=-0.696D+01 RMSDP= 0.720D-02. It= 5 PL= 0.491D-02 DiagD=F ESCF= 3.114643 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050154 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036734 Diff=-0.134D-01 RMSDP= 0.547D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.039083 Diff= 0.235D-02 RMSDP= 0.369D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038446 Diff=-0.636D-03 RMSDP= 0.659D-03. It= 10 PL= 0.669D-04 DiagD=F ESCF= 3.037070 Diff=-0.138D-02 RMSDP= 0.129D-03. It= 11 PL= 0.295D-04 DiagD=F ESCF= 3.037730 Diff= 0.660D-03 RMSDP= 0.714D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037705 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037659 Diff=-0.459D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.589D-05 DiagD=F ESCF= 3.037679 Diff= 0.193D-04 RMSDP= 0.158D-04. It= 15 PL= 0.617D-05 DiagD=F ESCF= 3.037679 Diff= 0.791D-06 RMSDP= 0.597D-04. It= 16 PL= 0.284D-05 DiagD=F ESCF= 3.037667 Diff=-0.124D-04 RMSDP= 0.317D-05. It= 17 PL= 0.535D-05 DiagD=F ESCF= 3.037676 Diff= 0.922D-05 RMSDP= 0.525D-05. It= 18 PL= 0.187D-05 DiagD=F ESCF= 3.037676 Diff=-0.121D-06 RMSDP= 0.635D-05. It= 19 PL= 0.872D-06 DiagD=F ESCF= 3.037676 Diff=-0.140D-06 RMSDP= 0.214D-05. It= 20 PL= 0.527D-06 DiagD=F ESCF= 3.037676 Diff= 0.303D-07 RMSDP= 0.137D-05. 3-point extrapolation. It= 21 PL= 0.363D-06 DiagD=F ESCF= 3.037676 Diff=-0.891D-08 RMSDP= 0.298D-05. It= 22 PL= 0.143D-05 DiagD=F ESCF= 3.037676 Diff=-0.710D-08 RMSDP= 0.149D-05. It= 23 PL= 0.537D-06 DiagD=F ESCF= 3.037676 Diff= 0.137D-07 RMSDP= 0.130D-05. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037676 Diff=-0.783D-08 RMSDP= 0.292D-05. It= 25 PL= 0.245D-06 DiagD=F ESCF= 3.037676 Diff=-0.252D-07 RMSDP= 0.346D-06. It= 26 PL= 0.126D-06 DiagD=F ESCF= 3.037676 Diff= 0.158D-07 RMSDP= 0.143D-06. It= 27 PL= 0.384D-07 DiagD=F ESCF= 3.037676 Diff=-0.986D-10 RMSDP= 0.155D-06. It= 28 PL= 0.375D-07 DiagD=F ESCF= 3.037676 Diff=-0.928D-10 RMSDP= 0.586D-07. Energy= 0.111634721505 NIter= 29. Dipole moment= 0.214894 -0.001186 0.049810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074554 0.000036289 -0.000019897 2 1 -0.000009436 -0.000118739 0.000023675 3 6 0.000059506 0.000041062 -0.000046213 4 1 0.000004245 0.000007900 -0.000013576 5 6 -0.000002904 -0.000072271 -0.000039021 6 1 0.000018135 0.000055767 0.000035315 7 1 0.000097288 -0.000246587 0.000198178 8 6 -0.000031738 -0.000061128 -0.000031597 9 1 0.000009380 -0.000009063 -0.000001942 10 1 0.000008656 0.000269440 -0.000014397 11 1 -0.000047145 0.000028364 -0.000056921 12 6 0.000061155 -0.000119187 0.000000004 13 1 -0.000159662 0.000362735 -0.000143049 14 6 0.000080261 -0.000006427 0.000018231 15 1 -0.000034236 0.000027195 -0.000030897 16 1 0.000021048 -0.000195349 0.000122108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362735 RMS 0.000101486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203101 RMS 0.000040310 Search for a saddle point. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.07265 0.00151 0.00681 0.01114 0.01238 Eigenvalues --- 0.01599 0.02003 0.02312 0.02603 0.02722 Eigenvalues --- 0.03256 0.03774 0.03887 0.04335 0.04457 Eigenvalues --- 0.05566 0.06109 0.06333 0.08048 0.08484 Eigenvalues --- 0.09884 0.10160 0.11272 0.11847 0.12049 Eigenvalues --- 0.12986 0.17380 0.22126 0.24997 0.25674 Eigenvalues --- 0.28335 0.29111 0.36974 0.37697 0.39347 Eigenvalues --- 0.40260 0.41739 0.42075 0.48748 0.74346 Eigenvalues --- 0.78988 0.891561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00199 0.15568 -0.14407 0.00154 -0.14437 R6 R7 R8 R9 R10 1 -0.00370 -0.03410 0.45923 0.17343 0.10240 R11 R12 R13 R14 R15 1 0.03922 0.00000 -0.05944 0.46318 0.06955 R16 R17 R18 R19 R20 1 0.06417 -0.16186 -0.01629 -0.03253 -0.15196 R21 R22 A1 A2 A3 1 -0.01364 -0.03320 -0.05111 0.01230 0.04214 A4 A5 A6 A7 A8 1 -0.04745 0.03501 0.01357 0.03598 -0.06119 A9 A10 A11 A12 A13 1 -0.02108 -0.04265 0.10131 -0.02385 -0.05833 A14 A15 A16 A17 A18 1 0.04382 -0.01325 -0.00183 -0.01323 0.03583 A19 A20 A21 A22 A23 1 -0.00095 -0.04129 -0.03948 0.00568 -0.05580 A24 A25 A26 A27 A28 1 -0.00275 -0.14473 0.01122 0.18391 -0.00145 A29 A30 A31 A32 A33 1 -0.00655 0.00379 -0.02784 0.00014 0.16772 A34 D1 D2 D3 D4 1 -0.09913 0.04497 0.03653 0.06716 0.05872 D5 D6 D7 D8 D9 1 0.02616 -0.21362 -0.00335 -0.06732 0.01003 D10 D11 D12 D13 D14 1 -0.22976 -0.01949 -0.08346 -0.03454 0.15967 D15 D16 D17 D18 D19 1 -0.04860 -0.00364 -0.03702 0.15719 -0.05108 D20 D21 D22 D23 D24 1 -0.00612 -0.04427 -0.04800 -0.02112 -0.02484 D25 D26 D27 D28 D29 1 0.03107 0.02799 -0.01499 -0.01807 0.01507 D30 D31 D32 D33 D34 1 -0.00947 0.02424 -0.12529 0.04429 0.01974 D35 D36 D37 D38 D39 1 0.05346 -0.09608 -0.02519 -0.04974 -0.01602 D40 D41 D42 D43 D44 1 -0.16555 0.06933 0.04479 0.07850 -0.07103 RFO step: Lambda0=1.274911138D-07 Lambda=-1.06495275D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110926 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R2 2.64067 0.00007 0.00000 -0.00020 -0.00020 2.64047 R3 2.61129 -0.00003 0.00000 0.00027 0.00027 2.61156 R4 2.08215 0.00000 0.00000 0.00000 0.00000 2.08214 R5 2.61163 -0.00004 0.00000 0.00018 0.00018 2.61181 R6 2.07656 0.00001 0.00000 0.00006 0.00006 2.07662 R7 2.08029 -0.00008 0.00000 -0.00007 -0.00007 2.08022 R8 4.00416 0.00004 0.00000 -0.00091 -0.00091 4.00325 R9 4.50960 0.00009 0.00000 -0.00041 -0.00041 4.50919 R10 4.46875 0.00004 0.00000 0.00098 0.00098 4.46973 R11 4.35591 0.00020 0.00000 0.00292 0.00292 4.35883 R12 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R13 2.08049 -0.00008 0.00000 -0.00037 -0.00037 2.08012 R14 4.00381 0.00003 0.00000 -0.00008 -0.00008 4.00373 R15 4.52165 -0.00005 0.00000 0.00135 0.00135 4.52301 R16 4.48357 -0.00008 0.00000 0.00011 0.00010 4.48368 R17 4.39159 -0.00013 0.00000 0.00019 0.00019 4.39178 R18 2.07789 -0.00002 0.00000 -0.00007 -0.00007 2.07782 R19 2.07882 0.00003 0.00000 0.00037 0.00037 2.07920 R20 2.61344 0.00004 0.00000 0.00037 0.00037 2.61380 R21 2.07814 -0.00002 0.00000 -0.00008 -0.00008 2.07806 R22 2.07923 -0.00003 0.00000 -0.00004 -0.00004 2.07919 A1 2.06618 0.00001 0.00000 0.00015 0.00015 2.06633 A2 2.08800 -0.00001 0.00000 -0.00006 -0.00006 2.08793 A3 2.11514 0.00000 0.00000 -0.00014 -0.00014 2.11500 A4 2.06636 0.00002 0.00000 0.00021 0.00021 2.06658 A5 2.11480 -0.00001 0.00000 -0.00014 -0.00014 2.11466 A6 2.08835 -0.00001 0.00000 -0.00008 -0.00008 2.08827 A7 2.09464 -0.00002 0.00000 -0.00036 -0.00036 2.09428 A8 2.11771 -0.00006 0.00000 -0.00034 -0.00034 2.11737 A9 1.73367 0.00003 0.00000 0.00012 0.00012 1.73379 A10 2.20941 0.00003 0.00000 0.00038 0.00038 2.20978 A11 2.00170 0.00006 0.00000 0.00041 0.00041 2.00210 A12 1.77553 -0.00001 0.00000 -0.00029 -0.00029 1.77524 A13 1.54453 -0.00002 0.00000 -0.00091 -0.00091 1.54361 A14 2.09434 0.00000 0.00000 -0.00023 -0.00023 2.09411 A15 2.11523 0.00000 0.00000 -0.00036 -0.00036 2.11487 A16 1.73318 0.00002 0.00000 0.00074 0.00074 1.73392 A17 2.20818 0.00002 0.00000 0.00045 0.00045 2.20863 A18 2.00261 0.00000 0.00000 0.00022 0.00021 2.00282 A19 1.77282 0.00000 0.00000 -0.00003 -0.00003 1.77279 A20 1.53955 0.00001 0.00000 0.00092 0.00092 1.54047 A21 1.58485 0.00003 0.00000 0.00136 0.00136 1.58622 A22 1.91992 -0.00003 0.00000 -0.00028 -0.00028 1.91964 A23 2.05660 0.00001 0.00000 0.00145 0.00145 2.05805 A24 1.72371 -0.00003 0.00000 -0.00119 -0.00119 1.72252 A25 2.01391 -0.00007 0.00000 -0.00017 -0.00017 2.01374 A26 2.09490 -0.00001 0.00000 -0.00003 -0.00003 2.09487 A27 2.09375 0.00006 0.00000 -0.00030 -0.00030 2.09345 A28 1.91776 0.00002 0.00000 0.00012 0.00012 1.91787 A29 1.58671 0.00002 0.00000 -0.00023 -0.00023 1.58648 A30 1.71945 0.00002 0.00000 0.00100 0.00100 1.72045 A31 2.05776 0.00001 0.00000 -0.00055 -0.00055 2.05721 A32 2.09417 0.00000 0.00000 0.00001 0.00001 2.09418 A33 2.09436 0.00000 0.00000 -0.00019 -0.00019 2.09417 A34 2.01129 0.00001 0.00000 -0.00011 -0.00011 2.01118 D1 0.00139 -0.00003 0.00000 0.00009 0.00009 0.00148 D2 -2.96263 -0.00004 0.00000 0.00014 0.00014 -2.96249 D3 2.96410 -0.00001 0.00000 -0.00021 -0.00021 2.96390 D4 0.00009 -0.00001 0.00000 -0.00016 -0.00016 -0.00007 D5 0.00787 0.00003 0.00000 -0.00019 -0.00019 0.00769 D6 -2.72212 0.00008 0.00000 0.00057 0.00057 -2.72155 D7 1.91801 0.00004 0.00000 -0.00059 -0.00059 1.91742 D8 1.98048 0.00001 0.00000 -0.00164 -0.00164 1.97883 D9 -2.95264 0.00001 0.00000 0.00009 0.00009 -2.95255 D10 0.60056 0.00005 0.00000 0.00085 0.00085 0.60141 D11 -1.04250 0.00002 0.00000 -0.00032 -0.00031 -1.04281 D12 -0.98004 -0.00001 0.00000 -0.00136 -0.00136 -0.98140 D13 2.95077 0.00001 0.00000 -0.00026 -0.00026 2.95051 D14 -0.60748 0.00003 0.00000 -0.00124 -0.00124 -0.60872 D15 1.04436 -0.00001 0.00000 -0.00063 -0.00063 1.04372 D16 0.98738 -0.00001 0.00000 -0.00187 -0.00187 0.98551 D17 -0.01104 0.00000 0.00000 -0.00024 -0.00024 -0.01128 D18 2.71389 0.00002 0.00000 -0.00121 -0.00121 2.71267 D19 -1.91746 -0.00002 0.00000 -0.00061 -0.00061 -1.91807 D20 -1.97443 -0.00002 0.00000 -0.00185 -0.00185 -1.97628 D21 -1.23660 -0.00002 0.00000 0.00173 0.00173 -1.23487 D22 0.90195 -0.00002 0.00000 0.00223 0.00223 0.90418 D23 0.91879 -0.00002 0.00000 0.00129 0.00129 0.92007 D24 3.05734 -0.00002 0.00000 0.00178 0.00178 3.05912 D25 -0.90819 0.00000 0.00000 0.00232 0.00232 -0.90587 D26 1.22983 0.00000 0.00000 0.00226 0.00226 1.23209 D27 -3.06218 -0.00001 0.00000 0.00231 0.00231 -3.05987 D28 -0.92416 0.00000 0.00000 0.00225 0.00225 -0.92191 D29 0.00354 0.00001 0.00000 -0.00266 -0.00266 0.00088 D30 0.45837 0.00000 0.00000 -0.00230 -0.00230 0.45606 D31 -1.79747 -0.00002 0.00000 -0.00245 -0.00245 -1.79992 D32 1.79155 -0.00002 0.00000 -0.00169 -0.00169 1.78986 D33 -0.45444 0.00004 0.00000 -0.00202 -0.00202 -0.45646 D34 0.00039 0.00003 0.00000 -0.00167 -0.00167 -0.00128 D35 -2.25545 0.00001 0.00000 -0.00182 -0.00182 -2.25727 D36 1.33356 0.00001 0.00000 -0.00105 -0.00105 1.33251 D37 1.80405 0.00003 0.00000 -0.00114 -0.00114 1.80291 D38 2.25888 0.00002 0.00000 -0.00079 -0.00079 2.25809 D39 0.00304 0.00000 0.00000 -0.00094 -0.00094 0.00210 D40 -2.69113 0.00000 0.00000 -0.00017 -0.00017 -2.69130 D41 -1.77731 -0.00004 0.00000 -0.00248 -0.00248 -1.77979 D42 -1.32248 -0.00004 0.00000 -0.00213 -0.00212 -1.32461 D43 2.70487 -0.00006 0.00000 -0.00227 -0.00227 2.70259 D44 0.01070 -0.00007 0.00000 -0.00151 -0.00151 0.00919 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004890 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-4.686867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139069 -0.190757 0.174787 2 1 0 0.048841 0.031277 1.250252 3 6 0 1.412389 -0.183824 -0.400527 4 1 0 2.277357 0.041981 0.243564 5 6 0 -0.998762 -0.258948 -0.606596 6 1 0 -1.985826 -0.084978 -0.156017 7 1 0 -1.015859 -0.837132 -1.543177 8 6 0 1.578163 -0.245017 -1.771295 9 1 0 2.566545 -0.058399 -2.213815 10 1 0 0.894294 -0.833139 -2.402240 11 1 0 -0.944040 2.127171 -0.874904 12 6 0 -0.733589 1.501726 -1.754398 13 1 0 -1.609869 1.235022 -2.363971 14 6 0 0.526967 1.509599 -2.323682 15 1 0 1.319563 2.140122 -1.895327 16 1 0 0.651536 1.257687 -3.387449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397275 2.151884 0.000000 4 H 2.152016 2.445367 1.101822 0.000000 5 C 1.381980 2.151647 2.421107 3.397983 0.000000 6 H 2.153090 2.476081 3.408433 4.283749 1.098900 7 H 2.168654 3.113032 2.762037 3.848448 1.100806 8 C 2.420986 3.397781 1.382111 2.151952 2.827943 9 H 3.408164 4.283298 2.153096 2.476372 3.915966 10 H 2.761175 3.847428 2.167230 3.111105 2.671647 11 H 2.765460 3.145612 3.334439 3.997048 2.401780 12 C 2.710679 3.435453 3.046188 3.897242 2.118428 13 H 3.396604 4.154868 3.873277 4.830436 2.386161 14 C 3.046970 3.897056 2.711121 3.436353 2.898964 15 H 3.333457 3.994575 2.764736 3.145539 3.576450 16 H 3.879450 4.834831 3.402727 4.159987 3.571667 6 7 8 9 10 6 H 0.000000 7 H 1.852237 0.000000 8 C 3.916217 2.670504 0.000000 9 H 4.995930 3.726902 1.098885 0.000000 10 H 3.728317 2.094443 1.100753 1.852606 0.000000 11 H 2.548670 3.039546 3.576633 4.346678 3.804689 12 C 2.576926 2.365279 2.897515 3.679122 2.919125 13 H 2.599770 2.306594 3.564454 4.374691 3.248013 14 C 3.681790 2.914901 2.118684 2.574989 2.372661 15 H 4.347627 3.800296 2.402320 2.547527 3.045996 16 H 4.381846 3.251124 2.393472 2.603221 2.324031 11 12 13 14 15 11 H 0.000000 12 C 1.099536 0.000000 13 H 1.859187 1.100263 0.000000 14 C 2.155044 1.383165 2.154782 0.000000 15 H 2.483009 2.154726 3.101678 1.099662 0.000000 16 H 3.100765 2.155221 2.482332 1.100262 1.857789 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 -1.257714 -0.693914 -0.286796 2 1 0 -1.846093 -1.215448 -1.058728 3 6 0 -1.252427 0.703351 -0.286474 4 1 0 -1.837893 1.229905 -1.057176 5 6 0 -0.388819 -1.412895 0.511926 6 1 0 -0.282388 -2.497429 0.370372 7 1 0 -0.090150 -1.047072 1.506282 8 6 0 -0.377911 1.415028 0.512881 9 1 0 -0.261692 2.498458 0.370683 10 1 0 -0.089093 1.047368 1.509408 11 1 0 1.296576 -1.246696 -1.191120 12 6 0 1.452739 -0.696698 -0.251921 13 1 0 1.991528 -1.247804 0.533298 14 6 0 1.458429 0.686455 -0.252534 15 1 0 1.304733 1.236299 -1.192378 16 1 0 2.008699 1.234461 0.526869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768071 3.8594280 2.4549849 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 125.0105896131 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= 8.788547 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427588 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070955 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026052 Diff=-0.449D-01 RMSDP= 0.243D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037830 Diff= 0.118D-01 RMSDP= 0.130D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037729 Diff=-0.102D-03 RMSDP= 0.147D-03. It= 7 PL= 0.586D-04 DiagD=F ESCF= 3.037642 Diff=-0.871D-04 RMSDP= 0.407D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037665 Diff= 0.236D-04 RMSDP= 0.307D-04. 3-point extrapolation. It= 9 PL= 0.194D-04 DiagD=F ESCF= 3.037661 Diff=-0.467D-05 RMSDP= 0.582D-04. It= 10 PL= 0.630D-04 DiagD=F ESCF= 3.037656 Diff=-0.472D-05 RMSDP= 0.392D-04. It= 11 PL= 0.240D-04 DiagD=F ESCF= 3.037665 Diff= 0.856D-05 RMSDP= 0.295D-04. It= 12 PL= 0.150D-04 DiagD=F ESCF= 3.037660 Diff=-0.430D-05 RMSDP= 0.616D-04. 3-point extrapolation. It= 13 PL= 0.253D-05 DiagD=F ESCF= 3.037648 Diff=-0.119D-04 RMSDP= 0.733D-05. It= 14 PL= 0.192D-05 DiagD=F ESCF= 3.037656 Diff= 0.739D-05 RMSDP= 0.535D-05. It= 15 PL= 0.127D-05 DiagD=F ESCF= 3.037655 Diff=-0.104D-05 RMSDP= 0.114D-04. It= 16 PL= 0.669D-06 DiagD=F ESCF= 3.037654 Diff=-0.405D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.445D-06 DiagD=F ESCF= 3.037655 Diff= 0.225D-06 RMSDP= 0.984D-06. It= 18 PL= 0.407D-06 DiagD=F ESCF= 3.037655 Diff= 0.143D-07 RMSDP= 0.680D-06. It= 19 PL= 0.204D-06 DiagD=F ESCF= 3.037655 Diff=-0.224D-07 RMSDP= 0.515D-06. It= 20 PL= 0.158D-06 DiagD=F ESCF= 3.037655 Diff=-0.132D-08 RMSDP= 0.390D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037655 Diff=-0.751D-09 RMSDP= 0.106D-05. It= 22 PL= 0.486D-06 DiagD=F ESCF= 3.037655 Diff=-0.292D-09 RMSDP= 0.446D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.037655 Diff= 0.597D-09 RMSDP= 0.337D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037655 Diff=-0.553D-09 RMSDP= 0.777D-06. It= 25 PL= 0.369D-07 DiagD=F ESCF= 3.037655 Diff=-0.186D-08 RMSDP= 0.670D-07. Energy= 0.111633935679 NIter= 26. Dipole moment= 0.215214 -0.001259 0.049581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004517 0.000069290 -0.000020939 2 1 -0.000005435 -0.000132858 0.000024180 3 6 0.000012454 0.000080984 0.000024292 4 1 -0.000002927 0.000006915 -0.000005691 5 6 -0.000005579 0.000106255 -0.000077516 6 1 0.000019475 0.000034739 0.000005646 7 1 0.000065402 -0.000243695 0.000175540 8 6 -0.000018761 0.000108343 -0.000066519 9 1 -0.000002523 -0.000010688 -0.000014166 10 1 -0.000062677 0.000207907 -0.000113063 11 1 -0.000040731 0.000022868 -0.000032634 12 6 -0.000016748 -0.000315762 -0.000042136 13 1 -0.000064559 0.000377162 -0.000072068 14 6 0.000126948 -0.000148838 0.000109125 15 1 -0.000021768 0.000041481 -0.000006340 16 1 0.000021946 -0.000204103 0.000112288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377162 RMS 0.000110388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195645 RMS 0.000039889 Search for a saddle point. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.06748 0.00227 0.00715 0.00965 0.01171 Eigenvalues --- 0.01596 0.01950 0.02310 0.02631 0.02687 Eigenvalues --- 0.03224 0.03778 0.03881 0.04305 0.04429 Eigenvalues --- 0.05542 0.06085 0.06297 0.08063 0.08481 Eigenvalues --- 0.09896 0.10091 0.11246 0.11793 0.12050 Eigenvalues --- 0.12752 0.17364 0.21530 0.24921 0.25684 Eigenvalues --- 0.27945 0.29432 0.36984 0.37706 0.39362 Eigenvalues --- 0.40259 0.41742 0.42075 0.48910 0.74351 Eigenvalues --- 0.78978 0.891901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00215 0.15268 -0.14602 0.00151 -0.14539 R6 R7 R8 R9 R10 1 -0.00464 -0.03285 0.47994 0.21803 0.07205 R11 R12 R13 R14 R15 1 0.00599 -0.00056 -0.06014 0.45881 0.07894 R16 R17 R18 R19 R20 1 0.09224 -0.09677 -0.01504 -0.02800 -0.15480 R21 R22 A1 A2 A3 1 -0.01222 -0.03375 -0.05158 0.01227 0.04548 A4 A5 A6 A7 A8 1 -0.04796 0.03547 0.01483 0.04000 -0.05573 A9 A10 A11 A12 A13 1 -0.01293 -0.04066 0.09812 -0.02234 -0.04440 A14 A15 A16 A17 A18 1 0.04804 -0.01846 -0.00233 -0.01324 0.03578 A19 A20 A21 A22 A23 1 -0.01494 -0.06417 -0.06217 0.00910 -0.07784 A24 A25 A26 A27 A28 1 0.01326 -0.13591 0.01186 0.17782 -0.00449 A29 A30 A31 A32 A33 1 0.00296 -0.00863 -0.01846 -0.00421 0.16765 A34 D1 D2 D3 D4 1 -0.10032 0.02007 0.00376 0.06043 0.04413 D5 D6 D7 D8 D9 1 0.05859 -0.19770 0.03791 -0.00695 0.02412 D10 D11 D12 D13 D14 1 -0.23218 0.00343 -0.04142 -0.03598 0.15478 D15 D16 D17 D18 D19 1 -0.03434 0.02611 -0.04624 0.14453 -0.04460 D20 D21 D22 D23 D24 1 0.01586 -0.06959 -0.08178 -0.03869 -0.05088 D25 D26 D27 D28 D29 1 0.00648 0.00206 -0.03930 -0.04372 0.04601 D30 D31 D32 D33 D34 1 0.01255 0.04746 -0.08719 0.06424 0.03078 D35 D36 D37 D38 D39 1 0.06569 -0.06895 -0.02025 -0.05371 -0.01880 D40 D41 D42 D43 D44 1 -0.15344 0.08461 0.05115 0.08605 -0.04859 RFO step: Lambda0=1.591490125D-07 Lambda=-2.26482516D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162317 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R2 2.64047 0.00002 0.00000 0.00044 0.00044 2.64091 R3 2.61156 0.00001 0.00000 -0.00024 -0.00024 2.61132 R4 2.08214 0.00000 0.00000 0.00001 0.00001 2.08215 R5 2.61181 0.00003 0.00000 -0.00020 -0.00020 2.61161 R6 2.07662 -0.00001 0.00000 0.00000 0.00000 2.07662 R7 2.08022 -0.00004 0.00000 -0.00028 -0.00028 2.07994 R8 4.00325 -0.00007 0.00000 -0.00005 -0.00005 4.00320 R9 4.50919 0.00003 0.00000 0.00161 0.00161 4.51080 R10 4.46973 0.00001 0.00000 0.00371 0.00370 4.47343 R11 4.35883 0.00020 0.00000 0.00901 0.00901 4.36784 R12 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R13 2.08012 0.00004 0.00000 0.00048 0.00048 2.08061 R14 4.00373 -0.00009 0.00000 0.00173 0.00173 4.00546 R15 4.52301 -0.00009 0.00000 0.00173 0.00173 4.52474 R16 4.48368 -0.00009 0.00000 -0.00061 -0.00061 4.48307 R17 4.39178 -0.00014 0.00000 -0.00241 -0.00241 4.38937 R18 2.07782 -0.00001 0.00000 0.00001 0.00001 2.07783 R19 2.07920 -0.00005 0.00000 -0.00032 -0.00032 2.07888 R20 2.61380 0.00001 0.00000 -0.00015 -0.00015 2.61365 R21 2.07806 0.00001 0.00000 -0.00004 -0.00004 2.07802 R22 2.07919 0.00001 0.00000 0.00012 0.00012 2.07931 A1 2.06633 0.00000 0.00000 -0.00018 -0.00017 2.06616 A2 2.08793 0.00000 0.00000 0.00012 0.00012 2.08806 A3 2.11500 0.00000 0.00000 -0.00006 -0.00006 2.11494 A4 2.06658 0.00000 0.00000 -0.00015 -0.00015 2.06642 A5 2.11466 0.00000 0.00000 0.00021 0.00021 2.11487 A6 2.08827 0.00000 0.00000 0.00002 0.00002 2.08829 A7 2.09428 0.00000 0.00000 0.00014 0.00013 2.09441 A8 2.11737 -0.00004 0.00000 -0.00043 -0.00043 2.11694 A9 1.73379 0.00001 0.00000 -0.00083 -0.00083 1.73297 A10 2.20978 -0.00001 0.00000 -0.00084 -0.00084 2.20894 A11 2.00210 0.00002 0.00000 0.00021 0.00021 2.00231 A12 1.77524 0.00000 0.00000 -0.00097 -0.00097 1.77427 A13 1.54361 -0.00001 0.00000 -0.00224 -0.00224 1.54138 A14 2.09411 0.00000 0.00000 0.00004 0.00004 2.09416 A15 2.11487 0.00002 0.00000 0.00028 0.00028 2.11515 A16 1.73392 -0.00002 0.00000 0.00022 0.00022 1.73415 A17 2.20863 -0.00001 0.00000 -0.00007 -0.00007 2.20856 A18 2.00282 -0.00001 0.00000 -0.00006 -0.00006 2.00276 A19 1.77279 0.00001 0.00000 0.00036 0.00036 1.77315 A20 1.54047 0.00001 0.00000 0.00121 0.00121 1.54168 A21 1.58622 0.00001 0.00000 0.00087 0.00087 1.58709 A22 1.91964 -0.00002 0.00000 -0.00047 -0.00048 1.91916 A23 2.05805 0.00000 0.00000 0.00075 0.00075 2.05880 A24 1.72252 -0.00002 0.00000 -0.00154 -0.00154 1.72098 A25 2.01374 -0.00006 0.00000 -0.00114 -0.00114 2.01259 A26 2.09487 0.00000 0.00000 -0.00020 -0.00020 2.09467 A27 2.09345 0.00003 0.00000 0.00070 0.00071 2.09416 A28 1.91787 0.00004 0.00000 0.00051 0.00051 1.91838 A29 1.58648 0.00000 0.00000 -0.00107 -0.00107 1.58540 A30 1.72045 0.00002 0.00000 0.00161 0.00161 1.72207 A31 2.05721 0.00002 0.00000 -0.00118 -0.00118 2.05603 A32 2.09418 0.00000 0.00000 0.00001 0.00001 2.09419 A33 2.09417 -0.00003 0.00000 0.00048 0.00048 2.09465 A34 2.01118 0.00002 0.00000 -0.00033 -0.00033 2.01086 D1 0.00148 -0.00003 0.00000 0.00307 0.00307 0.00455 D2 -2.96249 -0.00004 0.00000 0.00254 0.00254 -2.95994 D3 2.96390 -0.00001 0.00000 0.00239 0.00239 2.96629 D4 -0.00007 -0.00002 0.00000 0.00186 0.00186 0.00179 D5 0.00769 0.00003 0.00000 -0.00130 -0.00130 0.00639 D6 -2.72155 0.00009 0.00000 -0.00110 -0.00110 -2.72265 D7 1.91742 0.00004 0.00000 -0.00298 -0.00298 1.91444 D8 1.97883 0.00001 0.00000 -0.00543 -0.00543 1.97340 D9 -2.95255 0.00001 0.00000 -0.00058 -0.00058 -2.95312 D10 0.60141 0.00007 0.00000 -0.00039 -0.00038 0.60102 D11 -1.04281 0.00001 0.00000 -0.00226 -0.00226 -1.04507 D12 -0.98140 -0.00002 0.00000 -0.00471 -0.00471 -0.98611 D13 2.95051 0.00000 0.00000 -0.00130 -0.00130 2.94921 D14 -0.60872 0.00002 0.00000 -0.00059 -0.00060 -0.60931 D15 1.04372 0.00000 0.00000 -0.00191 -0.00191 1.04182 D16 0.98551 -0.00001 0.00000 -0.00317 -0.00317 0.98234 D17 -0.01128 -0.00001 0.00000 -0.00182 -0.00182 -0.01310 D18 2.71267 0.00001 0.00000 -0.00111 -0.00111 2.71156 D19 -1.91807 -0.00001 0.00000 -0.00242 -0.00242 -1.92049 D20 -1.97628 -0.00002 0.00000 -0.00369 -0.00369 -1.97997 D21 -1.23487 -0.00001 0.00000 0.00305 0.00305 -1.23182 D22 0.90418 -0.00001 0.00000 0.00309 0.00309 0.90727 D23 0.92007 -0.00001 0.00000 0.00257 0.00258 0.92265 D24 3.05912 -0.00001 0.00000 0.00262 0.00262 3.06174 D25 -0.90587 -0.00001 0.00000 0.00293 0.00293 -0.90294 D26 1.23209 -0.00001 0.00000 0.00260 0.00260 1.23468 D27 -3.05987 -0.00001 0.00000 0.00268 0.00268 -3.05719 D28 -0.92191 -0.00001 0.00000 0.00235 0.00235 -0.91956 D29 0.00088 0.00002 0.00000 -0.00313 -0.00313 -0.00224 D30 0.45606 0.00004 0.00000 -0.00229 -0.00229 0.45377 D31 -1.79992 0.00000 0.00000 -0.00212 -0.00212 -1.80204 D32 1.78986 0.00002 0.00000 -0.00245 -0.00245 1.78741 D33 -0.45646 0.00003 0.00000 -0.00197 -0.00197 -0.45844 D34 -0.00128 0.00005 0.00000 -0.00114 -0.00114 -0.00242 D35 -2.25727 0.00001 0.00000 -0.00097 -0.00097 -2.25824 D36 1.33251 0.00003 0.00000 -0.00130 -0.00130 1.33121 D37 1.80291 0.00001 0.00000 -0.00245 -0.00245 1.80046 D38 2.25809 0.00003 0.00000 -0.00162 -0.00162 2.25647 D39 0.00210 0.00000 0.00000 -0.00145 -0.00145 0.00065 D40 -2.69130 0.00001 0.00000 -0.00178 -0.00178 -2.69308 D41 -1.77979 -0.00007 0.00000 -0.00439 -0.00439 -1.78417 D42 -1.32461 -0.00005 0.00000 -0.00355 -0.00355 -1.32816 D43 2.70259 -0.00009 0.00000 -0.00338 -0.00338 2.69921 D44 0.00919 -0.00007 0.00000 -0.00371 -0.00371 0.00548 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-1.053115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138588 -0.190433 0.174448 2 1 0 0.047846 0.033699 1.249436 3 6 0 1.412451 -0.184165 -0.400236 4 1 0 2.277159 0.040337 0.244668 5 6 0 -0.998636 -0.259759 -0.607493 6 1 0 -1.986108 -0.085827 -0.157795 7 1 0 -1.014530 -0.838949 -1.543297 8 6 0 1.579238 -0.244970 -1.770792 9 1 0 2.567820 -0.057655 -2.212614 10 1 0 0.895792 -0.832905 -2.402816 11 1 0 -0.942170 2.127431 -0.873254 12 6 0 -0.733765 1.502175 -1.753377 13 1 0 -1.611695 1.238580 -2.361623 14 6 0 0.525933 1.509111 -2.324373 15 1 0 1.319358 2.139644 -1.897622 16 1 0 0.649498 1.256076 -3.388054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101847 0.000000 3 C 1.397508 2.151983 0.000000 4 H 2.152132 2.445289 1.101827 0.000000 5 C 1.381852 2.151610 2.421159 3.398098 0.000000 6 H 2.153058 2.476197 3.408614 4.284080 1.098900 7 H 2.168156 3.112798 2.761443 3.847750 1.100656 8 C 2.421240 3.397733 1.382005 2.151876 2.828235 9 H 3.408353 4.283037 2.153044 2.476352 3.916232 10 H 2.761959 3.848241 2.167516 3.111254 2.672179 11 H 2.763731 3.141601 3.333386 3.996222 2.402601 12 C 2.709692 3.432815 3.046470 3.898053 2.118400 13 H 3.396649 4.152778 3.875139 4.832363 2.387014 14 C 3.046736 3.895834 2.712085 3.438614 2.898429 15 H 3.334209 3.994461 2.766029 3.148631 3.576962 16 H 3.878768 4.833477 3.403446 4.162208 3.570101 6 7 8 9 10 6 H 0.000000 7 H 1.852235 0.000000 8 C 3.916475 2.670616 0.000000 9 H 4.996133 3.727149 1.098904 0.000000 10 H 3.728752 2.094788 1.101009 1.852801 0.000000 11 H 2.549549 3.041973 3.576500 4.346092 3.805424 12 C 2.576043 2.367240 2.898759 3.680277 2.920587 13 H 2.598288 2.311361 3.568201 4.378445 3.252728 14 C 3.680794 2.914874 2.119600 2.576150 2.372339 15 H 4.348082 3.800604 2.402083 2.546762 3.044779 16 H 4.379691 3.249807 2.394388 2.605285 2.322756 11 12 13 14 15 11 H 0.000000 12 C 1.099542 0.000000 13 H 1.858376 1.100094 0.000000 14 C 2.154853 1.383086 2.155002 0.000000 15 H 2.482737 2.154643 3.101336 1.099641 0.000000 16 H 3.101110 2.155494 2.483316 1.100324 1.857631 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 1.253192 0.701134 -0.286919 2 1 0 1.836738 1.226254 -1.060088 3 6 0 1.256653 -0.696370 -0.286754 4 1 0 1.846212 -1.219015 -1.057005 5 6 0 0.380989 1.414439 0.513064 6 1 0 0.267829 2.498395 0.372300 7 1 0 0.086063 1.046088 1.507437 8 6 0 0.386426 -1.413791 0.511962 9 1 0 0.276275 -2.497729 0.368657 10 1 0 0.094994 -1.048681 1.508949 11 1 0 -1.302048 1.238605 -1.192505 12 6 0 -1.456256 0.689246 -0.252602 13 1 0 -1.999532 1.239308 0.530016 14 6 0 -1.455200 -0.693839 -0.251442 15 1 0 -1.299480 -1.244131 -1.190665 16 1 0 -2.001874 -1.244007 0.529055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759863 3.8590241 2.4547011 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 125.0043240489 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= 100.602098 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.891959 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.991377 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.599D-02 DiagD=F ESCF= -0.973219 Diff=-0.696D+01 RMSDP= 0.721D-02. It= 5 PL= 0.492D-02 DiagD=F ESCF= 3.114788 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050160 Diff=-0.646D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036666 Diff=-0.135D-01 RMSDP= 0.549D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.039040 Diff= 0.237D-02 RMSDP= 0.370D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038401 Diff=-0.639D-03 RMSDP= 0.660D-03. It= 10 PL= 0.667D-04 DiagD=F ESCF= 3.037018 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037682 Diff= 0.664D-03 RMSDP= 0.715D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.037657 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037611 Diff=-0.460D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037630 Diff= 0.192D-04 RMSDP= 0.159D-04. It= 15 PL= 0.618D-05 DiagD=F ESCF= 3.037631 Diff= 0.777D-06 RMSDP= 0.600D-04. It= 16 PL= 0.284D-05 DiagD=F ESCF= 3.037619 Diff=-0.125D-04 RMSDP= 0.320D-05. It= 17 PL= 0.535D-05 DiagD=F ESCF= 3.037628 Diff= 0.931D-05 RMSDP= 0.529D-05. It= 18 PL= 0.189D-05 DiagD=F ESCF= 3.037628 Diff=-0.122D-06 RMSDP= 0.640D-05. It= 19 PL= 0.889D-06 DiagD=F ESCF= 3.037628 Diff=-0.142D-06 RMSDP= 0.215D-05. It= 20 PL= 0.537D-06 DiagD=F ESCF= 3.037628 Diff= 0.307D-07 RMSDP= 0.138D-05. 3-point extrapolation. It= 21 PL= 0.374D-06 DiagD=F ESCF= 3.037628 Diff=-0.904D-08 RMSDP= 0.301D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037628 Diff=-0.720D-08 RMSDP= 0.150D-05. It= 23 PL= 0.530D-06 DiagD=F ESCF= 3.037628 Diff= 0.138D-07 RMSDP= 0.131D-05. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037628 Diff=-0.794D-08 RMSDP= 0.296D-05. It= 25 PL= 0.249D-06 DiagD=F ESCF= 3.037628 Diff=-0.259D-07 RMSDP= 0.345D-06. It= 26 PL= 0.130D-06 DiagD=F ESCF= 3.037628 Diff= 0.163D-07 RMSDP= 0.142D-06. It= 27 PL= 0.455D-07 DiagD=F ESCF= 3.037628 Diff=-0.102D-09 RMSDP= 0.156D-06. It= 28 PL= 0.303D-07 DiagD=F ESCF= 3.037628 Diff=-0.896D-10 RMSDP= 0.567D-07. Energy= 0.111632944073 NIter= 29. Dipole moment= -0.215159 0.000453 0.049535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184518 0.000073959 -0.000060613 2 1 0.000000808 -0.000183927 0.000030316 3 6 -0.000095406 0.000080526 0.000063251 4 1 -0.000014795 0.000070570 -0.000015707 5 6 -0.000060513 0.000131177 0.000034806 6 1 0.000012954 0.000025938 0.000008946 7 1 0.000036307 -0.000199707 0.000039120 8 6 -0.000114196 -0.000081818 -0.000118057 9 1 -0.000025459 -0.000021675 -0.000007840 10 1 0.000033895 0.000310318 0.000000889 11 1 -0.000008075 0.000008617 0.000028659 12 6 0.000081351 -0.000170668 -0.000097128 13 1 -0.000098052 0.000195502 -0.000139427 14 6 0.000084271 -0.000051059 0.000034947 15 1 0.000000039 0.000020234 0.000028197 16 1 -0.000017647 -0.000207988 0.000169641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310318 RMS 0.000101950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132763 RMS 0.000039306 Search for a saddle point. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.06690 0.00177 0.00700 0.00871 0.01159 Eigenvalues --- 0.01585 0.01933 0.02386 0.02565 0.02682 Eigenvalues --- 0.03204 0.03770 0.03865 0.04325 0.04444 Eigenvalues --- 0.05502 0.06034 0.06301 0.08069 0.08506 Eigenvalues --- 0.09901 0.09996 0.11227 0.11775 0.12050 Eigenvalues --- 0.12795 0.17342 0.20361 0.24847 0.25638 Eigenvalues --- 0.27706 0.29631 0.36993 0.37715 0.39375 Eigenvalues --- 0.40259 0.41744 0.42079 0.49062 0.74372 Eigenvalues --- 0.78971 0.892191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00210 0.15001 -0.14584 0.00138 -0.14592 R6 R7 R8 R9 R10 1 -0.00510 -0.02975 0.48251 0.20091 0.04274 R11 R12 R13 R14 R15 1 -0.04424 -0.00125 -0.06382 0.45130 0.07226 R16 R17 R18 R19 R20 1 0.09748 -0.09605 -0.01448 -0.02787 -0.15697 R21 R22 A1 A2 A3 1 -0.01124 -0.03578 -0.05136 0.01197 0.04769 A4 A5 A6 A7 A8 1 -0.04813 0.03558 0.01567 0.04102 -0.04984 A9 A10 A11 A12 A13 1 -0.01548 -0.04113 0.09491 -0.01128 -0.03805 A14 A15 A16 A17 A18 1 0.04997 -0.02120 -0.00628 -0.01734 0.03704 A19 A20 A21 A22 A23 1 -0.01973 -0.06453 -0.07299 0.01033 -0.08352 A24 A25 A26 A27 A28 1 0.00998 -0.12714 0.01321 0.17690 -0.00401 A29 A30 A31 A32 A33 1 -0.00052 -0.00484 -0.02399 -0.00391 0.16615 A34 D1 D2 D3 D4 1 -0.09801 -0.01336 -0.03488 0.04028 0.01876 D5 D6 D7 D8 D9 1 0.07496 -0.19091 0.06632 0.02007 0.02700 D10 D11 D12 D13 D14 1 -0.23887 0.01836 -0.02789 -0.02688 0.16585 D15 D16 D17 D18 D19 1 -0.01753 0.03762 -0.04233 0.15040 -0.03298 D20 D21 D22 D23 D24 1 0.02217 -0.05805 -0.07322 -0.02325 -0.03842 D25 D26 D27 D28 D29 1 0.01469 0.00920 -0.03016 -0.03565 0.03226 D30 D31 D32 D33 D34 1 -0.00122 0.03761 -0.10066 0.04785 0.01438 D35 D36 D37 D38 D39 1 0.05321 -0.08507 -0.04612 -0.07960 -0.04077 D40 D41 D42 D43 D44 1 -0.17904 0.08380 0.05032 0.08915 -0.04912 RFO step: Lambda0=7.148594575D-08 Lambda=-8.82755092D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059241 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 0.00000 0.00000 2.08219 R2 2.64091 -0.00013 0.00000 -0.00020 -0.00020 2.64071 R3 2.61132 0.00006 0.00000 0.00001 0.00001 2.61133 R4 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08216 R5 2.61161 0.00000 0.00000 -0.00013 -0.00013 2.61148 R6 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R7 2.07994 0.00004 0.00000 0.00028 0.00028 2.08022 R8 4.00320 -0.00004 0.00000 -0.00027 -0.00027 4.00292 R9 4.51080 0.00006 0.00000 0.00134 0.00134 4.51214 R10 4.47343 0.00002 0.00000 0.00094 0.00094 4.47438 R11 4.36784 0.00011 0.00000 0.00191 0.00191 4.36975 R12 2.07663 -0.00002 0.00000 -0.00005 -0.00005 2.07657 R13 2.08061 -0.00011 0.00000 -0.00065 -0.00065 2.07996 R14 4.00546 -0.00005 0.00000 0.00092 0.00092 4.00638 R15 4.52474 -0.00007 0.00000 -0.00001 -0.00001 4.52473 R16 4.48307 -0.00010 0.00000 -0.00037 -0.00037 4.48270 R17 4.38937 -0.00013 0.00000 -0.00058 -0.00058 4.38879 R18 2.07783 0.00003 0.00000 0.00010 0.00010 2.07793 R19 2.07888 0.00005 0.00000 0.00026 0.00026 2.07913 R20 2.61365 -0.00007 0.00000 -0.00017 -0.00017 2.61349 R21 2.07802 0.00002 0.00000 -0.00001 -0.00001 2.07801 R22 2.07931 -0.00005 0.00000 -0.00017 -0.00017 2.07914 A1 2.06616 0.00001 0.00000 -0.00005 -0.00005 2.06611 A2 2.08806 0.00001 0.00000 0.00002 0.00002 2.08808 A3 2.11494 -0.00001 0.00000 0.00006 0.00006 2.11500 A4 2.06642 0.00000 0.00000 -0.00003 -0.00003 2.06639 A5 2.11487 0.00000 0.00000 0.00010 0.00010 2.11497 A6 2.08829 0.00000 0.00000 -0.00007 -0.00007 2.08823 A7 2.09441 0.00000 0.00000 0.00004 0.00004 2.09445 A8 2.11694 -0.00003 0.00000 -0.00027 -0.00027 2.11667 A9 1.73297 0.00001 0.00000 0.00000 0.00000 1.73297 A10 2.20894 0.00002 0.00000 -0.00014 -0.00014 2.20880 A11 2.00231 0.00002 0.00000 0.00010 0.00010 2.00241 A12 1.77427 0.00001 0.00000 -0.00025 -0.00025 1.77402 A13 1.54138 0.00000 0.00000 0.00016 0.00016 1.54154 A14 2.09416 0.00000 0.00000 0.00012 0.00012 2.09427 A15 2.11515 0.00002 0.00000 0.00006 0.00006 2.11521 A16 1.73415 -0.00001 0.00000 -0.00034 -0.00034 1.73381 A17 2.20856 -0.00002 0.00000 -0.00036 -0.00036 2.20820 A18 2.00276 -0.00001 0.00000 0.00009 0.00009 2.00285 A19 1.77315 -0.00001 0.00000 0.00014 0.00014 1.77329 A20 1.54168 0.00001 0.00000 -0.00006 -0.00006 1.54163 A21 1.58709 0.00000 0.00000 -0.00046 -0.00046 1.58663 A22 1.91916 -0.00002 0.00000 0.00024 0.00024 1.91940 A23 2.05880 0.00001 0.00000 -0.00056 -0.00056 2.05824 A24 1.72098 -0.00002 0.00000 0.00058 0.00058 1.72156 A25 2.01259 -0.00001 0.00000 0.00000 0.00000 2.01259 A26 2.09467 -0.00001 0.00000 -0.00005 -0.00005 2.09462 A27 2.09416 0.00001 0.00000 -0.00019 -0.00019 2.09397 A28 1.91838 0.00001 0.00000 -0.00023 -0.00023 1.91815 A29 1.58540 0.00000 0.00000 -0.00030 -0.00030 1.58511 A30 1.72207 0.00001 0.00000 -0.00060 -0.00060 1.72147 A31 2.05603 -0.00001 0.00000 -0.00031 -0.00031 2.05572 A32 2.09419 0.00001 0.00000 0.00026 0.00026 2.09445 A33 2.09465 -0.00007 0.00000 -0.00031 -0.00031 2.09434 A34 2.01086 0.00005 0.00000 0.00047 0.00047 2.01133 D1 0.00455 -0.00006 0.00000 0.00036 0.00036 0.00491 D2 -2.95994 -0.00007 0.00000 0.00040 0.00040 -2.95954 D3 2.96629 -0.00003 0.00000 0.00056 0.00056 2.96685 D4 0.00179 -0.00003 0.00000 0.00060 0.00060 0.00239 D5 0.00639 0.00004 0.00000 0.00012 0.00012 0.00651 D6 -2.72265 0.00007 0.00000 0.00045 0.00045 -2.72220 D7 1.91444 0.00005 0.00000 -0.00017 -0.00017 1.91427 D8 1.97340 0.00005 0.00000 0.00029 0.00029 1.97369 D9 -2.95312 0.00000 0.00000 -0.00007 -0.00007 -2.95319 D10 0.60102 0.00004 0.00000 0.00026 0.00026 0.60128 D11 -1.04507 0.00002 0.00000 -0.00036 -0.00036 -1.04543 D12 -0.98611 0.00002 0.00000 0.00009 0.00009 -0.98602 D13 2.94921 0.00001 0.00000 -0.00020 -0.00020 2.94901 D14 -0.60931 0.00003 0.00000 0.00059 0.00059 -0.60873 D15 1.04182 0.00003 0.00000 -0.00018 -0.00018 1.04163 D16 0.98234 0.00001 0.00000 0.00010 0.00010 0.98244 D17 -0.01310 0.00000 0.00000 -0.00016 -0.00016 -0.01326 D18 2.71156 0.00003 0.00000 0.00062 0.00062 2.71218 D19 -1.92049 0.00002 0.00000 -0.00015 -0.00015 -1.92064 D20 -1.97997 0.00000 0.00000 0.00014 0.00014 -1.97983 D21 -1.23182 -0.00001 0.00000 -0.00081 -0.00081 -1.23263 D22 0.90727 -0.00002 0.00000 -0.00101 -0.00101 0.90626 D23 0.92265 0.00000 0.00000 -0.00085 -0.00085 0.92180 D24 3.06174 -0.00002 0.00000 -0.00105 -0.00105 3.06069 D25 -0.90294 -0.00004 0.00000 -0.00103 -0.00103 -0.90397 D26 1.23468 -0.00002 0.00000 -0.00092 -0.00092 1.23376 D27 -3.05719 -0.00003 0.00000 -0.00107 -0.00107 -3.05826 D28 -0.91956 -0.00001 0.00000 -0.00097 -0.00097 -0.92053 D29 -0.00224 0.00003 0.00000 0.00127 0.00127 -0.00098 D30 0.45377 0.00001 0.00000 0.00091 0.00091 0.45469 D31 -1.80204 0.00001 0.00000 0.00166 0.00166 -1.80038 D32 1.78741 0.00000 0.00000 0.00045 0.00045 1.78786 D33 -0.45844 0.00002 0.00000 0.00110 0.00110 -0.45734 D34 -0.00242 0.00000 0.00000 0.00075 0.00075 -0.00167 D35 -2.25824 0.00000 0.00000 0.00149 0.00149 -2.25674 D36 1.33121 -0.00001 0.00000 0.00029 0.00029 1.33150 D37 1.80046 0.00001 0.00000 0.00082 0.00082 1.80128 D38 2.25647 -0.00001 0.00000 0.00047 0.00047 2.25694 D39 0.00065 -0.00001 0.00000 0.00122 0.00122 0.00187 D40 -2.69308 -0.00002 0.00000 0.00001 0.00001 -2.69307 D41 -1.78417 -0.00002 0.00000 0.00020 0.00020 -1.78397 D42 -1.32816 -0.00004 0.00000 -0.00015 -0.00015 -1.32831 D43 2.69921 -0.00004 0.00000 0.00059 0.00059 2.69981 D44 0.00548 -0.00005 0.00000 -0.00061 -0.00061 0.00486 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002520 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-4.055997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138817 -0.190068 0.174355 2 1 0 0.048327 0.034519 1.249267 3 6 0 1.412509 -0.184371 -0.400454 4 1 0 2.277379 0.039817 0.244354 5 6 0 -0.998571 -0.259629 -0.607335 6 1 0 -1.985939 -0.085326 -0.157582 7 1 0 -1.014546 -0.839709 -1.542763 8 6 0 1.579213 -0.245280 -1.770944 9 1 0 2.567747 -0.058241 -2.212924 10 1 0 0.895416 -0.832293 -2.402850 11 1 0 -0.943156 2.126978 -0.873579 12 6 0 -0.733978 1.501867 -1.753688 13 1 0 -1.611496 1.238332 -2.362800 14 6 0 0.525933 1.509569 -2.323993 15 1 0 1.319275 2.139548 -1.896288 16 1 0 0.649850 1.256677 -3.387571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101845 0.000000 3 C 1.397401 2.151856 0.000000 4 H 2.152021 2.445107 1.101834 0.000000 5 C 1.381857 2.151624 2.421109 3.398071 0.000000 6 H 2.153077 2.476252 3.408555 4.284051 1.098888 7 H 2.168127 3.112781 2.761328 3.847612 1.100806 8 C 2.421153 3.397584 1.381934 2.151777 2.828279 9 H 3.408252 4.282854 2.153028 2.476316 3.916260 10 H 2.761681 3.847971 2.167205 3.110962 2.671892 11 H 2.763609 3.141321 3.333967 3.997231 2.402051 12 C 2.709569 3.432615 3.046645 3.898465 2.118254 13 H 3.397216 4.153457 3.875499 4.832912 2.387724 14 C 3.046369 3.895133 2.712093 3.438625 2.898463 15 H 3.332890 3.992615 2.765287 3.147886 3.576291 16 H 3.878343 4.832781 3.403107 4.161788 3.570181 6 7 8 9 10 6 H 0.000000 7 H 1.852411 0.000000 8 C 3.916482 2.670767 0.000000 9 H 4.996120 3.727282 1.098876 0.000000 10 H 3.728458 2.094698 1.100667 1.852544 0.000000 11 H 2.548399 3.042061 3.577040 4.346891 3.804773 12 C 2.575682 2.367738 2.898909 3.680519 2.919698 13 H 2.599089 2.312372 3.568196 4.378314 3.251723 14 C 3.680560 2.915905 2.120084 2.576697 2.372141 15 H 4.347137 3.801009 2.402225 2.547394 3.044356 16 H 4.379633 3.250902 2.394384 2.605213 2.322450 11 12 13 14 15 11 H 0.000000 12 C 1.099596 0.000000 13 H 1.858534 1.100230 0.000000 14 C 2.154788 1.382997 2.154919 0.000000 15 H 2.482878 2.154720 3.101490 1.099634 0.000000 16 H 3.100846 2.155150 2.482776 1.100232 1.857826 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 1.251508 0.703556 -0.287200 2 1 0 1.833667 1.229684 -1.060726 3 6 0 1.258125 -0.693829 -0.286561 4 1 0 1.848945 -1.215372 -1.056603 5 6 0 0.378102 1.415232 0.512929 6 1 0 0.262497 2.498883 0.371888 7 1 0 0.084780 1.046439 1.507780 8 6 0 0.389515 -1.413023 0.512200 9 1 0 0.281689 -2.497199 0.369149 10 1 0 0.096728 -1.048224 1.508526 11 1 0 -1.304919 1.236725 -1.191602 12 6 0 -1.457778 0.686288 -0.252047 13 1 0 -2.002698 1.234426 0.530968 14 6 0 -1.453746 -0.696704 -0.252019 15 1 0 -1.295904 -1.246136 -1.191383 16 1 0 -1.999145 -1.248346 0.528199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760476 3.8590288 2.4547679 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 125.0062412636 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= 8.788313 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427636 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070980 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026036 Diff=-0.449D-01 RMSDP= 0.249D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037807 Diff= 0.118D-01 RMSDP= 0.136D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037698 Diff=-0.110D-03 RMSDP= 0.158D-03. It= 7 PL= 0.598D-04 DiagD=F ESCF= 3.037599 Diff=-0.984D-04 RMSDP= 0.442D-04. It= 8 PL= 0.335D-04 DiagD=F ESCF= 3.037625 Diff= 0.259D-04 RMSDP= 0.334D-04. 3-point extrapolation. It= 9 PL= 0.200D-04 DiagD=F ESCF= 3.037620 Diff=-0.553D-05 RMSDP= 0.644D-04. It= 10 PL= 0.656D-04 DiagD=F ESCF= 3.037614 Diff=-0.532D-05 RMSDP= 0.423D-04. It= 11 PL= 0.246D-04 DiagD=F ESCF= 3.037624 Diff= 0.970D-05 RMSDP= 0.319D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 3.037619 Diff=-0.502D-05 RMSDP= 0.678D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037605 Diff=-0.144D-04 RMSDP= 0.762D-05. It= 14 PL= 0.197D-05 DiagD=F ESCF= 3.037614 Diff= 0.903D-05 RMSDP= 0.558D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037612 Diff=-0.119D-05 RMSDP= 0.120D-04. It= 16 PL= 0.684D-06 DiagD=F ESCF= 3.037612 Diff=-0.449D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.463D-06 DiagD=F ESCF= 3.037612 Diff= 0.253D-06 RMSDP= 0.998D-06. It= 18 PL= 0.427D-06 DiagD=F ESCF= 3.037612 Diff= 0.156D-07 RMSDP= 0.959D-05. It= 19 PL= 0.927D-06 DiagD=F ESCF= 3.037612 Diff=-0.242D-06 RMSDP= 0.165D-05. It= 20 PL= 0.616D-06 DiagD=F ESCF= 3.037612 Diff= 0.233D-06 RMSDP= 0.124D-05. 3-point extrapolation. It= 21 PL= 0.427D-06 DiagD=F ESCF= 3.037612 Diff=-0.758D-08 RMSDP= 0.325D-05. It= 22 PL= 0.169D-05 DiagD=F ESCF= 3.037612 Diff=-0.323D-08 RMSDP= 0.143D-05. It= 23 PL= 0.480D-06 DiagD=F ESCF= 3.037612 Diff= 0.649D-08 RMSDP= 0.108D-05. It= 24 PL= 0.337D-06 DiagD=F ESCF= 3.037612 Diff=-0.573D-08 RMSDP= 0.306D-05. It= 25 PL= 0.295D-07 DiagD=F ESCF= 3.037612 Diff=-0.269D-07 RMSDP= 0.713D-07. Energy= 0.111632376571 NIter= 26. Dipole moment= -0.215043 0.000087 0.049545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021131 0.000045887 0.000001967 2 1 -0.000006620 -0.000177420 0.000035695 3 6 0.000061579 0.000097890 0.000036476 4 1 -0.000009616 0.000075308 -0.000011768 5 6 -0.000041039 0.000042849 -0.000012545 6 1 0.000008281 0.000020868 0.000005217 7 1 0.000023964 -0.000113349 0.000103956 8 6 0.000009753 -0.000011064 -0.000016004 9 1 -0.000004341 -0.000016247 -0.000009048 10 1 -0.000095328 0.000180857 -0.000134158 11 1 -0.000012501 -0.000008916 0.000004878 12 6 -0.000016573 -0.000083750 -0.000109036 13 1 -0.000033472 0.000183533 -0.000063114 14 6 0.000077820 -0.000063377 0.000052739 15 1 -0.000012477 0.000024602 0.000006585 16 1 0.000029438 -0.000197670 0.000108163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197670 RMS 0.000074799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133335 RMS 0.000030925 Search for a saddle point. Step number 49 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.06851 0.00032 0.00627 0.00772 0.01164 Eigenvalues --- 0.01583 0.01936 0.02411 0.02532 0.02713 Eigenvalues --- 0.03188 0.03768 0.03851 0.04332 0.04461 Eigenvalues --- 0.05315 0.05990 0.06325 0.08037 0.08512 Eigenvalues --- 0.09794 0.09908 0.11270 0.11761 0.12051 Eigenvalues --- 0.12761 0.17012 0.18484 0.24723 0.25656 Eigenvalues --- 0.27519 0.29796 0.36990 0.37722 0.39385 Eigenvalues --- 0.40259 0.41743 0.42076 0.49181 0.74344 Eigenvalues --- 0.78953 0.892551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00187 0.15331 -0.14472 0.00130 -0.14469 R6 R7 R8 R9 R10 1 -0.00492 -0.03382 0.48344 0.19813 0.03965 R11 R12 R13 R14 R15 1 -0.04865 -0.00103 -0.05231 0.44468 0.06584 R16 R17 R18 R19 R20 1 0.09130 -0.10946 -0.01495 -0.03184 -0.15586 R21 R22 A1 A2 A3 1 -0.01054 -0.03377 -0.04960 0.01214 0.04572 A4 A5 A6 A7 A8 1 -0.04725 0.03373 0.01672 0.04062 -0.04500 A9 A10 A11 A12 A13 1 -0.01563 -0.04156 0.08963 -0.00752 -0.03670 A14 A15 A16 A17 A18 1 0.04865 -0.01464 -0.00859 -0.01833 0.03368 A19 A20 A21 A22 A23 1 -0.01910 -0.06473 -0.07530 0.00619 -0.08599 A24 A25 A26 A27 A28 1 0.00598 -0.12382 0.01294 0.17738 -0.00076 A29 A30 A31 A32 A33 1 -0.00280 -0.00116 -0.02322 -0.00566 0.16766 A34 D1 D2 D3 D4 1 -0.09810 -0.02108 -0.04322 0.03240 0.01026 D5 D6 D7 D8 D9 1 0.07249 -0.18952 0.06815 0.01888 0.02453 D10 D11 D12 D13 D14 1 -0.23748 0.02019 -0.02908 -0.02120 0.17635 D15 D16 D17 D18 D19 1 -0.01056 0.04591 -0.03726 0.16030 -0.02662 D20 D21 D22 D23 D24 1 0.02986 -0.04973 -0.06727 -0.01417 -0.03170 D25 D26 D27 D28 D29 1 0.01430 0.00671 -0.02853 -0.03612 0.02798 D30 D31 D32 D33 D34 1 -0.00086 0.03489 -0.10305 0.04470 0.01585 D35 D36 D37 D38 D39 1 0.05160 -0.08634 -0.05626 -0.08511 -0.04936 D40 D41 D42 D43 D44 1 -0.18730 0.08316 0.05431 0.09007 -0.04787 RFO step: Lambda0=1.077295891D-10 Lambda=-9.00828089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01682424 RMS(Int)= 0.00025544 Iteration 2 RMS(Cart)= 0.00019995 RMS(Int)= 0.00008942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00022 -0.00022 2.08196 R2 2.64071 0.00003 0.00000 0.00147 0.00151 2.64222 R3 2.61133 0.00005 0.00000 0.00190 0.00194 2.61327 R4 2.08216 0.00000 0.00000 -0.00005 -0.00005 2.08212 R5 2.61148 0.00004 0.00000 0.00093 0.00094 2.61242 R6 2.07660 0.00000 0.00000 0.00029 0.00029 2.07689 R7 2.08022 -0.00003 0.00000 -0.00316 -0.00305 2.07717 R8 4.00292 0.00001 0.00000 -0.00283 -0.00280 4.00012 R9 4.51214 0.00005 0.00000 0.02089 0.02086 4.53300 R10 4.47438 0.00000 0.00000 0.01123 0.01102 4.48539 R11 4.36975 0.00009 0.00000 0.01149 0.01165 4.38140 R12 2.07657 0.00000 0.00000 -0.00011 -0.00011 2.07647 R13 2.07996 0.00007 0.00000 0.00768 0.00775 2.08771 R14 4.00638 -0.00003 0.00000 -0.00159 -0.00162 4.00476 R15 4.52473 -0.00006 0.00000 -0.00957 -0.00959 4.51514 R16 4.48270 -0.00006 0.00000 -0.00865 -0.00879 4.47391 R17 4.38879 -0.00013 0.00000 0.00142 0.00154 4.39034 R18 2.07793 0.00000 0.00000 0.00019 0.00019 2.07813 R19 2.07913 -0.00003 0.00000 -0.00151 -0.00148 2.07766 R20 2.61349 0.00000 0.00000 0.00128 0.00123 2.61472 R21 2.07801 0.00001 0.00000 0.00034 0.00034 2.07834 R22 2.07914 0.00000 0.00000 0.00253 0.00258 2.08171 A1 2.06611 0.00001 0.00000 0.00103 0.00105 2.06716 A2 2.08808 0.00000 0.00000 -0.00016 -0.00014 2.08793 A3 2.11500 -0.00001 0.00000 -0.00115 -0.00120 2.11381 A4 2.06639 0.00001 0.00000 0.00075 0.00077 2.06717 A5 2.11497 -0.00001 0.00000 -0.00136 -0.00144 2.11353 A6 2.08823 0.00001 0.00000 0.00074 0.00078 2.08901 A7 2.09445 -0.00001 0.00000 -0.00149 -0.00149 2.09296 A8 2.11667 -0.00001 0.00000 0.00167 0.00176 2.11843 A9 1.73297 0.00002 0.00000 0.00524 0.00524 1.73821 A10 2.20880 0.00001 0.00000 0.00079 0.00057 2.20937 A11 2.00241 0.00001 0.00000 -0.00460 -0.00473 1.99768 A12 1.77402 0.00001 0.00000 -0.00219 -0.00214 1.77187 A13 1.54154 0.00000 0.00000 0.01098 0.01105 1.55259 A14 2.09427 0.00000 0.00000 -0.00019 -0.00018 2.09409 A15 2.11521 0.00003 0.00000 0.00563 0.00572 2.12094 A16 1.73381 0.00000 0.00000 -0.00609 -0.00608 1.72772 A17 2.20820 0.00001 0.00000 -0.00251 -0.00277 2.20544 A18 2.00285 -0.00001 0.00000 -0.00185 -0.00197 2.00088 A19 1.77329 0.00000 0.00000 0.00324 0.00327 1.77656 A20 1.54163 0.00000 0.00000 -0.01005 -0.00997 1.53166 A21 1.58663 0.00000 0.00000 -0.00709 -0.00692 1.57971 A22 1.91940 -0.00002 0.00000 0.00119 0.00093 1.92034 A23 2.05824 0.00000 0.00000 -0.01237 -0.01238 2.04586 A24 1.72156 -0.00002 0.00000 0.01588 0.01575 1.73731 A25 2.01259 -0.00003 0.00000 0.00166 0.00165 2.01424 A26 2.09462 0.00000 0.00000 -0.00044 -0.00045 2.09417 A27 2.09397 0.00003 0.00000 -0.00406 -0.00402 2.08995 A28 1.91815 0.00003 0.00000 -0.00182 -0.00208 1.91607 A29 1.58511 -0.00001 0.00000 0.00398 0.00415 1.58926 A30 1.72147 0.00002 0.00000 -0.01516 -0.01533 1.70614 A31 2.05572 0.00001 0.00000 0.00998 0.00998 2.06570 A32 2.09445 0.00000 0.00000 -0.00078 -0.00079 2.09366 A33 2.09434 -0.00002 0.00000 0.00053 0.00060 2.09494 A34 2.01133 0.00002 0.00000 0.00164 0.00161 2.01294 D1 0.00491 -0.00006 0.00000 0.00638 0.00637 0.01129 D2 -2.95954 -0.00007 0.00000 0.00545 0.00551 -2.95403 D3 2.96685 -0.00003 0.00000 0.00458 0.00452 2.97136 D4 0.00239 -0.00004 0.00000 0.00366 0.00365 0.00604 D5 0.00651 0.00003 0.00000 0.00006 0.00008 0.00659 D6 -2.72220 0.00007 0.00000 0.01363 0.01362 -2.70858 D7 1.91427 0.00006 0.00000 0.00034 0.00042 1.91470 D8 1.97369 0.00004 0.00000 0.01635 0.01631 1.99000 D9 -2.95319 0.00001 0.00000 0.00176 0.00184 -2.95135 D10 0.60128 0.00004 0.00000 0.01533 0.01538 0.61666 D11 -1.04543 0.00003 0.00000 0.00204 0.00218 -1.04325 D12 -0.98602 0.00001 0.00000 0.01805 0.01807 -0.96795 D13 2.94901 0.00001 0.00000 0.00474 0.00466 2.95367 D14 -0.60873 0.00005 0.00000 0.01437 0.01433 -0.59439 D15 1.04163 0.00002 0.00000 0.00495 0.00482 1.04646 D16 0.98244 0.00001 0.00000 0.02292 0.02284 1.00528 D17 -0.01326 0.00000 0.00000 0.00381 0.00379 -0.00947 D18 2.71218 0.00004 0.00000 0.01343 0.01346 2.72565 D19 -1.92064 0.00001 0.00000 0.00402 0.00396 -1.91668 D20 -1.97983 0.00000 0.00000 0.02198 0.02197 -1.95786 D21 -1.23263 0.00000 0.00000 -0.02666 -0.02671 -1.25934 D22 0.90626 -0.00001 0.00000 -0.02997 -0.03001 0.87625 D23 0.92180 0.00000 0.00000 -0.02713 -0.02716 0.89463 D24 3.06069 0.00000 0.00000 -0.03044 -0.03046 3.03022 D25 -0.90397 -0.00002 0.00000 -0.03373 -0.03369 -0.93765 D26 1.23376 -0.00001 0.00000 -0.03328 -0.03325 1.20051 D27 -3.05826 -0.00001 0.00000 -0.03245 -0.03241 -3.09067 D28 -0.92053 -0.00001 0.00000 -0.03200 -0.03197 -0.95250 D29 -0.00098 0.00000 0.00000 0.03738 0.03736 0.03639 D30 0.45469 0.00003 0.00000 0.03360 0.03346 0.48814 D31 -1.80038 0.00000 0.00000 0.03399 0.03394 -1.76644 D32 1.78786 -0.00001 0.00000 0.03004 0.02990 1.81776 D33 -0.45734 0.00001 0.00000 0.03198 0.03212 -0.42522 D34 -0.00167 0.00004 0.00000 0.02819 0.02821 0.02654 D35 -2.25674 0.00001 0.00000 0.02858 0.02869 -2.22805 D36 1.33150 0.00000 0.00000 0.02464 0.02465 1.35615 D37 1.80128 -0.00001 0.00000 0.02901 0.02904 1.83032 D38 2.25694 0.00002 0.00000 0.02523 0.02514 2.28208 D39 0.00187 -0.00001 0.00000 0.02562 0.02562 0.02749 D40 -2.69307 -0.00002 0.00000 0.02168 0.02158 -2.67149 D41 -1.78397 -0.00003 0.00000 0.02219 0.02232 -1.76165 D42 -1.32831 -0.00001 0.00000 0.01840 0.01842 -1.30989 D43 2.69981 -0.00004 0.00000 0.01879 0.01890 2.71870 D44 0.00486 -0.00004 0.00000 0.01485 0.01486 0.01972 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.071791 0.001800 NO RMS Displacement 0.016834 0.001200 NO Predicted change in Energy=-4.940999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144835 -0.185577 0.176781 2 1 0 0.059041 0.045954 1.250483 3 6 0 1.416357 -0.186022 -0.404769 4 1 0 2.285968 0.034557 0.234843 5 6 0 -0.996568 -0.255914 -0.600788 6 1 0 -1.981027 -0.074925 -0.146939 7 1 0 -1.023821 -0.850559 -1.524845 8 6 0 1.573986 -0.249658 -1.776709 9 1 0 2.561378 -0.071770 -2.224833 10 1 0 0.876484 -0.824252 -2.412194 11 1 0 -0.972088 2.120375 -0.890955 12 6 0 -0.739234 1.493708 -1.764111 13 1 0 -1.599577 1.221169 -2.392060 14 6 0 0.531062 1.515767 -2.312153 15 1 0 1.314237 2.140458 -1.858298 16 1 0 0.675745 1.279082 -3.378248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101728 0.000000 3 C 1.398202 2.153132 0.000000 4 H 2.153202 2.447623 1.101808 0.000000 5 C 1.382882 2.152358 2.421883 3.399661 0.000000 6 H 2.153213 2.475738 3.408964 4.285439 1.099043 7 H 2.168753 3.111073 2.765980 3.851576 1.099193 8 C 2.421302 3.397990 1.382432 2.152682 2.826761 9 H 3.408868 4.284083 2.153314 2.477329 3.915407 10 H 2.765142 3.852360 2.174525 3.119456 2.666932 11 H 2.775787 3.154712 3.355669 4.029018 2.394064 12 C 2.714524 3.438170 3.052192 3.908552 2.116770 13 H 3.408937 4.171362 3.876257 4.837987 2.398760 14 C 3.039496 3.882723 2.705171 3.429412 2.898496 15 H 3.304465 3.953098 2.745120 3.124151 3.558616 16 H 3.881408 4.829709 3.396559 4.146816 3.587078 6 7 8 9 10 6 H 0.000000 7 H 1.848372 0.000000 8 C 3.914690 2.678268 0.000000 9 H 4.995107 3.734989 1.098818 0.000000 10 H 3.722666 2.097436 1.104766 1.854778 0.000000 11 H 2.528014 3.038247 3.589444 4.366934 3.795025 12 C 2.572528 2.373568 2.896631 3.681986 2.898878 13 H 2.620292 2.318537 3.551547 4.360413 3.211702 14 C 3.678185 2.938880 2.119225 2.578775 2.367491 15 H 4.323822 3.811022 2.405573 2.565864 3.047611 16 H 4.396946 3.295300 2.389312 2.590517 2.323267 11 12 13 14 15 11 H 0.000000 12 C 1.099697 0.000000 13 H 1.858932 1.099448 0.000000 14 C 2.155184 1.383651 2.152392 0.000000 15 H 2.482627 2.154971 3.101661 1.099812 0.000000 16 H 3.099961 2.157237 2.480527 1.101595 1.860077 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 1.241685 0.718647 -0.291722 2 1 0 1.812994 1.249045 -1.070239 3 6 0 1.267841 -0.679280 -0.282617 4 1 0 1.867533 -1.197867 -1.047745 5 6 0 0.358814 1.422026 0.507127 6 1 0 0.226625 2.502886 0.358255 7 1 0 0.083377 1.063582 1.509064 8 6 0 0.406994 -1.404294 0.520137 9 1 0 0.316815 -2.491322 0.387320 10 1 0 0.092708 -1.033831 1.512352 11 1 0 -1.340135 1.237095 -1.169452 12 6 0 -1.471811 0.665451 -0.239281 13 1 0 -2.027334 1.181471 0.556900 14 6 0 -1.437012 -0.717491 -0.266664 15 1 0 -1.251825 -1.243551 -1.214584 16 1 0 -1.979826 -1.297859 0.496250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749047 3.8596826 2.4562751 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 124.9904940171 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= 0.695D+00 DiagD=T ESCF= 8.801655 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431215 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072668 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.027133 Diff=-0.455D-01 RMSDP= 0.248D-03. It= 5 PL= 0.566D-03 DiagD=F ESCF= 3.039046 Diff= 0.119D-01 RMSDP= 0.128D-03. It= 6 PL= 0.245D-03 DiagD=F ESCF= 3.038944 Diff=-0.102D-03 RMSDP= 0.141D-03. It= 7 PL= 0.657D-04 DiagD=F ESCF= 3.038863 Diff=-0.808D-04 RMSDP= 0.365D-04. It= 8 PL= 0.365D-04 DiagD=F ESCF= 3.038887 Diff= 0.236D-04 RMSDP= 0.275D-04. 3-point extrapolation. It= 9 PL= 0.216D-04 DiagD=F ESCF= 3.038883 Diff=-0.375D-05 RMSDP= 0.513D-04. It= 10 PL= 0.696D-04 DiagD=F ESCF= 3.038879 Diff=-0.400D-05 RMSDP= 0.353D-04. It= 11 PL= 0.270D-04 DiagD=F ESCF= 3.038886 Diff= 0.719D-05 RMSDP= 0.266D-04. It= 12 PL= 0.167D-04 DiagD=F ESCF= 3.038883 Diff=-0.350D-05 RMSDP= 0.543D-04. 3-point extrapolation. It= 13 PL= 0.244D-05 DiagD=F ESCF= 3.038873 Diff=-0.935D-05 RMSDP= 0.691D-05. It= 14 PL= 0.207D-05 DiagD=F ESCF= 3.038879 Diff= 0.569D-05 RMSDP= 0.503D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.038878 Diff=-0.867D-06 RMSDP= 0.105D-04. It= 16 PL= 0.638D-06 DiagD=F ESCF= 3.038878 Diff=-0.349D-06 RMSDP= 0.125D-05. 4-point extrapolation. It= 17 PL= 0.439D-06 DiagD=F ESCF= 3.038878 Diff= 0.191D-06 RMSDP= 0.957D-06. It= 18 PL= 0.401D-06 DiagD=F ESCF= 3.038878 Diff= 0.123D-07 RMSDP= 0.659D-06. It= 19 PL= 0.210D-06 DiagD=F ESCF= 3.038878 Diff=-0.200D-07 RMSDP= 0.500D-06. It= 20 PL= 0.148D-06 DiagD=F ESCF= 3.038878 Diff=-0.123D-08 RMSDP= 0.379D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.038878 Diff=-0.702D-09 RMSDP= 0.106D-05. It= 22 PL= 0.486D-06 DiagD=F ESCF= 3.038878 Diff=-0.260D-09 RMSDP= 0.430D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.038878 Diff= 0.528D-09 RMSDP= 0.325D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.038878 Diff=-0.502D-09 RMSDP= 0.812D-06. It= 25 PL= 0.281D-07 DiagD=F ESCF= 3.038878 Diff=-0.198D-08 RMSDP= 0.508D-07. Energy= 0.111678897568 NIter= 26. Dipole moment= -0.216352 -0.007692 0.049236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690293 0.000299768 -0.001136066 2 1 0.000055581 -0.000193274 0.000006259 3 6 -0.001404702 -0.000472546 -0.000060592 4 1 -0.000062059 -0.000032430 -0.000098800 5 6 -0.000026647 0.000586939 0.001038919 6 1 -0.000013512 0.000173625 0.000172329 7 1 0.000456174 -0.000264149 -0.001048800 8 6 -0.001704363 -0.000353101 -0.001294822 9 1 -0.000041984 -0.000029228 0.000022058 10 1 0.001741642 0.001026866 0.001988356 11 1 -0.000025475 -0.000056055 -0.000008795 12 6 0.000778897 -0.000283155 0.000311682 13 1 -0.000598175 -0.000088533 -0.000031573 14 6 0.000453324 -0.000576898 -0.000509093 15 1 -0.000180055 0.000155465 -0.000349492 16 1 -0.000118937 0.000106705 0.000998431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988356 RMS 0.000690387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313946 RMS 0.000358101 Search for a saddle point. Step number 50 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.06669 0.00191 0.00456 0.00721 0.01227 Eigenvalues --- 0.01579 0.01960 0.02324 0.02566 0.02751 Eigenvalues --- 0.03202 0.03751 0.03847 0.04364 0.04442 Eigenvalues --- 0.05251 0.05945 0.06347 0.08029 0.08656 Eigenvalues --- 0.09746 0.09976 0.11261 0.11649 0.12049 Eigenvalues --- 0.12479 0.16423 0.17885 0.24746 0.25609 Eigenvalues --- 0.28206 0.30029 0.36996 0.37763 0.39401 Eigenvalues --- 0.40261 0.41747 0.42100 0.49422 0.74356 Eigenvalues --- 0.78955 0.893481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00174 0.15202 -0.14413 0.00138 -0.14381 R6 R7 R8 R9 R10 1 -0.00418 -0.03576 0.47624 0.21921 0.08715 R11 R12 R13 R14 R15 1 0.01804 -0.00088 -0.04979 0.45088 0.06951 R16 R17 R18 R19 R20 1 0.05735 -0.15664 -0.01449 -0.03379 -0.15509 R21 R22 A1 A2 A3 1 -0.01033 -0.02953 -0.04951 0.01178 0.04407 A4 A5 A6 A7 A8 1 -0.04717 0.03553 0.01574 0.03981 -0.04125 A9 A10 A11 A12 A13 1 -0.01463 -0.04104 0.08220 -0.01855 -0.04530 A14 A15 A16 A17 A18 1 0.04557 -0.00468 -0.00458 -0.01631 0.02941 A19 A20 A21 A22 A23 1 -0.01354 -0.05531 -0.07600 0.00077 -0.09107 A24 A25 A26 A27 A28 1 0.00498 -0.11968 0.01208 0.17179 0.00402 A29 A30 A31 A32 A33 1 -0.00730 0.00744 -0.02614 -0.00339 0.16322 A34 D1 D2 D3 D4 1 -0.09571 0.01835 -0.00960 0.05920 0.03125 D5 D6 D7 D8 D9 1 0.05703 -0.18379 0.03986 -0.01084 0.02192 D10 D11 D12 D13 D14 1 -0.21891 0.00475 -0.04595 -0.03315 0.17667 D15 D16 D17 D18 D19 1 -0.03052 0.02044 -0.05523 0.15459 -0.05260 D20 D21 D22 D23 D24 1 -0.00164 -0.04598 -0.06583 -0.01465 -0.03450 D25 D26 D27 D28 D29 1 0.01908 0.01319 -0.02375 -0.02964 0.02642 D30 D31 D32 D33 D34 1 0.00422 0.03461 -0.10616 0.04698 0.02478 D35 D36 D37 D38 D39 1 0.05517 -0.08560 -0.06272 -0.08492 -0.05453 D40 D41 D42 D43 D44 1 -0.19530 0.06807 0.04587 0.07626 -0.06451 RFO step: Lambda0=1.329281218D-07 Lambda=-9.48403628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01382414 RMS(Int)= 0.00018106 Iteration 2 RMS(Cart)= 0.00013828 RMS(Int)= 0.00006289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08196 -0.00004 0.00000 0.00023 0.00023 2.08220 R2 2.64222 -0.00128 0.00000 -0.00220 -0.00216 2.64005 R3 2.61327 -0.00076 0.00000 -0.00154 -0.00151 2.61176 R4 2.08212 -0.00011 0.00000 0.00009 0.00009 2.08220 R5 2.61242 -0.00059 0.00000 -0.00088 -0.00088 2.61154 R6 2.07689 0.00011 0.00000 -0.00014 -0.00014 2.07675 R7 2.07717 0.00082 0.00000 0.00365 0.00373 2.08090 R8 4.00012 -0.00017 0.00000 0.00043 0.00046 4.00057 R9 4.53300 -0.00018 0.00000 -0.01839 -0.01842 4.51458 R10 4.48539 -0.00005 0.00000 -0.00740 -0.00755 4.47785 R11 4.38140 -0.00003 0.00000 -0.00844 -0.00833 4.37307 R12 2.07647 -0.00005 0.00000 0.00008 0.00008 2.07654 R13 2.08771 -0.00231 0.00000 -0.00850 -0.00846 2.07925 R14 4.00476 -0.00019 0.00000 0.00241 0.00237 4.00712 R15 4.51514 -0.00036 0.00000 0.00453 0.00451 4.51965 R16 4.47391 -0.00039 0.00000 0.00240 0.00230 4.47620 R17 4.39034 0.00024 0.00000 -0.01185 -0.01175 4.37859 R18 2.07813 -0.00003 0.00000 -0.00017 -0.00017 2.07796 R19 2.07766 0.00054 0.00000 0.00201 0.00203 2.07969 R20 2.61472 -0.00020 0.00000 -0.00079 -0.00082 2.61390 R21 2.07834 -0.00018 0.00000 -0.00059 -0.00059 2.07776 R22 2.08171 -0.00085 0.00000 -0.00320 -0.00316 2.07855 A1 2.06716 -0.00006 0.00000 -0.00087 -0.00087 2.06629 A2 2.08793 0.00004 0.00000 0.00001 0.00002 2.08795 A3 2.11381 0.00003 0.00000 0.00123 0.00120 2.11501 A4 2.06717 -0.00011 0.00000 -0.00045 -0.00043 2.06673 A5 2.11353 0.00028 0.00000 0.00176 0.00170 2.11523 A6 2.08901 -0.00017 0.00000 -0.00116 -0.00113 2.08788 A7 2.09296 0.00007 0.00000 0.00086 0.00086 2.09382 A8 2.11843 -0.00048 0.00000 -0.00301 -0.00294 2.11549 A9 1.73821 0.00005 0.00000 -0.00306 -0.00305 1.73516 A10 2.20937 0.00021 0.00000 0.00124 0.00111 2.21048 A11 1.99768 0.00044 0.00000 0.00513 0.00505 2.00273 A12 1.77187 0.00001 0.00000 0.00082 0.00086 1.77273 A13 1.55259 -0.00014 0.00000 -0.00956 -0.00952 1.54307 A14 2.09409 0.00012 0.00000 0.00000 0.00000 2.09409 A15 2.12094 -0.00029 0.00000 -0.00496 -0.00488 2.11606 A16 1.72772 0.00001 0.00000 0.00605 0.00606 1.73378 A17 2.20544 -0.00017 0.00000 0.00355 0.00333 2.20877 A18 2.00088 0.00003 0.00000 0.00227 0.00219 2.00306 A19 1.77656 -0.00010 0.00000 -0.00181 -0.00179 1.77477 A20 1.53166 0.00006 0.00000 0.00988 0.00994 1.54160 A21 1.57971 0.00001 0.00000 0.00692 0.00703 1.58674 A22 1.92034 0.00003 0.00000 -0.00044 -0.00061 1.91973 A23 2.04586 0.00026 0.00000 0.01158 0.01159 2.05744 A24 1.73731 -0.00020 0.00000 -0.01280 -0.01288 1.72443 A25 2.01424 -0.00021 0.00000 -0.00228 -0.00227 2.01197 A26 2.09417 -0.00008 0.00000 0.00061 0.00060 2.09476 A27 2.08995 0.00032 0.00000 0.00328 0.00330 2.09324 A28 1.91607 -0.00029 0.00000 0.00203 0.00184 1.91791 A29 1.58926 0.00032 0.00000 -0.00326 -0.00314 1.58612 A30 1.70614 -0.00006 0.00000 0.01306 0.01294 1.71908 A31 2.06570 -0.00020 0.00000 -0.00800 -0.00801 2.05769 A32 2.09366 0.00002 0.00000 0.00112 0.00111 2.09477 A33 2.09494 -0.00014 0.00000 -0.00149 -0.00142 2.09352 A34 2.01294 0.00008 0.00000 -0.00005 -0.00007 2.01287 D1 0.01129 -0.00012 0.00000 -0.00292 -0.00292 0.00837 D2 -2.95403 -0.00011 0.00000 -0.00372 -0.00368 -2.95771 D3 2.97136 -0.00001 0.00000 -0.00064 -0.00068 2.97068 D4 0.00604 0.00001 0.00000 -0.00144 -0.00144 0.00461 D5 0.00659 0.00004 0.00000 0.00093 0.00094 0.00754 D6 -2.70858 -0.00013 0.00000 -0.00845 -0.00846 -2.71704 D7 1.91470 0.00012 0.00000 0.00021 0.00027 1.91497 D8 1.99000 0.00010 0.00000 -0.01196 -0.01199 1.97800 D9 -2.95135 -0.00006 0.00000 -0.00129 -0.00123 -2.95258 D10 0.61666 -0.00024 0.00000 -0.01067 -0.01064 0.60602 D11 -1.04325 0.00002 0.00000 -0.00200 -0.00190 -1.04515 D12 -0.96795 0.00000 0.00000 -0.01418 -0.01417 -0.98212 D13 2.95367 0.00005 0.00000 -0.00462 -0.00467 2.94900 D14 -0.59439 -0.00035 0.00000 -0.01183 -0.01185 -0.60625 D15 1.04646 0.00012 0.00000 -0.00646 -0.00655 1.03991 D16 1.00528 -0.00001 0.00000 -0.02308 -0.02314 0.98214 D17 -0.00947 0.00006 0.00000 -0.00550 -0.00551 -0.01498 D18 2.72565 -0.00034 0.00000 -0.01272 -0.01269 2.71296 D19 -1.91668 0.00013 0.00000 -0.00734 -0.00738 -1.92407 D20 -1.95786 -0.00001 0.00000 -0.02396 -0.02398 -1.98184 D21 -1.25934 -0.00011 0.00000 0.01994 0.01990 -1.23944 D22 0.87625 -0.00019 0.00000 0.02353 0.02349 0.89974 D23 0.89463 -0.00002 0.00000 0.02006 0.02003 0.91467 D24 3.03022 -0.00009 0.00000 0.02364 0.02363 3.05385 D25 -0.93765 0.00010 0.00000 0.02881 0.02883 -0.90882 D26 1.20051 0.00019 0.00000 0.02911 0.02913 1.22964 D27 -3.09067 0.00000 0.00000 0.02725 0.02727 -3.06340 D28 -0.95250 0.00008 0.00000 0.02756 0.02757 -0.92493 D29 0.03639 0.00013 0.00000 -0.03037 -0.03038 0.00601 D30 0.48814 -0.00039 0.00000 -0.02690 -0.02699 0.46115 D31 -1.76644 -0.00009 0.00000 -0.02820 -0.02823 -1.79467 D32 1.81776 0.00001 0.00000 -0.02711 -0.02722 1.79054 D33 -0.42522 0.00000 0.00000 -0.02634 -0.02624 -0.45146 D34 0.02654 -0.00052 0.00000 -0.02287 -0.02285 0.00368 D35 -2.22805 -0.00022 0.00000 -0.02417 -0.02409 -2.25214 D36 1.35615 -0.00012 0.00000 -0.02308 -0.02308 1.33308 D37 1.83032 0.00012 0.00000 -0.02164 -0.02162 1.80870 D38 2.28208 -0.00040 0.00000 -0.01817 -0.01823 2.26384 D39 0.02749 -0.00010 0.00000 -0.01947 -0.01947 0.00802 D40 -2.67149 0.00000 0.00000 -0.01839 -0.01846 -2.68995 D41 -1.76165 0.00014 0.00000 -0.01819 -0.01810 -1.77975 D42 -1.30989 -0.00037 0.00000 -0.01472 -0.01471 -1.32461 D43 2.71870 -0.00008 0.00000 -0.01602 -0.01595 2.70275 D44 0.01972 0.00002 0.00000 -0.01494 -0.01494 0.00479 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.060979 0.001800 NO RMS Displacement 0.013820 0.001200 NO Predicted change in Energy=-4.808110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140339 -0.189356 0.174670 2 1 0 0.050900 0.035692 1.249580 3 6 0 1.413250 -0.185879 -0.401049 4 1 0 2.279574 0.033834 0.243381 5 6 0 -0.997982 -0.257800 -0.606158 6 1 0 -1.984449 -0.081090 -0.155173 7 1 0 -1.015679 -0.842609 -1.539032 8 6 0 1.579039 -0.245309 -1.771747 9 1 0 2.567817 -0.059943 -2.213842 10 1 0 0.892857 -0.827529 -2.404847 11 1 0 -0.950296 2.127305 -0.878385 12 6 0 -0.735637 1.500346 -1.755871 13 1 0 -1.610235 1.234287 -2.368603 14 6 0 0.526311 1.511182 -2.322135 15 1 0 1.317532 2.140962 -1.890567 16 1 0 0.653439 1.258298 -3.385017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101852 0.000000 3 C 1.397056 2.151667 0.000000 4 H 2.151943 2.445287 1.101854 0.000000 5 C 1.382084 2.151757 2.421009 3.398403 0.000000 6 H 2.152962 2.475806 3.408195 4.284151 1.098968 7 H 2.167924 3.112132 2.761520 3.847576 1.101167 8 C 2.421059 3.397439 1.381966 2.151607 2.828390 9 H 3.407989 4.282442 2.152929 2.475848 3.916468 10 H 2.761785 3.848231 2.167424 3.110955 2.671170 11 H 2.768633 3.147297 3.341410 4.009121 2.401064 12 C 2.710981 3.434617 3.049035 3.903738 2.117013 13 H 3.399928 4.157794 3.876803 4.836752 2.389015 14 C 3.045462 3.893614 2.712424 3.440692 2.897817 15 H 3.328868 3.987109 2.764419 3.149484 3.572866 16 H 3.876899 4.830870 3.401032 4.160397 3.570406 6 7 8 9 10 6 H 0.000000 7 H 1.852969 0.000000 8 C 3.916469 2.672729 0.000000 9 H 4.996168 3.729527 1.098859 0.000000 10 H 3.727881 2.095799 1.100291 1.852339 0.000000 11 H 2.543525 3.043209 3.581192 4.352542 3.802414 12 C 2.573462 2.369574 2.899188 3.681990 2.914133 13 H 2.601832 2.314127 3.566078 4.376654 3.243127 14 C 3.678990 2.920841 2.120477 2.578353 2.368705 15 H 4.341910 3.803833 2.403496 2.551804 3.042494 16 H 4.379989 3.256904 2.391696 2.602739 2.317052 11 12 13 14 15 11 H 0.000000 12 C 1.099608 0.000000 13 H 1.858427 1.100522 0.000000 14 C 2.155085 1.383216 2.154915 0.000000 15 H 2.483494 2.155002 3.101999 1.099502 0.000000 16 H 3.100055 2.154585 2.481510 1.099923 1.858358 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 1.244966 0.714725 -0.287686 2 1 0 1.822207 1.245786 -1.061537 3 6 0 1.265745 -0.682174 -0.285014 4 1 0 1.864882 -1.199109 -1.051758 5 6 0 0.364032 1.418793 0.511312 6 1 0 0.237516 2.500974 0.367756 7 1 0 0.078286 1.049556 1.508599 8 6 0 0.402615 -1.409334 0.512529 9 1 0 0.306481 -2.494717 0.370428 10 1 0 0.101362 -1.046115 1.506491 11 1 0 -1.322540 1.228870 -1.187075 12 6 0 -1.465419 0.672846 -0.249226 13 1 0 -2.015812 1.211261 0.537111 14 6 0 -1.446367 -0.710227 -0.254895 15 1 0 -1.280818 -1.254258 -1.195920 16 1 0 -1.984994 -1.270022 0.523784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772999 3.8580263 2.4539229 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 125.0024198244 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= 8.788577 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428220 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071179 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.026029 Diff=-0.451D-01 RMSDP= 0.256D-03. It= 5 PL= 0.557D-03 DiagD=F ESCF= 3.037824 Diff= 0.118D-01 RMSDP= 0.141D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037706 Diff=-0.118D-03 RMSDP= 0.165D-03. It= 7 PL= 0.653D-04 DiagD=F ESCF= 3.037598 Diff=-0.108D-03 RMSDP= 0.467D-04. It= 8 PL= 0.370D-04 DiagD=F ESCF= 3.037626 Diff= 0.282D-04 RMSDP= 0.353D-04. 3-point extrapolation. It= 9 PL= 0.223D-04 DiagD=F ESCF= 3.037620 Diff=-0.616D-05 RMSDP= 0.689D-04. It= 10 PL= 0.735D-04 DiagD=F ESCF= 3.037614 Diff=-0.568D-05 RMSDP= 0.444D-04. It= 11 PL= 0.274D-04 DiagD=F ESCF= 3.037624 Diff= 0.104D-04 RMSDP= 0.335D-04. It= 12 PL= 0.173D-04 DiagD=F ESCF= 3.037619 Diff=-0.553D-05 RMSDP= 0.722D-04. 3-point extrapolation. It= 13 PL= 0.292D-05 DiagD=F ESCF= 3.037603 Diff=-0.162D-04 RMSDP= 0.775D-05. It= 14 PL= 0.221D-05 DiagD=F ESCF= 3.037613 Diff= 0.103D-04 RMSDP= 0.569D-05. It= 15 PL= 0.147D-05 DiagD=F ESCF= 3.037612 Diff=-0.129D-05 RMSDP= 0.123D-04. It= 16 PL= 0.730D-06 DiagD=F ESCF= 3.037611 Diff=-0.471D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.467D-06 DiagD=F ESCF= 3.037611 Diff= 0.268D-06 RMSDP= 0.101D-05. It= 18 PL= 0.438D-06 DiagD=F ESCF= 3.037611 Diff= 0.159D-07 RMSDP= 0.691D-06. It= 19 PL= 0.216D-06 DiagD=F ESCF= 3.037611 Diff=-0.245D-07 RMSDP= 0.524D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037611 Diff=-0.136D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.121D-06 DiagD=F ESCF= 3.037611 Diff=-0.771D-09 RMSDP= 0.108D-05. It= 22 PL= 0.505D-06 DiagD=F ESCF= 3.037611 Diff=-0.306D-09 RMSDP= 0.453D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037611 Diff= 0.608D-09 RMSDP= 0.342D-06. It= 24 PL= 0.106D-06 DiagD=F ESCF= 3.037611 Diff=-0.571D-09 RMSDP= 0.919D-06. It= 25 PL= 0.494D-07 DiagD=F ESCF= 3.037611 Diff=-0.247D-08 RMSDP= 0.379D-07. Energy= 0.111632351076 NIter= 26. Dipole moment= -0.214887 -0.002297 0.049600 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095401 0.000098001 0.000073300 2 1 -0.000003234 -0.000161346 0.000033884 3 6 0.000232482 -0.000000722 0.000065349 4 1 -0.000025549 0.000136214 -0.000006767 5 6 -0.000106774 0.000029808 -0.000237741 6 1 0.000021416 -0.000016741 -0.000050590 7 1 0.000004597 0.000146100 0.000216782 8 6 -0.000003692 0.000313096 -0.000023262 9 1 -0.000001016 -0.000010805 -0.000017299 10 1 -0.000172227 -0.000148676 -0.000192767 11 1 0.000033961 -0.000034057 0.000037060 12 6 -0.000121858 -0.000238922 -0.000044772 13 1 0.000103899 0.000183034 0.000049220 14 6 0.000026518 -0.000322292 0.000286237 15 1 -0.000001993 0.000096545 -0.000045416 16 1 0.000108869 -0.000069237 -0.000143217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322292 RMS 0.000130435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270556 RMS 0.000062398 Search for a saddle point. Step number 51 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.06444 0.00060 0.00653 0.00939 0.01096 Eigenvalues --- 0.01569 0.01944 0.02315 0.02555 0.02698 Eigenvalues --- 0.03182 0.03755 0.03838 0.04321 0.04413 Eigenvalues --- 0.05173 0.05917 0.06314 0.07996 0.08561 Eigenvalues --- 0.09668 0.09951 0.11295 0.11588 0.12054 Eigenvalues --- 0.12300 0.15373 0.17755 0.24675 0.25622 Eigenvalues --- 0.28219 0.30180 0.37002 0.37771 0.39407 Eigenvalues --- 0.40261 0.41749 0.42098 0.49506 0.74360 Eigenvalues --- 0.78938 0.893921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00178 0.15528 -0.14479 0.00120 -0.14412 R6 R7 R8 R9 R10 1 -0.00529 -0.03768 0.49502 0.22232 0.04589 R11 R12 R13 R14 R15 1 -0.04559 -0.00085 -0.04010 0.44020 0.08791 R16 R17 R18 R19 R20 1 0.10016 -0.08080 -0.01461 -0.03932 -0.15684 R21 R22 A1 A2 A3 1 -0.00824 -0.02344 -0.05108 0.01049 0.04704 A4 A5 A6 A7 A8 1 -0.04828 0.03234 0.01847 0.04197 -0.02729 A9 A10 A11 A12 A13 1 -0.01652 -0.04711 0.07412 -0.01155 -0.03497 A14 A15 A16 A17 A18 1 0.04846 -0.01101 -0.00356 -0.01354 0.02862 A19 A20 A21 A22 A23 1 -0.02544 -0.07128 -0.08375 0.00358 -0.09697 A24 A25 A26 A27 A28 1 0.01101 -0.11041 0.01299 0.16623 0.00189 A29 A30 A31 A32 A33 1 -0.00065 0.00384 -0.02034 -0.00730 0.16757 A34 D1 D2 D3 D4 1 -0.10403 -0.00708 -0.02523 0.03479 0.01663 D5 D6 D7 D8 D9 1 0.06451 -0.20102 0.05527 0.00972 0.02828 D10 D11 D12 D13 D14 1 -0.23724 0.01905 -0.02650 -0.03044 0.16267 D15 D16 D17 D18 D19 1 -0.01544 0.04259 -0.04224 0.15087 -0.02724 D20 D21 D22 D23 D24 1 0.03079 -0.04511 -0.06701 -0.00975 -0.03166 D25 D26 D27 D28 D29 1 0.01713 0.00933 -0.02517 -0.03297 0.02575 D30 D31 D32 D33 D34 1 0.00037 0.02900 -0.08908 0.04044 0.01506 D35 D36 D37 D38 D39 1 0.04368 -0.07439 -0.07094 -0.09631 -0.06769 D40 D41 D42 D43 D44 1 -0.18577 0.07616 0.05078 0.07940 -0.03867 RFO step: Lambda0=4.407506147D-07 Lambda=-5.59471610D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00720739 RMS(Int)= 0.00004609 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00001583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00000 0.00000 -0.00004 -0.00004 2.08215 R2 2.64005 0.00017 0.00000 0.00164 0.00165 2.64170 R3 2.61176 0.00009 0.00000 -0.00040 -0.00040 2.61136 R4 2.08220 0.00000 0.00000 -0.00001 -0.00001 2.08219 R5 2.61154 0.00011 0.00000 -0.00032 -0.00031 2.61122 R6 2.07675 -0.00004 0.00000 -0.00018 -0.00018 2.07657 R7 2.08090 -0.00019 0.00000 -0.00196 -0.00195 2.07895 R8 4.00057 -0.00007 0.00000 -0.00016 -0.00018 4.00040 R9 4.51458 -0.00003 0.00000 -0.00525 -0.00525 4.50933 R10 4.47785 -0.00012 0.00000 -0.00173 -0.00175 4.47610 R11 4.37307 0.00004 0.00000 0.00400 0.00402 4.37709 R12 2.07654 0.00000 0.00000 0.00002 0.00002 2.07656 R13 2.07925 0.00027 0.00000 0.00262 0.00263 2.08188 R14 4.00712 -0.00019 0.00000 0.00095 0.00094 4.00807 R15 4.51965 -0.00009 0.00000 0.00116 0.00116 4.52081 R16 4.47620 0.00002 0.00000 -0.00118 -0.00120 4.47501 R17 4.37859 -0.00001 0.00000 -0.01130 -0.01129 4.36730 R18 2.07796 0.00000 0.00000 0.00004 0.00004 2.07800 R19 2.07969 -0.00013 0.00000 -0.00142 -0.00141 2.07827 R20 2.61390 0.00001 0.00000 -0.00075 -0.00076 2.61314 R21 2.07776 0.00004 0.00000 0.00030 0.00030 2.07806 R22 2.07855 0.00020 0.00000 0.00155 0.00155 2.08010 A1 2.06629 0.00001 0.00000 -0.00047 -0.00046 2.06583 A2 2.08795 0.00000 0.00000 0.00020 0.00021 2.08816 A3 2.11501 0.00000 0.00000 -0.00006 -0.00008 2.11492 A4 2.06673 0.00000 0.00000 -0.00081 -0.00080 2.06593 A5 2.11523 -0.00003 0.00000 0.00004 0.00002 2.11525 A6 2.08788 0.00003 0.00000 0.00057 0.00058 2.08845 A7 2.09382 0.00000 0.00000 0.00073 0.00073 2.09456 A8 2.11549 0.00001 0.00000 0.00183 0.00184 2.11733 A9 1.73516 -0.00004 0.00000 -0.00374 -0.00374 1.73143 A10 2.21048 -0.00006 0.00000 -0.00259 -0.00265 2.20783 A11 2.00273 -0.00002 0.00000 -0.00126 -0.00127 2.00145 A12 1.77273 0.00003 0.00000 0.00102 0.00103 1.77375 A13 1.54307 0.00002 0.00000 -0.00486 -0.00484 1.53822 A14 2.09409 0.00000 0.00000 0.00020 0.00020 2.09429 A15 2.11606 0.00000 0.00000 0.00032 0.00033 2.11639 A16 1.73378 -0.00004 0.00000 0.00118 0.00117 1.73495 A17 2.20877 0.00003 0.00000 0.00076 0.00072 2.20949 A18 2.00306 -0.00001 0.00000 -0.00042 -0.00043 2.00263 A19 1.77477 0.00001 0.00000 0.00017 0.00017 1.77494 A20 1.54160 -0.00004 0.00000 0.00440 0.00441 1.54601 A21 1.58674 0.00000 0.00000 0.00298 0.00301 1.58976 A22 1.91973 0.00000 0.00000 -0.00102 -0.00108 1.91864 A23 2.05744 -0.00003 0.00000 0.00415 0.00415 2.06159 A24 1.72443 0.00000 0.00000 -0.00649 -0.00651 1.71792 A25 2.01197 -0.00001 0.00000 0.00020 0.00019 2.01215 A26 2.09476 0.00000 0.00000 -0.00029 -0.00029 2.09447 A27 2.09324 -0.00001 0.00000 0.00033 0.00035 2.09359 A28 1.91791 0.00008 0.00000 0.00155 0.00149 1.91940 A29 1.58612 -0.00003 0.00000 -0.00381 -0.00378 1.58234 A30 1.71908 0.00004 0.00000 0.00680 0.00678 1.72586 A31 2.05769 0.00003 0.00000 -0.00448 -0.00448 2.05321 A32 2.09477 -0.00001 0.00000 0.00055 0.00055 2.09532 A33 2.09352 0.00002 0.00000 0.00178 0.00180 2.09532 A34 2.01287 -0.00003 0.00000 -0.00147 -0.00148 2.01138 D1 0.00837 -0.00008 0.00000 0.00052 0.00052 0.00889 D2 -2.95771 -0.00007 0.00000 0.00175 0.00177 -2.95594 D3 2.97068 -0.00006 0.00000 -0.00158 -0.00159 2.96909 D4 0.00461 -0.00005 0.00000 -0.00034 -0.00034 0.00426 D5 0.00754 0.00004 0.00000 -0.00484 -0.00484 0.00270 D6 -2.71704 0.00005 0.00000 -0.00820 -0.00821 -2.72525 D7 1.91497 0.00005 0.00000 -0.00582 -0.00582 1.90915 D8 1.97800 0.00002 0.00000 -0.01409 -0.01408 1.96392 D9 -2.95258 0.00002 0.00000 -0.00265 -0.00264 -2.95522 D10 0.60602 0.00004 0.00000 -0.00601 -0.00600 0.60002 D11 -1.04515 0.00004 0.00000 -0.00363 -0.00361 -1.04877 D12 -0.98212 0.00000 0.00000 -0.01190 -0.01188 -0.99400 D13 2.94900 0.00001 0.00000 -0.00105 -0.00106 2.94793 D14 -0.60625 0.00000 0.00000 -0.00087 -0.00088 -0.60713 D15 1.03991 0.00002 0.00000 -0.00211 -0.00213 1.03778 D16 0.98214 0.00004 0.00000 -0.00882 -0.00884 0.97330 D17 -0.01498 0.00002 0.00000 0.00034 0.00033 -0.01465 D18 2.71296 0.00001 0.00000 0.00051 0.00051 2.71347 D19 -1.92407 0.00003 0.00000 -0.00073 -0.00073 -1.92480 D20 -1.98184 0.00005 0.00000 -0.00744 -0.00744 -1.98928 D21 -1.23944 0.00004 0.00000 0.01448 0.01447 -1.22496 D22 0.89974 0.00004 0.00000 0.01522 0.01521 0.91496 D23 0.91467 0.00004 0.00000 0.01428 0.01428 0.92895 D24 3.05385 0.00004 0.00000 0.01502 0.01502 3.06887 D25 -0.90882 0.00000 0.00000 0.01386 0.01386 -0.89496 D26 1.22964 -0.00001 0.00000 0.01317 0.01317 1.24281 D27 -3.06340 0.00000 0.00000 0.01316 0.01316 -3.05024 D28 -0.92493 -0.00001 0.00000 0.01247 0.01247 -0.91246 D29 0.00601 -0.00004 0.00000 -0.01686 -0.01686 -0.01085 D30 0.46115 0.00003 0.00000 -0.01307 -0.01309 0.44806 D31 -1.79467 -0.00004 0.00000 -0.01338 -0.01338 -1.80806 D32 1.79054 0.00002 0.00000 -0.01522 -0.01524 1.77530 D33 -0.45146 0.00000 0.00000 -0.01362 -0.01360 -0.46506 D34 0.00368 0.00007 0.00000 -0.00983 -0.00983 -0.00615 D35 -2.25214 0.00000 0.00000 -0.01014 -0.01012 -2.26227 D36 1.33308 0.00005 0.00000 -0.01198 -0.01198 1.32110 D37 1.80870 -0.00004 0.00000 -0.01395 -0.01394 1.79476 D38 2.26384 0.00002 0.00000 -0.01015 -0.01017 2.25367 D39 0.00802 -0.00004 0.00000 -0.01046 -0.01046 -0.00244 D40 -2.68995 0.00001 0.00000 -0.01231 -0.01232 -2.70227 D41 -1.77975 -0.00009 0.00000 -0.01331 -0.01329 -1.79304 D42 -1.32461 -0.00002 0.00000 -0.00952 -0.00952 -1.33413 D43 2.70275 -0.00009 0.00000 -0.00982 -0.00981 2.69294 D44 0.00479 -0.00004 0.00000 -0.01167 -0.01166 -0.00688 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.026391 0.001800 NO RMS Displacement 0.007207 0.001200 NO Predicted change in Energy=-2.604974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137528 -0.190246 0.173571 2 1 0 0.045350 0.036654 1.247836 3 6 0 1.412624 -0.184346 -0.399406 4 1 0 2.276266 0.038583 0.247507 5 6 0 -0.998519 -0.260824 -0.610001 6 1 0 -1.986913 -0.088581 -0.161745 7 1 0 -1.012985 -0.840010 -1.545218 8 6 0 1.581885 -0.243834 -1.769509 9 1 0 2.571077 -0.055632 -2.209504 10 1 0 0.898260 -0.828942 -2.405129 11 1 0 -0.937079 2.128361 -0.868480 12 6 0 -0.733700 1.503190 -1.749946 13 1 0 -1.614343 1.244744 -2.355897 14 6 0 0.523454 1.507937 -2.325896 15 1 0 1.319877 2.138345 -1.904532 16 1 0 0.643996 1.246992 -3.388447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101828 0.000000 3 C 1.397929 2.152134 0.000000 4 H 2.152215 2.444923 1.101849 0.000000 5 C 1.381872 2.151677 2.421530 3.398409 0.000000 6 H 2.153143 2.476428 3.409179 4.284665 1.098874 7 H 2.167974 3.112838 2.761586 3.847721 1.100135 8 C 2.421693 3.397644 1.381800 2.151808 2.828999 9 H 3.408713 4.282641 2.152914 2.476428 3.916954 10 H 2.763393 3.849787 2.168640 3.112551 2.672642 11 H 2.759818 3.133560 3.330127 3.992266 2.403912 12 C 2.706784 3.427001 3.046053 3.898049 2.116920 13 H 3.395064 4.147403 3.877200 4.834188 2.386237 14 C 3.046326 3.894203 2.714002 3.442928 2.896414 15 H 3.337484 3.997368 2.769278 3.155147 3.578657 16 H 3.874291 4.828914 3.402041 4.164699 3.562461 6 7 8 9 10 6 H 0.000000 7 H 1.851264 0.000000 8 C 3.917311 2.671906 0.000000 9 H 4.996966 3.728542 1.098870 0.000000 10 H 3.728958 2.095812 1.101684 1.853265 0.000000 11 H 2.552735 3.045483 3.575520 4.344575 3.804656 12 C 2.574229 2.368649 2.900759 3.682752 2.920856 13 H 2.594391 2.316254 3.574295 4.385219 3.258186 14 C 3.678907 2.912552 2.120977 2.578963 2.368071 15 H 4.351019 3.800257 2.400345 2.544021 3.038610 16 H 4.372304 3.240163 2.392312 2.607753 2.311075 11 12 13 14 15 11 H 0.000000 12 C 1.099629 0.000000 13 H 1.857922 1.099774 0.000000 14 C 2.154564 1.382815 2.154146 0.000000 15 H 2.483416 2.155109 3.100306 1.099660 0.000000 16 H 3.102715 2.156007 2.483195 1.100743 1.858313 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 1.244285 0.715425 -0.286170 2 1 0 1.819312 1.247932 -1.060641 3 6 0 1.264989 -0.682351 -0.287066 4 1 0 1.862366 -1.196609 -1.056969 5 6 0 0.364269 1.417310 0.515390 6 1 0 0.238931 2.500209 0.377028 7 1 0 0.074246 1.044654 1.509025 8 6 0 0.402981 -1.411418 0.509661 9 1 0 0.305713 -2.496295 0.364418 10 1 0 0.103120 -1.050958 1.506586 11 1 0 -1.311154 1.221502 -1.197330 12 6 0 -1.462015 0.674442 -0.255442 13 1 0 -2.013936 1.221818 0.522546 14 6 0 -1.448623 -0.708293 -0.249100 15 1 0 -1.289473 -1.261793 -1.185882 16 1 0 -1.984444 -1.261156 0.537586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746663 3.8604584 2.4548883 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 125.0074572462 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= 8.789686 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.428065 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071233 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026179 Diff=-0.451D-01 RMSDP= 0.258D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037950 Diff= 0.118D-01 RMSDP= 0.145D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037827 Diff=-0.123D-03 RMSDP= 0.172D-03. It= 7 PL= 0.631D-04 DiagD=F ESCF= 3.037711 Diff=-0.116D-03 RMSDP= 0.492D-04. It= 8 PL= 0.357D-04 DiagD=F ESCF= 3.037740 Diff= 0.298D-04 RMSDP= 0.372D-04. 3-point extrapolation. It= 9 PL= 0.216D-04 DiagD=F ESCF= 3.037734 Diff=-0.685D-05 RMSDP= 0.731D-04. It= 10 PL= 0.712D-04 DiagD=F ESCF= 3.037727 Diff=-0.621D-05 RMSDP= 0.467D-04. It= 11 PL= 0.263D-04 DiagD=F ESCF= 3.037739 Diff= 0.114D-04 RMSDP= 0.352D-04. It= 12 PL= 0.167D-04 DiagD=F ESCF= 3.037733 Diff=-0.613D-05 RMSDP= 0.766D-04. 3-point extrapolation. It= 13 PL= 0.297D-05 DiagD=F ESCF= 3.037714 Diff=-0.182D-04 RMSDP= 0.800D-05. It= 14 PL= 0.219D-05 DiagD=F ESCF= 3.037726 Diff= 0.116D-04 RMSDP= 0.588D-05. It= 15 PL= 0.147D-05 DiagD=F ESCF= 3.037725 Diff=-0.140D-05 RMSDP= 0.128D-04. It= 16 PL= 0.728D-06 DiagD=F ESCF= 3.037724 Diff=-0.510D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.468D-06 DiagD=F ESCF= 3.037724 Diff= 0.293D-06 RMSDP= 0.102D-05. It= 18 PL= 0.439D-06 DiagD=F ESCF= 3.037724 Diff= 0.171D-07 RMSDP= 0.698D-06. It= 19 PL= 0.217D-06 DiagD=F ESCF= 3.037724 Diff=-0.258D-07 RMSDP= 0.529D-06. It= 20 PL= 0.158D-06 DiagD=F ESCF= 3.037724 Diff=-0.139D-08 RMSDP= 0.400D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037724 Diff=-0.792D-09 RMSDP= 0.121D-05. It= 22 PL= 0.536D-06 DiagD=F ESCF= 3.037724 Diff=-0.259D-09 RMSDP= 0.449D-06. It= 23 PL= 0.138D-06 DiagD=F ESCF= 3.037724 Diff= 0.528D-09 RMSDP= 0.339D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037724 Diff=-0.566D-09 RMSDP= 0.836D-06. It= 25 PL= 0.606D-07 DiagD=F ESCF= 3.037724 Diff=-0.209D-08 RMSDP= 0.544D-07. Energy= 0.111636502592 NIter= 26. Dipole moment= -0.215241 -0.001113 0.049649 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332748 0.000057449 -0.000299609 2 1 -0.000001379 -0.000286278 0.000045531 3 6 -0.000348346 0.000084011 0.000064386 4 1 -0.000018609 0.000116007 -0.000047980 5 6 0.000029936 0.000188736 0.000527373 6 1 -0.000017074 0.000082427 0.000077481 7 1 0.000102784 -0.000318000 -0.000302455 8 6 -0.000393176 -0.000547291 -0.000169397 9 1 -0.000041414 -0.000025097 -0.000013271 10 1 0.000373996 0.000338896 0.000387639 11 1 0.000003560 -0.000016073 0.000019514 12 6 0.000205203 0.000195233 -0.000233878 13 1 -0.000319108 -0.000020253 -0.000196813 14 6 0.000319849 -0.000020755 -0.000228552 15 1 -0.000079705 0.000021865 0.000004339 16 1 -0.000149264 0.000149125 0.000365691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547291 RMS 0.000227042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000547342 RMS 0.000108848 Search for a saddle point. Step number 52 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.06608 0.00129 0.00684 0.00894 0.01199 Eigenvalues --- 0.01559 0.01933 0.02317 0.02440 0.02711 Eigenvalues --- 0.03157 0.03738 0.03829 0.04322 0.04426 Eigenvalues --- 0.05049 0.05885 0.06342 0.07977 0.08580 Eigenvalues --- 0.09612 0.09927 0.11256 0.11592 0.12048 Eigenvalues --- 0.12269 0.14508 0.17698 0.24620 0.25627 Eigenvalues --- 0.28392 0.30268 0.37002 0.37781 0.39414 Eigenvalues --- 0.40262 0.41749 0.42105 0.49598 0.74359 Eigenvalues --- 0.78932 0.894081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00184 0.15261 -0.14482 0.00144 -0.14577 R6 R7 R8 R9 R10 1 -0.00477 -0.03312 0.48693 0.20771 0.04578 R11 R12 R13 R14 R15 1 -0.05598 -0.00103 -0.04604 0.44571 0.08376 R16 R17 R18 R19 R20 1 0.09298 -0.10065 -0.01446 -0.03547 -0.15684 R21 R22 A1 A2 A3 1 -0.00884 -0.02769 -0.05113 0.01017 0.04725 A4 A5 A6 A7 A8 1 -0.04766 0.03285 0.01774 0.04061 -0.02477 A9 A10 A11 A12 A13 1 -0.01930 -0.04797 0.07180 -0.01005 -0.03430 A14 A15 A16 A17 A18 1 0.04821 -0.00924 -0.00627 -0.01660 0.02883 A19 A20 A21 A22 A23 1 -0.02239 -0.06576 -0.08244 0.00620 -0.09470 A24 A25 A26 A27 A28 1 0.01212 -0.10767 0.01296 0.16414 -0.00077 A29 A30 A31 A32 A33 1 -0.00328 0.00318 -0.02393 -0.00599 0.16638 A34 D1 D2 D3 D4 1 -0.10054 -0.00196 -0.02243 0.03841 0.01794 D5 D6 D7 D8 D9 1 0.05918 -0.20522 0.04924 0.00351 0.02449 D10 D11 D12 D13 D14 1 -0.23990 0.01455 -0.03118 -0.02830 0.16991 D15 D16 D17 D18 D19 1 -0.01517 0.03938 -0.04255 0.15566 -0.02943 D20 D21 D22 D23 D24 1 0.02513 -0.04034 -0.06107 -0.00690 -0.02763 D25 D26 D27 D28 D29 1 0.02036 0.01220 -0.02170 -0.02986 0.02154 D30 D31 D32 D33 D34 1 -0.00405 0.02923 -0.10014 0.03540 0.00981 D35 D36 D37 D38 D39 1 0.04309 -0.08629 -0.07172 -0.09731 -0.06403 D40 D41 D42 D43 D44 1 -0.19340 0.07793 0.05234 0.08562 -0.04375 RFO step: Lambda0=1.683592010D-07 Lambda=-1.16537351D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538684 RMS(Int)= 0.00002692 Iteration 2 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 -0.00001 0.00000 0.00004 0.00004 2.08220 R2 2.64170 -0.00041 0.00000 -0.00088 -0.00087 2.64083 R3 2.61136 -0.00011 0.00000 0.00008 0.00008 2.61144 R4 2.08219 -0.00002 0.00000 -0.00002 -0.00002 2.08217 R5 2.61122 -0.00013 0.00000 0.00017 0.00017 2.61140 R6 2.07657 0.00006 0.00000 0.00007 0.00007 2.07664 R7 2.07895 0.00033 0.00000 0.00110 0.00111 2.08006 R8 4.00040 0.00009 0.00000 0.00216 0.00216 4.00255 R9 4.50933 0.00012 0.00000 0.00479 0.00479 4.51413 R10 4.47610 0.00007 0.00000 -0.00116 -0.00118 4.47492 R11 4.37709 0.00006 0.00000 -0.00658 -0.00657 4.37051 R12 2.07656 -0.00004 0.00000 -0.00001 -0.00001 2.07655 R13 2.08188 -0.00055 0.00000 -0.00153 -0.00152 2.08036 R14 4.00807 0.00009 0.00000 -0.00140 -0.00140 4.00666 R15 4.52081 0.00002 0.00000 0.00036 0.00037 4.52118 R16 4.47501 -0.00009 0.00000 0.00399 0.00398 4.47898 R17 4.36730 0.00004 0.00000 0.01432 0.01432 4.38162 R18 2.07800 0.00001 0.00000 -0.00008 -0.00008 2.07792 R19 2.07827 0.00027 0.00000 0.00068 0.00069 2.07896 R20 2.61314 -0.00005 0.00000 0.00031 0.00031 2.61345 R21 2.07806 -0.00004 0.00000 -0.00012 -0.00012 2.07793 R22 2.08010 -0.00040 0.00000 -0.00081 -0.00081 2.07929 A1 2.06583 0.00002 0.00000 0.00026 0.00026 2.06609 A2 2.08816 0.00001 0.00000 -0.00021 -0.00020 2.08796 A3 2.11492 -0.00002 0.00000 0.00034 0.00033 2.11525 A4 2.06593 0.00000 0.00000 0.00045 0.00046 2.06639 A5 2.11525 0.00005 0.00000 -0.00011 -0.00012 2.11513 A6 2.08845 -0.00005 0.00000 -0.00026 -0.00025 2.08820 A7 2.09456 -0.00001 0.00000 -0.00044 -0.00044 2.09412 A8 2.11733 -0.00010 0.00000 -0.00088 -0.00087 2.11647 A9 1.73143 0.00009 0.00000 0.00277 0.00277 1.73419 A10 2.20783 0.00014 0.00000 0.00179 0.00176 2.20959 A11 2.00145 0.00011 0.00000 0.00097 0.00097 2.00242 A12 1.77375 0.00000 0.00000 -0.00017 -0.00016 1.77359 A13 1.53822 -0.00004 0.00000 0.00423 0.00424 1.54247 A14 2.09429 0.00000 0.00000 0.00003 0.00003 2.09433 A15 2.11639 0.00001 0.00000 -0.00085 -0.00084 2.11555 A16 1.73495 0.00004 0.00000 -0.00088 -0.00088 1.73407 A17 2.20949 -0.00006 0.00000 -0.00050 -0.00053 2.20896 A18 2.00263 -0.00002 0.00000 0.00036 0.00036 2.00299 A19 1.77494 -0.00006 0.00000 -0.00105 -0.00105 1.77389 A20 1.54601 0.00003 0.00000 -0.00452 -0.00451 1.54150 A21 1.58976 -0.00001 0.00000 -0.00331 -0.00329 1.58646 A22 1.91864 -0.00003 0.00000 0.00095 0.00092 1.91957 A23 2.06159 0.00008 0.00000 -0.00397 -0.00397 2.05762 A24 1.71792 -0.00007 0.00000 0.00510 0.00508 1.72300 A25 2.01215 -0.00006 0.00000 0.00006 0.00006 2.01221 A26 2.09447 -0.00004 0.00000 0.00036 0.00036 2.09483 A27 2.09359 0.00013 0.00000 -0.00004 -0.00003 2.09356 A28 1.91940 -0.00009 0.00000 -0.00107 -0.00110 1.91830 A29 1.58234 0.00010 0.00000 0.00317 0.00319 1.58554 A30 1.72586 -0.00003 0.00000 -0.00512 -0.00514 1.72072 A31 2.05321 -0.00003 0.00000 0.00356 0.00356 2.05676 A32 2.09532 0.00000 0.00000 -0.00063 -0.00063 2.09469 A33 2.09532 -0.00012 0.00000 -0.00086 -0.00085 2.09447 A34 2.01138 0.00010 0.00000 0.00024 0.00023 2.01161 D1 0.00889 -0.00011 0.00000 -0.00359 -0.00359 0.00530 D2 -2.95594 -0.00013 0.00000 -0.00410 -0.00409 -2.96003 D3 2.96909 -0.00005 0.00000 -0.00114 -0.00115 2.96795 D4 0.00426 -0.00007 0.00000 -0.00165 -0.00165 0.00262 D5 0.00270 0.00005 0.00000 0.00544 0.00544 0.00813 D6 -2.72525 0.00004 0.00000 0.00617 0.00617 -2.71908 D7 1.90915 0.00011 0.00000 0.00692 0.00692 1.91607 D8 1.96392 0.00010 0.00000 0.01322 0.01322 1.97714 D9 -2.95522 -0.00002 0.00000 0.00290 0.00291 -2.95231 D10 0.60002 -0.00002 0.00000 0.00364 0.00364 0.60367 D11 -1.04877 0.00004 0.00000 0.00439 0.00440 -1.04437 D12 -0.99400 0.00004 0.00000 0.01069 0.01070 -0.98330 D13 2.94793 0.00003 0.00000 0.00126 0.00125 2.94919 D14 -0.60713 0.00000 0.00000 0.00008 0.00007 -0.60706 D15 1.03778 0.00008 0.00000 0.00312 0.00311 1.04089 D16 0.97330 0.00005 0.00000 0.00877 0.00876 0.98206 D17 -0.01465 0.00001 0.00000 0.00068 0.00068 -0.01397 D18 2.71347 -0.00002 0.00000 -0.00051 -0.00051 2.71297 D19 -1.92480 0.00006 0.00000 0.00253 0.00253 -1.92227 D20 -1.98928 0.00002 0.00000 0.00818 0.00818 -1.98110 D21 -1.22496 -0.00003 0.00000 -0.01091 -0.01091 -1.23587 D22 0.91496 -0.00009 0.00000 -0.01174 -0.01174 0.90322 D23 0.92895 -0.00001 0.00000 -0.01045 -0.01045 0.91849 D24 3.06887 -0.00007 0.00000 -0.01129 -0.01129 3.05758 D25 -0.89496 -0.00003 0.00000 -0.01052 -0.01052 -0.90548 D26 1.24281 -0.00001 0.00000 -0.01008 -0.01008 1.23273 D27 -3.05024 -0.00003 0.00000 -0.00989 -0.00989 -3.06013 D28 -0.91246 -0.00001 0.00000 -0.00945 -0.00945 -0.92191 D29 -0.01085 0.00008 0.00000 0.01253 0.01253 0.00168 D30 0.44806 -0.00005 0.00000 0.00944 0.00942 0.45748 D31 -1.80806 0.00001 0.00000 0.00958 0.00957 -1.79848 D32 1.77530 0.00004 0.00000 0.01274 0.01273 1.78803 D33 -0.46506 0.00002 0.00000 0.00980 0.00982 -0.45524 D34 -0.00615 -0.00011 0.00000 0.00671 0.00671 0.00056 D35 -2.26227 -0.00005 0.00000 0.00685 0.00686 -2.25541 D36 1.32110 -0.00002 0.00000 0.01001 0.01001 1.33111 D37 1.79476 0.00002 0.00000 0.00918 0.00918 1.80394 D38 2.25367 -0.00010 0.00000 0.00609 0.00607 2.25975 D39 -0.00244 -0.00004 0.00000 0.00623 0.00623 0.00378 D40 -2.70227 -0.00001 0.00000 0.00939 0.00938 -2.69289 D41 -1.79304 0.00009 0.00000 0.01017 0.01018 -1.78285 D42 -1.33413 -0.00004 0.00000 0.00708 0.00707 -1.32705 D43 2.69294 0.00003 0.00000 0.00722 0.00723 2.70017 D44 -0.00688 0.00005 0.00000 0.01038 0.01038 0.00350 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.018543 0.001800 NO RMS Displacement 0.005388 0.001200 NO Predicted change in Energy=-5.762648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139413 -0.190212 0.174593 2 1 0 0.049448 0.033218 1.249795 3 6 0 1.412998 -0.184889 -0.400617 4 1 0 2.278279 0.037497 0.244272 5 6 0 -0.998487 -0.258793 -0.606540 6 1 0 -1.985312 -0.083306 -0.155996 7 1 0 -1.015736 -0.840236 -1.540997 8 6 0 1.579481 -0.244933 -1.771129 9 1 0 2.568075 -0.058353 -2.213141 10 1 0 0.894382 -0.829844 -2.403942 11 1 0 -0.946203 2.127202 -0.875871 12 6 0 -0.734717 1.501310 -1.754861 13 1 0 -1.610876 1.237031 -2.365439 14 6 0 0.525912 1.510134 -2.323509 15 1 0 1.318390 2.140393 -1.894720 16 1 0 0.651730 1.256172 -3.386695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101850 0.000000 3 C 1.397466 2.151906 0.000000 4 H 2.152081 2.445155 1.101839 0.000000 5 C 1.381915 2.151608 2.421389 3.398362 0.000000 6 H 2.152945 2.475898 3.408616 4.284042 1.098912 7 H 2.167983 3.112243 2.762009 3.848134 1.100720 8 C 2.421285 3.397698 1.381891 2.151726 2.828848 9 H 3.408380 4.282965 2.153011 2.476297 3.916849 10 H 2.761874 3.848192 2.167542 3.111348 2.672023 11 H 2.766305 3.145559 3.337282 4.002358 2.401717 12 C 2.710746 3.434846 3.047937 3.900952 2.118060 13 H 3.398867 4.156411 3.876363 4.834769 2.388773 14 C 3.046485 3.895742 2.712478 3.439905 2.898427 15 H 3.332231 3.992290 2.765543 3.149419 3.575391 16 H 3.877791 4.832742 3.401888 4.161099 3.570378 6 7 8 9 10 6 H 0.000000 7 H 1.852363 0.000000 8 C 3.916954 2.672545 0.000000 9 H 4.996578 3.729184 1.098865 0.000000 10 H 3.728702 2.096028 1.100879 1.852795 0.000000 11 H 2.546431 3.041861 3.578769 4.349148 3.803534 12 C 2.575144 2.368027 2.899162 3.681168 2.917113 13 H 2.600987 2.312777 3.567604 4.377766 3.248041 14 C 3.680137 2.917746 2.120234 2.577355 2.370176 15 H 4.345393 3.802291 2.402754 2.549037 3.043255 16 H 4.380138 3.252994 2.392508 2.603379 2.318652 11 12 13 14 15 11 H 0.000000 12 C 1.099586 0.000000 13 H 1.858226 1.100138 0.000000 14 C 2.154890 1.382976 2.154577 0.000000 15 H 2.483265 2.154817 3.101328 1.099595 0.000000 16 H 3.101019 2.155275 2.482482 1.100314 1.858030 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 1.249991 0.706824 -0.287004 2 1 0 1.831909 1.234318 -1.059789 3 6 0 1.260591 -0.690602 -0.285852 4 1 0 1.854439 -1.210727 -1.054528 5 6 0 0.373933 1.416627 0.511989 6 1 0 0.255193 2.499765 0.369436 7 1 0 0.082579 1.048530 1.507581 8 6 0 0.393252 -1.412155 0.512087 9 1 0 0.288899 -2.496700 0.369341 10 1 0 0.096776 -1.047449 1.507590 11 1 0 -1.310960 1.234840 -1.189873 12 6 0 -1.460405 0.682310 -0.251009 13 1 0 -2.007209 1.227002 0.532968 14 6 0 -1.451670 -0.700637 -0.253027 15 1 0 -1.291710 -1.248349 -1.192992 16 1 0 -1.994070 -1.255438 0.527158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762294 3.8580626 2.4537149 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 124.9983622220 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= 8.788947 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427701 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070917 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025958 Diff=-0.450D-01 RMSDP= 0.244D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037745 Diff= 0.118D-01 RMSDP= 0.131D-03. It= 6 PL= 0.238D-03 DiagD=F ESCF= 3.037642 Diff=-0.103D-03 RMSDP= 0.149D-03. It= 7 PL= 0.586D-04 DiagD=F ESCF= 3.037553 Diff=-0.888D-04 RMSDP= 0.412D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037577 Diff= 0.240D-04 RMSDP= 0.311D-04. 3-point extrapolation. It= 9 PL= 0.195D-04 DiagD=F ESCF= 3.037572 Diff=-0.478D-05 RMSDP= 0.591D-04. It= 10 PL= 0.634D-04 DiagD=F ESCF= 3.037567 Diff=-0.479D-05 RMSDP= 0.396D-04. It= 11 PL= 0.241D-04 DiagD=F ESCF= 3.037576 Diff= 0.869D-05 RMSDP= 0.298D-04. It= 12 PL= 0.151D-04 DiagD=F ESCF= 3.037572 Diff=-0.439D-05 RMSDP= 0.624D-04. 3-point extrapolation. It= 13 PL= 0.255D-05 DiagD=F ESCF= 3.037559 Diff=-0.123D-04 RMSDP= 0.735D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037567 Diff= 0.761D-05 RMSDP= 0.537D-05. It= 15 PL= 0.128D-05 DiagD=F ESCF= 3.037566 Diff=-0.106D-05 RMSDP= 0.114D-04. It= 16 PL= 0.677D-06 DiagD=F ESCF= 3.037566 Diff=-0.409D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.442D-06 DiagD=F ESCF= 3.037566 Diff= 0.229D-06 RMSDP= 0.980D-06. It= 18 PL= 0.406D-06 DiagD=F ESCF= 3.037566 Diff= 0.142D-07 RMSDP= 0.676D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037566 Diff=-0.223D-07 RMSDP= 0.512D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037566 Diff=-0.130D-08 RMSDP= 0.388D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037566 Diff=-0.755D-09 RMSDP= 0.108D-05. It= 22 PL= 0.498D-06 DiagD=F ESCF= 3.037566 Diff=-0.273D-09 RMSDP= 0.442D-06. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.037566 Diff= 0.561D-09 RMSDP= 0.333D-06. It= 24 PL= 0.997D-07 DiagD=F ESCF= 3.037566 Diff=-0.551D-09 RMSDP= 0.827D-06. It= 25 PL= 0.333D-07 DiagD=F ESCF= 3.037566 Diff=-0.203D-08 RMSDP= 0.524D-07. Energy= 0.111630672036 NIter= 26. Dipole moment= -0.214826 -0.000924 0.049609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069365 0.000056427 -0.000048817 2 1 0.000002200 -0.000128491 0.000023531 3 6 -0.000036561 0.000030140 0.000052114 4 1 -0.000018323 0.000098526 -0.000014168 5 6 -0.000007155 0.000039485 0.000048337 6 1 0.000002043 0.000009131 -0.000005477 7 1 0.000040819 -0.000081019 0.000015080 8 6 -0.000124422 -0.000057063 -0.000069601 9 1 -0.000013697 -0.000021003 -0.000010998 10 1 0.000029838 0.000148742 -0.000006824 11 1 0.000020402 -0.000013338 0.000034994 12 6 0.000037235 -0.000028109 -0.000083371 13 1 -0.000097998 0.000103606 -0.000071846 14 6 0.000115458 -0.000109141 0.000012743 15 1 -0.000012711 0.000035838 0.000001778 16 1 -0.000006492 -0.000083731 0.000122524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148742 RMS 0.000062572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079392 RMS 0.000026227 Search for a saddle point. Step number 53 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.06673 0.00130 0.00694 0.00903 0.01162 Eigenvalues --- 0.01499 0.01820 0.02223 0.02445 0.02716 Eigenvalues --- 0.03128 0.03643 0.03813 0.04200 0.04444 Eigenvalues --- 0.04648 0.05844 0.06340 0.07860 0.08459 Eigenvalues --- 0.09318 0.09920 0.11221 0.11504 0.12021 Eigenvalues --- 0.12071 0.13221 0.17629 0.24569 0.25595 Eigenvalues --- 0.28508 0.30387 0.37000 0.37787 0.39419 Eigenvalues --- 0.40262 0.41750 0.42099 0.49675 0.74332 Eigenvalues --- 0.78919 0.894251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00177 0.15307 -0.14506 0.00139 -0.14470 R6 R7 R8 R9 R10 1 -0.00477 -0.03321 0.48806 0.20088 0.04428 R11 R12 R13 R14 R15 1 -0.06446 -0.00067 -0.04440 0.44110 0.08333 R16 R17 R18 R19 R20 1 0.09334 -0.09855 -0.01467 -0.03689 -0.15576 R21 R22 A1 A2 A3 1 -0.00842 -0.02753 -0.05005 0.01082 0.04439 A4 A5 A6 A7 A8 1 -0.04711 0.03133 0.01776 0.04208 -0.02253 A9 A10 A11 A12 A13 1 -0.02130 -0.04873 0.06864 -0.00789 -0.03485 A14 A15 A16 A17 A18 1 0.04707 -0.00506 -0.00708 -0.01761 0.02563 A19 A20 A21 A22 A23 1 -0.02194 -0.06560 -0.08125 0.00353 -0.09285 A24 A25 A26 A27 A28 1 0.00812 -0.10440 0.01187 0.16426 -0.00063 A29 A30 A31 A32 A33 1 -0.00376 0.00391 -0.02399 -0.00695 0.16549 A34 D1 D2 D3 D4 1 -0.09860 -0.00092 -0.01536 0.03283 0.01838 D5 D6 D7 D8 D9 1 0.04638 -0.21805 0.03840 -0.00958 0.01829 D10 D11 D12 D13 D14 1 -0.24614 0.01031 -0.03767 -0.02568 0.17062 D15 D16 D17 D18 D19 1 -0.01205 0.04378 -0.03390 0.16241 -0.02026 D20 D21 D22 D23 D24 1 0.03557 -0.03389 -0.05591 0.00110 -0.02091 D25 D26 D27 D28 D29 1 0.01766 0.00827 -0.02306 -0.03245 0.01991 D30 D31 D32 D33 D34 1 -0.00463 0.02860 -0.09991 0.03484 0.01030 D35 D36 D37 D38 D39 1 0.04353 -0.08498 -0.07422 -0.09877 -0.06553 D40 D41 D42 D43 D44 1 -0.19405 0.08266 0.05811 0.09135 -0.03717 RFO step: Lambda0=2.049346963D-08 Lambda=-1.22829922D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136824 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 R2 2.64083 -0.00008 0.00000 -0.00019 -0.00019 2.64064 R3 2.61144 0.00000 0.00000 -0.00003 -0.00003 2.61141 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08219 R5 2.61140 0.00001 0.00000 -0.00011 -0.00011 2.61129 R6 2.07664 0.00000 0.00000 0.00001 0.00001 2.07665 R7 2.08006 0.00002 0.00000 0.00033 0.00033 2.08039 R8 4.00255 0.00000 0.00000 -0.00019 -0.00019 4.00236 R9 4.51413 0.00004 0.00000 0.00079 0.00079 4.51491 R10 4.47492 -0.00001 0.00000 0.00085 0.00085 4.47577 R11 4.37051 0.00006 0.00000 0.00370 0.00370 4.37422 R12 2.07655 -0.00001 0.00000 -0.00005 -0.00005 2.07651 R13 2.08036 -0.00006 0.00000 -0.00049 -0.00049 2.07987 R14 4.00666 -0.00006 0.00000 0.00073 0.00073 4.00740 R15 4.52118 -0.00005 0.00000 0.00079 0.00079 4.52197 R16 4.47898 -0.00004 0.00000 -0.00043 -0.00043 4.47855 R17 4.38162 -0.00006 0.00000 -0.00202 -0.00202 4.37960 R18 2.07792 0.00002 0.00000 0.00007 0.00007 2.07798 R19 2.07896 0.00006 0.00000 0.00031 0.00031 2.07927 R20 2.61345 -0.00002 0.00000 -0.00009 -0.00009 2.61335 R21 2.07793 0.00001 0.00000 -0.00004 -0.00004 2.07790 R22 2.07929 -0.00006 0.00000 -0.00030 -0.00030 2.07899 A1 2.06609 0.00001 0.00000 0.00006 0.00006 2.06615 A2 2.08796 0.00001 0.00000 0.00003 0.00003 2.08799 A3 2.11525 -0.00001 0.00000 0.00008 0.00008 2.11534 A4 2.06639 0.00000 0.00000 -0.00002 -0.00002 2.06636 A5 2.11513 0.00000 0.00000 0.00017 0.00017 2.11530 A6 2.08820 0.00000 0.00000 -0.00006 -0.00006 2.08814 A7 2.09412 0.00000 0.00000 -0.00006 -0.00006 2.09406 A8 2.11647 -0.00003 0.00000 -0.00018 -0.00018 2.11628 A9 1.73419 0.00000 0.00000 -0.00012 -0.00012 1.73407 A10 2.20959 0.00002 0.00000 0.00001 0.00001 2.20960 A11 2.00242 0.00002 0.00000 0.00019 0.00019 2.00261 A12 1.77359 0.00001 0.00000 -0.00019 -0.00019 1.77340 A13 1.54247 -0.00001 0.00000 -0.00110 -0.00110 1.54137 A14 2.09433 0.00000 0.00000 0.00007 0.00007 2.09440 A15 2.11555 0.00003 0.00000 -0.00002 -0.00001 2.11553 A16 1.73407 -0.00001 0.00000 0.00009 0.00009 1.73416 A17 2.20896 -0.00002 0.00000 -0.00022 -0.00022 2.20873 A18 2.00299 -0.00003 0.00000 0.00015 0.00014 2.00313 A19 1.77389 -0.00002 0.00000 -0.00015 -0.00015 1.77374 A20 1.54150 0.00000 0.00000 0.00095 0.00095 1.54245 A21 1.58646 0.00000 0.00000 -0.00011 -0.00011 1.58636 A22 1.91957 -0.00001 0.00000 -0.00016 -0.00016 1.91940 A23 2.05762 0.00001 0.00000 0.00016 0.00016 2.05778 A24 1.72300 -0.00003 0.00000 -0.00105 -0.00105 1.72195 A25 2.01221 -0.00002 0.00000 -0.00012 -0.00012 2.01209 A26 2.09483 -0.00001 0.00000 -0.00020 -0.00020 2.09463 A27 2.09356 0.00004 0.00000 0.00024 0.00025 2.09381 A28 1.91830 0.00000 0.00000 0.00022 0.00022 1.91851 A29 1.58554 0.00001 0.00000 -0.00082 -0.00082 1.58472 A30 1.72072 0.00001 0.00000 0.00118 0.00118 1.72190 A31 2.05676 0.00000 0.00000 -0.00113 -0.00113 2.05563 A32 2.09469 0.00000 0.00000 0.00017 0.00017 2.09486 A33 2.09447 -0.00004 0.00000 -0.00029 -0.00029 2.09418 A34 2.01161 0.00004 0.00000 0.00032 0.00032 2.01194 D1 0.00530 -0.00006 0.00000 -0.00179 -0.00179 0.00351 D2 -2.96003 -0.00006 0.00000 -0.00234 -0.00234 -2.96237 D3 2.96795 -0.00003 0.00000 -0.00066 -0.00066 2.96729 D4 0.00262 -0.00004 0.00000 -0.00121 -0.00121 0.00140 D5 0.00813 0.00002 0.00000 0.00175 0.00175 0.00988 D6 -2.71908 0.00003 0.00000 0.00185 0.00185 -2.71723 D7 1.91607 0.00004 0.00000 0.00140 0.00141 1.91748 D8 1.97714 0.00002 0.00000 -0.00002 -0.00002 1.97712 D9 -2.95231 0.00000 0.00000 0.00060 0.00060 -2.95171 D10 0.60367 0.00001 0.00000 0.00070 0.00070 0.60437 D11 -1.04437 0.00002 0.00000 0.00026 0.00026 -1.04411 D12 -0.98330 -0.00001 0.00000 -0.00117 -0.00117 -0.98447 D13 2.94919 0.00002 0.00000 -0.00001 -0.00001 2.94918 D14 -0.60706 0.00002 0.00000 0.00058 0.00058 -0.60647 D15 1.04089 0.00004 0.00000 0.00009 0.00008 1.04097 D16 0.98206 0.00003 0.00000 -0.00135 -0.00135 0.98070 D17 -0.01397 0.00001 0.00000 -0.00057 -0.00057 -0.01455 D18 2.71297 0.00002 0.00000 0.00002 0.00002 2.71299 D19 -1.92227 0.00004 0.00000 -0.00048 -0.00048 -1.92275 D20 -1.98110 0.00002 0.00000 -0.00192 -0.00192 -1.98302 D21 -1.23587 0.00002 0.00000 0.00239 0.00239 -1.23348 D22 0.90322 0.00000 0.00000 0.00208 0.00208 0.90530 D23 0.91849 0.00002 0.00000 0.00221 0.00221 0.92071 D24 3.05758 0.00000 0.00000 0.00191 0.00191 3.05948 D25 -0.90548 -0.00002 0.00000 0.00238 0.00238 -0.90311 D26 1.23273 -0.00001 0.00000 0.00226 0.00226 1.23499 D27 -3.06013 -0.00001 0.00000 0.00232 0.00232 -3.05781 D28 -0.92191 0.00000 0.00000 0.00220 0.00220 -0.91971 D29 0.00168 0.00001 0.00000 -0.00271 -0.00271 -0.00103 D30 0.45748 0.00000 0.00000 -0.00228 -0.00228 0.45520 D31 -1.79848 -0.00001 0.00000 -0.00191 -0.00191 -1.80040 D32 1.78803 0.00000 0.00000 -0.00252 -0.00252 1.78551 D33 -0.45524 0.00001 0.00000 -0.00222 -0.00222 -0.45747 D34 0.00056 0.00000 0.00000 -0.00179 -0.00179 -0.00124 D35 -2.25541 0.00000 0.00000 -0.00142 -0.00142 -2.25683 D36 1.33111 0.00001 0.00000 -0.00203 -0.00203 1.32908 D37 1.80394 -0.00001 0.00000 -0.00306 -0.00306 1.80089 D38 2.25975 -0.00002 0.00000 -0.00263 -0.00263 2.25712 D39 0.00378 -0.00002 0.00000 -0.00226 -0.00226 0.00152 D40 -2.69289 -0.00001 0.00000 -0.00286 -0.00287 -2.69575 D41 -1.78285 -0.00001 0.00000 -0.00328 -0.00328 -1.78613 D42 -1.32705 -0.00002 0.00000 -0.00285 -0.00285 -1.32990 D43 2.70017 -0.00002 0.00000 -0.00248 -0.00248 2.69769 D44 0.00350 -0.00001 0.00000 -0.00308 -0.00308 0.00041 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005191 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-6.038246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139079 -0.190444 0.174407 2 1 0 0.048641 0.031121 1.249955 3 6 0 1.412805 -0.184282 -0.400237 4 1 0 2.277674 0.038566 0.245057 5 6 0 -0.998531 -0.258850 -0.607139 6 1 0 -1.985489 -0.083441 -0.156847 7 1 0 -1.015289 -0.840316 -1.541797 8 6 0 1.580130 -0.244716 -1.770570 9 1 0 2.568768 -0.057476 -2.212141 10 1 0 0.895723 -0.829876 -2.403450 11 1 0 -0.943859 2.127151 -0.874375 12 6 0 -0.734488 1.501833 -1.754322 13 1 0 -1.612066 1.239546 -2.364013 14 6 0 0.525395 1.509627 -2.324518 15 1 0 1.318741 2.139943 -1.897467 16 1 0 0.649544 1.254004 -3.387339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101851 0.000000 3 C 1.397366 2.151854 0.000000 4 H 2.151982 2.445090 1.101846 0.000000 5 C 1.381901 2.151615 2.421345 3.398266 0.000000 6 H 2.152898 2.475864 3.408491 4.283804 1.098916 7 H 2.168007 3.112110 2.762098 3.848232 1.100895 8 C 2.421261 3.397810 1.381833 2.151643 2.829004 9 H 3.408325 4.283107 2.152981 2.476244 3.916913 10 H 2.761653 3.847887 2.167263 3.111040 2.672266 11 H 2.764768 3.145024 3.334875 3.999198 2.401542 12 C 2.710520 3.435399 3.047524 3.900230 2.117960 13 H 3.399258 4.156802 3.877312 4.835254 2.389189 14 C 3.046982 3.897451 2.712873 3.440525 2.898146 15 H 3.333911 3.995816 2.766327 3.150515 3.576157 16 H 3.877246 4.833324 3.402060 4.162019 3.568528 6 7 8 9 10 6 H 0.000000 7 H 1.852629 0.000000 8 C 3.917110 2.672691 0.000000 9 H 4.996616 3.729298 1.098840 0.000000 10 H 3.729045 2.096312 1.100619 1.852641 0.000000 11 H 2.546872 3.042436 3.577630 4.347501 3.803438 12 C 2.574884 2.368477 2.899682 3.681378 2.918189 13 H 2.600254 2.314737 3.570059 4.380035 3.251626 14 C 3.679837 2.916949 2.120623 2.577559 2.369946 15 H 4.346393 3.802123 2.402296 2.547595 3.042169 16 H 4.378154 3.250211 2.392926 2.604706 2.317585 11 12 13 14 15 11 H 0.000000 12 C 1.099621 0.000000 13 H 1.858324 1.100300 0.000000 14 C 2.154753 1.382928 2.154819 0.000000 15 H 2.483191 2.154860 3.101291 1.099576 0.000000 16 H 3.101017 2.154926 2.482394 1.100157 1.858072 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 1.249865 0.707266 -0.286520 2 1 0 1.833035 1.235415 -1.057911 3 6 0 1.260641 -0.690058 -0.286292 4 1 0 1.854526 -1.209580 -1.055358 5 6 0 0.373280 1.416515 0.512364 6 1 0 0.254179 2.499638 0.369972 7 1 0 0.081923 1.047895 1.507955 8 6 0 0.394000 -1.412413 0.511579 9 1 0 0.289774 -2.496850 0.368112 10 1 0 0.097686 -1.048357 1.507081 11 1 0 -1.309149 1.233004 -1.191502 12 6 0 -1.460318 0.682023 -0.251963 13 1 0 -2.008417 1.228300 0.530232 14 6 0 -1.451993 -0.700880 -0.252010 15 1 0 -1.292799 -1.250133 -1.191183 16 1 0 -1.993611 -1.254050 0.529653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763489 3.8578666 2.4535251 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 124.9980378478 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= 8.788111 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427530 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070898 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025970 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037739 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037631 Diff=-0.109D-03 RMSDP= 0.157D-03. It= 7 PL= 0.592D-04 DiagD=F ESCF= 3.037533 Diff=-0.972D-04 RMSDP= 0.440D-04. It= 8 PL= 0.332D-04 DiagD=F ESCF= 3.037559 Diff= 0.256D-04 RMSDP= 0.332D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037554 Diff=-0.546D-05 RMSDP= 0.639D-04. It= 10 PL= 0.649D-04 DiagD=F ESCF= 3.037548 Diff=-0.526D-05 RMSDP= 0.421D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037558 Diff= 0.959D-05 RMSDP= 0.317D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037553 Diff=-0.496D-05 RMSDP= 0.674D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037539 Diff=-0.142D-04 RMSDP= 0.758D-05. It= 14 PL= 0.200D-05 DiagD=F ESCF= 3.037548 Diff= 0.891D-05 RMSDP= 0.555D-05. It= 15 PL= 0.134D-05 DiagD=F ESCF= 3.037546 Diff=-0.117D-05 RMSDP= 0.119D-04. It= 16 PL= 0.696D-06 DiagD=F ESCF= 3.037546 Diff=-0.443D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.453D-06 DiagD=F ESCF= 3.037546 Diff= 0.250D-06 RMSDP= 0.995D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037546 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.219D-06 DiagD=F ESCF= 3.037546 Diff=-0.236D-07 RMSDP= 0.519D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= 3.037546 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.114D-06 DiagD=F ESCF= 3.037546 Diff=-0.767D-09 RMSDP= 0.111D-05. It= 22 PL= 0.489D-06 DiagD=F ESCF= 3.037546 Diff=-0.274D-09 RMSDP= 0.446D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037546 Diff= 0.575D-09 RMSDP= 0.337D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037546 Diff=-0.560D-09 RMSDP= 0.881D-06. It= 25 PL= 0.458D-07 DiagD=F ESCF= 3.037546 Diff=-0.230D-08 RMSDP= 0.425D-07. Energy= 0.111629955732 NIter= 26. Dipole moment= -0.214444 -0.000707 0.049755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018517 -0.000005332 0.000034977 2 1 -0.000001589 -0.000058841 0.000012495 3 6 0.000090901 -0.000011722 0.000040755 4 1 -0.000015597 0.000102612 -0.000009657 5 6 -0.000026963 -0.000031861 -0.000048894 6 1 0.000001377 -0.000015545 -0.000015083 7 1 0.000029586 0.000022316 0.000092358 8 6 -0.000050493 0.000034426 -0.000007060 9 1 0.000003452 -0.000023814 -0.000016386 10 1 -0.000069276 0.000049326 -0.000108322 11 1 0.000003701 0.000007271 0.000003066 12 6 -0.000054325 -0.000003734 -0.000076305 13 1 0.000009602 0.000072408 0.000004562 14 6 0.000072652 -0.000094346 0.000070970 15 1 -0.000005818 0.000029777 0.000008040 16 1 0.000031307 -0.000072943 0.000014483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108322 RMS 0.000046810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075869 RMS 0.000022487 Search for a saddle point. Step number 54 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Eigenvalues --- -0.06674 0.00176 0.00690 0.00968 0.01043 Eigenvalues --- 0.01403 0.01730 0.02099 0.02410 0.02702 Eigenvalues --- 0.03131 0.03511 0.03803 0.04143 0.04437 Eigenvalues --- 0.04538 0.05837 0.06338 0.07769 0.08373 Eigenvalues --- 0.09230 0.09904 0.11193 0.11485 0.11905 Eigenvalues --- 0.12061 0.12938 0.17636 0.24558 0.25597 Eigenvalues --- 0.28734 0.30496 0.37001 0.37798 0.39423 Eigenvalues --- 0.40262 0.41751 0.42105 0.49743 0.74322 Eigenvalues --- 0.78910 0.894351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00174 0.15244 -0.14521 0.00143 -0.14397 R6 R7 R8 R9 R10 1 -0.00490 -0.03345 0.49173 0.20540 0.04467 R11 R12 R13 R14 R15 1 -0.06381 -0.00046 -0.04421 0.43948 0.08391 R16 R17 R18 R19 R20 1 0.09271 -0.10129 -0.01441 -0.03613 -0.15511 R21 R22 A1 A2 A3 1 -0.00798 -0.02823 -0.04953 0.01102 0.04301 A4 A5 A6 A7 A8 1 -0.04676 0.03042 0.01752 0.04259 -0.02162 A9 A10 A11 A12 A13 1 -0.01958 -0.04745 0.06736 -0.00856 -0.03539 A14 A15 A16 A17 A18 1 0.04646 -0.00216 -0.00466 -0.01539 0.02248 A19 A20 A21 A22 A23 1 -0.02285 -0.06557 -0.07932 0.00153 -0.09113 A24 A25 A26 A27 A28 1 0.00680 -0.10391 0.01131 0.16427 -0.00042 A29 A30 A31 A32 A33 1 -0.00089 0.00477 -0.02127 -0.00766 0.16184 A34 D1 D2 D3 D4 1 -0.09590 0.00123 -0.00802 0.03098 0.02174 D5 D6 D7 D8 D9 1 0.04011 -0.22428 0.03266 -0.01488 0.01599 D10 D11 D12 D13 D14 1 -0.24839 0.00854 -0.03900 -0.02685 0.16659 D15 D16 D17 D18 D19 1 -0.01350 0.04113 -0.02987 0.16357 -0.01652 D20 D21 D22 D23 D24 1 0.03811 -0.03391 -0.05615 0.00203 -0.02021 D25 D26 D27 D28 D29 1 0.01626 0.00740 -0.02436 -0.03322 0.02166 D30 D31 D32 D33 D34 1 -0.00241 0.02695 -0.09823 0.03656 0.01249 D35 D36 D37 D38 D39 1 0.04185 -0.08333 -0.07166 -0.09573 -0.06637 D40 D41 D42 D43 D44 1 -0.19155 0.08509 0.06102 0.09038 -0.03480 RFO step: Lambda0=1.094417508D-09 Lambda=-9.21617866D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049273 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R2 2.64064 0.00004 0.00000 0.00013 0.00013 2.64076 R3 2.61141 0.00003 0.00000 0.00008 0.00008 2.61150 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61129 0.00005 0.00000 0.00003 0.00003 2.61131 R6 2.07665 -0.00001 0.00000 -0.00001 -0.00001 2.07664 R7 2.08039 -0.00007 0.00000 -0.00034 -0.00034 2.08005 R8 4.00236 0.00003 0.00000 -0.00018 -0.00018 4.00219 R9 4.51491 0.00002 0.00000 0.00128 0.00128 4.51619 R10 4.47577 -0.00002 0.00000 0.00047 0.00047 4.47624 R11 4.37422 0.00004 0.00000 0.00212 0.00212 4.37634 R12 2.07651 0.00001 0.00000 0.00000 0.00000 2.07651 R13 2.07987 0.00008 0.00000 0.00030 0.00030 2.08017 R14 4.00740 -0.00004 0.00000 0.00002 0.00002 4.00741 R15 4.52197 -0.00004 0.00000 -0.00093 -0.00093 4.52105 R16 4.47855 -0.00001 0.00000 -0.00117 -0.00117 4.47738 R17 4.37960 -0.00006 0.00000 -0.00242 -0.00242 4.37718 R18 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R19 2.07927 -0.00004 0.00000 -0.00024 -0.00024 2.07902 R20 2.61335 0.00001 0.00000 0.00003 0.00003 2.61338 R21 2.07790 0.00002 0.00000 0.00003 0.00003 2.07792 R22 2.07899 0.00003 0.00000 0.00020 0.00021 2.07920 A1 2.06615 0.00001 0.00000 0.00013 0.00013 2.06628 A2 2.08799 0.00000 0.00000 0.00005 0.00005 2.08804 A3 2.11534 -0.00002 0.00000 -0.00008 -0.00008 2.11526 A4 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A5 2.11530 -0.00001 0.00000 -0.00007 -0.00007 2.11523 A6 2.08814 0.00001 0.00000 0.00005 0.00005 2.08819 A7 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A8 2.11628 -0.00001 0.00000 -0.00008 -0.00008 2.11621 A9 1.73407 0.00001 0.00000 0.00025 0.00025 1.73432 A10 2.20960 -0.00001 0.00000 0.00005 0.00005 2.20964 A11 2.00261 0.00001 0.00000 -0.00020 -0.00020 2.00241 A12 1.77340 0.00001 0.00000 0.00000 0.00000 1.77340 A13 1.54137 0.00000 0.00000 0.00006 0.00006 1.54142 A14 2.09440 0.00000 0.00000 0.00006 0.00006 2.09445 A15 2.11553 0.00003 0.00000 0.00036 0.00036 2.11589 A16 1.73416 0.00000 0.00000 -0.00025 -0.00025 1.73391 A17 2.20873 0.00001 0.00000 -0.00009 -0.00009 2.20865 A18 2.00313 -0.00002 0.00000 -0.00014 -0.00014 2.00300 A19 1.77374 0.00000 0.00000 0.00025 0.00025 1.77399 A20 1.54245 -0.00001 0.00000 0.00010 0.00010 1.54255 A21 1.58636 0.00001 0.00000 -0.00020 -0.00020 1.58616 A22 1.91940 -0.00002 0.00000 -0.00005 -0.00005 1.91935 A23 2.05778 0.00000 0.00000 -0.00034 -0.00034 2.05745 A24 1.72195 -0.00002 0.00000 0.00008 0.00008 1.72203 A25 2.01209 -0.00002 0.00000 -0.00005 -0.00005 2.01205 A26 2.09463 0.00000 0.00000 0.00000 0.00000 2.09462 A27 2.09381 0.00001 0.00000 -0.00019 -0.00019 2.09362 A28 1.91851 0.00002 0.00000 0.00002 0.00002 1.91853 A29 1.58472 0.00000 0.00000 -0.00006 -0.00006 1.58465 A30 1.72190 0.00001 0.00000 -0.00011 -0.00011 1.72179 A31 2.05563 0.00002 0.00000 0.00014 0.00014 2.05577 A32 2.09486 0.00000 0.00000 0.00010 0.00010 2.09496 A33 2.09418 -0.00001 0.00000 0.00001 0.00001 2.09419 A34 2.01194 0.00001 0.00000 0.00015 0.00015 2.01209 D1 0.00351 -0.00004 0.00000 -0.00194 -0.00194 0.00157 D2 -2.96237 -0.00003 0.00000 -0.00174 -0.00174 -2.96411 D3 2.96729 -0.00003 0.00000 -0.00132 -0.00132 2.96596 D4 0.00140 -0.00003 0.00000 -0.00112 -0.00112 0.00028 D5 0.00988 0.00000 0.00000 0.00109 0.00109 0.01097 D6 -2.71723 0.00001 0.00000 0.00190 0.00190 -2.71533 D7 1.91748 0.00002 0.00000 0.00126 0.00126 1.91874 D8 1.97712 0.00000 0.00000 0.00122 0.00122 1.97834 D9 -2.95171 0.00000 0.00000 0.00046 0.00046 -2.95125 D10 0.60437 0.00000 0.00000 0.00127 0.00127 0.60564 D11 -1.04411 0.00002 0.00000 0.00063 0.00063 -1.04348 D12 -0.98447 0.00000 0.00000 0.00059 0.00059 -0.98388 D13 2.94918 0.00002 0.00000 0.00090 0.00090 2.95008 D14 -0.60647 0.00002 0.00000 0.00167 0.00167 -0.60481 D15 1.04097 0.00002 0.00000 0.00075 0.00075 1.04172 D16 0.98070 0.00003 0.00000 0.00077 0.00077 0.98148 D17 -0.01455 0.00002 0.00000 0.00111 0.00111 -0.01344 D18 2.71299 0.00003 0.00000 0.00188 0.00188 2.71487 D19 -1.92275 0.00003 0.00000 0.00096 0.00096 -1.92179 D20 -1.98302 0.00003 0.00000 0.00098 0.00098 -1.98203 D21 -1.23348 0.00001 0.00000 -0.00001 -0.00001 -1.23350 D22 0.90530 0.00002 0.00000 -0.00012 -0.00012 0.90518 D23 0.92071 0.00002 0.00000 0.00008 0.00008 0.92079 D24 3.05948 0.00002 0.00000 -0.00003 -0.00003 3.05946 D25 -0.90311 -0.00001 0.00000 -0.00030 -0.00030 -0.90341 D26 1.23499 -0.00001 0.00000 -0.00022 -0.00022 1.23477 D27 -3.05781 -0.00001 0.00000 -0.00036 -0.00036 -3.05816 D28 -0.91971 -0.00001 0.00000 -0.00027 -0.00027 -0.91998 D29 -0.00103 0.00000 0.00000 0.00010 0.00010 -0.00093 D30 0.45520 0.00002 0.00000 0.00027 0.00027 0.45547 D31 -1.80040 -0.00001 0.00000 0.00012 0.00012 -1.80028 D32 1.78551 0.00000 0.00000 -0.00059 -0.00059 1.78492 D33 -0.45747 0.00002 0.00000 0.00020 0.00020 -0.45727 D34 -0.00124 0.00004 0.00000 0.00037 0.00037 -0.00086 D35 -2.25683 0.00001 0.00000 0.00022 0.00022 -2.25661 D36 1.32908 0.00002 0.00000 -0.00049 -0.00049 1.32858 D37 1.80089 0.00000 0.00000 -0.00018 -0.00018 1.80070 D38 2.25712 0.00002 0.00000 -0.00001 -0.00001 2.25711 D39 0.00152 -0.00001 0.00000 -0.00017 -0.00017 0.00136 D40 -2.69575 0.00000 0.00000 -0.00088 -0.00088 -2.69663 D41 -1.78613 -0.00001 0.00000 -0.00083 -0.00083 -1.78695 D42 -1.32990 0.00001 0.00000 -0.00066 -0.00066 -1.33055 D43 2.69769 -0.00002 0.00000 -0.00081 -0.00081 2.69688 D44 0.00041 -0.00001 0.00000 -0.00152 -0.00152 -0.00110 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002695 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.602588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139117 -0.190599 0.174501 2 1 0 0.048592 0.029707 1.250291 3 6 0 1.412887 -0.183871 -0.400200 4 1 0 2.277597 0.039993 0.244949 5 6 0 -0.998478 -0.258741 -0.607165 6 1 0 -1.985452 -0.083353 -0.156909 7 1 0 -1.015363 -0.840538 -1.541401 8 6 0 1.580128 -0.244782 -1.770536 9 1 0 2.568768 -0.057948 -2.212274 10 1 0 0.895220 -0.829362 -2.403690 11 1 0 -0.943867 2.126996 -0.874325 12 6 0 -0.734500 1.501813 -1.754387 13 1 0 -1.611905 1.240316 -2.364433 14 6 0 0.525435 1.509591 -2.324504 15 1 0 1.318849 2.139842 -1.897450 16 1 0 0.649750 1.253327 -3.387264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397432 2.151984 0.000000 4 H 2.152029 2.445257 1.101842 0.000000 5 C 1.381944 2.151674 2.421389 3.398236 0.000000 6 H 2.152935 2.475950 3.408519 4.283724 1.098912 7 H 2.167848 3.111731 2.762237 3.848372 1.100713 8 C 2.421284 3.397991 1.381847 2.151683 2.828928 9 H 3.408445 4.283495 2.153028 2.476352 3.916879 10 H 2.761662 3.847903 2.167628 3.111596 2.671928 11 H 2.764803 3.146043 3.334545 3.998273 2.401269 12 C 2.710734 3.436338 3.047397 3.899615 2.117865 13 H 3.399969 4.158011 3.877614 4.835068 2.389865 14 C 3.047116 3.898281 2.712624 3.439750 2.898027 15 H 3.334022 3.996811 2.765907 3.149355 3.576037 16 H 3.877091 4.833792 3.401539 4.161134 3.568186 6 7 8 9 10 6 H 0.000000 7 H 1.852355 0.000000 8 C 3.917040 2.672826 0.000000 9 H 4.996608 3.729412 1.098840 0.000000 10 H 3.728649 2.096185 1.100780 1.852696 0.000000 11 H 2.546610 3.042426 3.577579 4.347723 3.802795 12 C 2.574794 2.368724 2.899717 3.681589 2.917527 13 H 2.600922 2.315858 3.570337 4.380260 3.251275 14 C 3.679740 2.917261 2.120632 2.577787 2.369327 15 H 4.346318 3.802365 2.402250 2.547881 3.041696 16 H 4.377920 3.250242 2.392435 2.604357 2.316305 11 12 13 14 15 11 H 0.000000 12 C 1.099635 0.000000 13 H 1.858197 1.100171 0.000000 14 C 2.154775 1.382943 2.154606 0.000000 15 H 2.483311 2.154946 3.101055 1.099590 0.000000 16 H 3.101253 2.155036 2.482224 1.100265 1.858265 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 1.250468 0.706572 -0.286354 2 1 0 1.834941 1.234553 -1.056860 3 6 0 1.260071 -0.690827 -0.286487 4 1 0 1.852931 -1.210638 -1.056142 5 6 0 0.373968 1.416280 0.512290 6 1 0 0.255472 2.499464 0.369886 7 1 0 0.082782 1.048157 1.507914 8 6 0 0.393229 -1.412583 0.511731 9 1 0 0.288544 -2.497034 0.368707 10 1 0 0.096311 -1.047984 1.507032 11 1 0 -1.308218 1.233741 -1.191537 12 6 0 -1.459945 0.682837 -0.252026 13 1 0 -2.008496 1.229141 0.529651 14 6 0 -1.452318 -0.700085 -0.252065 15 1 0 -1.293288 -1.249524 -1.191173 16 1 0 -1.993811 -1.253039 0.529991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763505 3.8578659 2.4535530 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 124.9977851661 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= 8.788278 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427525 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070878 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025951 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037722 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037614 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.595D-04 DiagD=F ESCF= 3.037518 Diff=-0.960D-04 RMSDP= 0.436D-04. It= 8 PL= 0.333D-04 DiagD=F ESCF= 3.037544 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.199D-04 DiagD=F ESCF= 3.037538 Diff=-0.536D-05 RMSDP= 0.632D-04. It= 10 PL= 0.650D-04 DiagD=F ESCF= 3.037533 Diff=-0.520D-05 RMSDP= 0.417D-04. It= 11 PL= 0.245D-04 DiagD=F ESCF= 3.037543 Diff= 0.947D-05 RMSDP= 0.314D-04. It= 12 PL= 0.154D-04 DiagD=F ESCF= 3.037538 Diff=-0.488D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037524 Diff=-0.139D-04 RMSDP= 0.756D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037532 Diff= 0.872D-05 RMSDP= 0.553D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 3.037531 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.690D-06 DiagD=F ESCF= 3.037531 Diff=-0.439D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.449D-06 DiagD=F ESCF= 3.037531 Diff= 0.247D-06 RMSDP= 0.995D-06. It= 18 PL= 0.419D-06 DiagD=F ESCF= 3.037531 Diff= 0.151D-07 RMSDP= 0.686D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037531 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.161D-06 DiagD=F ESCF= 3.037531 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037531 Diff=-0.774D-09 RMSDP= 0.112D-05. It= 22 PL= 0.505D-06 DiagD=F ESCF= 3.037531 Diff=-0.267D-09 RMSDP= 0.446D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037531 Diff= 0.569D-09 RMSDP= 0.337D-06. It= 24 PL= 0.971D-07 DiagD=F ESCF= 3.037531 Diff=-0.563D-09 RMSDP= 0.904D-06. It= 25 PL= 0.458D-07 DiagD=F ESCF= 3.037531 Diff=-0.240D-08 RMSDP= 0.371D-07. Energy= 0.111629399201 NIter= 26. Dipole moment= -0.214390 -0.000814 0.049798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031484 -0.000009157 0.000003202 2 1 0.000002623 -0.000007320 -0.000000459 3 6 0.000001436 -0.000043088 0.000009354 4 1 -0.000011227 0.000060307 -0.000008899 5 6 -0.000015558 -0.000007447 0.000047669 6 1 -0.000003799 -0.000008923 0.000002882 7 1 0.000036868 -0.000003186 -0.000039805 8 6 -0.000109831 0.000030114 -0.000031353 9 1 -0.000002998 -0.000012944 -0.000010978 10 1 0.000015572 0.000048065 -0.000005910 11 1 0.000008863 0.000016587 -0.000004462 12 6 0.000025025 0.000034922 -0.000033564 13 1 -0.000064529 0.000006318 -0.000014865 14 6 0.000093367 -0.000117470 0.000021345 15 1 -0.000020289 0.000022580 -0.000005334 16 1 0.000012994 -0.000009360 0.000071177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117470 RMS 0.000037197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044981 RMS 0.000015492 Search for a saddle point. Step number 55 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Eigenvalues --- -0.06686 0.00185 0.00696 0.00898 0.00992 Eigenvalues --- 0.01369 0.01702 0.02052 0.02398 0.02695 Eigenvalues --- 0.03141 0.03430 0.03802 0.04110 0.04425 Eigenvalues --- 0.04509 0.05828 0.06349 0.07751 0.08325 Eigenvalues --- 0.09178 0.09901 0.11052 0.11481 0.11828 Eigenvalues --- 0.12060 0.12835 0.17623 0.24562 0.25597 Eigenvalues --- 0.28951 0.30641 0.37004 0.37813 0.39428 Eigenvalues --- 0.40262 0.41752 0.42111 0.49839 0.74314 Eigenvalues --- 0.78902 0.894481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00177 0.15109 -0.14535 0.00150 -0.14402 R6 R7 R8 R9 R10 1 -0.00484 -0.03082 0.49294 0.21014 0.04800 R11 R12 R13 R14 R15 1 -0.05937 -0.00039 -0.04563 0.44001 0.08551 R16 R17 R18 R19 R20 1 0.09306 -0.10052 -0.01421 -0.03424 -0.15484 R21 R22 A1 A2 A3 1 -0.00801 -0.02976 -0.04974 0.01100 0.04281 A4 A5 A6 A7 A8 1 -0.04676 0.03047 0.01710 0.04264 -0.02098 A9 A10 A11 A12 A13 1 -0.01875 -0.04668 0.06679 -0.00982 -0.03616 A14 A15 A16 A17 A18 1 0.04635 -0.00149 -0.00300 -0.01443 0.02119 A19 A20 A21 A22 A23 1 -0.02343 -0.06537 -0.07914 0.00109 -0.09074 A24 A25 A26 A27 A28 1 0.00703 -0.10327 0.01046 0.16415 -0.00068 A29 A30 A31 A32 A33 1 0.00000 0.00506 -0.02090 -0.00804 0.16001 A34 D1 D2 D3 D4 1 -0.09433 0.00496 -0.00182 0.03207 0.02529 D5 D6 D7 D8 D9 1 0.03685 -0.22727 0.02845 -0.01858 0.01541 D10 D11 D12 D13 D14 1 -0.24871 0.00701 -0.04002 -0.02903 0.16249 D15 D16 D17 D18 D19 1 -0.01604 0.03787 -0.02960 0.16191 -0.01661 D20 D21 D22 D23 D24 1 0.03730 -0.03415 -0.05733 0.00171 -0.02147 D25 D26 D27 D28 D29 1 0.01602 0.00708 -0.02488 -0.03382 0.02299 D30 D31 D32 D33 D34 1 -0.00135 0.02752 -0.09669 0.03724 0.01289 D35 D36 D37 D38 D39 1 0.04176 -0.08245 -0.07082 -0.09517 -0.06630 D40 D41 D42 D43 D44 1 -0.19051 0.08489 0.06055 0.08942 -0.03479 RFO step: Lambda0=3.336593293D-10 Lambda=-3.67067727D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038352 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R2 2.64076 -0.00003 0.00000 -0.00005 -0.00005 2.64071 R3 2.61150 0.00000 0.00000 0.00000 0.00000 2.61150 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61131 -0.00001 0.00000 0.00003 0.00003 2.61135 R6 2.07664 0.00000 0.00000 -0.00001 -0.00001 2.07664 R7 2.08005 0.00003 0.00000 0.00018 0.00018 2.08023 R8 4.00219 0.00002 0.00000 0.00007 0.00007 4.00225 R9 4.51619 0.00002 0.00000 -0.00004 -0.00004 4.51615 R10 4.47624 -0.00001 0.00000 -0.00059 -0.00059 4.47565 R11 4.37634 0.00001 0.00000 -0.00048 -0.00048 4.37585 R12 2.07651 0.00000 0.00000 0.00001 0.00001 2.07652 R13 2.08017 -0.00002 0.00000 -0.00004 -0.00004 2.08013 R14 4.00741 -0.00004 0.00000 -0.00036 -0.00036 4.00706 R15 4.52105 -0.00004 0.00000 -0.00089 -0.00089 4.52016 R16 4.47738 -0.00002 0.00000 -0.00039 -0.00039 4.47699 R17 4.37718 -0.00002 0.00000 -0.00088 -0.00088 4.37630 R18 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R19 2.07902 0.00004 0.00000 0.00013 0.00013 2.07916 R20 2.61338 0.00000 0.00000 0.00007 0.00007 2.61345 R21 2.07792 0.00000 0.00000 -0.00001 -0.00001 2.07792 R22 2.07920 -0.00004 0.00000 -0.00013 -0.00013 2.07907 A1 2.06628 0.00001 0.00000 0.00011 0.00011 2.06639 A2 2.08804 0.00001 0.00000 0.00006 0.00006 2.08809 A3 2.11526 -0.00001 0.00000 -0.00011 -0.00011 2.11515 A4 2.06635 0.00000 0.00000 0.00001 0.00001 2.06637 A5 2.11523 0.00001 0.00000 -0.00007 -0.00007 2.11516 A6 2.08819 0.00000 0.00000 -0.00003 -0.00003 2.08816 A7 2.09406 0.00000 0.00000 0.00003 0.00003 2.09409 A8 2.11621 -0.00002 0.00000 -0.00010 -0.00010 2.11610 A9 1.73432 0.00000 0.00000 0.00018 0.00018 1.73451 A10 2.20964 0.00001 0.00000 0.00023 0.00023 2.20988 A11 2.00241 0.00002 0.00000 0.00009 0.00009 2.00251 A12 1.77340 0.00001 0.00000 0.00013 0.00013 1.77353 A13 1.54142 -0.00001 0.00000 -0.00005 -0.00005 1.54138 A14 2.09445 0.00000 0.00000 0.00002 0.00002 2.09448 A15 2.11589 0.00001 0.00000 0.00012 0.00012 2.11602 A16 1.73391 0.00001 0.00000 -0.00012 -0.00012 1.73379 A17 2.20865 0.00000 0.00000 -0.00004 -0.00004 2.20861 A18 2.00300 -0.00001 0.00000 -0.00011 -0.00011 2.00289 A19 1.77399 -0.00001 0.00000 0.00007 0.00007 1.77405 A20 1.54255 -0.00001 0.00000 -0.00004 -0.00004 1.54250 A21 1.58616 0.00001 0.00000 0.00005 0.00005 1.58621 A22 1.91935 -0.00001 0.00000 -0.00009 -0.00009 1.91927 A23 2.05745 0.00002 0.00000 0.00019 0.00019 2.05764 A24 1.72203 -0.00002 0.00000 -0.00015 -0.00015 1.72188 A25 2.01205 -0.00002 0.00000 -0.00009 -0.00009 2.01195 A26 2.09462 -0.00001 0.00000 -0.00023 -0.00023 2.09440 A27 2.09362 0.00004 0.00000 0.00036 0.00036 2.09398 A28 1.91853 0.00000 0.00000 -0.00002 -0.00002 1.91851 A29 1.58465 0.00001 0.00000 0.00044 0.00044 1.58509 A30 1.72179 0.00000 0.00000 -0.00012 -0.00012 1.72166 A31 2.05577 0.00001 0.00000 0.00049 0.00049 2.05626 A32 2.09496 -0.00001 0.00000 -0.00015 -0.00015 2.09481 A33 2.09419 -0.00001 0.00000 -0.00004 -0.00004 2.09415 A34 2.01209 0.00001 0.00000 0.00014 0.00014 2.01223 D1 0.00157 -0.00002 0.00000 -0.00172 -0.00172 -0.00015 D2 -2.96411 -0.00001 0.00000 -0.00118 -0.00118 -2.96529 D3 2.96596 -0.00002 0.00000 -0.00135 -0.00135 2.96461 D4 0.00028 -0.00001 0.00000 -0.00081 -0.00081 -0.00053 D5 0.01097 -0.00001 0.00000 0.00057 0.00057 0.01154 D6 -2.71533 -0.00002 0.00000 0.00049 0.00049 -2.71484 D7 1.91874 0.00001 0.00000 0.00087 0.00087 1.91961 D8 1.97834 -0.00001 0.00000 0.00075 0.00075 1.97909 D9 -2.95125 -0.00001 0.00000 0.00020 0.00020 -2.95105 D10 0.60564 -0.00002 0.00000 0.00012 0.00012 0.60576 D11 -1.04348 0.00001 0.00000 0.00049 0.00049 -1.04298 D12 -0.98388 -0.00001 0.00000 0.00038 0.00038 -0.98350 D13 2.95008 0.00001 0.00000 0.00068 0.00068 2.95076 D14 -0.60481 0.00000 0.00000 0.00075 0.00075 -0.60405 D15 1.04172 0.00002 0.00000 0.00067 0.00067 1.04239 D16 0.98148 0.00002 0.00000 0.00076 0.00076 0.98224 D17 -0.01344 0.00002 0.00000 0.00123 0.00123 -0.01221 D18 2.71487 0.00000 0.00000 0.00129 0.00129 2.71616 D19 -1.92179 0.00003 0.00000 0.00121 0.00121 -1.92058 D20 -1.98203 0.00003 0.00000 0.00130 0.00130 -1.98073 D21 -1.23350 0.00001 0.00000 0.00013 0.00013 -1.23336 D22 0.90518 0.00000 0.00000 -0.00011 -0.00011 0.90507 D23 0.92079 0.00002 0.00000 0.00028 0.00028 0.92106 D24 3.05946 0.00001 0.00000 0.00003 0.00003 3.05949 D25 -0.90341 -0.00001 0.00000 -0.00033 -0.00033 -0.90374 D26 1.23477 -0.00001 0.00000 -0.00030 -0.00030 1.23447 D27 -3.05816 0.00000 0.00000 -0.00033 -0.00033 -3.05850 D28 -0.91998 0.00000 0.00000 -0.00031 -0.00031 -0.92029 D29 -0.00093 0.00000 0.00000 0.00016 0.00016 -0.00076 D30 0.45547 0.00000 0.00000 0.00015 0.00015 0.45562 D31 -1.80028 -0.00001 0.00000 -0.00030 -0.00030 -1.80058 D32 1.78492 0.00001 0.00000 -0.00021 -0.00021 1.78471 D33 -0.45727 0.00000 0.00000 0.00008 0.00008 -0.45719 D34 -0.00086 0.00000 0.00000 0.00006 0.00006 -0.00080 D35 -2.25661 -0.00001 0.00000 -0.00039 -0.00039 -2.25700 D36 1.32858 0.00001 0.00000 -0.00029 -0.00029 1.32829 D37 1.80070 0.00000 0.00000 0.00005 0.00005 1.80076 D38 2.25711 0.00000 0.00000 0.00004 0.00004 2.25714 D39 0.00136 -0.00001 0.00000 -0.00041 -0.00041 0.00094 D40 -2.69663 0.00001 0.00000 -0.00032 -0.00032 -2.69695 D41 -1.78695 0.00001 0.00000 0.00015 0.00015 -1.78681 D42 -1.33055 0.00001 0.00000 0.00013 0.00013 -1.33042 D43 2.69688 0.00000 0.00000 -0.00032 -0.00032 2.69657 D44 -0.00110 0.00001 0.00000 -0.00023 -0.00023 -0.00133 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002431 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.833648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139121 -0.190780 0.174593 2 1 0 0.048557 0.028668 1.250549 3 6 0 1.412830 -0.183655 -0.400172 4 1 0 2.277434 0.041279 0.244740 5 6 0 -0.998432 -0.258686 -0.607156 6 1 0 -1.985443 -0.083433 -0.156935 7 1 0 -1.015138 -0.840227 -1.541669 8 6 0 1.579930 -0.244887 -1.770529 9 1 0 2.568570 -0.058384 -2.212423 10 1 0 0.894869 -0.829331 -2.403602 11 1 0 -0.943569 2.127117 -0.874421 12 6 0 -0.734401 1.501841 -1.754471 13 1 0 -1.612048 1.240389 -2.364317 14 6 0 0.525630 1.509503 -2.324467 15 1 0 1.318844 2.140015 -1.897438 16 1 0 0.650023 1.252960 -3.387077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397406 2.152023 0.000000 4 H 2.152012 2.445343 1.101837 0.000000 5 C 1.381944 2.151703 2.421293 3.398088 0.000000 6 H 2.152952 2.476032 3.408441 4.283575 1.098910 7 H 2.167868 3.111737 2.762088 3.848290 1.100810 8 C 2.421231 3.398065 1.381865 2.151676 2.828706 9 H 3.408461 4.283716 2.153064 2.476357 3.916697 10 H 2.761521 3.847756 2.167698 3.111778 2.671600 11 H 2.765012 3.146950 3.334246 3.997261 2.401354 12 C 2.710959 3.437064 3.047233 3.898876 2.117900 13 H 3.400132 4.158501 3.877584 4.834574 2.389846 14 C 3.047237 3.898873 2.712346 3.438796 2.898002 15 H 3.334317 3.997654 2.765878 3.148415 3.576083 16 H 3.876971 4.834070 3.401080 4.160136 3.567975 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916840 2.672299 0.000000 9 H 4.996468 3.728827 1.098847 0.000000 10 H 3.728280 2.095513 1.100757 1.852615 0.000000 11 H 2.546923 3.042281 3.577354 4.347619 3.802478 12 C 2.574940 2.368413 2.899560 3.681528 2.917234 13 H 2.600857 2.315602 3.570344 4.380349 3.251141 14 C 3.679827 2.916842 2.120443 2.577679 2.369122 15 H 4.346422 3.802090 2.402505 2.548331 3.041870 16 H 4.377836 3.249573 2.391966 2.603893 2.315839 11 12 13 14 15 11 H 0.000000 12 C 1.099641 0.000000 13 H 1.858209 1.100242 0.000000 14 C 2.154676 1.382980 2.154920 0.000000 15 H 2.482991 2.154884 3.101199 1.099585 0.000000 16 H 3.101150 2.154989 2.482572 1.100194 1.858282 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 1.251483 0.705106 -0.286268 2 1 0 1.837246 1.232479 -1.056203 3 6 0 1.259093 -0.692279 -0.286627 4 1 0 1.850456 -1.212828 -1.056928 5 6 0 0.375634 1.415806 0.512207 6 1 0 0.258490 2.499149 0.369914 7 1 0 0.083699 1.047774 1.507752 8 6 0 0.391519 -1.412855 0.511894 9 1 0 0.285633 -2.497245 0.369238 10 1 0 0.094949 -1.047708 1.507072 11 1 0 -1.306786 1.234980 -1.191689 12 6 0 -1.459181 0.684464 -0.252052 13 1 0 -2.007050 1.231745 0.529520 14 6 0 -1.453025 -0.698503 -0.252067 15 1 0 -1.294894 -1.247983 -1.191298 16 1 0 -1.994882 -1.250797 0.530103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766017 3.8579237 2.4537147 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 124.9996190058 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= 8.788202 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427511 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070869 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025944 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037715 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037608 Diff=-0.107D-03 RMSDP= 0.155D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037512 Diff=-0.955D-04 RMSDP= 0.434D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037537 Diff= 0.253D-04 RMSDP= 0.328D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037532 Diff=-0.532D-05 RMSDP= 0.629D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037527 Diff=-0.518D-05 RMSDP= 0.416D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037536 Diff= 0.942D-05 RMSDP= 0.313D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037532 Diff=-0.485D-05 RMSDP= 0.664D-04. 3-point extrapolation. It= 13 PL= 0.267D-05 DiagD=F ESCF= 3.037518 Diff=-0.138D-04 RMSDP= 0.755D-05. It= 14 PL= 0.199D-05 DiagD=F ESCF= 3.037526 Diff= 0.864D-05 RMSDP= 0.552D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037525 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.693D-06 DiagD=F ESCF= 3.037525 Diff=-0.437D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.037525 Diff= 0.246D-06 RMSDP= 0.996D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037525 Diff= 0.151D-07 RMSDP= 0.686D-06. It= 19 PL= 0.209D-06 DiagD=F ESCF= 3.037525 Diff=-0.234D-07 RMSDP= 0.520D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037525 Diff=-0.134D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.037525 Diff=-0.757D-09 RMSDP= 0.123D-05. It= 22 PL= 0.573D-06 DiagD=F ESCF= 3.037525 Diff=-0.234D-09 RMSDP= 0.439D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037525 Diff= 0.472D-09 RMSDP= 0.332D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037525 Diff=-0.538D-09 RMSDP= 0.882D-06. It= 25 PL= 0.404D-07 DiagD=F ESCF= 3.037525 Diff=-0.228D-08 RMSDP= 0.387D-07. Energy= 0.111629174682 NIter= 26. Dipole moment= -0.214496 -0.000649 0.049796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020646 -0.000012840 0.000022724 2 1 0.000002464 0.000020061 -0.000005229 3 6 0.000016124 -0.000025392 -0.000018415 4 1 -0.000003274 0.000017024 -0.000001087 5 6 -0.000029056 -0.000037841 -0.000018699 6 1 -0.000000991 -0.000014541 -0.000001570 7 1 0.000021614 0.000019791 0.000017675 8 6 -0.000084927 0.000068161 -0.000021856 9 1 -0.000005080 -0.000000704 -0.000005876 10 1 0.000014727 0.000012291 -0.000001615 11 1 -0.000002411 0.000018413 -0.000006082 12 6 0.000007379 0.000027401 -0.000014795 13 1 -0.000001041 0.000017499 -0.000003111 14 6 0.000032854 -0.000122657 0.000047340 15 1 -0.000007977 0.000012355 -0.000006404 16 1 0.000018948 0.000000976 0.000016999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122657 RMS 0.000029177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049968 RMS 0.000010418 Search for a saddle point. Step number 56 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Eigenvalues --- -0.06682 0.00165 0.00712 0.00928 0.01007 Eigenvalues --- 0.01313 0.01666 0.02037 0.02393 0.02692 Eigenvalues --- 0.03144 0.03365 0.03804 0.04016 0.04422 Eigenvalues --- 0.04496 0.05817 0.06358 0.07750 0.08261 Eigenvalues --- 0.09125 0.09897 0.10930 0.11491 0.11773 Eigenvalues --- 0.12059 0.12790 0.17606 0.24599 0.25599 Eigenvalues --- 0.29130 0.30749 0.37009 0.37818 0.39433 Eigenvalues --- 0.40263 0.41754 0.42115 0.49927 0.74315 Eigenvalues --- 0.78892 0.894711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00194 0.15148 -0.14538 0.00163 -0.14406 R6 R7 R8 R9 R10 1 -0.00486 -0.03284 0.49358 0.21028 0.05244 R11 R12 R13 R14 R15 1 -0.06175 -0.00046 -0.04407 0.44329 0.09748 R16 R17 R18 R19 R20 1 0.09984 -0.08725 -0.01423 -0.03628 -0.15538 R21 R22 A1 A2 A3 1 -0.00756 -0.02769 -0.05106 0.01014 0.04405 A4 A5 A6 A7 A8 1 -0.04693 0.03081 0.01750 0.04251 -0.01726 A9 A10 A11 A12 A13 1 -0.02034 -0.04914 0.06338 -0.01108 -0.03428 A14 A15 A16 A17 A18 1 0.04603 -0.00229 -0.00041 -0.01290 0.02119 A19 A20 A21 A22 A23 1 -0.02507 -0.06534 -0.07970 0.00226 -0.09302 A24 A25 A26 A27 A28 1 0.00996 -0.09965 0.01301 0.15785 -0.00101 A29 A30 A31 A32 A33 1 -0.00384 0.00630 -0.02544 -0.00663 0.15906 A34 D1 D2 D3 D4 1 -0.09489 0.02445 0.01392 0.04546 0.03493 D5 D6 D7 D8 D9 1 0.02822 -0.23558 0.01720 -0.02672 0.01299 D10 D11 D12 D13 D14 1 -0.25081 0.00197 -0.04195 -0.03718 0.15125 D15 D16 D17 D18 D19 1 -0.02381 0.02857 -0.04146 0.14697 -0.02809 D20 D21 D22 D23 D24 1 0.02429 -0.03626 -0.05660 -0.00153 -0.02188 D25 D26 D27 D28 D29 1 0.01959 0.01041 -0.02135 -0.03053 0.02147 D30 D31 D32 D33 D34 1 -0.00255 0.03036 -0.09340 0.03586 0.01183 D35 D36 D37 D38 D39 1 0.04474 -0.07902 -0.07095 -0.09497 -0.06206 D40 D41 D42 D43 D44 1 -0.18582 0.08539 0.06136 0.09427 -0.02949 RFO step: Lambda0=6.774802178D-09 Lambda=-1.46422040D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029170 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R2 2.64071 -0.00001 0.00000 0.00006 0.00006 2.64077 R3 2.61150 0.00002 0.00000 -0.00002 -0.00002 2.61147 R4 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R5 2.61135 -0.00002 0.00000 0.00000 0.00000 2.61135 R6 2.07664 0.00000 0.00000 -0.00003 -0.00003 2.07661 R7 2.08023 -0.00002 0.00000 -0.00020 -0.00020 2.08003 R8 4.00225 0.00001 0.00000 0.00052 0.00052 4.00277 R9 4.51615 0.00001 0.00000 0.00032 0.00032 4.51647 R10 4.47565 -0.00001 0.00000 -0.00049 -0.00049 4.47516 R11 4.37585 0.00001 0.00000 -0.00077 -0.00077 4.37508 R12 2.07652 0.00000 0.00000 0.00002 0.00002 2.07654 R13 2.08013 -0.00001 0.00000 0.00000 0.00000 2.08013 R14 4.00706 -0.00005 0.00000 -0.00049 -0.00049 4.00656 R15 4.52016 -0.00004 0.00000 -0.00069 -0.00069 4.51947 R16 4.47699 -0.00001 0.00000 -0.00004 -0.00004 4.47695 R17 4.37630 -0.00001 0.00000 0.00005 0.00005 4.37635 R18 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R19 2.07916 -0.00001 0.00000 -0.00013 -0.00013 2.07902 R20 2.61345 -0.00002 0.00000 -0.00003 -0.00003 2.61342 R21 2.07792 0.00000 0.00000 0.00002 0.00002 2.07794 R22 2.07907 0.00000 0.00000 0.00006 0.00006 2.07913 A1 2.06639 0.00000 0.00000 0.00003 0.00003 2.06641 A2 2.08809 0.00001 0.00000 0.00004 0.00004 2.08813 A3 2.11515 -0.00001 0.00000 -0.00005 -0.00005 2.11510 A4 2.06637 0.00000 0.00000 0.00001 0.00001 2.06637 A5 2.11516 0.00000 0.00000 -0.00011 -0.00011 2.11506 A6 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A7 2.09409 0.00000 0.00000 0.00007 0.00007 2.09417 A8 2.11610 -0.00001 0.00000 0.00002 0.00002 2.11613 A9 1.73451 -0.00001 0.00000 -0.00003 -0.00003 1.73447 A10 2.20988 -0.00001 0.00000 -0.00012 -0.00012 2.20975 A11 2.00251 0.00001 0.00000 0.00001 0.00001 2.00252 A12 1.77353 0.00001 0.00000 0.00021 0.00021 1.77373 A13 1.54138 0.00000 0.00000 0.00031 0.00031 1.54169 A14 2.09448 0.00000 0.00000 0.00001 0.00001 2.09448 A15 2.11602 0.00000 0.00000 0.00008 0.00008 2.11610 A16 1.73379 0.00000 0.00000 -0.00010 -0.00010 1.73370 A17 2.20861 0.00001 0.00000 0.00003 0.00003 2.20864 A18 2.00289 -0.00001 0.00000 -0.00012 -0.00012 2.00276 A19 1.77405 -0.00001 0.00000 -0.00001 -0.00001 1.77404 A20 1.54250 -0.00001 0.00000 -0.00028 -0.00028 1.54222 A21 1.58621 0.00001 0.00000 -0.00009 -0.00009 1.58612 A22 1.91927 -0.00001 0.00000 -0.00012 -0.00012 1.91915 A23 2.05764 0.00001 0.00000 -0.00012 -0.00012 2.05752 A24 1.72188 -0.00001 0.00000 -0.00001 -0.00001 1.72187 A25 2.01195 0.00000 0.00000 0.00000 0.00000 2.01196 A26 2.09440 0.00000 0.00000 0.00011 0.00011 2.09451 A27 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A28 1.91851 0.00001 0.00000 0.00004 0.00004 1.91856 A29 1.58509 0.00000 0.00000 0.00042 0.00042 1.58552 A30 1.72166 0.00001 0.00000 -0.00017 -0.00017 1.72150 A31 2.05626 0.00000 0.00000 0.00047 0.00047 2.05673 A32 2.09481 0.00000 0.00000 -0.00008 -0.00008 2.09473 A33 2.09415 0.00000 0.00000 0.00003 0.00003 2.09419 A34 2.01223 0.00000 0.00000 -0.00009 -0.00009 2.01213 D1 -0.00015 0.00000 0.00000 -0.00065 -0.00065 -0.00080 D2 -2.96529 0.00000 0.00000 -0.00028 -0.00028 -2.96557 D3 2.96461 -0.00001 0.00000 -0.00057 -0.00057 2.96404 D4 -0.00053 0.00000 0.00000 -0.00020 -0.00020 -0.00073 D5 0.01154 -0.00001 0.00000 -0.00002 -0.00002 0.01153 D6 -2.71484 -0.00002 0.00000 -0.00032 -0.00032 -2.71516 D7 1.91961 0.00000 0.00000 0.00024 0.00024 1.91985 D8 1.97909 -0.00001 0.00000 0.00043 0.00043 1.97953 D9 -2.95105 0.00000 0.00000 -0.00009 -0.00009 -2.95114 D10 0.60576 -0.00001 0.00000 -0.00040 -0.00040 0.60536 D11 -1.04298 0.00000 0.00000 0.00016 0.00016 -1.04282 D12 -0.98350 0.00000 0.00000 0.00035 0.00035 -0.98314 D13 2.95076 0.00000 0.00000 0.00037 0.00037 2.95113 D14 -0.60405 -0.00001 0.00000 0.00024 0.00024 -0.60381 D15 1.04239 0.00001 0.00000 0.00045 0.00045 1.04284 D16 0.98224 0.00001 0.00000 0.00077 0.00077 0.98301 D17 -0.01221 0.00001 0.00000 0.00075 0.00075 -0.01146 D18 2.71616 -0.00001 0.00000 0.00062 0.00062 2.71678 D19 -1.92058 0.00001 0.00000 0.00083 0.00083 -1.91975 D20 -1.98073 0.00002 0.00000 0.00115 0.00115 -1.97958 D21 -1.23336 0.00000 0.00000 -0.00035 -0.00035 -1.23372 D22 0.90507 0.00001 0.00000 -0.00030 -0.00030 0.90476 D23 0.92106 0.00001 0.00000 -0.00022 -0.00022 0.92084 D24 3.05949 0.00001 0.00000 -0.00017 -0.00017 3.05932 D25 -0.90374 -0.00001 0.00000 -0.00060 -0.00060 -0.90434 D26 1.23447 -0.00001 0.00000 -0.00049 -0.00049 1.23397 D27 -3.05850 0.00000 0.00000 -0.00057 -0.00057 -3.05907 D28 -0.92029 0.00000 0.00000 -0.00046 -0.00046 -0.92076 D29 -0.00076 0.00000 0.00000 0.00047 0.00047 -0.00029 D30 0.45562 0.00000 0.00000 0.00038 0.00038 0.45600 D31 -1.80058 -0.00001 0.00000 -0.00005 -0.00005 -1.80063 D32 1.78471 0.00001 0.00000 0.00033 0.00033 1.78504 D33 -0.45719 0.00000 0.00000 0.00043 0.00043 -0.45676 D34 -0.00080 0.00001 0.00000 0.00033 0.00033 -0.00047 D35 -2.25700 0.00000 0.00000 -0.00009 -0.00009 -2.25709 D36 1.32829 0.00002 0.00000 0.00028 0.00028 1.32857 D37 1.80076 0.00000 0.00000 0.00034 0.00034 1.80110 D38 2.25714 0.00000 0.00000 0.00024 0.00024 2.25739 D39 0.00094 0.00000 0.00000 -0.00018 -0.00018 0.00076 D40 -2.69695 0.00001 0.00000 0.00019 0.00019 -2.69676 D41 -1.78681 0.00000 0.00000 0.00061 0.00061 -1.78619 D42 -1.33042 0.00000 0.00000 0.00052 0.00052 -1.32990 D43 2.69657 -0.00001 0.00000 0.00009 0.00009 2.69665 D44 -0.00133 0.00001 0.00000 0.00047 0.00047 -0.00086 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-6.982463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,12) 2.1179 -DE/DX = 0.0 ! ! R9 R(5,13) 2.3898 -DE/DX = 0.0 ! ! R10 R(7,12) 2.3684 -DE/DX = 0.0 ! ! R11 R(7,13) 2.3156 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0988 -DE/DX = 0.0 ! ! R13 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R14 R(8,14) 2.1204 -DE/DX = 0.0 ! ! R15 R(8,16) 2.392 -DE/DX = 0.0 ! ! R16 R(10,14) 2.3691 -DE/DX = 0.0 ! ! R17 R(10,16) 2.3158 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R20 R(12,14) 1.383 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R22 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3952 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6388 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1893 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.394 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.19 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6427 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9826 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2439 -DE/DX = 0.0 ! ! A9 A(1,5,12) 99.3799 -DE/DX = 0.0 ! ! A10 A(1,5,13) 126.6167 -DE/DX = 0.0 ! ! A11 A(6,5,7) 114.7352 -DE/DX = 0.0 ! ! A12 A(6,5,12) 101.6157 -DE/DX = 0.0 ! ! A13 A(6,5,13) 88.3143 -DE/DX = 0.0 ! ! A14 A(3,8,9) 120.0046 -DE/DX = 0.0 ! ! A15 A(3,8,10) 121.2388 -DE/DX = 0.0 ! ! A16 A(3,8,14) 99.339 -DE/DX = 0.0 ! ! A17 A(3,8,16) 126.5439 -DE/DX = 0.0 ! ! A18 A(9,8,10) 114.7569 -DE/DX = 0.0 ! ! A19 A(9,8,14) 101.6458 -DE/DX = 0.0 ! ! A20 A(9,8,16) 88.379 -DE/DX = 0.0 ! ! A21 A(5,12,11) 90.8831 -DE/DX = 0.0 ! ! A22 A(5,12,14) 109.9658 -DE/DX = 0.0 ! ! A23 A(7,12,11) 117.8941 -DE/DX = 0.0 ! ! A24 A(7,12,14) 98.6562 -DE/DX = 0.0 ! ! A25 A(11,12,13) 115.2765 -DE/DX = 0.0 ! ! A26 A(11,12,14) 120.0001 -DE/DX = 0.0 ! ! A27 A(13,12,14) 119.9761 -DE/DX = 0.0 ! ! A28 A(8,14,12) 109.9227 -DE/DX = 0.0 ! ! A29 A(8,14,15) 90.8191 -DE/DX = 0.0 ! ! A30 A(10,14,12) 98.6441 -DE/DX = 0.0 ! ! A31 A(10,14,15) 117.8152 -DE/DX = 0.0 ! ! A32 A(12,14,15) 120.0239 -DE/DX = 0.0 ! ! A33 A(12,14,16) 119.9862 -DE/DX = 0.0 ! ! A34 A(15,14,16) 115.2921 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0085 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8984 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8594 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0305 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6614 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -155.5488 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) 109.9853 -DE/DX = 0.0 ! ! D8 D(2,1,5,13) 113.3937 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -169.0825 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) 34.7073 -DE/DX = 0.0 ! ! D11 D(3,1,5,12) -59.7586 -DE/DX = 0.0 ! ! D12 D(3,1,5,13) -56.3502 -DE/DX = 0.0 ! ! D13 D(1,3,8,9) 169.066 -DE/DX = 0.0 ! ! D14 D(1,3,8,10) -34.6098 -DE/DX = 0.0 ! ! D15 D(1,3,8,14) 59.7246 -DE/DX = 0.0 ! ! D16 D(1,3,8,16) 56.2781 -DE/DX = 0.0 ! ! D17 D(4,3,8,9) -0.6996 -DE/DX = 0.0 ! ! D18 D(4,3,8,10) 155.6246 -DE/DX = 0.0 ! ! D19 D(4,3,8,14) -110.041 -DE/DX = 0.0 ! ! D20 D(4,3,8,16) -113.4875 -DE/DX = 0.0 ! ! D21 D(1,5,12,11) -70.6665 -DE/DX = 0.0 ! ! D22 D(1,5,12,14) 51.8565 -DE/DX = 0.0 ! ! D23 D(6,5,12,11) 52.7729 -DE/DX = 0.0 ! ! D24 D(6,5,12,14) 175.2959 -DE/DX = 0.0 ! ! D25 D(3,8,14,12) -51.7804 -DE/DX = 0.0 ! ! D26 D(3,8,14,15) 70.7297 -DE/DX = 0.0 ! ! D27 D(9,8,14,12) -175.239 -DE/DX = 0.0 ! ! D28 D(9,8,14,15) -52.7289 -DE/DX = 0.0 ! ! D29 D(5,12,14,8) -0.0438 -DE/DX = 0.0 ! ! D30 D(5,12,14,10) 26.1051 -DE/DX = 0.0 ! ! D31 D(5,12,14,15) -103.1655 -DE/DX = 0.0 ! ! D32 D(5,12,14,16) 102.2565 -DE/DX = 0.0 ! ! D33 D(7,12,14,8) -26.1949 -DE/DX = 0.0 ! ! D34 D(7,12,14,10) -0.046 -DE/DX = 0.0 ! ! D35 D(7,12,14,15) -129.3166 -DE/DX = 0.0 ! ! D36 D(7,12,14,16) 76.1054 -DE/DX = 0.0 ! ! D37 D(11,12,14,8) 103.1758 -DE/DX = 0.0 ! ! D38 D(11,12,14,10) 129.3247 -DE/DX = 0.0 ! ! D39 D(11,12,14,15) 0.0541 -DE/DX = 0.0 ! ! D40 D(11,12,14,16) -154.5239 -DE/DX = 0.0 ! ! D41 D(13,12,14,8) -102.3765 -DE/DX = 0.0 ! ! D42 D(13,12,14,10) -76.2275 -DE/DX = 0.0 ! ! D43 D(13,12,14,15) 154.5018 -DE/DX = 0.0 ! ! D44 D(13,12,14,16) -0.0762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139121 -0.190780 0.174593 2 1 0 0.048557 0.028668 1.250549 3 6 0 1.412830 -0.183655 -0.400172 4 1 0 2.277434 0.041279 0.244740 5 6 0 -0.998432 -0.258686 -0.607156 6 1 0 -1.985443 -0.083433 -0.156935 7 1 0 -1.015138 -0.840227 -1.541669 8 6 0 1.579930 -0.244887 -1.770529 9 1 0 2.568570 -0.058384 -2.212423 10 1 0 0.894869 -0.829331 -2.403602 11 1 0 -0.943569 2.127117 -0.874421 12 6 0 -0.734401 1.501841 -1.754471 13 1 0 -1.612048 1.240389 -2.364317 14 6 0 0.525630 1.509503 -2.324467 15 1 0 1.318844 2.140015 -1.897438 16 1 0 0.650023 1.252960 -3.387077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397406 2.152023 0.000000 4 H 2.152012 2.445343 1.101837 0.000000 5 C 1.381944 2.151703 2.421293 3.398088 0.000000 6 H 2.152952 2.476032 3.408441 4.283575 1.098910 7 H 2.167868 3.111737 2.762088 3.848290 1.100810 8 C 2.421231 3.398065 1.381865 2.151676 2.828706 9 H 3.408461 4.283716 2.153064 2.476357 3.916697 10 H 2.761521 3.847756 2.167698 3.111778 2.671600 11 H 2.765012 3.146950 3.334246 3.997261 2.401354 12 C 2.710959 3.437064 3.047233 3.898876 2.117900 13 H 3.400132 4.158501 3.877584 4.834574 2.389846 14 C 3.047237 3.898873 2.712346 3.438796 2.898002 15 H 3.334317 3.997654 2.765878 3.148415 3.576083 16 H 3.876971 4.834070 3.401080 4.160136 3.567975 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916840 2.672299 0.000000 9 H 4.996468 3.728827 1.098847 0.000000 10 H 3.728280 2.095513 1.100757 1.852615 0.000000 11 H 2.546923 3.042281 3.577354 4.347619 3.802478 12 C 2.574940 2.368413 2.899560 3.681528 2.917234 13 H 2.600857 2.315602 3.570344 4.380349 3.251141 14 C 3.679827 2.916842 2.120443 2.577679 2.369122 15 H 4.346422 3.802090 2.402505 2.548331 3.041870 16 H 4.377836 3.249573 2.391966 2.603893 2.315839 11 12 13 14 15 11 H 0.000000 12 C 1.099641 0.000000 13 H 1.858209 1.100242 0.000000 14 C 2.154676 1.382980 2.154920 0.000000 15 H 2.482991 2.154884 3.101199 1.099585 0.000000 16 H 3.101150 2.154989 2.482572 1.100194 1.858282 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 1.251483 0.705106 -0.286268 2 1 0 1.837246 1.232479 -1.056203 3 6 0 1.259093 -0.692279 -0.286627 4 1 0 1.850456 -1.212828 -1.056928 5 6 0 0.375634 1.415806 0.512207 6 1 0 0.258490 2.499149 0.369914 7 1 0 0.083699 1.047774 1.507752 8 6 0 0.391519 -1.412855 0.511894 9 1 0 0.285633 -2.497245 0.369238 10 1 0 0.094949 -1.047708 1.507072 11 1 0 -1.306786 1.234980 -1.191689 12 6 0 -1.459181 0.684464 -0.252052 13 1 0 -2.007050 1.231745 0.529520 14 6 0 -1.453025 -0.698503 -0.252067 15 1 0 -1.294894 -1.247983 -1.191298 16 1 0 -1.994882 -1.250797 0.530103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766017 3.8579237 2.4537147 ********************************************************************** 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 -- -1.36482 -1.17075 -1.10547 -0.89141 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45570 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32504 -0.32391 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20545 0.20734 Alpha virt. eigenvalues -- 0.21908 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165228 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164964 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168974 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.890085 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169323 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892030 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211992 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895401 0.000000 0.000000 0.000000 14 C 0.000000 4.212253 0.000000 0.000000 15 H 0.000000 0.000000 0.891951 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken atomic charges: 1 1 C -0.165228 2 H 0.121452 3 C -0.164964 4 H 0.121447 5 C -0.168974 6 H 0.102331 7 H 0.109915 8 C -0.169323 9 H 0.102414 10 H 0.109945 11 H 0.107970 12 C -0.211992 13 H 0.104599 14 C -0.212253 15 H 0.108049 16 H 0.104611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043776 2 H 0.000000 3 C -0.043517 4 H 0.000000 5 C 0.043272 6 H 0.000000 7 H 0.000000 8 C 0.043036 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000578 13 H 0.000000 14 C 0.000407 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 H,5,B6,1,A5,3,D4,0 C,3,B7,1,A6,5,D5,0 H,8,B8,3,A7,1,D6,0 H,8,B9,3,A8,1,D7,0 H,5,B10,1,A9,3,D8,0 C,3,B11,1,A10,5,D9,0 H,12,B12,3,A11,1,D10,0 C,12,B13,3,A12,1,D11,0 H,14,B14,12,A13,3,D12,0 H,14,B15,12,A14,3,D13,0 Variables: B1=1.10183448 B2=1.39740566 B3=1.10183749 B4=1.38194421 B5=1.09890957 B6=1.10081025 B7=1.38186469 B8=1.09884662 B9=1.10075653 B10=2.40135351 B11=3.0472327 B12=1.10024197 B13=1.38298003 B14=1.09958535 B15=1.10019446 A1=118.39520208 A2=118.39400947 A3=121.18933335 A4=119.9825705 A5=121.24385244 A6=121.18995665 A7=120.0046261 A8=121.23880598 A9=89.73260524 A10=62.82854022 A11=132.60906119 A12=62.88571168 A13=120.02385986 A14=119.98623612 D1=-0.00849693 D2=169.85944837 D3=-169.08250658 D4=34.70729323 D5=-0.03046283 D6=169.06603215 D7=-34.60978471 D8=-85.35668246 D9=41.75114014 D10=-73.02580183 D11=-179.98503301 D12=-79.85824397 D13=125.56375759 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|15-Feb-2011|0||# opt=(calcfc,ts ,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,0.139 1205406,-0.1907798479,0.174593447|H,0.0485570779,0.0286682709,1.250548 843|C,1.412830363,-0.1836549481,-0.4001718147|H,2.2774338182,0.0412792 679,0.2447400472|C,-0.9984321773,-0.2586861656,-0.6071560953|H,-1.9854 426533,-0.0834325808,-0.1569353266|H,-1.0151375648,-0.8402269929,-1.54 16690218|C,1.579930042,-0.2448869887,-1.7705288363|H,2.5685704767,-0.0 583844307,-2.2124233723|H,0.8948691758,-0.829330559,-2.4036024919|H,-0 .9435687634,2.1271173406,-0.8744205583|C,-0.7344013338,1.501840897,-1. 7544712412|H,-1.6120481639,1.2403888237,-2.3643165049|C,0.5256303374,1 .5095026423,-2.324467068|H,1.31884412,2.1400152947,-1.8974382198|H,0.6 500233379,1.2529604855,-3.3870772298||Version=IA32W-G03RevE.01|State=1 -A|HF=0.1116292|RMSD=0.000e+000|RMSF=2.918e-005|Thermal=0.|Dipole=-0.0 821418,0.0975215,-0.1795298|PG=C01 [X(C6H10)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 7 minutes 15.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 10:32:57 2011. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: butediene_ethenetues.chk Charge = 0 Multiplicity = 1 C,0,0.1391205406,-0.1907798479,0.174593447 H,0,0.0485570779,0.0286682709,1.250548843 C,0,1.412830363,-0.1836549481,-0.4001718147 H,0,2.2774338182,0.0412792679,0.2447400472 C,0,-0.9984321773,-0.2586861656,-0.6071560953 H,0,-1.9854426533,-0.0834325808,-0.1569353266 H,0,-1.0151375648,-0.8402269929,-1.5416690218 C,0,1.579930042,-0.2448869887,-1.7705288363 H,0,2.5685704767,-0.0583844307,-2.2124233723 H,0,0.8948691758,-0.829330559,-2.4036024919 H,0,-0.9435687634,2.1271173406,-0.8744205583 C,0,-0.7344013338,1.501840897,-1.7544712412 H,0,-1.6120481639,1.2403888237,-2.3643165049 C,0,0.5256303374,1.5095026423,-2.324467068 H,0,1.31884412,2.1400152947,-1.8974382198 H,0,0.6500233379,1.2529604855,-3.3870772298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3974 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,12) 2.1179 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.3898 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.3684 calculate D2E/DX2 analytically ! ! R11 R(7,13) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0988 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.1204 calculate D2E/DX2 analytically ! ! R15 R(8,16) 2.392 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.3691 calculate D2E/DX2 analytically ! ! R17 R(10,16) 2.3158 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.383 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3952 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6388 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1893 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.394 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.19 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6427 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9826 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2439 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 99.3799 calculate D2E/DX2 analytically ! ! A10 A(1,5,13) 126.6167 calculate D2E/DX2 analytically ! ! A11 A(6,5,7) 114.7352 calculate D2E/DX2 analytically ! ! A12 A(6,5,12) 101.6157 calculate D2E/DX2 analytically ! ! A13 A(6,5,13) 88.3143 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 120.0046 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 121.2388 calculate D2E/DX2 analytically ! ! A16 A(3,8,14) 99.339 calculate D2E/DX2 analytically ! ! A17 A(3,8,16) 126.5439 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 114.7569 calculate D2E/DX2 analytically ! ! A19 A(9,8,14) 101.6458 calculate D2E/DX2 analytically ! ! A20 A(9,8,16) 88.379 calculate D2E/DX2 analytically ! ! A21 A(5,12,11) 90.8831 calculate D2E/DX2 analytically ! ! A22 A(5,12,14) 109.9658 calculate D2E/DX2 analytically ! ! A23 A(7,12,11) 117.8941 calculate D2E/DX2 analytically ! ! A24 A(7,12,14) 98.6562 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 115.2765 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 120.0001 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 119.9761 calculate D2E/DX2 analytically ! ! A28 A(8,14,12) 109.9227 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 90.8191 calculate D2E/DX2 analytically ! ! A30 A(10,14,12) 98.6441 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 117.8152 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 120.0239 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 119.9862 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 115.2921 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0085 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8984 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.8594 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0305 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.6614 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -155.5488 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) 109.9853 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,13) 113.3937 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -169.0825 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 34.7073 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,12) -59.7586 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,13) -56.3502 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,9) 169.066 calculate D2E/DX2 analytically ! ! D14 D(1,3,8,10) -34.6098 calculate D2E/DX2 analytically ! ! D15 D(1,3,8,14) 59.7246 calculate D2E/DX2 analytically ! ! D16 D(1,3,8,16) 56.2781 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,9) -0.6996 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,10) 155.6246 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,14) -110.041 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,16) -113.4875 calculate D2E/DX2 analytically ! ! D21 D(1,5,12,11) -70.6665 calculate D2E/DX2 analytically ! ! D22 D(1,5,12,14) 51.8565 calculate D2E/DX2 analytically ! ! D23 D(6,5,12,11) 52.7729 calculate D2E/DX2 analytically ! ! D24 D(6,5,12,14) 175.2959 calculate D2E/DX2 analytically ! ! D25 D(3,8,14,12) -51.7804 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,15) 70.7297 calculate D2E/DX2 analytically ! ! D27 D(9,8,14,12) -175.239 calculate D2E/DX2 analytically ! ! D28 D(9,8,14,15) -52.7289 calculate D2E/DX2 analytically ! ! D29 D(5,12,14,8) -0.0438 calculate D2E/DX2 analytically ! ! D30 D(5,12,14,10) 26.1051 calculate D2E/DX2 analytically ! ! D31 D(5,12,14,15) -103.1655 calculate D2E/DX2 analytically ! ! D32 D(5,12,14,16) 102.2565 calculate D2E/DX2 analytically ! ! D33 D(7,12,14,8) -26.1949 calculate D2E/DX2 analytically ! ! D34 D(7,12,14,10) -0.046 calculate D2E/DX2 analytically ! ! D35 D(7,12,14,15) -129.3166 calculate D2E/DX2 analytically ! ! D36 D(7,12,14,16) 76.1054 calculate D2E/DX2 analytically ! ! D37 D(11,12,14,8) 103.1758 calculate D2E/DX2 analytically ! ! D38 D(11,12,14,10) 129.3247 calculate D2E/DX2 analytically ! ! D39 D(11,12,14,15) 0.0541 calculate D2E/DX2 analytically ! ! D40 D(11,12,14,16) -154.5239 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,8) -102.3765 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,10) -76.2275 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,15) 154.5018 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,16) -0.0762 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 0.139121 -0.190780 0.174593 2 1 0 0.048557 0.028668 1.250549 3 6 0 1.412830 -0.183655 -0.400172 4 1 0 2.277434 0.041279 0.244740 5 6 0 -0.998432 -0.258686 -0.607156 6 1 0 -1.985443 -0.083433 -0.156935 7 1 0 -1.015138 -0.840227 -1.541669 8 6 0 1.579930 -0.244887 -1.770529 9 1 0 2.568570 -0.058384 -2.212423 10 1 0 0.894869 -0.829331 -2.403602 11 1 0 -0.943569 2.127117 -0.874421 12 6 0 -0.734401 1.501841 -1.754471 13 1 0 -1.612048 1.240389 -2.364317 14 6 0 0.525630 1.509503 -2.324467 15 1 0 1.318844 2.140015 -1.897438 16 1 0 0.650023 1.252960 -3.387077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.397406 2.152023 0.000000 4 H 2.152012 2.445343 1.101837 0.000000 5 C 1.381944 2.151703 2.421293 3.398088 0.000000 6 H 2.152952 2.476032 3.408441 4.283575 1.098910 7 H 2.167868 3.111737 2.762088 3.848290 1.100810 8 C 2.421231 3.398065 1.381865 2.151676 2.828706 9 H 3.408461 4.283716 2.153064 2.476357 3.916697 10 H 2.761521 3.847756 2.167698 3.111778 2.671600 11 H 2.765012 3.146950 3.334246 3.997261 2.401354 12 C 2.710959 3.437064 3.047233 3.898876 2.117900 13 H 3.400132 4.158501 3.877584 4.834574 2.389846 14 C 3.047237 3.898873 2.712346 3.438796 2.898002 15 H 3.334317 3.997654 2.765878 3.148415 3.576083 16 H 3.876971 4.834070 3.401080 4.160136 3.567975 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916840 2.672299 0.000000 9 H 4.996468 3.728827 1.098847 0.000000 10 H 3.728280 2.095513 1.100757 1.852615 0.000000 11 H 2.546923 3.042281 3.577354 4.347619 3.802478 12 C 2.574940 2.368413 2.899560 3.681528 2.917234 13 H 2.600857 2.315602 3.570344 4.380349 3.251141 14 C 3.679827 2.916842 2.120443 2.577679 2.369122 15 H 4.346422 3.802090 2.402505 2.548331 3.041870 16 H 4.377836 3.249573 2.391966 2.603893 2.315839 11 12 13 14 15 11 H 0.000000 12 C 1.099641 0.000000 13 H 1.858209 1.100242 0.000000 14 C 2.154676 1.382980 2.154920 0.000000 15 H 2.482991 2.154884 3.101199 1.099585 0.000000 16 H 3.101150 2.154989 2.482572 1.100194 1.858282 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 1.251483 0.705106 -0.286268 2 1 0 1.837246 1.232479 -1.056203 3 6 0 1.259093 -0.692279 -0.286627 4 1 0 1.850456 -1.212828 -1.056928 5 6 0 0.375634 1.415806 0.512207 6 1 0 0.258490 2.499149 0.369914 7 1 0 0.083699 1.047774 1.507752 8 6 0 0.391519 -1.412855 0.511894 9 1 0 0.285633 -2.497245 0.369238 10 1 0 0.094949 -1.047708 1.507072 11 1 0 -1.306786 1.234980 -1.191689 12 6 0 -1.459181 0.684464 -0.252052 13 1 0 -2.007050 1.231745 0.529520 14 6 0 -1.453025 -0.698503 -0.252067 15 1 0 -1.294894 -1.247983 -1.191298 16 1 0 -1.994882 -1.250797 0.530103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766017 3.8579237 2.4537147 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 124.9996190058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: butediene_ethenetues.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= 8.788160 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427507 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070871 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025945 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037716 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037608 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.592D-04 DiagD=F ESCF= 3.037512 Diff=-0.961D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037538 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037532 Diff=-0.536D-05 RMSDP= 0.633D-04. It= 10 PL= 0.647D-04 DiagD=F ESCF= 3.037527 Diff=-0.521D-05 RMSDP= 0.417D-04. It= 11 PL= 0.244D-04 DiagD=F ESCF= 3.037536 Diff= 0.948D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037532 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037518 Diff=-0.139D-04 RMSDP= 0.756D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037526 Diff= 0.872D-05 RMSDP= 0.553D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 3.037525 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.685D-06 DiagD=F ESCF= 3.037525 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037525 Diff= 0.247D-06 RMSDP= 0.996D-06. It= 18 PL= 0.425D-06 DiagD=F ESCF= 3.037525 Diff= 0.151D-07 RMSDP= 0.686D-06. It= 19 PL= 0.217D-06 DiagD=F ESCF= 3.037525 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037525 Diff=-0.134D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.126D-06 DiagD=F ESCF= 3.037525 Diff=-0.755D-09 RMSDP= 0.121D-05. It= 22 PL= 0.568D-06 DiagD=F ESCF= 3.037525 Diff=-0.239D-09 RMSDP= 0.440D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037525 Diff= 0.494D-09 RMSDP= 0.332D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037525 Diff=-0.557D-09 RMSDP= 0.839D-06. It= 25 PL= 0.481D-07 DiagD=F ESCF= 3.037525 Diff=-0.207D-08 RMSDP= 0.489D-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. ALL CONVERGERS ARE NOW FORCED ON SHIFT=1000, PULAY ON, CAMP-KING ON AND ITERATION COUNTER RESET 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= 42 J= 40 Difference= 7.3553253255D-05 Max difference between analytic and numerical forces: I= 35 Difference= 9.1339234270D-05 Energy= 0.111629174683 NIter= 26. Dipole moment= -0.214496 -0.000649 0.049796 ********************************************************************** 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 -- -1.36482 -1.17075 -1.10547 -0.89141 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45570 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32504 -0.32391 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16977 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20545 0.20734 Alpha virt. eigenvalues -- 0.21908 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165228 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164964 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878553 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168974 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897669 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.890085 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169323 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897586 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890055 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892030 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.211992 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895401 0.000000 0.000000 0.000000 14 C 0.000000 4.212253 0.000000 0.000000 15 H 0.000000 0.000000 0.891951 0.000000 16 H 0.000000 0.000000 0.000000 0.895389 Mulliken atomic charges: 1 1 C -0.165228 2 H 0.121452 3 C -0.164964 4 H 0.121447 5 C -0.168974 6 H 0.102331 7 H 0.109915 8 C -0.169323 9 H 0.102414 10 H 0.109945 11 H 0.107970 12 C -0.211992 13 H 0.104599 14 C -0.212253 15 H 0.108049 16 H 0.104611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043776 2 H 0.000000 3 C -0.043517 4 H 0.000000 5 C 0.043272 6 H 0.000000 7 H 0.000000 8 C 0.043036 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000578 13 H 0.000000 14 C 0.000407 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.169262 2 H 0.101568 3 C -0.168454 4 H 0.101497 5 C -0.032474 6 H 0.067271 7 H 0.044870 8 C -0.033224 9 H 0.067301 10 H 0.044934 11 H 0.052394 12 C -0.129064 13 H 0.064597 14 C -0.128997 15 H 0.052505 16 H 0.064580 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067695 2 H 0.000000 3 C -0.066957 4 H 0.000000 5 C 0.079667 6 H 0.000000 7 H 0.000000 8 C 0.079011 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012074 13 H 0.000000 14 C -0.011912 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -956.2174 -5.9885 -4.1692 -0.4318 0.0517 0.2468 Low frequencies --- 3.8488 146.9605 246.6712 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3267373 1.4094278 1.2390204 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 -- -956.2174 146.9599 246.6712 Red. masses -- 6.2210 1.9523 4.8570 Frc consts -- 3.3514 0.0248 0.1741 IR Inten -- 5.6081 0.2698 0.3438 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 0.01 0.09 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 0.08 -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 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 0.07 0.14 0.02 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 10 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 11 1 0.22 0.06 0.09 0.22 -0.23 -0.29 0.20 -0.27 -0.02 12 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 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 -0.02 -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 -- 272.2028 389.4012 422.0757 Red. masses -- 2.8211 2.8251 2.0641 Frc consts -- 0.1232 0.2524 0.2167 IR Inten -- 0.4617 0.0436 2.4927 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 -0.02 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 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 12 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 13 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.01 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.25 -0.01 0.06 0.06 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 505.9227 629.6387 685.4055 Red. masses -- 3.5561 2.0825 1.0991 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8544 0.5517 1.2963 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 0.02 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 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 8 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 9 1 0.15 -0.01 0.24 0.13 -0.04 -0.31 0.00 0.00 0.05 10 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 0.26 -0.03 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 13 1 0.24 -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 -0.25 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.12 0.29 10 11 12 A A A Frequencies -- 729.3930 816.8981 876.1564 Red. masses -- 1.1443 1.2531 1.0229 Frc consts -- 0.3587 0.4927 0.4626 IR Inten -- 20.3178 0.3728 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 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 0.35 -0.11 0.30 -0.44 0.12 -0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 11 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 12 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 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 -0.02 -0.02 -0.01 0.00 0.02 15 1 0.00 -0.01 0.02 -0.04 0.02 -0.04 -0.10 0.42 -0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.24 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.0807 923.0478 938.3527 Red. masses -- 1.2181 1.1497 1.0719 Frc consts -- 0.6023 0.5771 0.5561 IR Inten -- 2.6646 28.8062 0.9467 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 0.09 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 0.09 -0.02 0.07 -0.38 0.04 -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 0.01 0.38 0.06 0.13 -0.01 -0.01 -0.03 7 1 0.34 0.20 0.20 -0.24 -0.01 -0.09 -0.06 0.00 -0.03 8 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 0.01 9 1 0.31 -0.04 0.02 0.38 -0.05 0.13 0.01 -0.01 0.03 10 1 0.35 -0.20 0.20 -0.24 0.00 -0.09 0.05 0.00 0.02 11 1 -0.27 0.00 -0.09 -0.10 -0.04 -0.04 0.49 0.04 0.15 12 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 13 1 -0.28 -0.05 -0.13 -0.09 0.01 -0.05 -0.42 -0.03 -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 -0.10 0.04 -0.04 -0.49 0.03 -0.14 16 1 -0.28 0.05 -0.13 -0.09 -0.01 -0.05 0.42 -0.02 0.23 16 17 18 A A A Frequencies -- 984.0337 992.5828 1046.3149 Red. masses -- 1.4584 1.2840 1.0831 Frc consts -- 0.8321 0.7454 0.6987 IR Inten -- 4.6474 2.4644 1.3753 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 -0.48 -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 0.49 -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 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 7 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 8 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 -0.16 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.05 -0.16 10 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.09 -0.15 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.27 -0.12 -0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.02 13 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 -0.32 -0.07 -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 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5473 1100.3651 1101.3303 Red. masses -- 1.5744 1.2425 1.3173 Frc consts -- 1.0991 0.8864 0.9414 IR Inten -- 0.1155 26.6228 8.6214 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 0.02 0.00 2 1 -0.01 -0.21 -0.02 -0.01 -0.11 -0.02 -0.01 0.09 0.03 3 6 0.02 -0.06 -0.08 0.01 -0.01 0.01 -0.02 0.04 0.03 4 1 0.01 -0.21 0.02 -0.01 -0.03 0.01 0.00 0.14 -0.04 5 6 -0.04 0.09 -0.05 -0.03 0.01 -0.03 -0.08 -0.06 -0.04 6 1 -0.22 0.11 0.35 0.05 0.04 0.12 0.46 0.02 0.06 7 1 0.36 -0.22 -0.02 0.19 -0.05 0.02 0.38 0.18 0.18 8 6 0.04 0.09 0.05 -0.08 0.05 -0.05 0.01 -0.04 0.00 9 1 0.20 0.11 -0.36 0.42 -0.03 0.10 -0.19 -0.02 0.07 10 1 -0.37 -0.22 0.02 0.41 -0.13 0.16 -0.04 0.13 -0.07 11 1 0.19 0.01 0.04 0.17 0.08 0.06 0.44 0.09 0.12 12 6 -0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.09 -0.02 -0.03 13 1 0.11 0.04 0.06 0.15 0.03 0.07 0.40 0.13 0.19 14 6 0.04 -0.01 0.01 -0.07 0.01 -0.03 0.04 -0.01 0.01 15 1 -0.20 0.02 -0.05 0.45 -0.11 0.13 -0.08 -0.02 -0.01 16 1 -0.13 0.04 -0.06 0.40 -0.12 0.20 -0.08 0.04 -0.03 22 23 24 A A A Frequencies -- 1170.4558 1208.2085 1267.8660 Red. masses -- 1.4781 1.1966 1.1692 Frc consts -- 1.1931 1.0291 1.1074 IR Inten -- 0.0808 0.2395 0.4094 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 -0.21 -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 -0.05 0.06 0.11 0.00 -0.01 -0.05 7 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 1 -0.02 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 12 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.12 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 0.46 0.10 0.04 -0.01 0.02 0.05 -0.01 0.02 25 26 27 A A A Frequencies -- 1353.5160 1370.6894 1393.0449 Red. masses -- 1.1961 1.2490 1.1028 Frc consts -- 1.2911 1.3826 1.2609 IR Inten -- 0.0218 0.4060 0.7625 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 0.15 -0.18 -0.13 -0.03 0.12 0.03 3 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.02 -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 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.39 0.09 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.21 0.03 -0.40 10 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.09 11 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.17 0.10 12 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 13 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.18 -0.13 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 0.09 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.18 0.13 28 29 30 A A A Frequencies -- 1395.4275 1484.0183 1540.6783 Red. masses -- 1.1155 1.8382 3.8000 Frc consts -- 1.2798 2.3852 5.3145 IR Inten -- 0.2617 0.9753 3.6684 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 0.19 -0.20 -0.03 0.43 -0.22 0.00 0.09 7 1 -0.08 0.19 0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 8 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.03 0.01 9 1 0.11 0.01 -0.19 -0.20 0.03 0.43 -0.21 0.00 0.09 10 1 0.08 0.19 -0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 11 1 0.16 -0.37 -0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 12 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 13 1 -0.02 -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 -- 1689.5538 1720.5539 3144.4337 Red. masses -- 6.6528 8.8716 1.0978 Frc consts -- 11.1892 15.4734 6.3953 IR Inten -- 3.8788 0.0632 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.20 0.22 -0.13 0.43 0.12 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 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 5 6 0.20 -0.19 -0.20 0.09 -0.15 -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 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 10 1 -0.07 0.21 0.09 0.12 -0.17 0.01 0.05 -0.05 -0.16 11 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 12 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 13 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.23 0.37 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3148.9916 3150.4659 3173.9636 Red. masses -- 1.0936 1.0912 1.1083 Frc consts -- 6.3896 6.3815 6.5784 IR Inten -- 3.0376 0.8628 7.7022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 0.15 0.14 -0.20 -0.17 -0.16 0.22 0.03 0.02 -0.03 3 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 4 1 0.12 -0.11 -0.16 0.20 -0.18 -0.26 0.04 -0.04 -0.06 5 6 0.01 0.04 -0.05 -0.01 -0.03 0.03 0.00 0.00 0.00 6 1 0.04 -0.33 0.02 -0.03 0.25 -0.02 0.01 -0.05 0.01 7 1 -0.17 -0.19 0.56 0.12 0.14 -0.40 0.00 0.00 0.02 8 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 9 1 0.04 0.28 0.02 0.04 0.30 0.02 0.00 0.04 0.01 10 1 -0.15 0.16 0.48 -0.15 0.17 0.50 0.00 0.00 0.01 11 1 0.00 0.01 -0.01 0.02 0.08 -0.12 -0.05 -0.21 0.32 12 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 13 1 0.01 -0.01 -0.02 0.08 -0.09 -0.12 -0.29 0.30 0.40 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 15 1 0.01 -0.03 -0.04 -0.02 0.07 0.12 -0.05 0.21 0.32 16 1 0.03 0.04 -0.05 -0.08 -0.08 0.11 -0.28 -0.31 0.40 37 38 39 A A A Frequencies -- 3174.3420 3183.1612 3187.0773 Red. masses -- 1.0852 1.0858 1.0509 Frc consts -- 6.4424 6.4823 6.2892 IR Inten -- 12.2004 42.1787 18.3115 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 -0.33 -0.29 0.43 -0.35 -0.31 0.45 0.04 0.04 -0.05 3 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 0.33 -0.28 -0.42 -0.35 0.31 0.45 0.04 -0.04 -0.05 5 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 7 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.26 -0.07 0.07 0.22 0.02 -0.02 -0.06 11 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.29 -0.50 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 13 1 0.00 0.00 -0.01 -0.05 0.05 0.07 -0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.02 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.01 0.01 -0.01 -0.04 -0.04 0.07 -0.19 -0.18 0.28 40 41 42 A A A Frequencies -- 3195.8723 3197.9099 3198.5070 Red. masses -- 1.0516 1.0548 1.0509 Frc consts -- 6.3284 6.3558 6.3342 IR Inten -- 1.5640 5.4726 40.3026 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 0.02 0.02 -0.02 -0.03 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.02 -0.02 5 6 0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.01 6 1 -0.05 0.48 -0.07 -0.07 0.65 -0.09 -0.03 0.27 -0.04 7 1 -0.07 -0.11 0.26 -0.09 -0.13 0.31 -0.05 -0.07 0.16 8 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 -0.03 0.02 9 1 0.04 0.42 0.06 -0.06 -0.55 -0.08 0.05 0.50 0.07 10 1 0.07 -0.09 -0.23 -0.07 0.11 0.25 0.08 -0.11 -0.27 11 1 -0.05 -0.17 0.29 0.02 0.07 -0.13 0.06 0.18 -0.31 12 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 13 1 0.14 -0.14 -0.22 -0.08 0.08 0.12 -0.17 0.16 0.24 14 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 15 1 0.06 -0.18 -0.31 -0.01 0.02 0.03 -0.06 0.19 0.34 16 1 -0.15 -0.15 0.23 0.00 0.00 -0.01 0.18 0.18 -0.27 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.36131 467.80117 735.51387 X 0.99964 -0.00217 -0.02692 Y 0.00216 1.00000 -0.00015 Z 0.02692 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18515 0.11776 Rotational constants (GHZ): 4.37660 3.85792 2.45371 1 imaginary frequencies ignored. Zero-point vibrational energy 371800.1 (Joules/Mol) 88.86235 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.44 354.90 391.64 560.26 607.27 (Kelvin) 727.91 905.91 986.14 1049.43 1175.33 1260.59 1318.03 1328.06 1350.08 1415.80 1428.10 1505.41 1566.17 1583.18 1584.57 1684.02 1738.34 1824.17 1947.41 1972.11 2004.28 2007.71 2135.17 2216.69 2430.89 2475.49 4524.13 4530.69 4532.81 4566.62 4567.16 4579.85 4585.49 4598.14 4601.07 4601.93 Zero-point correction= 0.141611 (Hartree/Particle) Thermal correction to Energy= 0.147789 Thermal correction to Enthalpy= 0.148734 Thermal correction to Gibbs Free Energy= 0.112349 Sum of electronic and zero-point Energies= 0.253240 Sum of electronic and thermal Energies= 0.259419 Sum of electronic and thermal Enthalpies= 0.260363 Sum of electronic and thermal Free Energies= 0.223978 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.739 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.927 10.995 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210438D-51 -51.676876 -118.990403 Total V=0 0.288140D+14 13.459603 30.991881 Vib (Bot) 0.533969D-64 -64.272484 -147.992864 Vib (Bot) 1 0.138096D+01 0.140180 0.322776 Vib (Bot) 2 0.792463D+00 -0.101021 -0.232609 Vib (Bot) 3 0.709191D+00 -0.149237 -0.343630 Vib (Bot) 4 0.461242D+00 -0.336072 -0.773833 Vib (Bot) 5 0.415353D+00 -0.381582 -0.878626 Vib (Bot) 6 0.323147D+00 -0.490600 -1.129649 Vib (V=0) 0.731129D+01 0.863994 1.989420 Vib (V=0) 1 0.196869D+01 0.294176 0.677366 Vib (V=0) 2 0.143702D+01 0.157461 0.362568 Vib (V=0) 3 0.136773D+01 0.136000 0.313151 Vib (V=0) 4 0.118025D+01 0.071975 0.165729 Vib (V=0) 5 0.115001D+01 0.060703 0.139774 Vib (V=0) 6 0.109533D+01 0.039547 0.091060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134838D+06 5.129811 11.811827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020732 -0.000012839 0.000022733 2 1 0.000002464 0.000020055 -0.000005226 3 6 0.000016072 -0.000025389 -0.000018338 4 1 -0.000003273 0.000017022 -0.000001088 5 6 -0.000029082 -0.000037785 -0.000018773 6 1 -0.000000994 -0.000014542 -0.000001567 7 1 0.000021611 0.000019782 0.000017680 8 6 -0.000084956 0.000068215 -0.000021922 9 1 -0.000005080 -0.000000705 -0.000005874 10 1 0.000014733 0.000012279 -0.000001611 11 1 -0.000002413 0.000018423 -0.000006087 12 6 0.000007322 0.000027338 -0.000014739 13 1 -0.000001043 0.000017507 -0.000003116 14 6 0.000032943 -0.000122716 0.000047339 15 1 -0.000007982 0.000012366 -0.000006406 16 1 0.000018944 0.000000987 0.000016997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122716 RMS 0.000029188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050007 RMS 0.000010419 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 --- -0.08057 0.00180 0.00688 0.00876 0.00908 Eigenvalues --- 0.01075 0.01216 0.01673 0.01817 0.01857 Eigenvalues --- 0.02223 0.02407 0.02727 0.02891 0.03079 Eigenvalues --- 0.03601 0.04408 0.04701 0.06500 0.06521 Eigenvalues --- 0.07596 0.08207 0.08741 0.08841 0.09468 Eigenvalues --- 0.11536 0.11562 0.14774 0.28940 0.29974 Eigenvalues --- 0.32214 0.32836 0.35329 0.36013 0.36017 Eigenvalues --- 0.36306 0.36433 0.36497 0.45404 0.59324 Eigenvalues --- 0.59693 0.721411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00200 0.13013 -0.12273 0.00198 -0.12252 R6 R7 R8 R9 R10 1 -0.00159 -0.01139 0.49661 0.19183 0.12846 R11 R12 R13 R14 R15 1 -0.10059 -0.00150 -0.01128 0.49505 0.19140 R16 R17 R18 R19 R20 1 0.12789 -0.10044 -0.00081 -0.01751 -0.15167 R21 R22 A1 A2 A3 1 -0.00072 -0.01740 -0.04163 0.01376 0.03055 A4 A5 A6 A7 A8 1 -0.04159 0.03052 0.01376 0.03320 0.02913 A9 A10 A11 A12 A13 1 -0.00384 -0.02890 0.00826 -0.01510 -0.01860 A14 A15 A16 A17 A18 1 0.03301 0.02877 -0.00353 -0.02848 0.00810 A19 A20 A21 A22 A23 1 -0.01497 -0.01842 -0.04498 -0.00625 -0.06654 A24 A25 A26 A27 A28 1 0.01561 -0.03841 0.01564 0.09502 -0.00624 A29 A30 A31 A32 A33 1 -0.04476 0.01567 -0.06634 0.01543 0.09458 A34 D1 D2 D3 D4 1 -0.03840 0.00013 -0.01845 0.01871 0.00013 D5 D6 D7 D8 D9 1 0.02745 -0.17281 0.01908 0.00616 0.01413 D10 D11 D12 D13 D14 1 -0.18613 0.00575 -0.00717 -0.01358 0.18568 D15 D16 D17 D18 D19 1 -0.00548 0.00729 -0.02692 0.17234 -0.01882 D20 D21 D22 D23 D24 1 -0.00605 -0.02623 -0.03052 0.00303 -0.00126 D25 D26 D27 D28 D29 1 0.03060 0.02626 0.00139 -0.00295 0.00001 D30 D31 D32 D33 D34 1 -0.01171 0.05287 -0.12094 0.01171 -0.00001 D35 D36 D37 D38 D39 1 0.06457 -0.10923 -0.05304 -0.06476 -0.00018 D40 D41 D42 D43 D44 1 -0.17399 0.12126 0.10954 0.17412 0.00031 Angle between quadratic step and forces= 49.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057783 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R2 2.64071 -0.00001 0.00000 0.00010 0.00010 2.64081 R3 2.61150 0.00002 0.00000 -0.00013 -0.00013 2.61137 R4 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R5 2.61135 -0.00002 0.00000 0.00002 0.00002 2.61137 R6 2.07664 0.00000 0.00000 -0.00007 -0.00007 2.07657 R7 2.08023 -0.00002 0.00000 -0.00011 -0.00011 2.08012 R8 4.00225 0.00001 0.00000 0.00251 0.00251 4.00477 R9 4.51615 0.00001 0.00000 0.00184 0.00184 4.51800 R10 4.47565 -0.00001 0.00000 0.00068 0.00068 4.47633 R11 4.37585 0.00001 0.00000 0.00027 0.00027 4.37613 R12 2.07652 0.00000 0.00000 0.00005 0.00005 2.07657 R13 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R14 4.00706 -0.00005 0.00000 -0.00230 -0.00230 4.00476 R15 4.52016 -0.00004 0.00000 -0.00217 -0.00217 4.51799 R16 4.47699 -0.00001 0.00000 -0.00066 -0.00066 4.47633 R17 4.37630 -0.00001 0.00000 -0.00017 -0.00017 4.37613 R18 2.07802 0.00001 0.00000 -0.00004 -0.00004 2.07799 R19 2.07916 -0.00001 0.00000 -0.00007 -0.00007 2.07909 R20 2.61345 -0.00002 0.00000 -0.00008 -0.00008 2.61337 R21 2.07792 0.00000 0.00000 0.00007 0.00007 2.07799 R22 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 A1 2.06639 0.00000 0.00000 -0.00003 -0.00003 2.06635 A2 2.08809 0.00001 0.00000 0.00009 0.00009 2.08819 A3 2.11515 -0.00001 0.00000 -0.00009 -0.00009 2.11506 A4 2.06637 0.00000 0.00000 -0.00001 -0.00001 2.06635 A5 2.11516 0.00000 0.00000 -0.00011 -0.00011 2.11506 A6 2.08816 0.00000 0.00000 0.00003 0.00003 2.08819 A7 2.09409 0.00000 0.00000 0.00028 0.00028 2.09437 A8 2.11610 -0.00001 0.00000 0.00000 0.00000 2.11610 A9 1.73451 -0.00001 0.00000 -0.00059 -0.00059 1.73392 A10 2.20988 -0.00001 0.00000 -0.00083 -0.00083 2.20904 A11 2.00251 0.00001 0.00000 0.00014 0.00014 2.00265 A12 1.77353 0.00001 0.00000 0.00032 0.00032 1.77385 A13 1.54138 0.00000 0.00000 0.00045 0.00045 1.54182 A14 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09437 A15 2.11602 0.00000 0.00000 0.00009 0.00009 2.11610 A16 1.73379 0.00000 0.00000 0.00012 0.00012 1.73392 A17 2.20861 0.00001 0.00000 0.00044 0.00044 2.20905 A18 2.00289 -0.00001 0.00000 -0.00024 -0.00024 2.00265 A19 1.77405 -0.00001 0.00000 -0.00020 -0.00020 1.77385 A20 1.54250 -0.00001 0.00000 -0.00069 -0.00069 1.54182 A21 1.58621 0.00001 0.00000 -0.00034 -0.00034 1.58587 A22 1.91927 -0.00001 0.00000 -0.00043 -0.00043 1.91884 A23 2.05764 0.00001 0.00000 -0.00046 -0.00046 2.05718 A24 1.72188 -0.00001 0.00000 -0.00025 -0.00025 1.72163 A25 2.01195 0.00000 0.00000 0.00002 0.00002 2.01197 A26 2.09440 0.00000 0.00000 0.00014 0.00014 2.09454 A27 2.09398 0.00000 0.00000 0.00025 0.00025 2.09422 A28 1.91851 0.00001 0.00000 0.00032 0.00032 1.91884 A29 1.58509 0.00000 0.00000 0.00078 0.00078 1.58587 A30 1.72166 0.00001 0.00000 -0.00004 -0.00004 1.72162 A31 2.05626 0.00000 0.00000 0.00092 0.00092 2.05719 A32 2.09481 0.00000 0.00000 -0.00027 -0.00027 2.09454 A33 2.09415 0.00000 0.00000 0.00007 0.00007 2.09422 A34 2.01223 0.00000 0.00000 -0.00025 -0.00025 2.01197 D1 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D2 -2.96529 0.00000 0.00000 0.00074 0.00074 -2.96455 D3 2.96461 -0.00001 0.00000 -0.00006 -0.00006 2.96455 D4 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D5 0.01154 -0.00001 0.00000 -0.00033 -0.00033 0.01121 D6 -2.71484 -0.00002 0.00000 -0.00156 -0.00156 -2.71639 D7 1.91961 0.00000 0.00000 -0.00023 -0.00023 1.91937 D8 1.97909 -0.00001 0.00000 -0.00012 -0.00012 1.97897 D9 -2.95105 0.00000 0.00000 -0.00011 -0.00011 -2.95116 D10 0.60576 -0.00001 0.00000 -0.00133 -0.00133 0.60442 D11 -1.04298 0.00000 0.00000 -0.00001 -0.00001 -1.04299 D12 -0.98350 0.00000 0.00000 0.00010 0.00010 -0.98340 D13 2.95076 0.00000 0.00000 0.00040 0.00040 2.95116 D14 -0.60405 -0.00001 0.00000 -0.00037 -0.00037 -0.60442 D15 1.04239 0.00001 0.00000 0.00060 0.00060 1.04300 D16 0.98224 0.00001 0.00000 0.00116 0.00116 0.98340 D17 -0.01221 0.00001 0.00000 0.00100 0.00100 -0.01121 D18 2.71616 -0.00001 0.00000 0.00023 0.00023 2.71639 D19 -1.92058 0.00001 0.00000 0.00121 0.00121 -1.91937 D20 -1.98073 0.00002 0.00000 0.00177 0.00177 -1.97897 D21 -1.23336 0.00000 0.00000 -0.00029 -0.00029 -1.23365 D22 0.90507 0.00001 0.00000 -0.00039 -0.00039 0.90468 D23 0.92106 0.00001 0.00000 -0.00009 -0.00009 0.92097 D24 3.05949 0.00001 0.00000 -0.00019 -0.00019 3.05930 D25 -0.90374 -0.00001 0.00000 -0.00095 -0.00095 -0.90469 D26 1.23447 -0.00001 0.00000 -0.00082 -0.00082 1.23364 D27 -3.05850 0.00000 0.00000 -0.00082 -0.00082 -3.05931 D28 -0.92029 0.00000 0.00000 -0.00069 -0.00069 -0.92098 D29 -0.00076 0.00000 0.00000 0.00077 0.00077 0.00001 D30 0.45562 0.00000 0.00000 0.00072 0.00072 0.45634 D31 -1.80058 -0.00001 0.00000 -0.00030 -0.00030 -1.80087 D32 1.78471 0.00001 0.00000 0.00093 0.00093 1.78564 D33 -0.45719 0.00000 0.00000 0.00086 0.00086 -0.45633 D34 -0.00080 0.00001 0.00000 0.00081 0.00081 0.00000 D35 -2.25700 0.00000 0.00000 -0.00021 -0.00021 -2.25721 D36 1.32829 0.00002 0.00000 0.00102 0.00102 1.32931 D37 1.80076 0.00000 0.00000 0.00012 0.00012 1.80088 D38 2.25714 0.00000 0.00000 0.00007 0.00007 2.25721 D39 0.00094 0.00000 0.00000 -0.00094 -0.00094 0.00000 D40 -2.69695 0.00001 0.00000 0.00028 0.00028 -2.69667 D41 -1.78681 0.00000 0.00000 0.00118 0.00118 -1.78563 D42 -1.33042 0.00000 0.00000 0.00112 0.00112 -1.32930 D43 2.69657 -0.00001 0.00000 0.00011 0.00011 2.69668 D44 -0.00133 0.00001 0.00000 0.00133 0.00133 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 10:33:16 2011.