Entering Link 1 = C:\G03W\l1.exe PID= 2680. 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 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Transition State\Berny_TS_opt.chk ----------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 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=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39563 -0.26851 0.24211 H -2.45972 -0.26861 0.12983 C -0.65001 1.5071 -0.82149 H -1.03896 1.49985 -1.87093 H -1.03827 2.42984 -0.3217 C 0.87549 1.5072 -0.82119 H 1.26494 1.49991 -1.87045 H 1.26339 2.43006 -0.32136 C 1.17021 -0.2682 0.24285 H 2.23438 -0.26803 0.13126 C 0.55892 -0.26831 1.61498 H 1.20157 -0.26836 2.49844 C -0.78524 -0.26859 1.61457 H -1.42839 -0.26888 2.49767 H -0.76635 -0.26836 -0.62328 H 0.54148 -0.26828 -0.62294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5021 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1192 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1189 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5255 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.7903 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1473 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1192 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1189 calculate D2E/DX2 analytically ! ! R12 R(6,9) 2.0907 calculate D2E/DX2 analytically ! ! R13 R(6,16) 1.8175 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5021 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0925 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.3442 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6421 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 120.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 107.7011 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 109.2867 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 109.3924 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 109.8087 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 58.4031 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 107.6725 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 110.347 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 94.2895 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 105.9123 calculate D2E/DX2 analytically ! ! A14 A(5,3,6) 110.2954 calculate D2E/DX2 analytically ! ! A15 A(5,3,15) 138.2314 calculate D2E/DX2 analytically ! ! A16 A(5,3,16) 146.4145 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 93.7286 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 37.4277 calculate D2E/DX2 analytically ! ! A19 A(3,6,7) 110.3515 calculate D2E/DX2 analytically ! ! A20 A(3,6,8) 110.2928 calculate D2E/DX2 analytically ! ! A21 A(3,6,9) 98.1061 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 107.6699 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 114.9951 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 99.1978 calculate D2E/DX2 analytically ! ! A25 A(8,6,9) 115.0981 calculate D2E/DX2 analytically ! ! A26 A(8,6,16) 145.1557 calculate D2E/DX2 analytically ! ! A27 A(6,9,10) 94.9902 calculate D2E/DX2 analytically ! ! A28 A(6,9,11) 114.0535 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A30 A(10,9,16) 120.0 calculate D2E/DX2 analytically ! ! A31 A(11,9,16) 120.0 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 119.9536 calculate D2E/DX2 analytically ! ! A33 A(9,11,13) 113.9962 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 126.0503 calculate D2E/DX2 analytically ! ! A35 A(1,13,11) 113.994 calculate D2E/DX2 analytically ! ! A36 A(1,13,14) 119.9578 calculate D2E/DX2 analytically ! ! A37 A(11,13,14) 126.0483 calculate D2E/DX2 analytically ! ! A38 A(3,16,9) 113.6275 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -53.4475 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 64.2077 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -174.6183 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) -150.6726 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,4) 176.5219 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,5) -65.8229 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,6) 55.3512 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,16) 79.2968 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,11) -179.9936 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,14) 0.0083 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -57.8935 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,14) 122.1084 calculate D2E/DX2 analytically ! ! D13 D(15,1,13,11) 0.0064 calculate D2E/DX2 analytically ! ! D14 D(15,1,13,14) -179.9917 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,7) 120.5263 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,8) -120.6364 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,9) -0.008 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,7) -0.0048 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,8) 118.8325 calculate D2E/DX2 analytically ! ! D20 D(4,3,6,9) -120.5391 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,7) -118.8441 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,8) -0.0068 calculate D2E/DX2 analytically ! ! D23 D(5,3,6,9) 120.6216 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,7) 95.971 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,8) -145.1917 calculate D2E/DX2 analytically ! ! D26 D(15,3,6,9) -24.5632 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,9) -91.3226 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,9) 165.506 calculate D2E/DX2 analytically ! ! D29 D(5,3,16,9) -14.1289 calculate D2E/DX2 analytically ! ! D30 D(15,3,16,9) -118.6486 calculate D2E/DX2 analytically ! ! D31 D(3,6,9,10) 174.841 calculate D2E/DX2 analytically ! ! D32 D(3,6,9,11) -59.1011 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 57.8411 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -176.1011 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -68.1869 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 57.871 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) -111.5813 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 68.4297 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) -0.0079 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,13) -179.997 calculate D2E/DX2 analytically ! ! D41 D(16,9,11,12) 179.9921 calculate D2E/DX2 analytically ! ! D42 D(16,9,11,13) 0.0031 calculate D2E/DX2 analytically ! ! D43 D(10,9,16,3) -115.5078 calculate D2E/DX2 analytically ! ! D44 D(11,9,16,3) 64.4922 calculate D2E/DX2 analytically ! ! D45 D(9,11,13,1) -0.0087 calculate D2E/DX2 analytically ! ! D46 D(9,11,13,14) 179.9893 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,1) -179.9969 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,14) 0.0011 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 -1.395630 -0.268510 0.242109 2 1 0 -2.459723 -0.268607 0.129832 3 6 0 -0.650005 1.507103 -0.821489 4 1 0 -1.038960 1.499847 -1.870925 5 1 0 -1.038271 2.429837 -0.321702 6 6 0 0.875492 1.507205 -0.821195 7 1 0 1.264937 1.499913 -1.870451 8 1 0 1.263394 2.430064 -0.321361 9 6 0 1.170212 -0.268197 0.242854 10 1 0 2.234377 -0.268030 0.131258 11 6 0 0.558918 -0.268311 1.614976 12 1 0 1.201572 -0.268356 2.498441 13 6 0 -0.785239 -0.268585 1.614571 14 1 0 -1.428394 -0.268875 2.497673 15 1 0 -0.766348 -0.268360 -0.623283 16 1 0 0.541485 -0.268281 -0.622942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 2.200000 2.707995 0.000000 4 H 2.778348 3.024735 1.119221 0.000000 5 H 2.779688 3.083181 1.118917 1.806924 0.000000 6 C 3.072747 3.896360 1.525498 2.183373 2.182484 7 H 3.829993 4.582781 2.183432 2.303897 2.927140 8 H 3.830171 4.620390 2.182449 2.926993 2.301665 9 C 2.565842 3.631694 2.756394 3.531923 3.532069 10 H 3.631699 4.694100 3.518307 4.224791 4.265429 11 C 2.388519 3.364201 3.248069 4.222690 3.685342 12 H 3.440420 4.360664 4.195537 5.218993 4.500039 13 C 1.502075 2.237934 3.017573 3.916684 3.330865 14 H 2.255802 2.582695 3.844064 4.729132 3.922260 15 H 1.070000 1.853294 1.790277 2.181166 2.728583 16 H 2.121492 3.094175 2.147338 2.679841 3.141054 6 7 8 9 10 6 C 0.000000 7 H 1.119222 0.000000 8 H 1.118915 1.806893 0.000000 9 C 2.090720 2.757034 2.758193 0.000000 10 H 2.430060 2.841174 2.902995 1.070000 0.000000 11 C 3.031106 3.971558 3.395131 1.502131 2.237986 12 H 3.778747 4.713598 3.903405 2.255805 2.582681 13 C 3.441571 4.413182 3.902234 2.388597 3.364267 14 H 4.413302 5.427996 4.740986 3.440489 4.360712 15 H 2.426405 2.967884 3.390060 2.121429 3.094137 16 H 1.817475 2.281703 2.809479 1.070000 1.853294 11 12 13 14 15 11 C 0.000000 12 H 1.092481 0.000000 13 C 1.344157 2.174544 0.000000 14 H 2.174527 2.629966 1.092483 0.000000 15 H 2.601180 3.690240 2.237934 3.190403 0.000000 16 H 2.237986 3.190415 2.601280 3.690347 1.307833 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 -0.635872 1.276929 -0.500707 2 1 0 -0.750924 2.339961 -0.541023 3 6 0 1.394812 0.891086 0.252585 4 1 0 2.134464 1.447458 -0.376717 5 1 0 1.482063 1.276018 1.299576 6 6 0 1.684967 -0.606049 0.213350 7 1 0 2.572597 -0.813618 -0.436023 8 1 0 1.919971 -0.982830 1.240375 9 6 0 -0.147950 -1.241237 -0.566435 10 1 0 0.141661 -2.266927 -0.661227 11 6 0 -1.333887 -0.870597 0.277709 12 1 0 -1.900244 -1.648903 0.794421 13 6 0 -1.589546 0.448577 0.312045 14 1 0 -2.400474 0.932177 0.861631 15 1 0 0.158528 0.803972 -1.039354 16 1 0 0.407208 -0.479561 -1.072943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9407549 3.1651756 2.2406120 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 122.8942276084 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= 0.744D+00 DiagD=T ESCF= 13.718246 Diff= 0.938D+01 RMSDP= 0.243D+00. It= 2 PL= 0.571D-01 DiagD=T ESCF= 7.469766 Diff=-0.625D+01 RMSDP= 0.690D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= 7.018688 Diff=-0.451D+00 RMSDP= 0.334D-02. It= 4 PL= 0.359D-02 DiagD=F ESCF= 6.948883 Diff=-0.698D-01 RMSDP= 0.564D-03. It= 5 PL= 0.204D-02 DiagD=F ESCF= 6.966226 Diff= 0.173D-01 RMSDP= 0.315D-03. It= 6 PL= 0.114D-02 DiagD=F ESCF= 6.965693 Diff=-0.533D-03 RMSDP= 0.395D-03. It= 7 PL= 0.191D-03 DiagD=F ESCF= 6.965150 Diff=-0.543D-03 RMSDP= 0.503D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= 6.965409 Diff= 0.259D-03 RMSDP= 0.373D-04. 3-point extrapolation. It= 9 PL= 0.851D-04 DiagD=F ESCF= 6.965403 Diff=-0.647D-05 RMSDP= 0.842D-04. It= 10 PL= 0.319D-03 DiagD=F ESCF= 6.965399 Diff=-0.387D-05 RMSDP= 0.449D-04. It= 11 PL= 0.104D-03 DiagD=F ESCF= 6.965406 Diff= 0.741D-05 RMSDP= 0.332D-04. It= 12 PL= 0.709D-04 DiagD=F ESCF= 6.965401 Diff=-0.511D-05 RMSDP= 0.805D-04. It= 13 PL= 0.867D-05 DiagD=F ESCF= 6.965383 Diff=-0.181D-04 RMSDP= 0.477D-05. It= 14 PL= 0.711D-05 DiagD=F ESCF= 6.965395 Diff= 0.118D-04 RMSDP= 0.363D-05. 3-point extrapolation. It= 15 PL= 0.430D-05 DiagD=F ESCF= 6.965395 Diff=-0.615D-07 RMSDP= 0.676D-05. It= 16 PL= 0.154D-04 DiagD=F ESCF= 6.965395 Diff=-0.646D-07 RMSDP= 0.465D-05. It= 17 PL= 0.546D-05 DiagD=F ESCF= 6.965395 Diff= 0.116D-06 RMSDP= 0.349D-05. It= 18 PL= 0.410D-05 DiagD=F ESCF= 6.965395 Diff=-0.568D-07 RMSDP= 0.918D-05. It= 19 PL= 0.109D-05 DiagD=F ESCF= 6.965394 Diff=-0.232D-06 RMSDP= 0.394D-06. It= 20 PL= 0.477D-06 DiagD=F ESCF= 6.965395 Diff= 0.159D-06 RMSDP= 0.298D-06. It= 21 PL= 0.293D-06 DiagD=F ESCF= 6.965395 Diff=-0.407D-09 RMSDP= 0.504D-06. It= 22 PL= 0.153D-06 DiagD=F ESCF= 6.965395 Diff=-0.796D-09 RMSDP= 0.969D-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= 18 J= 16 Difference= 8.0833500177D-05 Max difference between analytic and numerical forces: I= 38 Difference= 9.5686244761D-05 Energy= 0.255978548969 NIter= 23. Dipole moment= 0.250205 0.054292 0.085459 ********************************************************************** 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 -- -1.35506 -1.15722 -1.03543 -0.92067 -0.80598 Alpha occ. eigenvalues -- -0.68997 -0.62557 -0.57727 -0.53031 -0.49487 Alpha occ. eigenvalues -- -0.47142 -0.46000 -0.44523 -0.43852 -0.41982 Alpha occ. eigenvalues -- -0.32489 -0.31100 Alpha virt. eigenvalues -- 0.00312 0.01957 0.09079 0.14389 0.15229 Alpha virt. eigenvalues -- 0.15304 0.15999 0.17227 0.17677 0.17721 Alpha virt. eigenvalues -- 0.17936 0.18365 0.18774 0.19501 0.19577 Alpha virt. eigenvalues -- 0.20351 0.22248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.199681 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887261 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.269221 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.914549 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254692 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905091 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905315 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.181640 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888441 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149927 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862396 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.137292 0.000000 0.000000 0.000000 14 H 0.000000 0.862682 0.000000 0.000000 15 H 0.000000 0.000000 0.833527 0.000000 16 H 0.000000 0.000000 0.000000 0.839122 Mulliken atomic charges: 1 1 C -0.199681 2 H 0.112739 3 C -0.269221 4 H 0.085451 5 H 0.090837 6 C -0.254692 7 H 0.094909 8 H 0.094685 9 C -0.181640 10 H 0.111559 11 C -0.149927 12 H 0.137604 13 C -0.137292 14 H 0.137318 15 H 0.166473 16 H 0.160878 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079531 2 H 0.000000 3 C -0.092933 4 H 0.000000 5 H 0.000000 6 C -0.065098 7 H 0.000000 8 H 0.000000 9 C 0.090796 10 H 0.000000 11 C -0.012323 12 H 0.000000 13 C 0.000026 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.192029 2 H 0.080904 3 C -0.016654 4 H -0.000315 5 H -0.015237 6 C -0.071681 7 H 0.026418 8 H 0.003818 9 C -0.182404 10 H 0.082912 11 C -0.121794 12 H 0.133172 13 C -0.082306 14 H 0.130857 15 H 0.120481 16 H 0.103907 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009356 2 H 0.000000 3 C -0.032205 4 H 0.000000 5 H 0.000000 6 C -0.041445 7 H 0.000000 8 H 0.000000 9 C 0.004415 10 H 0.000000 11 C 0.011378 12 H 0.000000 13 C 0.048551 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012670731 0.048331348 0.073341238 2 1 -0.013893348 0.001393048 -0.000271064 3 6 0.051925219 0.040287696 -0.003139685 4 1 -0.005075097 -0.016288062 0.013039269 5 1 -0.004012167 -0.019929939 0.007811551 6 6 -0.073128977 0.022759347 0.010378760 7 1 0.005176764 -0.019313076 0.014653397 8 1 0.003750053 -0.020714430 0.008624756 9 6 0.007401087 0.057300737 0.063279939 10 1 0.016316315 -0.008528865 0.001757188 11 6 0.050220542 0.001278075 -0.069781557 12 1 0.000656427 -0.000050431 -0.001107586 13 6 -0.051319506 -0.000513855 -0.074229579 14 1 -0.000678667 -0.000345070 -0.000990916 15 1 -0.016306490 -0.037320494 -0.022650851 16 1 0.016297114 -0.048346031 -0.020714860 ------------------------------------------------------------------- Cartesian Forces: Max 0.074229579 RMS 0.031907881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070263101 RMS 0.016378219 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 --- -0.08724 -0.01667 0.00142 0.00728 0.01068 Eigenvalues --- 0.01117 0.01329 0.01538 0.01752 0.01886 Eigenvalues --- 0.02008 0.02171 0.02527 0.02595 0.03197 Eigenvalues --- 0.03438 0.03848 0.04157 0.04989 0.05109 Eigenvalues --- 0.05711 0.06479 0.07149 0.08117 0.09907 Eigenvalues --- 0.10397 0.13698 0.15807 0.24778 0.27473 Eigenvalues --- 0.29709 0.31092 0.31194 0.32918 0.34029 Eigenvalues --- 0.34438 0.36323 0.37562 0.38029 0.41120 Eigenvalues --- 0.41359 0.741691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00567 0.55424 -0.15364 0.02730 0.00222 R6 R7 R8 R9 R10 1 -0.00326 -0.17989 -0.09068 -0.01319 -0.00103 R11 R12 R13 R14 R15 1 -0.00061 0.49656 0.06146 0.00028 -0.15099 R16 R17 R18 R19 A1 1 0.00946 0.00139 0.09098 0.00190 0.00600 A2 A3 A4 A5 A6 1 -0.00024 -0.04085 0.07250 0.04109 -0.04443 A7 A8 A9 A10 A11 1 -0.01233 -0.00463 -0.07242 0.01960 0.00876 A12 A13 A14 A15 A16 1 -0.00375 0.02824 0.03256 -0.10542 -0.04720 A17 A18 A19 A20 A21 1 0.05651 0.01982 0.05635 0.02979 -0.02334 A22 A23 A24 A25 A26 1 0.01286 -0.03715 0.02409 -0.03253 -0.09813 A27 A28 A29 A30 A31 1 -0.04277 0.10503 0.01873 -0.04236 0.02362 A32 A33 A34 A35 A36 1 0.02772 -0.00218 -0.02555 0.00273 0.02586 A37 A38 D1 D2 D3 1 -0.02859 0.17446 0.01371 0.00444 0.03392 D4 D5 D6 D7 D8 1 -0.02603 -0.03774 -0.04701 -0.01753 -0.07748 D9 D10 D11 D12 D13 1 -0.00716 0.02250 0.06482 0.09448 -0.22946 D14 D15 D16 D17 D18 1 -0.19980 -0.06938 0.00051 -0.03690 -0.01678 D19 D20 D21 D22 D23 1 0.05311 0.01570 -0.06692 0.00297 -0.03444 D24 D25 D26 D27 D28 1 0.00157 0.07146 0.03405 0.06028 0.13960 D29 D30 D31 D32 D33 1 -0.04107 0.10527 0.01672 0.05792 -0.02069 D34 D35 D36 D37 D38 1 0.02051 0.02479 0.06599 -0.05696 -0.02128 D39 D40 D41 D42 D43 1 -0.01789 0.01779 0.10400 0.13968 0.14421 D44 D45 D46 D47 D48 1 0.02232 -0.01925 -0.05104 0.01897 -0.01282 RFO step: Lambda0=3.696649869D-03 Lambda=-1.08828341D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03410053 RMS(Int)= 0.00093405 Iteration 2 RMS(Cart)= 0.00075169 RMS(Int)= 0.00052315 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00052315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01384 0.00000 0.01432 0.01432 2.03632 R2 4.15740 -0.02502 0.00000 0.02475 0.02366 4.18106 R3 2.83851 -0.07026 0.00000 -0.10285 -0.10278 2.73573 R4 2.02201 0.00798 0.00000 0.01554 0.01625 2.03826 R5 2.11502 -0.01036 0.00000 -0.00909 -0.00909 2.10593 R6 2.11445 -0.01155 0.00000 -0.00857 -0.00857 2.10587 R7 2.88277 -0.04165 0.00000 -0.09117 -0.09151 2.79126 R8 3.38313 0.02188 0.00000 0.06358 0.06414 3.44727 R9 4.05788 0.02832 0.00000 0.07699 0.07630 4.13418 R10 2.11502 -0.01181 0.00000 -0.00928 -0.00928 2.10574 R11 2.11444 -0.01193 0.00000 -0.00900 -0.00900 2.10544 R12 3.95089 -0.03186 0.00000 0.01392 0.01343 3.96431 R13 3.43453 0.00297 0.00000 0.03290 0.03398 3.46851 R14 2.02201 0.01604 0.00000 0.01429 0.01429 2.03630 R15 2.83862 -0.06917 0.00000 -0.09879 -0.09847 2.74014 R16 2.02201 0.01526 0.00000 0.01649 0.01695 2.03895 R17 2.06449 -0.00051 0.00000 0.00255 0.00255 2.06704 R18 2.54009 0.04412 0.00000 0.04130 0.04175 2.58184 R19 2.06449 -0.00040 0.00000 0.00320 0.00320 2.06769 A1 1.86126 0.01249 0.00000 0.01308 0.01304 1.87430 A2 2.09440 0.00853 0.00000 0.01351 0.01362 2.10802 A3 2.09440 -0.01042 0.00000 -0.03018 -0.03060 2.06379 A4 1.87974 -0.02784 0.00000 -0.03350 -0.03322 1.84652 A5 2.09440 0.00189 0.00000 0.01667 0.01696 2.11135 A6 1.90741 -0.00613 0.00000 -0.02620 -0.02645 1.88096 A7 1.90926 -0.01490 0.00000 -0.03913 -0.03889 1.87037 A8 1.91652 0.00957 0.00000 0.01083 0.01024 1.92676 A9 1.01933 0.01881 0.00000 0.01990 0.01981 1.03914 A10 1.87924 0.00302 0.00000 0.01326 0.01206 1.89130 A11 1.92592 0.01187 0.00000 0.03097 0.03105 1.95697 A12 1.64566 -0.01706 0.00000 -0.04120 -0.04144 1.60422 A13 1.84852 -0.00306 0.00000 -0.00599 -0.00568 1.84284 A14 1.92502 -0.00389 0.00000 0.00926 0.00947 1.93449 A15 2.41259 -0.00743 0.00000 -0.03677 -0.03753 2.37507 A16 2.55542 0.00005 0.00000 -0.00704 -0.00731 2.54811 A17 1.63587 0.01791 0.00000 0.03494 0.03448 1.67036 A18 0.65324 0.02132 0.00000 0.03686 0.03693 0.69017 A19 1.92600 0.00555 0.00000 0.02928 0.02978 1.95578 A20 1.92497 -0.00326 0.00000 0.01643 0.01645 1.94142 A21 1.71228 0.02077 0.00000 0.03124 0.03144 1.74371 A22 1.87919 0.00557 0.00000 0.01448 0.01221 1.89141 A23 2.00704 -0.01236 0.00000 -0.04047 -0.04135 1.96569 A24 1.73133 -0.01734 0.00000 -0.03865 -0.03966 1.69167 A25 2.00884 -0.01460 0.00000 -0.04445 -0.04466 1.96418 A26 2.53345 -0.00294 0.00000 -0.03286 -0.03476 2.49868 A27 1.65789 0.01832 0.00000 0.02365 0.02354 1.68143 A28 1.99061 -0.03386 0.00000 -0.04223 -0.04191 1.94870 A29 2.09440 0.00590 0.00000 0.01221 0.01249 2.10689 A30 2.09440 0.00188 0.00000 -0.01259 -0.01267 2.08172 A31 2.09440 -0.00778 0.00000 0.00039 0.00018 2.09458 A32 2.09358 -0.00785 0.00000 0.00358 0.00322 2.09680 A33 1.98961 0.01326 0.00000 0.02125 0.02189 2.01150 A34 2.19999 -0.00541 0.00000 -0.02483 -0.02519 2.17480 A35 1.98957 0.01629 0.00000 0.02673 0.02714 2.01671 A36 2.09366 -0.00931 0.00000 0.00051 0.00028 2.09394 A37 2.19996 -0.00698 0.00000 -0.02724 -0.02746 2.17249 A38 1.98317 -0.03212 0.00000 -0.04464 -0.04432 1.93886 D1 -0.93283 0.00342 0.00000 0.00669 0.00617 -0.92666 D2 1.12064 -0.00513 0.00000 -0.01519 -0.01506 1.10558 D3 -3.04766 -0.01335 0.00000 -0.02174 -0.02158 -3.06924 D4 -2.62973 -0.00158 0.00000 -0.00664 -0.00702 -2.63676 D5 3.08089 0.00284 0.00000 0.00326 0.00261 3.08350 D6 -1.14883 -0.00571 0.00000 -0.01861 -0.01862 -1.16744 D7 0.96606 -0.01393 0.00000 -0.02516 -0.02514 0.94092 D8 1.38399 -0.00217 0.00000 -0.01006 -0.01058 1.37341 D9 -3.14148 0.00488 0.00000 0.01020 0.00995 -3.13153 D10 0.00014 -0.00143 0.00000 0.00043 0.00037 0.00051 D11 -1.01043 0.00377 0.00000 0.00858 0.00836 -1.00207 D12 2.13119 -0.00255 0.00000 -0.00120 -0.00122 2.12997 D13 0.00011 0.01620 0.00000 0.01797 0.01743 0.01755 D14 -3.14145 0.00989 0.00000 0.00820 0.00785 -3.13360 D15 2.10358 0.00618 0.00000 -0.00895 -0.00902 2.09456 D16 -2.10550 0.01450 0.00000 0.03760 0.03717 -2.06833 D17 -0.00014 0.00738 0.00000 0.00960 0.00934 0.00921 D18 -0.00008 0.00008 0.00000 -0.00309 -0.00285 -0.00293 D19 2.07402 0.00840 0.00000 0.04346 0.04334 2.11736 D20 -2.10380 0.00128 0.00000 0.01546 0.01551 -2.08829 D21 -2.07422 -0.00865 0.00000 -0.04470 -0.04477 -2.11899 D22 -0.00012 -0.00033 0.00000 0.00186 0.00142 0.00130 D23 2.10524 -0.00745 0.00000 -0.02615 -0.02640 2.07884 D24 1.67501 -0.01016 0.00000 -0.03075 -0.03020 1.64481 D25 -2.53407 -0.00184 0.00000 0.01580 0.01599 -2.51809 D26 -0.42871 -0.00896 0.00000 -0.01220 -0.01184 -0.44055 D27 -1.59388 -0.00240 0.00000 0.01236 0.01210 -1.58179 D28 2.88862 0.00032 0.00000 0.03702 0.03701 2.92563 D29 -0.24660 -0.00136 0.00000 -0.02762 -0.02702 -0.27362 D30 -2.07081 -0.01206 0.00000 -0.00399 -0.00327 -2.07407 D31 3.05155 0.00428 0.00000 0.00816 0.00841 3.05996 D32 -1.03151 0.00784 0.00000 0.01881 0.01888 -1.01263 D33 1.00952 -0.00969 0.00000 -0.02871 -0.02765 0.98187 D34 -3.07354 -0.00613 0.00000 -0.01806 -0.01717 -3.09072 D35 -1.19009 0.00706 0.00000 0.02843 0.02759 -1.16249 D36 1.01004 0.01062 0.00000 0.03908 0.03806 1.04810 D37 -1.94746 -0.00415 0.00000 -0.01105 -0.01069 -1.95815 D38 1.19432 -0.01195 0.00000 -0.02461 -0.02406 1.17027 D39 -0.00014 -0.00216 0.00000 -0.00404 -0.00386 -0.00400 D40 -3.14154 -0.00996 0.00000 -0.01760 -0.01723 3.12441 D41 3.14145 -0.00471 0.00000 -0.00443 -0.00447 3.13698 D42 0.00005 -0.01251 0.00000 -0.01799 -0.01784 -0.01779 D43 -2.01599 -0.01428 0.00000 -0.01385 -0.01358 -2.02957 D44 1.12560 -0.01173 0.00000 -0.01345 -0.01298 1.11262 D45 -0.00015 -0.00013 0.00000 0.00029 0.00025 0.00009 D46 3.14141 0.00664 0.00000 0.01077 0.01032 -3.13146 D47 -3.14154 -0.00849 0.00000 -0.01424 -0.01380 3.12784 D48 0.00002 -0.00171 0.00000 -0.00377 -0.00373 -0.00371 Item Value Threshold Converged? Maximum Force 0.070263 0.000450 NO RMS Force 0.016378 0.000300 NO Maximum Displacement 0.105821 0.001800 NO RMS Displacement 0.034028 0.001200 NO Predicted change in Energy=-3.812340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413301 -0.267441 0.251759 2 1 0 -2.486190 -0.257070 0.151895 3 6 0 -0.632897 1.508089 -0.813002 4 1 0 -1.045410 1.492491 -1.848136 5 1 0 -1.032039 2.407258 -0.289528 6 6 0 0.844136 1.506535 -0.802658 7 1 0 1.269804 1.487020 -1.832276 8 1 0 1.244928 2.401601 -0.273925 9 6 0 1.195844 -0.273695 0.249936 10 1 0 2.268553 -0.261965 0.148460 11 6 0 0.575584 -0.251848 1.560419 12 1 0 1.195664 -0.226913 2.461164 13 6 0 -0.790662 -0.248552 1.558573 14 1 0 -1.411172 -0.223922 2.459449 15 1 0 -0.817288 -0.299147 -0.646652 16 1 0 0.582261 -0.302586 -0.637110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077576 0.000000 3 C 2.212522 2.735234 0.000000 4 H 2.764465 3.022736 1.114411 0.000000 5 H 2.755425 3.067254 1.114380 1.807274 0.000000 6 C 3.058563 3.887485 1.477070 2.159538 2.143511 7 H 3.823662 4.591979 2.158619 2.315275 2.919827 8 H 3.803460 4.601205 2.148300 2.924084 2.277027 9 C 2.609154 3.683377 2.765662 3.541827 3.527320 10 H 3.683307 4.754746 3.532126 4.248159 4.267375 11 C 2.380861 3.370226 3.192324 4.157954 3.616296 12 H 3.419037 4.346226 4.132074 5.152556 4.412236 13 C 1.447687 2.203095 2.955512 3.834292 3.244544 14 H 2.208119 2.545892 3.783452 4.651359 3.824097 15 H 1.078601 1.850589 1.824219 2.169233 2.738299 16 H 2.184856 3.168595 2.187714 2.708911 3.173331 6 7 8 9 10 6 C 0.000000 7 H 1.114310 0.000000 8 H 1.114153 1.807079 0.000000 9 C 2.097825 2.727855 2.726545 0.000000 10 H 2.461946 2.824847 2.884580 1.077561 0.000000 11 C 2.957729 3.875046 3.294484 1.450022 2.204512 12 H 3.712270 4.623494 3.793709 2.211723 2.549690 13 C 3.365755 4.330773 3.811166 2.378943 3.368590 14 H 4.326920 5.341709 4.628128 3.417742 4.345399 15 H 2.458689 2.991998 3.418435 2.203910 3.186848 16 H 1.835457 2.259165 2.807785 1.078967 1.860739 11 12 13 14 15 11 C 0.000000 12 H 1.093830 0.000000 13 C 1.366252 2.181887 0.000000 14 H 2.180879 2.606839 1.094174 0.000000 15 H 2.610266 3.703473 2.205966 3.163261 0.000000 16 H 2.198125 3.159319 2.590148 3.683564 1.399586 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 -0.672190 1.282469 -0.491696 2 1 0 -0.803767 2.351612 -0.519841 3 6 0 1.377429 0.887567 0.242042 4 1 0 2.084303 1.468301 -0.394345 5 1 0 1.436094 1.282541 1.282425 6 6 0 1.664373 -0.561073 0.213027 7 1 0 2.532523 -0.802664 -0.442439 8 1 0 1.876739 -0.950937 1.234909 9 6 0 -0.151917 -1.273426 -0.558022 10 1 0 0.148356 -2.305390 -0.635640 11 6 0 -1.274411 -0.889382 0.275694 12 1 0 -1.830352 -1.649291 0.832410 13 6 0 -1.544671 0.449465 0.308728 14 1 0 -2.349400 0.904610 0.893938 15 1 0 0.121459 0.850152 -1.080424 16 1 0 0.392365 -0.522655 -1.109630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8925860 3.2813252 2.2849083 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 123.6748024556 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= 0.717D+00 DiagD=T ESCF= 11.601987 Diff= 0.727D+01 RMSDP= 0.243D+00. It= 2 PL= 0.493D-01 DiagD=T ESCF= 6.357423 Diff=-0.524D+01 RMSDP= 0.613D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 5.989786 Diff=-0.368D+00 RMSDP= 0.321D-02. It= 4 PL= 0.277D-02 DiagD=F ESCF= 5.927383 Diff=-0.624D-01 RMSDP= 0.975D-03. It= 5 PL= 0.187D-02 DiagD=F ESCF= 5.938911 Diff= 0.115D-01 RMSDP= 0.735D-03. 3-point extrapolation. It= 6 PL= 0.128D-02 DiagD=F ESCF= 5.936328 Diff=-0.258D-02 RMSDP= 0.139D-02. It= 7 PL= 0.440D-02 DiagD=F ESCF= 5.933710 Diff=-0.262D-02 RMSDP= 0.928D-03. It= 8 PL= 0.163D-02 DiagD=F ESCF= 5.938466 Diff= 0.476D-02 RMSDP= 0.707D-03. It= 9 PL= 0.113D-02 DiagD=F ESCF= 5.936100 Diff=-0.237D-02 RMSDP= 0.164D-02. It= 10 PL= 0.281D-03 DiagD=F ESCF= 5.928181 Diff=-0.792D-02 RMSDP= 0.175D-03. 4-point extrapolation. It= 11 PL= 0.230D-03 DiagD=F ESCF= 5.932808 Diff= 0.463D-02 RMSDP= 0.139D-03. It= 12 PL= 0.286D-03 DiagD=F ESCF= 5.932992 Diff= 0.184D-03 RMSDP= 0.752D-03. It= 13 PL= 0.134D-03 DiagD=F ESCF= 5.931170 Diff=-0.182D-02 RMSDP= 0.846D-04. It= 14 PL= 0.898D-04 DiagD=F ESCF= 5.932624 Diff= 0.145D-02 RMSDP= 0.622D-04. 3-point extrapolation. It= 15 PL= 0.734D-04 DiagD=F ESCF= 5.932606 Diff=-0.183D-04 RMSDP= 0.138D-03. It= 16 PL= 0.271D-03 DiagD=F ESCF= 5.932594 Diff=-0.116D-04 RMSDP= 0.741D-04. It= 17 PL= 0.854D-04 DiagD=F ESCF= 5.932617 Diff= 0.225D-04 RMSDP= 0.568D-04. It= 18 PL= 0.683D-04 DiagD=F ESCF= 5.932601 Diff=-0.153D-04 RMSDP= 0.166D-03. It= 19 PL= 0.229D-04 DiagD=F ESCF= 5.932525 Diff=-0.763D-04 RMSDP= 0.687D-05. It= 20 PL= 0.117D-04 DiagD=F ESCF= 5.932579 Diff= 0.535D-04 RMSDP= 0.570D-05. It= 21 PL= 0.875D-05 DiagD=F ESCF= 5.932579 Diff=-0.154D-06 RMSDP= 0.121D-04. It= 22 PL= 0.259D-05 DiagD=F ESCF= 5.932578 Diff=-0.443D-06 RMSDP= 0.166D-05. 4-point extrapolation. It= 23 PL= 0.215D-05 DiagD=F ESCF= 5.932578 Diff= 0.235D-06 RMSDP= 0.132D-05. It= 24 PL= 0.341D-05 DiagD=F ESCF= 5.932578 Diff=-0.279D-08 RMSDP= 0.617D-05. It= 25 PL= 0.108D-05 DiagD=F ESCF= 5.932578 Diff=-0.123D-06 RMSDP= 0.698D-06. It= 26 PL= 0.750D-06 DiagD=F ESCF= 5.932578 Diff= 0.108D-06 RMSDP= 0.519D-06. 3-point extrapolation. It= 27 PL= 0.616D-06 DiagD=F ESCF= 5.932578 Diff=-0.127D-08 RMSDP= 0.120D-05. It= 28 PL= 0.232D-05 DiagD=F ESCF= 5.932578 Diff=-0.726D-09 RMSDP= 0.610D-06. It= 29 PL= 0.710D-06 DiagD=F ESCF= 5.932578 Diff= 0.141D-08 RMSDP= 0.469D-06. It= 30 PL= 0.570D-06 DiagD=F ESCF= 5.932578 Diff=-0.103D-08 RMSDP= 0.149D-05. It= 31 PL= 0.115D-06 DiagD=F ESCF= 5.932578 Diff=-0.605D-08 RMSDP= 0.342D-07. Energy= 0.218022507176 NIter= 32. Dipole moment= 0.331032 0.063819 0.082179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008131149 0.036712399 0.053570531 2 1 -0.010047051 0.001753725 -0.000160495 3 6 0.046430618 0.047176345 -0.008847055 4 1 -0.006171661 -0.017193776 0.010414050 5 1 -0.007042062 -0.018285059 0.009537454 6 6 -0.061782780 0.031778172 0.000410461 7 1 0.006178689 -0.019350209 0.011552386 8 1 0.006049028 -0.018733589 0.010267015 9 6 0.006384207 0.043319851 0.047512116 10 1 0.011579040 -0.006277569 0.000941096 11 6 0.038115953 -0.001251442 -0.049947351 12 1 -0.000370215 -0.000191385 0.000385606 13 6 -0.039217531 -0.002434286 -0.053014488 14 1 0.000345059 -0.000247526 0.000536198 15 1 -0.015638081 -0.032822809 -0.017012373 16 1 0.017055636 -0.043952840 -0.016145152 ------------------------------------------------------------------- Cartesian Forces: Max 0.061782780 RMS 0.025972304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048414765 RMS 0.012365672 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 --- -0.09132 -0.01686 0.00139 0.00724 0.01048 Eigenvalues --- 0.01117 0.01312 0.01470 0.01752 0.01886 Eigenvalues --- 0.02002 0.02137 0.02523 0.02597 0.03182 Eigenvalues --- 0.03436 0.03840 0.04149 0.05002 0.05164 Eigenvalues --- 0.05697 0.06479 0.07162 0.08160 0.09984 Eigenvalues --- 0.10395 0.13649 0.15829 0.25463 0.27629 Eigenvalues --- 0.29738 0.31094 0.31194 0.33268 0.34031 Eigenvalues --- 0.34465 0.36358 0.37556 0.38028 0.41120 Eigenvalues --- 0.41365 0.742951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00685 0.55308 -0.15395 0.02442 0.00122 R6 R7 R8 R9 R10 1 -0.00381 -0.18690 -0.06793 0.00355 -0.00172 R11 R12 R13 R14 R15 1 -0.00125 0.50021 0.07220 0.00136 -0.15262 R16 R17 R18 R19 A1 1 0.00832 0.00181 0.09764 0.00235 0.00509 A2 A3 A4 A5 A6 1 0.00248 -0.04142 0.06809 0.04027 -0.04853 A7 A8 A9 A10 A11 1 -0.02216 -0.00547 -0.07000 0.01975 0.01564 A12 A13 A14 A15 A16 1 -0.01577 0.02427 0.03721 -0.11199 -0.05046 A17 A18 A19 A20 A21 1 0.05784 0.02312 0.06279 0.03521 -0.02149 A22 A23 A24 A25 A26 1 0.01058 -0.04467 0.01249 -0.04251 -0.10774 A27 A28 A29 A30 A31 1 -0.03931 0.09719 0.02032 -0.04110 0.02085 A32 A33 A34 A35 A36 1 0.02891 0.00119 -0.02969 0.00670 0.02651 A37 A38 D1 D2 D3 1 -0.03296 0.16442 0.01300 0.00019 0.02856 D4 D5 D6 D7 D8 1 -0.02552 -0.03751 -0.05032 -0.02195 -0.07603 D9 D10 D11 D12 D13 1 -0.00577 0.02122 0.06278 0.08977 -0.21861 D14 D15 D16 D17 D18 1 -0.19161 -0.07204 0.01090 -0.03501 -0.01713 D19 D20 D21 D22 D23 1 0.06580 0.01989 -0.07957 0.00337 -0.04254 D24 D25 D26 D27 D28 1 -0.00820 0.07473 0.02882 0.06645 0.14786 D29 D30 D31 D32 D33 1 -0.04672 0.10340 0.01682 0.05986 -0.02480 D34 D35 D36 D37 D38 1 0.01824 0.02777 0.07081 -0.05735 -0.02455 D39 D40 D41 D42 D43 1 -0.01868 0.01412 0.09886 0.13166 0.13741 D44 D45 D46 D47 D48 1 0.02154 -0.01977 -0.04851 0.01521 -0.01353 RFO step: Lambda0=2.161911916D-04 Lambda=-8.00321751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.03615274 RMS(Int)= 0.00101417 Iteration 2 RMS(Cart)= 0.00078565 RMS(Int)= 0.00057819 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00057819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03632 0.01004 0.00000 0.01108 0.01108 2.04740 R2 4.18106 -0.01614 0.00000 -0.01877 -0.01991 4.16115 R3 2.73573 -0.04841 0.00000 -0.06334 -0.06338 2.67235 R4 2.03826 0.00713 0.00000 0.01172 0.01289 2.05115 R5 2.10593 -0.00715 0.00000 -0.00788 -0.00788 2.09805 R6 2.10587 -0.00775 0.00000 -0.00631 -0.00631 2.09957 R7 2.79126 -0.03126 0.00000 -0.06612 -0.06638 2.72488 R8 3.44727 0.02135 0.00000 0.09722 0.09750 3.54477 R9 4.13418 0.02572 0.00000 0.09138 0.09097 4.22515 R10 2.10574 -0.00798 0.00000 -0.00717 -0.00717 2.09857 R11 2.10544 -0.00800 0.00000 -0.00693 -0.00693 2.09852 R12 3.96431 -0.02047 0.00000 -0.00709 -0.00767 3.95664 R13 3.46851 0.00591 0.00000 0.04444 0.04549 3.51400 R14 2.03630 0.01137 0.00000 0.01105 0.01105 2.04735 R15 2.74014 -0.04757 0.00000 -0.06244 -0.06226 2.67789 R16 2.03895 0.01206 0.00000 0.01370 0.01446 2.05341 R17 2.06704 0.00010 0.00000 0.00248 0.00248 2.06952 R18 2.58184 0.03393 0.00000 0.03034 0.03049 2.61233 R19 2.06769 0.00024 0.00000 0.00295 0.00295 2.07064 A1 1.87430 0.00906 0.00000 0.00698 0.00706 1.88136 A2 2.10802 0.00663 0.00000 0.01105 0.01090 2.11892 A3 2.06379 -0.00942 0.00000 -0.02346 -0.02418 2.03962 A4 1.84652 -0.02048 0.00000 -0.03254 -0.03236 1.81416 A5 2.11135 0.00273 0.00000 0.01218 0.01250 2.12385 A6 1.88096 -0.00686 0.00000 -0.03139 -0.03192 1.84904 A7 1.87037 -0.01310 0.00000 -0.04324 -0.04285 1.82753 A8 1.92676 0.00702 0.00000 0.01031 0.01003 1.93680 A9 1.03914 0.01456 0.00000 0.02352 0.02349 1.06263 A10 1.89130 0.00261 0.00000 0.01450 0.01303 1.90432 A11 1.95697 0.01038 0.00000 0.03225 0.03216 1.98912 A12 1.60422 -0.01482 0.00000 -0.04492 -0.04467 1.55955 A13 1.84284 -0.00227 0.00000 -0.01056 -0.01014 1.83270 A14 1.93449 -0.00132 0.00000 0.01309 0.01314 1.94763 A15 2.37507 -0.00866 0.00000 -0.03601 -0.03691 2.33816 A16 2.54811 -0.00054 0.00000 -0.00625 -0.00658 2.54152 A17 1.67036 0.01421 0.00000 0.02595 0.02578 1.69613 A18 0.69017 0.01740 0.00000 0.03109 0.03134 0.72151 A19 1.95578 0.00657 0.00000 0.03088 0.03124 1.98702 A20 1.94142 -0.00022 0.00000 0.02166 0.02149 1.96291 A21 1.74371 0.01620 0.00000 0.02943 0.02969 1.77340 A22 1.89141 0.00378 0.00000 0.01304 0.01041 1.90181 A23 1.96569 -0.01239 0.00000 -0.04578 -0.04667 1.91902 A24 1.69167 -0.01524 0.00000 -0.04618 -0.04699 1.64468 A25 1.96418 -0.01356 0.00000 -0.04834 -0.04841 1.91577 A26 2.49868 -0.00578 0.00000 -0.03795 -0.03971 2.45898 A27 1.68143 0.01378 0.00000 0.02566 0.02563 1.70706 A28 1.94870 -0.02493 0.00000 -0.04417 -0.04382 1.90488 A29 2.10689 0.00488 0.00000 0.00922 0.00939 2.11628 A30 2.08172 0.00009 0.00000 -0.01212 -0.01247 2.06926 A31 2.09458 -0.00497 0.00000 0.00290 0.00298 2.09756 A32 2.09680 -0.00476 0.00000 0.00413 0.00387 2.10067 A33 2.01150 0.01067 0.00000 0.01942 0.01978 2.03128 A34 2.17480 -0.00598 0.00000 -0.02378 -0.02401 2.15079 A35 2.01671 0.01269 0.00000 0.02316 0.02332 2.04003 A36 2.09394 -0.00573 0.00000 0.00173 0.00161 2.09555 A37 2.17249 -0.00700 0.00000 -0.02501 -0.02512 2.14737 A38 1.93886 -0.02425 0.00000 -0.05512 -0.05460 1.88426 D1 -0.92666 0.00248 0.00000 0.00265 0.00209 -0.92458 D2 1.10558 -0.00464 0.00000 -0.01840 -0.01819 1.08739 D3 -3.06924 -0.01024 0.00000 -0.02319 -0.02284 -3.09209 D4 -2.63676 -0.00211 0.00000 -0.00774 -0.00831 -2.64506 D5 3.08350 0.00190 0.00000 0.00581 0.00516 3.08866 D6 -1.16744 -0.00523 0.00000 -0.01524 -0.01511 -1.18256 D7 0.94092 -0.01083 0.00000 -0.02003 -0.01977 0.92115 D8 1.37341 -0.00269 0.00000 -0.00458 -0.00523 1.36818 D9 -3.13153 0.00386 0.00000 0.01080 0.01062 -3.12090 D10 0.00051 -0.00104 0.00000 -0.00229 -0.00228 -0.00177 D11 -1.00207 0.00287 0.00000 -0.00052 -0.00060 -1.00267 D12 2.12997 -0.00203 0.00000 -0.01360 -0.01351 2.11646 D13 0.01755 0.01274 0.00000 0.04786 0.04754 0.06508 D14 -3.13360 0.00784 0.00000 0.03478 0.03463 -3.09897 D15 2.09456 0.00301 0.00000 -0.01283 -0.01328 2.08129 D16 -2.06833 0.01236 0.00000 0.04115 0.04049 -2.02785 D17 0.00921 0.00544 0.00000 0.01046 0.01009 0.01929 D18 -0.00293 -0.00003 0.00000 -0.00158 -0.00130 -0.00423 D19 2.11736 0.00932 0.00000 0.05239 0.05246 2.16982 D20 -2.08829 0.00240 0.00000 0.02171 0.02207 -2.06622 D21 -2.11899 -0.00962 0.00000 -0.05173 -0.05192 -2.17091 D22 0.00130 -0.00027 0.00000 0.00224 0.00184 0.00314 D23 2.07884 -0.00720 0.00000 -0.02844 -0.02856 2.05028 D24 1.64481 -0.00888 0.00000 -0.03540 -0.03462 1.61019 D25 -2.51809 0.00047 0.00000 0.01857 0.01914 -2.49894 D26 -0.44055 -0.00645 0.00000 -0.01211 -0.01126 -0.45180 D27 -1.58179 -0.00129 0.00000 0.00847 0.00764 -1.57415 D28 2.92563 0.00315 0.00000 0.03568 0.03549 2.96113 D29 -0.27362 -0.00298 0.00000 -0.03418 -0.03367 -0.30729 D30 -2.07407 -0.00770 0.00000 -0.00627 -0.00538 -2.07945 D31 3.05996 0.00347 0.00000 0.00692 0.00720 3.06716 D32 -1.01263 0.00628 0.00000 0.01326 0.01331 -0.99932 D33 0.98187 -0.00814 0.00000 -0.02623 -0.02498 0.95689 D34 -3.09072 -0.00534 0.00000 -0.01988 -0.01887 -3.10959 D35 -1.16249 0.00666 0.00000 0.02838 0.02747 -1.13502 D36 1.04810 0.00947 0.00000 0.03473 0.03358 1.08168 D37 -1.95815 -0.00316 0.00000 -0.00611 -0.00581 -1.96396 D38 1.17027 -0.00939 0.00000 -0.02400 -0.02360 1.14666 D39 -0.00400 -0.00138 0.00000 -0.00091 -0.00060 -0.00460 D40 3.12441 -0.00761 0.00000 -0.01880 -0.01839 3.10602 D41 3.13698 -0.00390 0.00000 -0.01502 -0.01483 3.12215 D42 -0.01779 -0.01014 0.00000 -0.03290 -0.03263 -0.05041 D43 -2.02957 -0.01102 0.00000 -0.02627 -0.02581 -2.05538 D44 1.11262 -0.00853 0.00000 -0.01237 -0.01196 1.10065 D45 0.00009 0.00015 0.00000 0.00390 0.00408 0.00417 D46 -3.13146 0.00529 0.00000 0.01747 0.01723 -3.11424 D47 3.12784 -0.00638 0.00000 -0.01463 -0.01403 3.11381 D48 -0.00371 -0.00125 0.00000 -0.00107 -0.00088 -0.00459 Item Value Threshold Converged? Maximum Force 0.048415 0.000450 NO RMS Force 0.012366 0.000300 NO Maximum Displacement 0.107520 0.001800 NO RMS Displacement 0.036183 0.001200 NO Predicted change in Energy=-2.936972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428813 -0.256557 0.247690 2 1 0 -2.508296 -0.230773 0.158867 3 6 0 -0.625163 1.505799 -0.799685 4 1 0 -1.062648 1.480065 -1.819774 5 1 0 -1.040616 2.375856 -0.247584 6 6 0 0.816653 1.504515 -0.780471 7 1 0 1.279105 1.473653 -1.789646 8 1 0 1.234330 2.366290 -0.218268 9 6 0 1.222735 -0.274488 0.246223 10 1 0 2.302168 -0.253429 0.155909 11 6 0 0.590057 -0.234366 1.513589 12 1 0 1.188297 -0.185311 2.429578 13 6 0 -0.792275 -0.222392 1.510014 14 1 0 -1.391533 -0.167025 2.425689 15 1 0 -0.863009 -0.350610 -0.673809 16 1 0 0.626825 -0.341372 -0.659956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083438 0.000000 3 C 2.201987 2.735085 0.000000 4 H 2.724765 2.988626 1.110242 0.000000 5 H 2.706583 3.018907 1.111043 1.809616 0.000000 6 C 3.033250 3.866376 1.441945 2.147678 2.119588 7 H 3.804889 4.587610 2.146460 2.341955 2.927974 8 H 3.766799 4.571019 2.129837 2.937060 2.275155 9 C 2.651609 3.732309 2.770933 3.545388 3.520075 10 H 3.732111 4.810518 3.546450 4.269697 4.272019 11 C 2.383029 3.381579 3.139454 4.096586 3.545995 12 H 3.408075 4.338547 4.071440 5.088931 4.323751 13 C 1.414146 2.184124 2.889512 3.749527 3.146699 14 H 2.180157 2.527787 3.713314 4.565635 3.706180 15 H 1.085422 1.847885 1.875812 2.168977 2.765290 16 H 2.248702 3.242172 2.235853 2.741739 3.214613 6 7 8 9 10 6 C 0.000000 7 H 1.110517 0.000000 8 H 1.110488 1.807771 0.000000 9 C 2.093765 2.684015 2.681342 0.000000 10 H 2.484738 2.795470 2.853632 1.083409 0.000000 11 C 2.887519 3.781994 3.190271 1.417078 2.185173 12 H 3.646648 4.534562 3.677482 2.185447 2.532769 13 C 3.288948 4.249110 3.714211 2.379107 3.377890 14 H 4.236696 5.252921 4.505924 3.405293 4.336219 15 H 2.504821 3.026826 3.462354 2.280916 3.273564 16 H 1.859531 2.235170 2.809909 1.086619 1.865514 11 12 13 14 15 11 C 0.000000 12 H 1.095141 0.000000 13 C 1.382388 2.183950 0.000000 14 H 2.182466 2.579897 1.095736 0.000000 15 H 2.628616 3.723733 2.188727 3.149592 0.000000 16 H 2.176488 3.144014 2.595529 3.691256 1.489927 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 -0.690012 1.288908 -0.487928 2 1 0 -0.832680 2.362821 -0.501907 3 6 0 1.351071 0.890611 0.236011 4 1 0 2.025673 1.495385 -0.405703 5 1 0 1.368773 1.299243 1.269027 6 6 0 1.637964 -0.522408 0.219369 7 1 0 2.489838 -0.799901 -0.436799 8 1 0 1.817634 -0.930954 1.236223 9 6 0 -0.143643 -1.304971 -0.553498 10 1 0 0.164768 -2.341834 -0.613281 11 6 0 -1.223523 -0.905579 0.272610 12 1 0 -1.770453 -1.646450 0.865325 13 6 0 -1.503441 0.447756 0.306180 14 1 0 -2.297460 0.878306 0.926499 15 1 0 0.077975 0.887645 -1.141628 16 1 0 0.385435 -0.570158 -1.154220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8197167 3.4101732 2.3325330 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 124.3305312114 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= 0.709D+00 DiagD=T ESCF= 10.837398 Diff= 0.650D+01 RMSDP= 0.243D+00. It= 2 PL= 0.496D-01 DiagD=T ESCF= 5.551697 Diff=-0.529D+01 RMSDP= 0.597D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 5.190279 Diff=-0.361D+00 RMSDP= 0.281D-02. It= 4 PL= 0.211D-02 DiagD=F ESCF= 5.137151 Diff=-0.531D-01 RMSDP= 0.649D-03. It= 5 PL= 0.135D-02 DiagD=F ESCF= 5.149141 Diff= 0.120D-01 RMSDP= 0.473D-03. It= 6 PL= 0.884D-03 DiagD=F ESCF= 5.148039 Diff=-0.110D-02 RMSDP= 0.776D-03. It= 7 PL= 0.285D-03 DiagD=F ESCF= 5.146024 Diff=-0.201D-02 RMSDP= 0.178D-03. It= 8 PL= 0.219D-03 DiagD=F ESCF= 5.146762 Diff= 0.738D-03 RMSDP= 0.138D-03. 3-point extrapolation. It= 9 PL= 0.166D-03 DiagD=F ESCF= 5.146671 Diff=-0.909D-04 RMSDP= 0.437D-03. It= 10 PL= 0.753D-03 DiagD=F ESCF= 5.146644 Diff=-0.266D-04 RMSDP= 0.153D-03. It= 11 PL= 0.181D-03 DiagD=F ESCF= 5.146701 Diff= 0.562D-04 RMSDP= 0.118D-03. It= 12 PL= 0.140D-03 DiagD=F ESCF= 5.146635 Diff=-0.662D-04 RMSDP= 0.387D-03. It= 13 PL= 0.141D-04 DiagD=F ESCF= 5.146229 Diff=-0.406D-03 RMSDP= 0.321D-05. It= 14 PL= 0.511D-05 DiagD=F ESCF= 5.146537 Diff= 0.308D-03 RMSDP= 0.249D-05. It= 15 PL= 0.259D-05 DiagD=F ESCF= 5.146537 Diff=-0.302D-07 RMSDP= 0.299D-05. It= 16 PL= 0.190D-05 DiagD=F ESCF= 5.146537 Diff=-0.336D-07 RMSDP= 0.115D-05. 4-point extrapolation. It= 17 PL= 0.135D-05 DiagD=F ESCF= 5.146537 Diff= 0.300D-08 RMSDP= 0.891D-06. It= 18 PL= 0.313D-05 DiagD=F ESCF= 5.146537 Diff=-0.199D-07 RMSDP= 0.387D-05. It= 19 PL= 0.861D-06 DiagD=F ESCF= 5.146537 Diff=-0.395D-07 RMSDP= 0.592D-06. It= 20 PL= 0.755D-06 DiagD=F ESCF= 5.146537 Diff= 0.524D-07 RMSDP= 0.454D-06. 3-point extrapolation. It= 21 PL= 0.549D-06 DiagD=F ESCF= 5.146537 Diff=-0.980D-09 RMSDP= 0.140D-05. It= 22 PL= 0.247D-05 DiagD=F ESCF= 5.146537 Diff=-0.301D-09 RMSDP= 0.505D-06. It= 23 PL= 0.622D-06 DiagD=F ESCF= 5.146537 Diff= 0.636D-09 RMSDP= 0.389D-06. It= 24 PL= 0.474D-06 DiagD=F ESCF= 5.146537 Diff=-0.726D-09 RMSDP= 0.127D-05. It= 25 PL= 0.599D-07 DiagD=F ESCF= 5.146537 Diff=-0.436D-08 RMSDP= 0.204D-07. Energy= 0.189135441947 NIter= 26. Dipole moment= 0.360744 0.068533 0.066482 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004182969 0.029017170 0.032785439 2 1 -0.007058772 0.001976006 0.000320263 3 6 0.034402366 0.049200444 -0.010412390 4 1 -0.006129411 -0.017017668 0.008110597 5 1 -0.008400231 -0.016445672 0.009765065 6 6 -0.045723952 0.035541693 -0.004944338 7 1 0.006010699 -0.018421600 0.008889899 8 1 0.006688241 -0.016627811 0.010631948 9 6 0.006630207 0.033896473 0.030217101 10 1 0.008010942 -0.004954084 0.000684158 11 6 0.025326170 -0.002576476 -0.031644162 12 1 -0.000794758 -0.000326029 0.001016545 13 6 -0.026388647 -0.003499288 -0.033412186 14 1 0.000806626 -0.000076606 0.001137974 15 1 -0.014074417 -0.029749895 -0.011484591 16 1 0.016511970 -0.039936659 -0.011661322 ------------------------------------------------------------------- Cartesian Forces: Max 0.049200444 RMS 0.020253181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028973368 RMS 0.008983239 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 --- -0.09118 -0.01615 0.00140 0.00721 0.00967 Eigenvalues --- 0.01115 0.01275 0.01429 0.01752 0.01880 Eigenvalues --- 0.01996 0.02087 0.02514 0.02601 0.03146 Eigenvalues --- 0.03429 0.03824 0.04136 0.04996 0.05204 Eigenvalues --- 0.05687 0.06488 0.07161 0.08208 0.10085 Eigenvalues --- 0.10390 0.13483 0.15796 0.26237 0.28153 Eigenvalues --- 0.29717 0.31097 0.31193 0.33751 0.34042 Eigenvalues --- 0.34596 0.36559 0.37575 0.38031 0.41119 Eigenvalues --- 0.41414 0.744951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00689 0.55890 -0.14883 0.01629 0.00116 R6 R7 R8 R9 R10 1 -0.00386 -0.18302 -0.06940 0.00281 -0.00177 R11 R12 R13 R14 R15 1 -0.00124 0.50146 0.07337 0.00138 -0.14703 R16 R17 R18 R19 A1 1 0.00445 0.00182 0.10031 0.00234 0.00448 A2 A3 A4 A5 A6 1 0.00549 -0.03663 0.06738 0.03893 -0.04494 A7 A8 A9 A10 A11 1 -0.02563 -0.00772 -0.06961 0.01578 0.01655 A12 A13 A14 A15 A16 1 -0.02016 0.02233 0.03847 -0.10921 -0.05253 A17 A18 A19 A20 A21 1 0.05373 0.02059 0.06199 0.03501 -0.02338 A22 A23 A24 A25 A26 1 0.00448 -0.04264 0.00911 -0.04371 -0.10869 A27 A28 A29 A30 A31 1 -0.03964 0.09547 0.02108 -0.03572 0.01610 A32 A33 A34 A35 A36 1 0.02770 0.00345 -0.03018 0.00827 0.02561 A37 A38 D1 D2 D3 1 -0.03331 0.16226 0.01249 -0.00017 0.02635 D4 D5 D6 D7 D8 1 -0.02259 -0.03912 -0.05178 -0.02527 -0.07421 D9 D10 D11 D12 D13 1 -0.00587 0.02117 0.06218 0.08922 -0.22041 D14 D15 D16 D17 D18 1 -0.19338 -0.06942 0.01543 -0.03350 -0.01707 D19 D20 D21 D22 D23 1 0.06778 0.01885 -0.08216 0.00270 -0.04624 D24 D25 D26 D27 D28 1 -0.01272 0.07214 0.02321 0.07265 0.14825 D29 D30 D31 D32 D33 1 -0.04405 0.09982 0.01554 0.05970 -0.02399 D34 D35 D36 D37 D38 1 0.02017 0.02436 0.06851 -0.05602 -0.02273 D39 D40 D41 D42 D43 1 -0.01924 0.01404 0.09746 0.13074 0.13603 D44 D45 D46 D47 D48 1 0.02198 -0.02074 -0.04950 0.01475 -0.01401 RFO step: Lambda0=1.172429382D-04 Lambda=-5.82996703D-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)= 0.03157544 RMS(Int)= 0.00087103 Iteration 2 RMS(Cart)= 0.00066292 RMS(Int)= 0.00052662 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00052662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04740 0.00705 0.00000 0.00774 0.00774 2.05514 R2 4.16115 -0.01125 0.00000 -0.01986 -0.02062 4.14053 R3 2.67235 -0.02897 0.00000 -0.02873 -0.02878 2.64357 R4 2.05115 0.00571 0.00000 0.00818 0.00918 2.06033 R5 2.09805 -0.00464 0.00000 -0.00667 -0.00667 2.09139 R6 2.09957 -0.00489 0.00000 -0.00491 -0.00491 2.09465 R7 2.72488 -0.01885 0.00000 -0.04003 -0.04027 2.68461 R8 3.54477 0.02015 0.00000 0.11206 0.11206 3.65683 R9 4.22515 0.02321 0.00000 0.10137 0.10116 4.32631 R10 2.09857 -0.00506 0.00000 -0.00568 -0.00568 2.09289 R11 2.09852 -0.00501 0.00000 -0.00535 -0.00535 2.09316 R12 3.95664 -0.01319 0.00000 0.00756 0.00714 3.96378 R13 3.51400 0.00767 0.00000 0.05917 0.05992 3.57392 R14 2.04735 0.00783 0.00000 0.00754 0.00754 2.05489 R15 2.67789 -0.02835 0.00000 -0.03013 -0.03002 2.64787 R16 2.05341 0.00929 0.00000 0.01004 0.01069 2.06410 R17 2.06952 0.00040 0.00000 0.00214 0.00214 2.07165 R18 2.61233 0.02401 0.00000 0.02008 0.02013 2.63247 R19 2.07064 0.00051 0.00000 0.00236 0.00236 2.07300 A1 1.88136 0.00610 0.00000 0.00041 0.00045 1.88181 A2 2.11892 0.00487 0.00000 0.00762 0.00739 2.12631 A3 2.03962 -0.00762 0.00000 -0.01511 -0.01572 2.02390 A4 1.81416 -0.01460 0.00000 -0.02509 -0.02500 1.78916 A5 2.12385 0.00248 0.00000 0.00592 0.00602 2.12987 A6 1.84904 -0.00711 0.00000 -0.03838 -0.03876 1.81027 A7 1.82753 -0.01110 0.00000 -0.04526 -0.04493 1.78260 A8 1.93680 0.00513 0.00000 0.00900 0.00884 1.94564 A9 1.06263 0.01119 0.00000 0.01988 0.01978 1.08241 A10 1.90432 0.00208 0.00000 0.01729 0.01540 1.91972 A11 1.98912 0.00867 0.00000 0.03107 0.03083 2.01995 A12 1.55955 -0.01216 0.00000 -0.04423 -0.04394 1.51561 A13 1.83270 -0.00170 0.00000 -0.01282 -0.01249 1.82021 A14 1.94763 0.00035 0.00000 0.01733 0.01730 1.96493 A15 2.33816 -0.00875 0.00000 -0.04112 -0.04189 2.29627 A16 2.54152 -0.00098 0.00000 -0.01061 -0.01108 2.53044 A17 1.69613 0.01053 0.00000 0.01852 0.01854 1.71468 A18 0.72151 0.01358 0.00000 0.02390 0.02423 0.74574 A19 1.98702 0.00659 0.00000 0.03133 0.03137 2.01839 A20 1.96291 0.00155 0.00000 0.02433 0.02399 1.98689 A21 1.77340 0.01178 0.00000 0.02265 0.02283 1.79623 A22 1.90181 0.00226 0.00000 0.01416 0.01139 1.91320 A23 1.91902 -0.01147 0.00000 -0.04934 -0.04985 1.86918 A24 1.64468 -0.01282 0.00000 -0.04785 -0.04838 1.59630 A25 1.91577 -0.01173 0.00000 -0.04967 -0.04961 1.86616 A26 2.45898 -0.00693 0.00000 -0.04650 -0.04756 2.41141 A27 1.70706 0.00994 0.00000 0.02280 0.02278 1.72984 A28 1.90488 -0.01767 0.00000 -0.03620 -0.03598 1.86890 A29 2.11628 0.00379 0.00000 0.00673 0.00684 2.12312 A30 2.06926 -0.00063 0.00000 -0.01111 -0.01140 2.05786 A31 2.09756 -0.00320 0.00000 0.00416 0.00419 2.10175 A32 2.10067 -0.00280 0.00000 0.00330 0.00314 2.10381 A33 2.03128 0.00818 0.00000 0.01657 0.01674 2.04802 A34 2.15079 -0.00553 0.00000 -0.02036 -0.02048 2.13031 A35 2.04003 0.00936 0.00000 0.01850 0.01853 2.05856 A36 2.09555 -0.00332 0.00000 0.00210 0.00205 2.09760 A37 2.14737 -0.00612 0.00000 -0.02087 -0.02093 2.12644 A38 1.88426 -0.01761 0.00000 -0.04771 -0.04725 1.83700 D1 -0.92458 0.00153 0.00000 -0.00274 -0.00330 -0.92788 D2 1.08739 -0.00404 0.00000 -0.01954 -0.01930 1.06809 D3 -3.09209 -0.00757 0.00000 -0.02120 -0.02087 -3.11295 D4 -2.64506 -0.00248 0.00000 -0.01187 -0.01227 -2.65733 D5 3.08866 0.00119 0.00000 0.00357 0.00296 3.09163 D6 -1.18256 -0.00438 0.00000 -0.01322 -0.01304 -1.19560 D7 0.92115 -0.00791 0.00000 -0.01488 -0.01461 0.90655 D8 1.36818 -0.00282 0.00000 -0.00555 -0.00601 1.36217 D9 -3.12090 0.00308 0.00000 0.01176 0.01165 -3.10925 D10 -0.00177 -0.00072 0.00000 -0.00206 -0.00204 -0.00381 D11 -1.00267 0.00187 0.00000 -0.00437 -0.00445 -1.00713 D12 2.11646 -0.00193 0.00000 -0.01819 -0.01814 2.09832 D13 0.06508 0.01075 0.00000 0.05546 0.05533 0.12041 D14 -3.09897 0.00695 0.00000 0.04164 0.04164 -3.05733 D15 2.08129 0.00051 0.00000 -0.02234 -0.02292 2.05836 D16 -2.02785 0.01017 0.00000 0.04217 0.04172 -1.98613 D17 0.01929 0.00386 0.00000 0.00783 0.00748 0.02677 D18 -0.00423 -0.00001 0.00000 -0.00069 -0.00044 -0.00467 D19 2.16982 0.00964 0.00000 0.06382 0.06420 2.23402 D20 -2.06622 0.00334 0.00000 0.02947 0.02996 -2.03626 D21 -2.17091 -0.00984 0.00000 -0.06211 -0.06253 -2.23344 D22 0.00314 -0.00019 0.00000 0.00240 0.00211 0.00526 D23 2.05028 -0.00649 0.00000 -0.03195 -0.03213 2.01816 D24 1.61019 -0.00743 0.00000 -0.03665 -0.03611 1.57408 D25 -2.49894 0.00222 0.00000 0.02785 0.02854 -2.47041 D26 -0.45180 -0.00408 0.00000 -0.00649 -0.00570 -0.45751 D27 -1.57415 -0.00120 0.00000 0.00522 0.00446 -1.56969 D28 2.96113 0.00422 0.00000 0.03957 0.03926 3.00038 D29 -0.30729 -0.00389 0.00000 -0.04280 -0.04222 -0.34951 D30 -2.07945 -0.00462 0.00000 -0.00107 -0.00045 -2.07990 D31 3.06716 0.00270 0.00000 0.00701 0.00721 3.07437 D32 -0.99932 0.00472 0.00000 0.01128 0.01129 -0.98803 D33 0.95689 -0.00613 0.00000 -0.01909 -0.01794 0.93895 D34 -3.10959 -0.00411 0.00000 -0.01482 -0.01386 -3.12345 D35 -1.13502 0.00556 0.00000 0.02521 0.02434 -1.11069 D36 1.08168 0.00758 0.00000 0.02948 0.02842 1.11010 D37 -1.96396 -0.00204 0.00000 -0.00440 -0.00415 -1.96811 D38 1.14666 -0.00701 0.00000 -0.02183 -0.02152 1.12514 D39 -0.00460 -0.00060 0.00000 0.00113 0.00140 -0.00319 D40 3.10602 -0.00557 0.00000 -0.01629 -0.01597 3.09005 D41 3.12215 -0.00339 0.00000 -0.01693 -0.01675 3.10540 D42 -0.05041 -0.00836 0.00000 -0.03436 -0.03413 -0.08454 D43 -2.05538 -0.00880 0.00000 -0.02621 -0.02579 -2.08118 D44 1.10065 -0.00612 0.00000 -0.00878 -0.00845 1.09220 D45 0.00417 0.00059 0.00000 0.00536 0.00557 0.00974 D46 -3.11424 0.00447 0.00000 0.01929 0.01917 -3.09507 D47 3.11381 -0.00448 0.00000 -0.01212 -0.01161 3.10220 D48 -0.00459 -0.00060 0.00000 0.00180 0.00199 -0.00261 Item Value Threshold Converged? Maximum Force 0.028973 0.000450 NO RMS Force 0.008983 0.000300 NO Maximum Displacement 0.099433 0.001800 NO RMS Displacement 0.031656 0.001200 NO Predicted change in Energy=-2.072451D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443249 -0.243307 0.237689 2 1 0 -2.526980 -0.199473 0.158118 3 6 0 -0.623982 1.509392 -0.790735 4 1 0 -1.087252 1.464926 -1.794837 5 1 0 -1.060116 2.345973 -0.208874 6 6 0 0.796443 1.510040 -0.766233 7 1 0 1.292921 1.461287 -1.755025 8 1 0 1.233571 2.335507 -0.170899 9 6 0 1.248837 -0.274183 0.239541 10 1 0 2.332993 -0.246404 0.160335 11 6 0 0.600836 -0.222579 1.480817 12 1 0 1.179999 -0.155308 2.409180 13 6 0 -0.792018 -0.200530 1.475039 14 1 0 -1.373269 -0.117078 2.401622 15 1 0 -0.902262 -0.403228 -0.695300 16 1 0 0.671343 -0.375179 -0.682071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087532 0.000000 3 C 2.191074 2.727992 0.000000 4 H 2.678797 2.942290 1.106714 0.000000 5 H 2.655293 2.960687 1.108442 1.814458 0.000000 6 C 3.016339 3.849934 1.420637 2.146711 2.110982 7 H 3.789878 4.583653 2.146319 2.380508 2.951277 8 H 3.739330 4.547100 2.125363 2.963327 2.294026 9 C 2.692263 3.777433 2.783893 3.552535 3.521017 10 H 3.777035 4.860200 3.568061 4.295279 4.286015 11 C 2.392505 3.396071 3.108030 4.053051 3.494464 12 H 3.406544 4.337156 4.032993 5.043743 4.257785 13 C 1.398917 2.178159 2.843555 3.681439 3.064656 14 H 2.168741 2.524114 3.660326 4.493864 3.602691 15 H 1.090280 1.846496 1.935113 2.175592 2.796361 16 H 2.309728 3.311503 2.289385 2.777929 3.259837 6 7 8 9 10 6 C 0.000000 7 H 1.107510 0.000000 8 H 1.107655 1.810314 0.000000 9 C 2.097545 2.644257 2.641813 0.000000 10 H 2.510898 2.768856 2.825723 1.087401 0.000000 11 C 2.844198 3.712824 3.110036 1.401190 2.178212 12 H 3.606071 4.468415 3.586619 2.173983 2.528834 13 C 3.236133 4.188308 3.639177 2.386832 3.390612 14 H 4.170188 5.184354 4.407795 3.402163 4.333183 15 H 2.559536 3.068918 3.512470 2.349000 3.350161 16 H 1.891239 2.215897 2.815176 1.092277 1.867435 11 12 13 14 15 11 C 0.000000 12 H 1.096272 0.000000 13 C 1.393041 2.182547 0.000000 14 H 2.180850 2.553565 1.096984 0.000000 15 H 2.650929 3.746340 2.182570 3.145577 0.000000 16 H 2.169411 3.140527 2.612480 3.708938 1.573910 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 0.696162 -1.298054 -0.488101 2 1 0 0.842424 -2.375705 -0.487157 3 6 0 -1.333270 -0.896202 0.233514 4 1 0 -1.972372 -1.521728 -0.418468 5 1 0 -1.305111 -1.321144 1.256879 6 6 0 -1.621257 0.494928 0.228201 7 1 0 -2.453016 0.809714 -0.431847 8 1 0 -1.764347 0.926368 1.238292 9 6 0 0.135897 1.334516 -0.551027 10 1 0 -0.175240 2.375544 -0.594557 11 6 0 1.191228 0.916365 0.270411 12 1 0 1.733657 1.638770 0.891470 13 6 0 1.473724 -0.447299 0.304731 14 1 0 2.255154 -0.860181 0.954553 15 1 0 -0.034871 -0.916241 -1.201206 16 1 0 -0.381188 0.619079 -1.194332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7339076 3.5035174 2.3602668 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 124.5907253346 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= 0.747D+00 DiagD=T ESCF= 115.971258 Diff= 0.112D+03 RMSDP= 0.243D+00. It= 2 PL= 0.873D-01 DiagD=T ESCF= 29.247505 Diff=-0.867D+02 RMSDP= 0.556D-01. It= 3 PL= 0.462D-01 DiagD=F ESCF= 9.478546 Diff=-0.198D+02 RMSDP= 0.527D-01. It= 4 PL= 0.218D-01 DiagD=F ESCF= -1.008505 Diff=-0.105D+02 RMSDP= 0.985D-02. It= 5 PL= 0.102D-01 DiagD=F ESCF= 4.773460 Diff= 0.578D+01 RMSDP= 0.537D-02. It= 6 PL= 0.316D-02 DiagD=F ESCF= 4.633652 Diff=-0.140D+00 RMSDP= 0.301D-02. It= 7 PL= 0.163D-02 DiagD=F ESCF= 4.597874 Diff=-0.358D-01 RMSDP= 0.129D-02. It= 8 PL= 0.113D-02 DiagD=F ESCF= 4.598833 Diff= 0.959D-03 RMSDP= 0.889D-03. It= 9 PL= 0.879D-03 DiagD=F ESCF= 4.595321 Diff=-0.351D-02 RMSDP= 0.234D-02. It= 10 PL= 0.411D-03 DiagD=F ESCF= 4.580273 Diff=-0.150D-01 RMSDP= 0.256D-03. It= 11 PL= 0.217D-03 DiagD=F ESCF= 4.590925 Diff= 0.107D-01 RMSDP= 0.798D-04. It= 12 PL= 0.359D-04 DiagD=F ESCF= 4.590896 Diff=-0.287D-04 RMSDP= 0.395D-04. It= 13 PL= 0.229D-04 DiagD=F ESCF= 4.590890 Diff=-0.669D-05 RMSDP= 0.132D-04. It= 14 PL= 0.108D-04 DiagD=F ESCF= 4.590890 Diff= 0.396D-06 RMSDP= 0.894D-05. It= 15 PL= 0.794D-05 DiagD=F ESCF= 4.590890 Diff=-0.380D-06 RMSDP= 0.201D-04. It= 16 PL= 0.434D-05 DiagD=F ESCF= 4.590889 Diff=-0.117D-05 RMSDP= 0.274D-05. It= 17 PL= 0.188D-05 DiagD=F ESCF= 4.590889 Diff= 0.748D-06 RMSDP= 0.955D-06. It= 18 PL= 0.829D-06 DiagD=F ESCF= 4.590889 Diff=-0.423D-08 RMSDP= 0.106D-05. It= 19 PL= 0.559D-06 DiagD=F ESCF= 4.590889 Diff=-0.396D-08 RMSDP= 0.393D-06. It= 20 PL= 0.366D-06 DiagD=F ESCF= 4.590889 Diff= 0.680D-09 RMSDP= 0.256D-06. It= 21 PL= 0.280D-06 DiagD=F ESCF= 4.590889 Diff=-0.301D-09 RMSDP= 0.576D-06. It= 22 PL= 0.114D-06 DiagD=F ESCF= 4.590889 Diff=-0.954D-09 RMSDP= 0.835D-07. Energy= 0.168715381472 NIter= 23. Dipole moment= -0.360190 -0.069388 0.050779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004138439 0.022909976 0.021336385 2 1 -0.004724190 0.002172900 0.000944092 3 6 0.025589185 0.047465805 -0.010012798 4 1 -0.005129888 -0.015924830 0.006300808 5 1 -0.008193614 -0.014593268 0.009032039 6 6 -0.034022953 0.035633638 -0.007192377 7 1 0.004847999 -0.016793127 0.006836160 8 1 0.006013854 -0.014606795 0.010076258 9 6 0.004438868 0.026914728 0.020498401 10 1 0.005375068 -0.003926455 0.000841391 11 6 0.016423149 -0.003019957 -0.022470422 12 1 -0.000793804 -0.000443142 0.000936549 13 6 -0.017690182 -0.003914689 -0.023599864 14 1 0.000828496 0.000085904 0.000981026 15 1 -0.011946092 -0.026334104 -0.006932763 16 1 0.014845666 -0.035626585 -0.007574886 ------------------------------------------------------------------- Cartesian Forces: Max 0.047465805 RMS 0.016589281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020407857 RMS 0.006827268 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 --- -0.09094 -0.01471 0.00145 0.00729 0.01074 Eigenvalues --- 0.01135 0.01328 0.01567 0.01755 0.01876 Eigenvalues --- 0.01998 0.02122 0.02504 0.02623 0.03148 Eigenvalues --- 0.03424 0.03806 0.04127 0.04983 0.05326 Eigenvalues --- 0.05680 0.06488 0.07149 0.08210 0.10099 Eigenvalues --- 0.10382 0.13420 0.15757 0.26230 0.28159 Eigenvalues --- 0.29665 0.31096 0.31191 0.33689 0.34041 Eigenvalues --- 0.34604 0.36596 0.37627 0.38030 0.41118 Eigenvalues --- 0.41416 0.744631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00697 0.56135 -0.14784 0.00820 0.00107 R6 R7 R8 R9 R10 1 -0.00391 -0.18447 -0.06557 0.00259 -0.00183 R11 R12 R13 R14 R15 1 -0.00130 0.50334 0.07600 0.00144 -0.14570 R16 R17 R18 R19 A1 1 0.00118 0.00185 0.10316 0.00237 0.00370 A2 A3 A4 A5 A6 1 0.00843 -0.03269 0.06676 0.03943 -0.04217 A7 A8 A9 A10 A11 1 -0.03049 -0.00912 -0.06855 0.01092 0.01722 A12 A13 A14 A15 A16 1 -0.02507 0.01944 0.04067 -0.10590 -0.05484 A17 A18 A19 A20 A21 1 0.04915 0.01676 0.06125 0.03520 -0.02439 A22 A23 A24 A25 A26 1 -0.00228 -0.04098 0.00538 -0.04593 -0.10961 A27 A28 A29 A30 A31 1 -0.03960 0.09329 0.02194 -0.03185 0.01312 A32 A33 A34 A35 A36 1 0.02730 0.00531 -0.03114 0.00972 0.02521 A37 A38 D1 D2 D3 1 -0.03404 0.15892 0.01246 -0.00144 0.02428 D4 D5 D6 D7 D8 1 -0.01971 -0.03980 -0.05369 -0.02797 -0.07197 D9 D10 D11 D12 D13 1 -0.00586 0.02091 0.06108 0.08786 -0.21871 D14 D15 D16 D17 D18 1 -0.19194 -0.06715 0.02100 -0.03181 -0.01692 D19 D20 D21 D22 D23 1 0.07124 0.01842 -0.08582 0.00233 -0.05048 D24 D25 D26 D27 D28 1 -0.01868 0.06947 0.01666 0.07912 0.14963 D29 D30 D31 D32 D33 1 -0.04135 0.09593 0.01448 0.05981 -0.02415 D34 D35 D36 D37 D38 1 0.02118 0.02226 0.06759 -0.05519 -0.02247 D39 D40 D41 D42 D43 1 -0.02011 0.01261 0.09647 0.12918 0.13478 D44 D45 D46 D47 D48 1 0.02151 -0.02075 -0.04932 0.01425 -0.01432 RFO step: Lambda0=2.117250282D-05 Lambda=-4.37684372D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.02938822 RMS(Int)= 0.00076952 Iteration 2 RMS(Cart)= 0.00058224 RMS(Int)= 0.00045945 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00045945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05514 0.00473 0.00000 0.00559 0.00559 2.06073 R2 4.14053 -0.00845 0.00000 -0.02400 -0.02454 4.11599 R3 2.64357 -0.02041 0.00000 -0.02042 -0.02046 2.62311 R4 2.06033 0.00403 0.00000 0.00594 0.00683 2.06716 R5 2.09139 -0.00293 0.00000 -0.00525 -0.00525 2.08613 R6 2.09465 -0.00305 0.00000 -0.00372 -0.00372 2.09094 R7 2.68461 -0.01233 0.00000 -0.02632 -0.02659 2.65803 R8 3.65683 0.01805 0.00000 0.11677 0.11665 3.77349 R9 4.32631 0.01979 0.00000 0.10577 0.10565 4.43196 R10 2.09289 -0.00319 0.00000 -0.00437 -0.00437 2.08852 R11 2.09316 -0.00310 0.00000 -0.00399 -0.00399 2.08917 R12 3.96378 -0.00851 0.00000 0.01000 0.00966 3.97345 R13 3.57392 0.00841 0.00000 0.07068 0.07126 3.64518 R14 2.05489 0.00520 0.00000 0.00541 0.00541 2.06030 R15 2.64787 -0.01960 0.00000 -0.02107 -0.02101 2.62686 R16 2.06410 0.00621 0.00000 0.00702 0.00759 2.07169 R17 2.07165 0.00035 0.00000 0.00192 0.00192 2.07357 R18 2.63247 0.01554 0.00000 0.01353 0.01354 2.64601 R19 2.07300 0.00040 0.00000 0.00200 0.00200 2.07500 A1 1.88181 0.00381 0.00000 -0.00486 -0.00488 1.87693 A2 2.12631 0.00344 0.00000 0.00515 0.00488 2.13119 A3 2.02390 -0.00577 0.00000 -0.00986 -0.01037 2.01353 A4 1.78916 -0.01033 0.00000 -0.02017 -0.02011 1.76906 A5 2.12987 0.00187 0.00000 0.00146 0.00141 2.13128 A6 1.81027 -0.00651 0.00000 -0.03963 -0.03987 1.77040 A7 1.78260 -0.00895 0.00000 -0.04362 -0.04329 1.73931 A8 1.94564 0.00344 0.00000 0.00734 0.00719 1.95282 A9 1.08241 0.00786 0.00000 0.01548 0.01527 1.09768 A10 1.91972 0.00161 0.00000 0.01764 0.01571 1.93543 A11 2.01995 0.00694 0.00000 0.02743 0.02705 2.04700 A12 1.51561 -0.00955 0.00000 -0.04139 -0.04110 1.47451 A13 1.82021 -0.00139 0.00000 -0.01516 -0.01491 1.80529 A14 1.96493 0.00098 0.00000 0.01753 0.01748 1.98241 A15 2.29627 -0.00784 0.00000 -0.04153 -0.04224 2.25404 A16 2.53044 -0.00134 0.00000 -0.01317 -0.01373 2.51671 A17 1.71468 0.00736 0.00000 0.01326 0.01344 1.72811 A18 0.74574 0.00973 0.00000 0.01727 0.01767 0.76341 A19 2.01839 0.00581 0.00000 0.02665 0.02650 2.04489 A20 1.98689 0.00195 0.00000 0.02168 0.02127 2.00816 A21 1.79623 0.00830 0.00000 0.01791 0.01803 1.81426 A22 1.91320 0.00131 0.00000 0.01499 0.01265 1.92585 A23 1.86918 -0.00987 0.00000 -0.04759 -0.04784 1.82134 A24 1.59630 -0.01047 0.00000 -0.04698 -0.04716 1.54914 A25 1.86616 -0.00959 0.00000 -0.04671 -0.04656 1.81960 A26 2.41141 -0.00696 0.00000 -0.04757 -0.04807 2.36334 A27 1.72984 0.00723 0.00000 0.02102 0.02098 1.75083 A28 1.86890 -0.01264 0.00000 -0.03107 -0.03091 1.83798 A29 2.12312 0.00283 0.00000 0.00478 0.00486 2.12798 A30 2.05786 -0.00086 0.00000 -0.00955 -0.00986 2.04800 A31 2.10175 -0.00205 0.00000 0.00408 0.00406 2.10581 A32 2.10381 -0.00193 0.00000 0.00161 0.00150 2.10530 A33 2.04802 0.00631 0.00000 0.01471 0.01478 2.06280 A34 2.13031 -0.00455 0.00000 -0.01702 -0.01709 2.11321 A35 2.05856 0.00701 0.00000 0.01549 0.01545 2.07400 A36 2.09760 -0.00220 0.00000 0.00147 0.00145 2.09905 A37 2.12644 -0.00490 0.00000 -0.01744 -0.01747 2.10898 A38 1.83700 -0.01312 0.00000 -0.04644 -0.04599 1.79101 D1 -0.92788 0.00046 0.00000 -0.00861 -0.00906 -0.93694 D2 1.06809 -0.00333 0.00000 -0.01912 -0.01892 1.04917 D3 -3.11295 -0.00573 0.00000 -0.02038 -0.02005 -3.13300 D4 -2.65733 -0.00248 0.00000 -0.01356 -0.01389 -2.67122 D5 3.09163 0.00048 0.00000 0.00011 -0.00040 3.09123 D6 -1.19560 -0.00331 0.00000 -0.01040 -0.01025 -1.20585 D7 0.90655 -0.00571 0.00000 -0.01166 -0.01138 0.89517 D8 1.36217 -0.00246 0.00000 -0.00484 -0.00523 1.35695 D9 -3.10925 0.00247 0.00000 0.01396 0.01388 -3.09538 D10 -0.00381 -0.00050 0.00000 -0.00119 -0.00117 -0.00498 D11 -1.00713 0.00089 0.00000 -0.00646 -0.00656 -1.01368 D12 2.09832 -0.00207 0.00000 -0.02160 -0.02160 2.07672 D13 0.12041 0.00921 0.00000 0.06040 0.06034 0.18076 D14 -3.05733 0.00624 0.00000 0.04526 0.04530 -3.01203 D15 2.05836 -0.00101 0.00000 -0.02658 -0.02722 2.03115 D16 -1.98613 0.00824 0.00000 0.04113 0.04078 -1.94534 D17 0.02677 0.00272 0.00000 0.00640 0.00609 0.03286 D18 -0.00467 0.00006 0.00000 0.00065 0.00086 -0.00381 D19 2.23402 0.00930 0.00000 0.06836 0.06886 2.30288 D20 -2.03626 0.00378 0.00000 0.03363 0.03416 -2.00210 D21 -2.23344 -0.00938 0.00000 -0.06550 -0.06598 -2.29942 D22 0.00526 -0.00013 0.00000 0.00221 0.00202 0.00728 D23 2.01816 -0.00566 0.00000 -0.03252 -0.03268 1.98548 D24 1.57408 -0.00605 0.00000 -0.03523 -0.03481 1.53927 D25 -2.47041 0.00319 0.00000 0.03248 0.03319 -2.43722 D26 -0.45751 -0.00233 0.00000 -0.00225 -0.00151 -0.45902 D27 -1.56969 -0.00095 0.00000 0.00104 0.00036 -1.56933 D28 3.00038 0.00440 0.00000 0.03611 0.03573 3.03612 D29 -0.34951 -0.00441 0.00000 -0.04771 -0.04706 -0.39656 D30 -2.07990 -0.00268 0.00000 -0.00026 0.00018 -2.07973 D31 3.07437 0.00225 0.00000 0.00703 0.00721 3.08157 D32 -0.98803 0.00363 0.00000 0.00960 0.00960 -0.97844 D33 0.93895 -0.00403 0.00000 -0.01043 -0.00950 0.92945 D34 -3.12345 -0.00265 0.00000 -0.00786 -0.00711 -3.13056 D35 -1.11069 0.00425 0.00000 0.01965 0.01901 -1.09168 D36 1.11010 0.00563 0.00000 0.02223 0.02140 1.13150 D37 -1.96811 -0.00117 0.00000 -0.00215 -0.00194 -1.97004 D38 1.12514 -0.00502 0.00000 -0.01881 -0.01855 1.10660 D39 -0.00319 -0.00006 0.00000 0.00357 0.00379 0.00060 D40 3.09005 -0.00391 0.00000 -0.01309 -0.01282 3.07724 D41 3.10540 -0.00306 0.00000 -0.02153 -0.02142 3.08398 D42 -0.08454 -0.00691 0.00000 -0.03819 -0.03803 -0.12256 D43 -2.08118 -0.00687 0.00000 -0.02638 -0.02605 -2.10723 D44 1.09220 -0.00404 0.00000 -0.00246 -0.00223 1.08998 D45 0.00974 0.00075 0.00000 0.00577 0.00594 0.01569 D46 -3.09507 0.00370 0.00000 0.02075 0.02066 -3.07441 D47 3.10220 -0.00308 0.00000 -0.01059 -0.01019 3.09202 D48 -0.00261 -0.00013 0.00000 0.00438 0.00453 0.00192 Item Value Threshold Converged? Maximum Force 0.020408 0.000450 NO RMS Force 0.006827 0.000300 NO Maximum Displacement 0.099910 0.001800 NO RMS Displacement 0.029429 0.001200 NO Predicted change in Energy=-1.590117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454107 -0.228737 0.225751 2 1 0 -2.540364 -0.164508 0.154377 3 6 0 -0.625771 1.515242 -0.782447 4 1 0 -1.111974 1.447921 -1.771257 5 1 0 -1.082628 2.316975 -0.171877 6 6 0 0.780511 1.518481 -0.754284 7 1 0 1.304764 1.449600 -1.724787 8 1 0 1.234489 2.307881 -0.127408 9 6 0 1.271872 -0.272370 0.231912 10 1 0 2.359568 -0.240361 0.164335 11 6 0 0.609148 -0.213008 1.452394 12 1 0 1.172052 -0.130789 2.390700 13 6 0 -0.790667 -0.180982 1.444091 14 1 0 -1.356675 -0.070827 2.378544 15 1 0 -0.935582 -0.456098 -0.710223 16 1 0 0.713181 -0.408567 -0.701454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090492 0.000000 3 C 2.178087 2.713828 0.000000 4 H 2.629881 2.889340 1.103934 0.000000 5 H 2.603220 2.896410 1.106476 1.820476 0.000000 6 C 3.001126 3.832274 1.406568 2.149585 2.109047 7 H 3.772636 4.574014 2.149251 2.417185 2.977164 8 H 3.713180 4.521241 2.125540 2.991264 2.317561 9 C 2.726335 3.814549 2.797415 3.557360 3.522985 10 H 3.814188 4.900529 3.590374 4.318381 4.301362 11 C 2.400401 3.406850 3.083242 4.014084 3.449808 12 H 3.404895 4.334087 4.001305 5.003097 4.200230 13 C 1.388087 2.173723 2.803897 3.618705 2.989379 14 H 2.160775 2.521272 3.611329 4.425756 3.504475 15 H 1.093896 1.846045 1.996843 2.186823 2.828670 16 H 2.364146 3.373064 2.345292 2.814643 3.306654 6 7 8 9 10 6 C 0.000000 7 H 1.105197 0.000000 8 H 1.105541 1.814718 0.000000 9 C 2.102657 2.606709 2.605418 0.000000 10 H 2.535903 2.745425 2.800795 1.090264 0.000000 11 C 2.810133 3.652755 3.040018 1.390072 2.173434 12 H 3.572719 4.410496 3.505978 2.165727 2.525649 13 C 3.192120 4.134177 3.572857 2.394117 3.400777 14 H 4.111944 5.121746 4.318818 3.399692 4.329195 15 H 2.616464 3.111298 3.562087 2.407120 3.416052 16 H 1.928948 2.202264 2.824957 1.096293 1.867746 11 12 13 14 15 11 C 0.000000 12 H 1.097287 0.000000 13 C 1.400206 2.179645 0.000000 14 H 2.177713 2.529467 1.098044 0.000000 15 H 2.668744 3.763465 2.176639 3.141056 0.000000 16 H 2.165208 3.138334 2.629965 3.726226 1.649471 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 -0.697602 -1.305234 0.489125 2 1 0 -0.843191 -2.385831 0.472249 3 6 0 1.318008 -0.903116 -0.231763 4 1 0 1.920771 -1.544788 0.434274 5 1 0 1.244483 -1.343976 -1.243952 6 6 0 1.608163 0.473189 -0.237113 7 1 0 2.418495 0.820594 0.429320 8 1 0 1.715203 0.925275 -1.240299 9 6 0 -0.128929 1.360484 0.547989 10 1 0 0.181421 2.405247 0.576745 11 6 0 -1.165428 0.923780 -0.268872 12 1 0 -1.703830 1.629337 -0.914125 13 6 0 -1.447655 -0.447254 -0.303388 14 1 0 -2.214534 -0.847165 -0.979901 15 1 0 -0.011766 -0.936704 1.257516 16 1 0 0.373606 0.666919 1.232302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6570509 3.5865899 2.3835691 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 124.7891474709 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= 0.734D+00 DiagD=T ESCF= 97.341863 Diff= 0.930D+02 RMSDP= 0.243D+00. It= 2 PL= 0.138D+00 DiagD=T ESCF= 29.921409 Diff=-0.674D+02 RMSDP= 0.585D-01. It= 3 PL= 0.713D-01 DiagD=T ESCF= 9.205995 Diff=-0.207D+02 RMSDP= 0.351D-01. It= 4 PL= 0.323D-01 DiagD=F ESCF= 2.532858 Diff=-0.667D+01 RMSDP= 0.609D-02. It= 5 PL= 0.786D-02 DiagD=F ESCF= 4.180155 Diff= 0.165D+01 RMSDP= 0.147D-02. It= 6 PL= 0.346D-02 DiagD=F ESCF= 4.166960 Diff=-0.132D-01 RMSDP= 0.134D-02. It= 7 PL= 0.568D-03 DiagD=F ESCF= 4.159193 Diff=-0.777D-02 RMSDP= 0.318D-03. It= 8 PL= 0.430D-03 DiagD=F ESCF= 4.161504 Diff= 0.231D-02 RMSDP= 0.232D-03. It= 9 PL= 0.263D-03 DiagD=F ESCF= 4.161239 Diff=-0.266D-03 RMSDP= 0.475D-03. It= 10 PL= 0.769D-04 DiagD=F ESCF= 4.160534 Diff=-0.704D-03 RMSDP= 0.597D-04. It= 11 PL= 0.710D-04 DiagD=F ESCF= 4.160919 Diff= 0.384D-03 RMSDP= 0.442D-04. It= 12 PL= 0.481D-04 DiagD=F ESCF= 4.160909 Diff=-0.951D-05 RMSDP= 0.862D-04. It= 13 PL= 0.189D-04 DiagD=F ESCF= 4.160886 Diff=-0.235D-04 RMSDP= 0.128D-04. 4-point extrapolation. It= 14 PL= 0.135D-04 DiagD=F ESCF= 4.160897 Diff= 0.118D-04 RMSDP= 0.953D-05. It= 15 PL= 0.112D-04 DiagD=F ESCF= 4.160898 Diff= 0.879D-06 RMSDP= 0.312D-04. It= 16 PL= 0.493D-05 DiagD=F ESCF= 4.160894 Diff=-0.419D-05 RMSDP= 0.924D-06. It= 17 PL= 0.284D-05 DiagD=F ESCF= 4.160896 Diff= 0.227D-05 RMSDP= 0.771D-06. It= 18 PL= 0.858D-06 DiagD=F ESCF= 4.160896 Diff=-0.279D-08 RMSDP= 0.796D-06. It= 19 PL= 0.374D-06 DiagD=F ESCF= 4.160896 Diff=-0.246D-08 RMSDP= 0.328D-06. 3-point extrapolation. It= 20 PL= 0.280D-06 DiagD=F ESCF= 4.160896 Diff= 0.896D-10 RMSDP= 0.246D-06. It= 21 PL= 0.829D-06 DiagD=F ESCF= 4.160896 Diff=-0.270D-08 RMSDP= 0.113D-05. It= 22 PL= 0.273D-06 DiagD=F ESCF= 4.160896 Diff=-0.296D-08 RMSDP= 0.262D-06. It= 23 PL= 0.246D-06 DiagD=F ESCF= 4.160896 Diff= 0.543D-08 RMSDP= 0.204D-06. 3-point extrapolation. It= 24 PL= 0.166D-06 DiagD=F ESCF= 4.160896 Diff=-0.202D-09 RMSDP= 0.386D-06. It= 25 PL= 0.631D-06 DiagD=F ESCF= 4.160896 Diff=-0.209D-09 RMSDP= 0.254D-06. It= 26 PL= 0.228D-06 DiagD=F ESCF= 4.160896 Diff= 0.367D-09 RMSDP= 0.196D-06. It= 27 PL= 0.161D-06 DiagD=F ESCF= 4.160896 Diff=-0.184D-09 RMSDP= 0.431D-06. It= 28 PL= 0.585D-07 DiagD=F ESCF= 4.160896 Diff=-0.559D-09 RMSDP= 0.458D-07. Energy= 0.152913119404 NIter= 29. Dipole moment= 0.346417 -0.069314 -0.034488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003494719 0.017231732 0.012101515 2 1 -0.003063972 0.002277005 0.001311173 3 6 0.019162107 0.044127248 -0.009019067 4 1 -0.003893785 -0.014322577 0.004835401 5 1 -0.007404277 -0.012709827 0.007832491 6 6 -0.025601190 0.034113760 -0.008031907 7 1 0.003619752 -0.014834863 0.005247922 8 1 0.005071474 -0.012695913 0.009014481 9 6 0.003181732 0.021045951 0.012560414 10 1 0.003518948 -0.003033925 0.000979553 11 6 0.009872146 -0.003069253 -0.015038683 12 1 -0.000689065 -0.000509470 0.000811457 13 6 -0.010931395 -0.003910386 -0.015169965 14 1 0.000728683 0.000232374 0.000802698 15 1 -0.009975804 -0.022576232 -0.003774509 16 1 0.012909927 -0.031365623 -0.004462973 ------------------------------------------------------------------- Cartesian Forces: Max 0.044127248 RMS 0.013639223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016611644 RMS 0.005156098 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 --- -0.09048 -0.01391 0.00147 0.00731 0.01078 Eigenvalues --- 0.01130 0.01336 0.01617 0.01762 0.01871 Eigenvalues --- 0.02000 0.02134 0.02490 0.02621 0.03154 Eigenvalues --- 0.03418 0.03786 0.04113 0.04965 0.05320 Eigenvalues --- 0.05674 0.06462 0.07129 0.08181 0.10108 Eigenvalues --- 0.10370 0.13353 0.15709 0.26210 0.28106 Eigenvalues --- 0.29627 0.31094 0.31190 0.33622 0.34039 Eigenvalues --- 0.34564 0.36601 0.37608 0.38027 0.41111 Eigenvalues --- 0.41412 0.744151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00706 0.56165 -0.14698 0.00047 0.00080 R6 R7 R8 R9 R10 1 -0.00409 -0.18599 -0.05799 0.00408 -0.00201 R11 R12 R13 R14 R15 1 -0.00150 0.50635 0.08036 0.00151 -0.14461 R16 R17 R18 R19 A1 1 -0.00181 0.00187 0.10598 0.00242 0.00291 A2 A3 A4 A5 A6 1 0.01131 -0.02869 0.06608 0.04008 -0.04077 A7 A8 A9 A10 A11 1 -0.03653 -0.00970 -0.06679 0.00601 0.01786 A12 A13 A14 A15 A16 1 -0.03015 0.01576 0.04339 -0.10306 -0.05751 A17 A18 A19 A20 A21 1 0.04442 0.01236 0.06044 0.03562 -0.02523 A22 A23 A24 A25 A26 1 -0.00822 -0.03975 0.00145 -0.04902 -0.11060 A27 A28 A29 A30 A31 1 -0.03905 0.09090 0.02292 -0.02827 0.01098 A32 A33 A34 A35 A36 1 0.02711 0.00703 -0.03224 0.01123 0.02496 A37 A38 D1 D2 D3 1 -0.03496 0.15523 0.01234 -0.00333 0.02220 D4 D5 D6 D7 D8 1 -0.01720 -0.04016 -0.05584 -0.03030 -0.06970 D9 D10 D11 D12 D13 1 -0.00565 0.02059 0.05973 0.08598 -0.21492 D14 D15 D16 D17 D18 1 -0.18867 -0.06567 0.02739 -0.03020 -0.01657 D19 D20 D21 D22 D23 1 0.07648 0.01889 -0.09104 0.00202 -0.05557 D24 D25 D26 D27 D28 1 -0.02547 0.06759 0.01000 0.08524 0.15175 D29 D30 D31 D32 D33 1 -0.03914 0.09245 0.01341 0.06015 -0.02469 D34 D35 D36 D37 D38 1 0.02206 0.02052 0.06727 -0.05477 -0.02303 D39 D40 D41 D42 D43 1 -0.02087 0.01087 0.09576 0.12751 0.13370 D44 D45 D46 D47 D48 1 0.02066 -0.02024 -0.04847 0.01397 -0.01425 RFO step: Lambda0=3.713941437D-07 Lambda=-3.35881279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.02710645 RMS(Int)= 0.00069501 Iteration 2 RMS(Cart)= 0.00052296 RMS(Int)= 0.00040926 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00040926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 0.00310 0.00000 0.00386 0.00386 2.06459 R2 4.11599 -0.00593 0.00000 -0.02565 -0.02598 4.09000 R3 2.62311 -0.01301 0.00000 -0.00892 -0.00897 2.61413 R4 2.06716 0.00271 0.00000 0.00398 0.00479 2.07195 R5 2.08613 -0.00174 0.00000 -0.00383 -0.00383 2.08230 R6 2.09094 -0.00183 0.00000 -0.00270 -0.00270 2.08824 R7 2.65803 -0.00851 0.00000 -0.01825 -0.01851 2.63952 R8 3.77349 0.01559 0.00000 0.11844 0.11825 3.89173 R9 4.43196 0.01661 0.00000 0.11027 0.11019 4.54215 R10 2.08852 -0.00197 0.00000 -0.00329 -0.00329 2.08523 R11 2.08917 -0.00187 0.00000 -0.00301 -0.00301 2.08616 R12 3.97345 -0.00492 0.00000 0.00975 0.00948 3.98293 R13 3.64518 0.00845 0.00000 0.08151 0.08195 3.72714 R14 2.06030 0.00336 0.00000 0.00376 0.00376 2.06406 R15 2.62686 -0.01260 0.00000 -0.01077 -0.01075 2.61611 R16 2.07169 0.00389 0.00000 0.00421 0.00474 2.07644 R17 2.07357 0.00030 0.00000 0.00166 0.00166 2.07524 R18 2.64601 0.00946 0.00000 0.00691 0.00687 2.65288 R19 2.07500 0.00033 0.00000 0.00155 0.00155 2.07655 A1 1.87693 0.00213 0.00000 -0.00933 -0.00942 1.86751 A2 2.13119 0.00228 0.00000 0.00194 0.00163 2.13282 A3 2.01353 -0.00425 0.00000 -0.00573 -0.00613 2.00740 A4 1.76906 -0.00708 0.00000 -0.01567 -0.01564 1.75342 A5 2.13128 0.00138 0.00000 -0.00122 -0.00138 2.12990 A6 1.77040 -0.00564 0.00000 -0.03887 -0.03899 1.73141 A7 1.73931 -0.00704 0.00000 -0.04032 -0.03999 1.69932 A8 1.95282 0.00227 0.00000 0.00534 0.00518 1.95801 A9 1.09768 0.00528 0.00000 0.01068 0.01043 1.10811 A10 1.93543 0.00120 0.00000 0.01691 0.01508 1.95051 A11 2.04700 0.00525 0.00000 0.02273 0.02224 2.06925 A12 1.47451 -0.00735 0.00000 -0.03821 -0.03795 1.43656 A13 1.80529 -0.00123 0.00000 -0.01760 -0.01744 1.78785 A14 1.98241 0.00123 0.00000 0.01716 0.01712 1.99954 A15 2.25404 -0.00674 0.00000 -0.04056 -0.04125 2.21279 A16 2.51671 -0.00154 0.00000 -0.01452 -0.01512 2.50159 A17 1.72811 0.00507 0.00000 0.00943 0.00970 1.73781 A18 0.76341 0.00679 0.00000 0.01179 0.01227 0.77568 A19 2.04489 0.00465 0.00000 0.02137 0.02109 2.06598 A20 2.00816 0.00192 0.00000 0.01922 0.01881 2.02697 A21 1.81426 0.00582 0.00000 0.01487 0.01498 1.82924 A22 1.92585 0.00077 0.00000 0.01532 0.01336 1.93921 A23 1.82134 -0.00815 0.00000 -0.04543 -0.04557 1.77577 A24 1.54914 -0.00835 0.00000 -0.04541 -0.04536 1.50378 A25 1.81960 -0.00765 0.00000 -0.04333 -0.04313 1.77647 A26 2.36334 -0.00645 0.00000 -0.04676 -0.04698 2.31636 A27 1.75083 0.00523 0.00000 0.01881 0.01874 1.76957 A28 1.83798 -0.00883 0.00000 -0.02629 -0.02618 1.81180 A29 2.12798 0.00193 0.00000 0.00187 0.00189 2.12987 A30 2.04800 -0.00097 0.00000 -0.00788 -0.00821 2.03978 A31 2.10581 -0.00110 0.00000 0.00448 0.00436 2.11018 A32 2.10530 -0.00129 0.00000 -0.00025 -0.00031 2.10499 A33 2.06280 0.00466 0.00000 0.01239 0.01239 2.07518 A34 2.11321 -0.00354 0.00000 -0.01305 -0.01308 2.10014 A35 2.07400 0.00492 0.00000 0.01158 0.01148 2.08548 A36 2.09905 -0.00133 0.00000 0.00050 0.00050 2.09955 A37 2.10898 -0.00369 0.00000 -0.01282 -0.01283 2.09615 A38 1.79101 -0.00969 0.00000 -0.04688 -0.04642 1.74459 D1 -0.93694 -0.00032 0.00000 -0.01476 -0.01509 -0.95203 D2 1.04917 -0.00268 0.00000 -0.01953 -0.01938 1.02979 D3 -3.13300 -0.00425 0.00000 -0.02009 -0.01975 3.13043 D4 -2.67122 -0.00230 0.00000 -0.01503 -0.01532 -2.68654 D5 3.09123 -0.00004 0.00000 -0.00325 -0.00361 3.08761 D6 -1.20585 -0.00240 0.00000 -0.00801 -0.00790 -1.21375 D7 0.89517 -0.00397 0.00000 -0.00857 -0.00828 0.88689 D8 1.35695 -0.00202 0.00000 -0.00352 -0.00385 1.35310 D9 -3.09538 0.00207 0.00000 0.01667 0.01661 -3.07877 D10 -0.00498 -0.00031 0.00000 -0.00012 -0.00012 -0.00510 D11 -1.01368 0.00032 0.00000 -0.00752 -0.00763 -1.02131 D12 2.07672 -0.00207 0.00000 -0.02432 -0.02436 2.05236 D13 0.18076 0.00780 0.00000 0.06374 0.06372 0.24448 D14 -3.01203 0.00542 0.00000 0.04694 0.04700 -2.96503 D15 2.03115 -0.00191 0.00000 -0.02981 -0.03045 2.00070 D16 -1.94534 0.00653 0.00000 0.03910 0.03879 -1.90655 D17 0.03286 0.00184 0.00000 0.00531 0.00504 0.03789 D18 -0.00381 0.00011 0.00000 0.00163 0.00181 -0.00200 D19 2.30288 0.00855 0.00000 0.07054 0.07105 2.37393 D20 -2.00210 0.00386 0.00000 0.03675 0.03730 -1.96480 D21 -2.29942 -0.00851 0.00000 -0.06637 -0.06685 -2.36627 D22 0.00728 -0.00008 0.00000 0.00253 0.00239 0.00966 D23 1.98548 -0.00476 0.00000 -0.03125 -0.03137 1.95411 D24 1.53927 -0.00488 0.00000 -0.03362 -0.03328 1.50599 D25 -2.43722 0.00356 0.00000 0.03529 0.03595 -2.40127 D26 -0.45902 -0.00113 0.00000 0.00150 0.00220 -0.45682 D27 -1.56933 -0.00084 0.00000 -0.00398 -0.00460 -1.57393 D28 3.03612 0.00400 0.00000 0.02969 0.02926 3.06538 D29 -0.39656 -0.00446 0.00000 -0.05190 -0.05119 -0.44775 D30 -2.07973 -0.00152 0.00000 -0.00169 -0.00137 -2.08110 D31 3.08157 0.00180 0.00000 0.00743 0.00758 3.08915 D32 -0.97844 0.00263 0.00000 0.00711 0.00706 -0.97138 D33 0.92945 -0.00241 0.00000 -0.00261 -0.00185 0.92760 D34 -3.13056 -0.00157 0.00000 -0.00293 -0.00236 -3.13292 D35 -1.09168 0.00317 0.00000 0.01648 0.01600 -1.07567 D36 1.13150 0.00400 0.00000 0.01616 0.01549 1.14699 D37 -1.97004 -0.00064 0.00000 0.00037 0.00055 -1.96949 D38 1.10660 -0.00361 0.00000 -0.01580 -0.01558 1.09102 D39 0.00060 0.00027 0.00000 0.00514 0.00529 0.00589 D40 3.07724 -0.00270 0.00000 -0.01104 -0.01084 3.06640 D41 3.08398 -0.00277 0.00000 -0.02717 -0.02714 3.05684 D42 -0.12256 -0.00574 0.00000 -0.04334 -0.04327 -0.16583 D43 -2.10723 -0.00517 0.00000 -0.02510 -0.02491 -2.13214 D44 1.08998 -0.00236 0.00000 0.00547 0.00560 1.09558 D45 0.01569 0.00075 0.00000 0.00557 0.00570 0.02139 D46 -3.07441 0.00307 0.00000 0.02206 0.02199 -3.05242 D47 3.09202 -0.00215 0.00000 -0.01017 -0.00989 3.08213 D48 0.00192 0.00018 0.00000 0.00631 0.00640 0.00832 Item Value Threshold Converged? Maximum Force 0.016612 0.000450 NO RMS Force 0.005156 0.000300 NO Maximum Displacement 0.097991 0.001800 NO RMS Displacement 0.027117 0.001200 NO Predicted change in Energy=-1.229559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461797 -0.213912 0.211666 2 1 0 -2.549007 -0.127114 0.147842 3 6 0 -0.629288 1.523238 -0.775042 4 1 0 -1.133953 1.430748 -1.750214 5 1 0 -1.106231 2.290041 -0.138123 6 6 0 0.767122 1.528952 -0.743712 7 1 0 1.313397 1.438544 -1.698186 8 1 0 1.235747 2.282737 -0.087280 9 6 0 1.291605 -0.269147 0.222749 10 1 0 2.381873 -0.233765 0.167265 11 6 0 0.615302 -0.205375 1.429013 12 1 0 1.165944 -0.110712 2.374425 13 6 0 -0.787900 -0.164256 1.418739 14 1 0 -1.342164 -0.029029 2.357890 15 1 0 -0.964647 -0.507953 -0.720289 16 1 0 0.751813 -0.443142 -0.718377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092535 0.000000 3 C 2.164337 2.694568 0.000000 4 H 2.580961 2.834066 1.101908 0.000000 5 H 2.553147 2.829491 1.105046 1.827017 0.000000 6 C 2.986369 3.812367 1.396774 2.153318 2.110793 7 H 3.752312 4.558209 2.152532 2.447916 3.002240 8 H 3.687732 4.492998 2.127959 3.017733 2.342541 9 C 2.753978 3.843968 2.810350 3.558871 3.525520 10 H 3.843978 4.932072 3.611384 4.336861 4.316217 11 C 2.407560 3.414729 3.065121 3.980487 3.412725 12 H 3.404878 4.331143 3.976405 4.967723 4.152023 13 C 1.383339 2.172109 2.772268 3.564555 2.923821 14 H 2.157492 2.520001 3.568332 4.364725 3.415236 15 H 1.096429 1.846317 2.059417 2.201811 2.861422 16 H 2.411969 3.427189 2.403602 2.851712 3.355490 6 7 8 9 10 6 C 0.000000 7 H 1.103454 0.000000 8 H 1.103949 1.820359 0.000000 9 C 2.107674 2.570345 2.571255 0.000000 10 H 2.558216 2.723630 2.776901 1.092252 0.000000 11 C 2.784182 3.601274 2.979060 1.384386 2.171080 12 H 3.545467 4.359827 3.434162 2.161157 2.522931 13 C 3.156144 4.086519 3.514401 2.401195 3.408590 14 H 4.061567 5.065326 4.238956 3.399003 4.325414 15 H 2.673678 3.151923 3.609762 2.457036 3.473058 16 H 1.972316 2.194571 2.839523 1.098803 1.866895 11 12 13 14 15 11 C 0.000000 12 H 1.098167 0.000000 13 C 1.403843 2.175709 0.000000 14 H 2.173841 2.509492 1.098862 0.000000 15 H 2.684640 3.778157 2.173662 3.138005 0.000000 16 H 2.164821 3.138063 2.648728 3.744282 1.717684 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 -0.691398 -1.312580 0.491524 2 1 0 -0.829992 -2.395745 0.457176 3 6 0 1.308016 -0.907218 -0.231233 4 1 0 1.877522 -1.558332 0.451347 5 1 0 1.192381 -1.363358 -1.231079 6 6 0 1.596453 0.459367 -0.246271 7 1 0 2.383853 0.836538 0.428529 8 1 0 1.667029 0.930566 -1.242109 9 6 0 -0.125219 1.382031 0.545453 10 1 0 0.179504 2.430814 0.560031 11 6 0 -1.148282 0.925869 -0.268047 12 1 0 -1.683770 1.616301 -0.933275 13 6 0 -1.425342 -0.449926 -0.302694 14 1 0 -2.175338 -0.843595 -1.002714 15 1 0 -0.057177 -0.952031 1.310013 16 1 0 0.360616 0.713581 1.269682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900226 3.6567074 2.4028862 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 124.9187101072 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= 9.567378 Diff= 0.523D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 4.222383 Diff=-0.534D+01 RMSDP= 0.587D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.863165 Diff=-0.359D+00 RMSDP= 0.251D-02. It= 4 PL= 0.155D-02 DiagD=F ESCF= 3.816367 Diff=-0.468D-01 RMSDP= 0.330D-03. It= 5 PL= 0.694D-03 DiagD=F ESCF= 3.828348 Diff= 0.120D-01 RMSDP= 0.204D-03. It= 6 PL= 0.322D-03 DiagD=F ESCF= 3.828122 Diff=-0.226D-03 RMSDP= 0.256D-03. It= 7 PL= 0.862D-04 DiagD=F ESCF= 3.827876 Diff=-0.247D-03 RMSDP= 0.729D-04. It= 8 PL= 0.597D-04 DiagD=F ESCF= 3.827939 Diff= 0.632D-04 RMSDP= 0.550D-04. 3-point extrapolation. It= 9 PL= 0.443D-04 DiagD=F ESCF= 3.827924 Diff=-0.147D-04 RMSDP= 0.156D-03. It= 10 PL= 0.193D-03 DiagD=F ESCF= 3.827919 Diff=-0.530D-05 RMSDP= 0.623D-04. It= 11 PL= 0.514D-04 DiagD=F ESCF= 3.827930 Diff= 0.108D-04 RMSDP= 0.470D-04. It= 12 PL= 0.380D-04 DiagD=F ESCF= 3.827919 Diff=-0.108D-04 RMSDP= 0.140D-03. It= 13 PL= 0.409D-05 DiagD=F ESCF= 3.827864 Diff=-0.551D-04 RMSDP= 0.153D-05. It= 14 PL= 0.180D-05 DiagD=F ESCF= 3.827904 Diff= 0.408D-04 RMSDP= 0.105D-05. It= 15 PL= 0.105D-05 DiagD=F ESCF= 3.827904 Diff=-0.582D-08 RMSDP= 0.155D-05. It= 16 PL= 0.537D-06 DiagD=F ESCF= 3.827904 Diff=-0.854D-08 RMSDP= 0.352D-06. It= 17 PL= 0.331D-06 DiagD=F ESCF= 3.827904 Diff= 0.306D-08 RMSDP= 0.265D-06. 3-point extrapolation. It= 18 PL= 0.221D-06 DiagD=F ESCF= 3.827904 Diff=-0.341D-09 RMSDP= 0.688D-06. It= 19 PL= 0.893D-06 DiagD=F ESCF= 3.827904 Diff=-0.145D-09 RMSDP= 0.306D-06. It= 20 PL= 0.257D-06 DiagD=F ESCF= 3.827904 Diff= 0.291D-09 RMSDP= 0.231D-06. It= 21 PL= 0.180D-06 DiagD=F ESCF= 3.827904 Diff=-0.246D-09 RMSDP= 0.674D-06. It= 22 PL= 0.731D-07 DiagD=F ESCF= 3.827904 Diff=-0.130D-08 RMSDP= 0.171D-07. Energy= 0.140675652904 NIter= 23. Dipole moment= 0.325724 -0.067199 -0.018458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003969929 0.012616440 0.007218032 2 1 -0.001884713 0.002263795 0.001532664 3 6 0.013395028 0.039164843 -0.007420456 4 1 -0.002662979 -0.012305480 0.003598495 5 1 -0.006321280 -0.010688666 0.006335181 6 6 -0.018488579 0.030853005 -0.007599624 7 1 0.002506549 -0.012609282 0.003963122 8 1 0.004052636 -0.010740511 0.007620618 9 6 0.001562974 0.016597844 0.007698372 10 1 0.002233317 -0.002230340 0.001094067 11 6 0.005966561 -0.002977274 -0.010769649 12 1 -0.000519524 -0.000537384 0.000608190 13 6 -0.007069728 -0.003724189 -0.010700214 14 1 0.000556347 0.000315286 0.000538007 15 1 -0.008194366 -0.018709946 -0.001609195 16 1 0.010897827 -0.027288142 -0.002107607 ------------------------------------------------------------------- Cartesian Forces: Max 0.039164843 RMS 0.011246290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013701293 RMS 0.003956656 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 --- -0.08996 -0.01362 0.00148 0.00730 0.01091 Eigenvalues --- 0.01120 0.01342 0.01664 0.01777 0.01865 Eigenvalues --- 0.01996 0.02155 0.02472 0.02615 0.03178 Eigenvalues --- 0.03414 0.03762 0.04099 0.04942 0.05325 Eigenvalues --- 0.05661 0.06430 0.07107 0.08145 0.10088 Eigenvalues --- 0.10355 0.13295 0.15657 0.26150 0.28007 Eigenvalues --- 0.29536 0.31093 0.31189 0.33515 0.34038 Eigenvalues --- 0.34530 0.36587 0.37591 0.38024 0.41102 Eigenvalues --- 0.41412 0.743751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00715 0.56102 -0.14548 -0.00698 0.00058 R6 R7 R8 R9 R10 1 -0.00423 -0.18728 -0.04703 0.00944 -0.00218 R11 R12 R13 R14 R15 1 -0.00168 0.50923 0.08811 0.00159 -0.14317 R16 R17 R18 R19 A1 1 -0.00505 0.00194 0.10820 0.00247 0.00208 A2 A3 A4 A5 A6 1 0.01404 -0.02480 0.06527 0.04089 -0.04065 A7 A8 A9 A10 A11 1 -0.04337 -0.00983 -0.06461 0.00134 0.01856 A12 A13 A14 A15 A16 1 -0.03543 0.01117 0.04623 -0.10115 -0.06052 A17 A18 A19 A20 A21 1 0.03997 0.00792 0.05938 0.03615 -0.02558 A22 A23 A24 A25 A26 1 -0.01305 -0.03949 -0.00327 -0.05298 -0.11192 A27 A28 A29 A30 A31 1 -0.03774 0.08831 0.02371 -0.02460 0.00952 A32 A33 A34 A35 A36 1 0.02674 0.00887 -0.03334 0.01274 0.02466 A37 A38 D1 D2 D3 1 -0.03584 0.15017 0.01145 -0.00587 0.01959 D4 D5 D6 D7 D8 1 -0.01524 -0.04081 -0.05813 -0.03268 -0.06751 D9 D10 D11 D12 D13 1 -0.00461 0.02047 0.05859 0.08366 -0.20973 D14 D15 D16 D17 D18 1 -0.18466 -0.06516 0.03463 -0.02848 -0.01608 D19 D20 D21 D22 D23 1 0.08371 0.02060 -0.09802 0.00177 -0.06134 D24 D25 D26 D27 D28 1 -0.03282 0.06696 0.00386 0.09028 0.15366 D29 D30 D31 D32 D33 1 -0.03818 0.08905 0.01252 0.06055 -0.02493 D34 D35 D36 D37 D38 1 0.02310 0.01916 0.06719 -0.05428 -0.02385 D39 D40 D41 D42 D43 1 -0.02107 0.00935 0.09421 0.12463 0.13262 D44 D45 D46 D47 D48 1 0.02075 -0.01951 -0.04693 0.01369 -0.01373 RFO step: Lambda0=2.595918112D-05 Lambda=-2.55540250D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02513918 RMS(Int)= 0.00061843 Iteration 2 RMS(Cart)= 0.00046217 RMS(Int)= 0.00035796 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00035796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06459 0.00197 0.00000 0.00293 0.00293 2.06752 R2 4.09000 -0.00410 0.00000 -0.02408 -0.02422 4.06578 R3 2.61413 -0.00957 0.00000 -0.00713 -0.00720 2.60693 R4 2.07195 0.00162 0.00000 0.00263 0.00332 2.07527 R5 2.08230 -0.00093 0.00000 -0.00262 -0.00262 2.07968 R6 2.08824 -0.00104 0.00000 -0.00204 -0.00204 2.08620 R7 2.63952 -0.00561 0.00000 -0.01037 -0.01065 2.62887 R8 3.89173 0.01298 0.00000 0.11430 0.11406 4.00580 R9 4.54215 0.01370 0.00000 0.11776 0.11771 4.65986 R10 2.08523 -0.00115 0.00000 -0.00243 -0.00243 2.08279 R11 2.08616 -0.00108 0.00000 -0.00234 -0.00234 2.08382 R12 3.98293 -0.00271 0.00000 0.00132 0.00109 3.98402 R13 3.72714 0.00806 0.00000 0.09315 0.09346 3.82059 R14 2.06406 0.00210 0.00000 0.00289 0.00289 2.06695 R15 2.61611 -0.00901 0.00000 -0.00699 -0.00699 2.60912 R16 2.07644 0.00209 0.00000 0.00243 0.00301 2.07944 R17 2.07524 0.00022 0.00000 0.00147 0.00147 2.07671 R18 2.65288 0.00540 0.00000 0.00260 0.00252 2.65540 R19 2.07655 0.00022 0.00000 0.00131 0.00131 2.07786 A1 1.86751 0.00092 0.00000 -0.01295 -0.01309 1.85442 A2 2.13282 0.00140 0.00000 -0.00056 -0.00085 2.13197 A3 2.00740 -0.00310 0.00000 -0.00409 -0.00439 2.00301 A4 1.75342 -0.00466 0.00000 -0.01144 -0.01142 1.74200 A5 2.12990 0.00105 0.00000 -0.00176 -0.00197 2.12793 A6 1.73141 -0.00453 0.00000 -0.03491 -0.03496 1.69645 A7 1.69932 -0.00530 0.00000 -0.03519 -0.03489 1.66443 A8 1.95801 0.00126 0.00000 0.00168 0.00153 1.95954 A9 1.10811 0.00321 0.00000 0.00566 0.00540 1.11350 A10 1.95051 0.00085 0.00000 0.01603 0.01449 1.96500 A11 2.06925 0.00378 0.00000 0.01705 0.01647 2.08572 A12 1.43656 -0.00548 0.00000 -0.03445 -0.03424 1.40232 A13 1.78785 -0.00112 0.00000 -0.02070 -0.02055 1.76731 A14 1.99954 0.00123 0.00000 0.01592 0.01591 2.01544 A15 2.21279 -0.00551 0.00000 -0.03800 -0.03860 2.17419 A16 2.50159 -0.00158 0.00000 -0.01393 -0.01455 2.48704 A17 1.73781 0.00334 0.00000 0.00641 0.00670 1.74451 A18 0.77568 0.00450 0.00000 0.00754 0.00804 0.78372 A19 2.06598 0.00354 0.00000 0.01528 0.01496 2.08094 A20 2.02697 0.00165 0.00000 0.01626 0.01590 2.04287 A21 1.82924 0.00388 0.00000 0.01324 0.01330 1.84254 A22 1.93921 0.00044 0.00000 0.01577 0.01420 1.95341 A23 1.77577 -0.00644 0.00000 -0.04287 -0.04298 1.73279 A24 1.50378 -0.00641 0.00000 -0.04382 -0.04358 1.46020 A25 1.77647 -0.00585 0.00000 -0.03873 -0.03847 1.73800 A26 2.31636 -0.00553 0.00000 -0.04316 -0.04330 2.27306 A27 1.76957 0.00362 0.00000 0.01556 0.01543 1.78500 A28 1.81180 -0.00603 0.00000 -0.02151 -0.02144 1.79037 A29 2.12987 0.00127 0.00000 -0.00094 -0.00099 2.12888 A30 2.03978 -0.00091 0.00000 -0.00728 -0.00770 2.03208 A31 2.11018 -0.00058 0.00000 0.00503 0.00475 2.11493 A32 2.10499 -0.00093 0.00000 -0.00152 -0.00156 2.10344 A33 2.07518 0.00339 0.00000 0.01043 0.01037 2.08556 A34 2.10014 -0.00261 0.00000 -0.01000 -0.01001 2.09013 A35 2.08548 0.00346 0.00000 0.00846 0.00830 2.09379 A36 2.09955 -0.00090 0.00000 0.00015 0.00016 2.09970 A37 2.09615 -0.00267 0.00000 -0.00967 -0.00966 2.08649 A38 1.74459 -0.00719 0.00000 -0.05181 -0.05133 1.69326 D1 -0.95203 -0.00087 0.00000 -0.02097 -0.02115 -0.97318 D2 1.02979 -0.00218 0.00000 -0.01997 -0.01990 1.00989 D3 3.13043 -0.00317 0.00000 -0.02034 -0.01998 3.11045 D4 -2.68654 -0.00204 0.00000 -0.01496 -0.01526 -2.70180 D5 3.08761 -0.00041 0.00000 -0.00796 -0.00818 3.07943 D6 -1.21375 -0.00172 0.00000 -0.00696 -0.00694 -1.22069 D7 0.88689 -0.00272 0.00000 -0.00733 -0.00702 0.87987 D8 1.35310 -0.00159 0.00000 -0.00195 -0.00230 1.35080 D9 -3.07877 0.00171 0.00000 0.01971 0.01965 -3.05912 D10 -0.00510 -0.00019 0.00000 0.00132 0.00130 -0.00380 D11 -1.02131 -0.00010 0.00000 -0.00670 -0.00683 -1.02814 D12 2.05236 -0.00201 0.00000 -0.02509 -0.02518 2.02718 D13 0.24448 0.00651 0.00000 0.06427 0.06430 0.30878 D14 -2.96503 0.00460 0.00000 0.04588 0.04595 -2.91908 D15 2.00070 -0.00228 0.00000 -0.03074 -0.03131 1.96939 D16 -1.90655 0.00509 0.00000 0.03651 0.03624 -1.87031 D17 0.03789 0.00124 0.00000 0.00569 0.00551 0.04340 D18 -0.00200 0.00013 0.00000 0.00267 0.00282 0.00082 D19 2.37393 0.00750 0.00000 0.06992 0.07037 2.44430 D20 -1.96480 0.00365 0.00000 0.03910 0.03964 -1.92517 D21 -2.36627 -0.00737 0.00000 -0.06420 -0.06461 -2.43088 D22 0.00966 0.00000 0.00000 0.00305 0.00294 0.01260 D23 1.95411 -0.00385 0.00000 -0.02777 -0.02779 1.92632 D24 1.50599 -0.00386 0.00000 -0.03110 -0.03084 1.47515 D25 -2.40127 0.00352 0.00000 0.03615 0.03671 -2.36456 D26 -0.45682 -0.00034 0.00000 0.00533 0.00598 -0.45084 D27 -1.57393 -0.00068 0.00000 -0.00885 -0.00937 -1.58330 D28 3.06538 0.00331 0.00000 0.01964 0.01924 3.08462 D29 -0.44775 -0.00415 0.00000 -0.05482 -0.05411 -0.50186 D30 -2.08110 -0.00084 0.00000 -0.00462 -0.00444 -2.08554 D31 3.08915 0.00148 0.00000 0.00758 0.00772 3.09686 D32 -0.97138 0.00193 0.00000 0.00425 0.00414 -0.96723 D33 0.92760 -0.00119 0.00000 0.00444 0.00509 0.93269 D34 -3.13292 -0.00075 0.00000 0.00111 0.00151 -3.13141 D35 -1.07567 0.00233 0.00000 0.01410 0.01376 -1.06191 D36 1.14699 0.00278 0.00000 0.01077 0.01019 1.15717 D37 -1.96949 -0.00020 0.00000 0.00426 0.00445 -1.96504 D38 1.09102 -0.00244 0.00000 -0.01164 -0.01142 1.07960 D39 0.00589 0.00043 0.00000 0.00700 0.00709 0.01298 D40 3.06640 -0.00181 0.00000 -0.00889 -0.00877 3.05763 D41 3.05684 -0.00258 0.00000 -0.03636 -0.03643 3.02041 D42 -0.16583 -0.00482 0.00000 -0.05226 -0.05229 -0.21813 D43 -2.13214 -0.00383 0.00000 -0.02453 -0.02453 -2.15667 D44 1.09558 -0.00109 0.00000 0.01640 0.01640 1.11198 D45 0.02139 0.00066 0.00000 0.00452 0.00460 0.02599 D46 -3.05242 0.00249 0.00000 0.02249 0.02243 -3.02999 D47 3.08213 -0.00150 0.00000 -0.01092 -0.01074 3.07139 D48 0.00832 0.00033 0.00000 0.00704 0.00708 0.01540 Item Value Threshold Converged? Maximum Force 0.013701 0.000450 NO RMS Force 0.003957 0.000300 NO Maximum Displacement 0.091079 0.001800 NO RMS Displacement 0.025124 0.001200 NO Predicted change in Energy=-9.561984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466355 -0.199941 0.198177 2 1 0 -2.553385 -0.089500 0.141731 3 6 0 -0.634142 1.532845 -0.768217 4 1 0 -1.150886 1.414411 -1.732631 5 1 0 -1.129717 2.266694 -0.108962 6 6 0 0.756520 1.539613 -0.732402 7 1 0 1.319676 1.426731 -1.673086 8 1 0 1.237028 2.259090 -0.048707 9 6 0 1.307040 -0.263145 0.211906 10 1 0 2.399274 -0.224050 0.168858 11 6 0 0.619656 -0.198440 1.407570 12 1 0 1.161505 -0.092458 2.357755 13 6 0 -0.784672 -0.150832 1.396507 14 1 0 -1.329308 0.006911 2.338586 15 1 0 -0.991569 -0.556149 -0.725787 16 1 0 0.787152 -0.481926 -0.732932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094084 0.000000 3 C 2.151521 2.672733 0.000000 4 H 2.536469 2.782442 1.100520 0.000000 5 H 2.508375 2.764295 1.103969 1.833885 0.000000 6 C 2.972069 3.791251 1.391139 2.157390 2.115470 7 H 3.729565 4.537964 2.155795 2.471310 3.025152 8 H 3.662794 4.463112 2.132230 3.041581 2.367524 9 C 2.774149 3.864966 2.820356 3.554831 3.527155 10 H 3.865815 4.954561 3.628554 4.347856 4.328368 11 C 2.411238 3.417953 3.050148 3.949300 3.381872 12 H 3.403082 4.325642 3.954447 4.934477 4.110959 13 C 1.379528 2.169463 2.746536 3.517898 2.868785 14 H 2.154743 2.516710 3.530433 4.311345 3.337206 15 H 1.098188 1.846515 2.119776 2.218609 2.892750 16 H 2.454541 3.475373 2.465891 2.889893 3.408612 6 7 8 9 10 6 C 0.000000 7 H 1.102168 0.000000 8 H 1.102712 1.827091 0.000000 9 C 2.108252 2.531608 2.536630 0.000000 10 H 2.573212 2.698772 2.750298 1.093781 0.000000 11 C 2.760261 3.552696 2.922558 1.380686 2.168434 12 H 3.518059 4.310526 3.365492 2.157540 2.518067 13 C 3.124922 4.042201 3.461740 2.406482 3.413210 14 H 4.016319 5.012636 4.166240 3.397945 4.320115 15 H 2.729117 3.189207 3.653855 2.499745 3.522570 16 H 2.021771 2.193272 2.860720 1.100395 1.865118 11 12 13 14 15 11 C 0.000000 12 H 1.098947 0.000000 13 C 1.405178 2.171407 0.000000 14 H 2.169660 2.492868 1.099556 0.000000 15 H 2.697260 3.789322 2.170535 3.133925 0.000000 16 H 2.165679 3.137542 2.667352 3.761993 1.780283 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 -0.685575 -1.316751 0.493672 2 1 0 -0.816118 -2.401723 0.440649 3 6 0 1.299540 -0.913045 -0.231160 4 1 0 1.838312 -1.567989 0.470209 5 1 0 1.146659 -1.383331 -1.218179 6 6 0 1.585575 0.448166 -0.254755 7 1 0 2.349722 0.849503 0.430651 8 1 0 1.622153 0.935818 -1.243103 9 6 0 -0.119107 1.398508 0.542512 10 1 0 0.180085 2.450573 0.542980 11 6 0 -1.132805 0.927000 -0.267668 12 1 0 -1.662981 1.605674 -0.950309 13 6 0 -1.406889 -0.450764 -0.301860 14 1 0 -2.140219 -0.840012 -1.022788 15 1 0 -0.104190 -0.964988 1.356383 16 1 0 0.342133 0.757790 1.309067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370889 3.7201337 2.4216725 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 125.0541505377 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= 9.310469 Diff= 0.497D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.961205 Diff=-0.535D+01 RMSDP= 0.585D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.602773 Diff=-0.358D+00 RMSDP= 0.248D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.556768 Diff=-0.460D-01 RMSDP= 0.283D-03. It= 5 PL= 0.657D-03 DiagD=F ESCF= 3.568693 Diff= 0.119D-01 RMSDP= 0.160D-03. It= 6 PL= 0.299D-03 DiagD=F ESCF= 3.568545 Diff=-0.148D-03 RMSDP= 0.187D-03. It= 7 PL= 0.552D-04 DiagD=F ESCF= 3.568409 Diff=-0.136D-03 RMSDP= 0.515D-04. It= 8 PL= 0.373D-04 DiagD=F ESCF= 3.568445 Diff= 0.364D-04 RMSDP= 0.387D-04. 3-point extrapolation. It= 9 PL= 0.273D-04 DiagD=F ESCF= 3.568438 Diff=-0.732D-05 RMSDP= 0.939D-04. It= 10 PL= 0.108D-03 DiagD=F ESCF= 3.568434 Diff=-0.373D-05 RMSDP= 0.454D-04. It= 11 PL= 0.327D-04 DiagD=F ESCF= 3.568441 Diff= 0.731D-05 RMSDP= 0.341D-04. It= 12 PL= 0.240D-04 DiagD=F ESCF= 3.568436 Diff=-0.569D-05 RMSDP= 0.947D-04. It= 13 PL= 0.389D-05 DiagD=F ESCF= 3.568410 Diff=-0.257D-04 RMSDP= 0.245D-05. It= 14 PL= 0.250D-05 DiagD=F ESCF= 3.568428 Diff= 0.182D-04 RMSDP= 0.182D-05. It= 15 PL= 0.154D-05 DiagD=F ESCF= 3.568428 Diff=-0.167D-07 RMSDP= 0.343D-05. It= 16 PL= 0.669D-06 DiagD=F ESCF= 3.568428 Diff=-0.382D-07 RMSDP= 0.506D-06. It= 17 PL= 0.363D-06 DiagD=F ESCF= 3.568428 Diff= 0.190D-07 RMSDP= 0.380D-06. 3-point extrapolation. It= 18 PL= 0.283D-06 DiagD=F ESCF= 3.568428 Diff=-0.702D-09 RMSDP= 0.104D-05. It= 19 PL= 0.119D-05 DiagD=F ESCF= 3.568428 Diff=-0.282D-09 RMSDP= 0.435D-06. It= 20 PL= 0.323D-06 DiagD=F ESCF= 3.568428 Diff= 0.559D-09 RMSDP= 0.327D-06. It= 21 PL= 0.217D-06 DiagD=F ESCF= 3.568428 Diff=-0.517D-09 RMSDP= 0.777D-06. It= 22 PL= 0.789D-07 DiagD=F ESCF= 3.568428 Diff=-0.181D-08 RMSDP= 0.561D-07. Energy= 0.131139885173 NIter= 23. Dipole moment= 0.303140 -0.063250 -0.002458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003201251 0.008887959 0.002523202 2 1 -0.001136116 0.002097913 0.001567293 3 6 0.009478029 0.033186549 -0.005570378 4 1 -0.001580957 -0.010038757 0.002582682 5 1 -0.005146738 -0.008590746 0.004723867 6 6 -0.013528357 0.026314266 -0.006474458 7 1 0.001575478 -0.010165787 0.002900374 8 1 0.003057771 -0.008693910 0.006040242 9 6 0.000761467 0.012896826 0.003374473 10 1 0.001388545 -0.001479138 0.001105186 11 6 0.003238389 -0.002794785 -0.006825501 12 1 -0.000349405 -0.000505766 0.000450948 13 6 -0.003743897 -0.003281265 -0.006063402 14 1 0.000383647 0.000325475 0.000365770 15 1 -0.006574564 -0.014918875 -0.000341867 16 1 0.008975458 -0.023239959 -0.000358432 ------------------------------------------------------------------- Cartesian Forces: Max 0.033186549 RMS 0.009024599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011110065 RMS 0.002965481 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 --- -0.08932 -0.01355 0.00148 0.00726 0.01082 Eigenvalues --- 0.01105 0.01335 0.01647 0.01790 0.01857 Eigenvalues --- 0.01992 0.02180 0.02453 0.02604 0.03205 Eigenvalues --- 0.03414 0.03741 0.04085 0.04917 0.05279 Eigenvalues --- 0.05645 0.06391 0.07083 0.08112 0.10080 Eigenvalues --- 0.10335 0.13236 0.15602 0.26091 0.27888 Eigenvalues --- 0.29478 0.31091 0.31188 0.33398 0.34037 Eigenvalues --- 0.34457 0.36569 0.37567 0.38021 0.41091 Eigenvalues --- 0.41404 0.743041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00721 0.56047 -0.14464 -0.01360 0.00044 R6 R7 R8 R9 R10 1 -0.00433 -0.18759 -0.03861 0.01327 -0.00229 R11 R12 R13 R14 R15 1 -0.00182 0.51077 0.09487 0.00165 -0.14204 R16 R17 R18 R19 A1 1 -0.00851 0.00198 0.11014 0.00252 0.00184 A2 A3 A4 A5 A6 1 0.01662 -0.02135 0.06467 0.04207 -0.04004 A7 A8 A9 A10 A11 1 -0.04888 -0.00990 -0.06238 -0.00359 0.01862 A12 A13 A14 A15 A16 1 -0.03927 0.00659 0.04816 -0.09853 -0.06265 A17 A18 A19 A20 A21 1 0.03576 0.00345 0.05744 0.03623 -0.02584 A22 A23 A24 A25 A26 1 -0.01758 -0.03834 -0.00706 -0.05616 -0.11134 A27 A28 A29 A30 A31 1 -0.03643 0.08650 0.02455 -0.02045 0.00852 A32 A33 A34 A35 A36 1 0.02637 0.01040 -0.03412 0.01404 0.02439 A37 A38 D1 D2 D3 1 -0.03650 0.14538 0.01060 -0.00812 0.01722 D4 D5 D6 D7 D8 1 -0.01280 -0.04157 -0.06030 -0.03495 -0.06497 D9 D10 D11 D12 D13 1 -0.00359 0.02056 0.05807 0.08221 -0.20650 D14 D15 D16 D17 D18 1 -0.18235 -0.06412 0.04077 -0.02702 -0.01554 D19 D20 D21 D22 D23 1 0.08935 0.02156 -0.10346 0.00143 -0.06636 D24 D25 D26 D27 D28 1 -0.03893 0.06596 -0.00182 0.09476 0.15420 D29 D30 D31 D32 D33 1 -0.03620 0.08633 0.01132 0.06075 -0.02522 D34 D35 D36 D37 D38 1 0.02421 0.01743 0.06686 -0.05386 -0.02427 D39 D40 D41 D42 D43 1 -0.02097 0.00862 0.09291 0.12250 0.13251 D44 D45 D46 D47 D48 1 0.02147 -0.01903 -0.04599 0.01371 -0.01325 RFO step: Lambda0=3.547842674D-05 Lambda=-1.89072488D-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)= 0.02290763 RMS(Int)= 0.00057357 Iteration 2 RMS(Cart)= 0.00043310 RMS(Int)= 0.00031736 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06752 0.00126 0.00000 0.00219 0.00219 2.06971 R2 4.06578 -0.00265 0.00000 -0.02627 -0.02626 4.03953 R3 2.60693 -0.00548 0.00000 0.00045 0.00039 2.60732 R4 2.07527 0.00086 0.00000 0.00161 0.00227 2.07755 R5 2.07968 -0.00044 0.00000 -0.00138 -0.00138 2.07830 R6 2.08620 -0.00058 0.00000 -0.00148 -0.00148 2.08472 R7 2.62887 -0.00410 0.00000 -0.00827 -0.00854 2.62033 R8 4.00580 0.01040 0.00000 0.11335 0.11304 4.11883 R9 4.65986 0.01111 0.00000 0.12269 0.12265 4.78251 R10 2.08279 -0.00063 0.00000 -0.00164 -0.00164 2.08115 R11 2.08382 -0.00059 0.00000 -0.00170 -0.00170 2.08212 R12 3.98402 -0.00118 0.00000 0.00704 0.00688 3.99090 R13 3.82059 0.00723 0.00000 0.10214 0.10233 3.92292 R14 2.06695 0.00129 0.00000 0.00211 0.00211 2.06905 R15 2.60912 -0.00559 0.00000 -0.00274 -0.00277 2.60635 R16 2.07944 0.00087 0.00000 0.00013 0.00064 2.08009 R17 2.07671 0.00017 0.00000 0.00126 0.00126 2.07797 R18 2.65540 0.00278 0.00000 -0.00104 -0.00113 2.65428 R19 2.07786 0.00017 0.00000 0.00095 0.00095 2.07881 A1 1.85442 0.00021 0.00000 -0.01624 -0.01642 1.83800 A2 2.13197 0.00078 0.00000 -0.00389 -0.00418 2.12779 A3 2.00301 -0.00217 0.00000 -0.00200 -0.00232 2.00069 A4 1.74200 -0.00294 0.00000 -0.00626 -0.00624 1.73576 A5 2.12793 0.00073 0.00000 -0.00272 -0.00307 2.12486 A6 1.69645 -0.00349 0.00000 -0.03204 -0.03207 1.66438 A7 1.66443 -0.00383 0.00000 -0.02904 -0.02871 1.63572 A8 1.95954 0.00067 0.00000 -0.00006 -0.00026 1.95928 A9 1.11350 0.00184 0.00000 0.00075 0.00047 1.11397 A10 1.96500 0.00058 0.00000 0.01379 0.01253 1.97753 A11 2.08572 0.00251 0.00000 0.01119 0.01061 2.09633 A12 1.40232 -0.00399 0.00000 -0.03147 -0.03133 1.37099 A13 1.76731 -0.00100 0.00000 -0.02114 -0.02105 1.74626 A14 2.01544 0.00112 0.00000 0.01556 0.01560 2.03105 A15 2.17419 -0.00431 0.00000 -0.03396 -0.03455 2.13964 A16 2.48704 -0.00146 0.00000 -0.01375 -0.01431 2.47273 A17 1.74451 0.00218 0.00000 0.00437 0.00470 1.74921 A18 0.78372 0.00296 0.00000 0.00423 0.00479 0.78851 A19 2.08094 0.00242 0.00000 0.01037 0.01003 2.09098 A20 2.04287 0.00130 0.00000 0.01388 0.01360 2.05648 A21 1.84254 0.00267 0.00000 0.01167 0.01172 1.85425 A22 1.95341 0.00029 0.00000 0.01501 0.01377 1.96718 A23 1.73279 -0.00490 0.00000 -0.03906 -0.03914 1.69365 A24 1.46020 -0.00477 0.00000 -0.03930 -0.03903 1.42116 A25 1.73800 -0.00434 0.00000 -0.03456 -0.03434 1.70365 A26 2.27306 -0.00455 0.00000 -0.04147 -0.04156 2.23150 A27 1.78500 0.00245 0.00000 0.01060 0.01038 1.79537 A28 1.79037 -0.00396 0.00000 -0.01699 -0.01692 1.77345 A29 2.12888 0.00068 0.00000 -0.00286 -0.00294 2.12594 A30 2.03208 -0.00084 0.00000 -0.00534 -0.00564 2.02644 A31 2.11493 -0.00014 0.00000 0.00336 0.00292 2.11785 A32 2.10344 -0.00062 0.00000 -0.00217 -0.00217 2.10127 A33 2.08556 0.00230 0.00000 0.00781 0.00769 2.09324 A34 2.09013 -0.00182 0.00000 -0.00703 -0.00701 2.08312 A35 2.09379 0.00218 0.00000 0.00586 0.00569 2.09948 A36 2.09970 -0.00051 0.00000 -0.00123 -0.00123 2.09848 A37 2.08649 -0.00178 0.00000 -0.00607 -0.00606 2.08043 A38 1.69326 -0.00526 0.00000 -0.05023 -0.04984 1.64342 D1 -0.97318 -0.00111 0.00000 -0.02586 -0.02597 -0.99915 D2 1.00989 -0.00175 0.00000 -0.02204 -0.02204 0.98785 D3 3.11045 -0.00227 0.00000 -0.01978 -0.01946 3.09099 D4 -2.70180 -0.00175 0.00000 -0.01763 -0.01793 -2.71973 D5 3.07943 -0.00061 0.00000 -0.01108 -0.01119 3.06824 D6 -1.22069 -0.00125 0.00000 -0.00726 -0.00726 -1.22795 D7 0.87987 -0.00177 0.00000 -0.00500 -0.00467 0.87520 D8 1.35080 -0.00125 0.00000 -0.00285 -0.00315 1.34766 D9 -3.05912 0.00143 0.00000 0.02057 0.02050 -3.03863 D10 -0.00380 -0.00013 0.00000 0.00085 0.00082 -0.00298 D11 -1.02814 -0.00022 0.00000 -0.00719 -0.00734 -1.03548 D12 2.02718 -0.00179 0.00000 -0.02691 -0.02702 2.00017 D13 0.30878 0.00533 0.00000 0.06822 0.06827 0.37705 D14 -2.91908 0.00377 0.00000 0.04850 0.04859 -2.87048 D15 1.96939 -0.00226 0.00000 -0.03194 -0.03246 1.93693 D16 -1.87031 0.00375 0.00000 0.03162 0.03134 -1.83897 D17 0.04340 0.00078 0.00000 0.00356 0.00338 0.04678 D18 0.00082 0.00016 0.00000 0.00329 0.00339 0.00421 D19 2.44430 0.00616 0.00000 0.06684 0.06719 2.51149 D20 -1.92517 0.00320 0.00000 0.03879 0.03923 -1.88594 D21 -2.43088 -0.00597 0.00000 -0.05926 -0.05958 -2.49047 D22 0.01260 0.00004 0.00000 0.00430 0.00421 0.01681 D23 1.92632 -0.00293 0.00000 -0.02376 -0.02375 1.90257 D24 1.47515 -0.00294 0.00000 -0.02930 -0.02906 1.44608 D25 -2.36456 0.00307 0.00000 0.03426 0.03474 -2.32982 D26 -0.45084 0.00010 0.00000 0.00620 0.00677 -0.44406 D27 -1.58330 -0.00071 0.00000 -0.01351 -0.01394 -1.59724 D28 3.08462 0.00241 0.00000 0.01229 0.01192 3.09654 D29 -0.50186 -0.00360 0.00000 -0.05496 -0.05426 -0.55612 D30 -2.08554 -0.00058 0.00000 -0.00891 -0.00872 -2.09426 D31 3.09686 0.00114 0.00000 0.00996 0.01001 3.10688 D32 -0.96723 0.00124 0.00000 0.00397 0.00382 -0.96342 D33 0.93269 -0.00039 0.00000 0.01141 0.01191 0.94459 D34 -3.13141 -0.00029 0.00000 0.00542 0.00571 -3.12570 D35 -1.06191 0.00169 0.00000 0.01465 0.01438 -1.04754 D36 1.15717 0.00179 0.00000 0.00867 0.00818 1.16535 D37 -1.96504 0.00002 0.00000 0.00485 0.00506 -1.95999 D38 1.07960 -0.00171 0.00000 -0.01199 -0.01176 1.06784 D39 0.01298 0.00045 0.00000 0.00383 0.00385 0.01683 D40 3.05763 -0.00129 0.00000 -0.01302 -0.01298 3.04465 D41 3.02041 -0.00236 0.00000 -0.04085 -0.04097 2.97944 D42 -0.21813 -0.00410 0.00000 -0.05769 -0.05779 -0.27592 D43 -2.15667 -0.00268 0.00000 -0.01863 -0.01881 -2.17548 D44 1.11198 -0.00013 0.00000 0.02354 0.02343 1.13540 D45 0.02599 0.00050 0.00000 0.00366 0.00370 0.02969 D46 -3.02999 0.00199 0.00000 0.02299 0.02294 -3.00705 D47 3.07139 -0.00116 0.00000 -0.01279 -0.01269 3.05869 D48 0.01540 0.00034 0.00000 0.00654 0.00655 0.02196 Item Value Threshold Converged? Maximum Force 0.011110 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.087104 0.001800 NO RMS Displacement 0.022874 0.001200 NO Predicted change in Energy=-7.243180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467601 -0.185159 0.183134 2 1 0 -2.553331 -0.049582 0.134480 3 6 0 -0.639933 1.544295 -0.762062 4 1 0 -1.164160 1.399749 -1.718009 5 1 0 -1.152932 2.248251 -0.085084 6 6 0 0.746115 1.551543 -0.722941 7 1 0 1.320678 1.416090 -1.652667 8 1 0 1.237111 2.239191 -0.015795 9 6 0 1.320361 -0.258034 0.202136 10 1 0 2.413826 -0.211483 0.171064 11 6 0 0.623579 -0.195477 1.390764 12 1 0 1.159145 -0.080221 2.344199 13 6 0 -0.779894 -0.141049 1.378452 14 1 0 -1.318356 0.036972 2.321051 15 1 0 -1.016610 -0.602243 -0.728628 16 1 0 0.819817 -0.522985 -0.741727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095242 0.000000 3 C 2.137625 2.646757 0.000000 4 H 2.493663 2.731679 1.099792 0.000000 5 H 2.468288 2.699882 1.103187 1.840252 0.000000 6 C 2.955951 3.766313 1.386619 2.159248 2.121000 7 H 3.702522 4.511101 2.157223 2.485751 3.044430 8 H 3.637652 4.430408 2.136139 3.060767 2.391064 9 C 2.788979 3.879886 2.832105 3.550780 3.532865 10 H 3.881536 4.969929 3.644026 4.355072 4.340238 11 C 2.414852 3.419399 3.042684 3.924949 3.362428 12 H 3.403088 4.320448 3.940125 4.908114 4.082755 13 C 1.379736 2.168158 2.727961 3.479912 2.826632 14 H 2.154601 2.512718 3.498266 4.265553 3.272095 15 H 1.099391 1.847133 2.179593 2.237994 2.925414 16 H 2.490337 3.517097 2.530796 2.930222 3.464487 6 7 8 9 10 6 C 0.000000 7 H 1.101300 0.000000 8 H 1.101812 1.834074 0.000000 9 C 2.111893 2.498596 2.508097 0.000000 10 H 2.586265 2.677678 2.724954 1.094897 0.000000 11 C 2.744966 3.513625 2.877922 1.379222 2.166312 12 H 3.498655 4.270828 3.309882 2.155468 2.512761 13 C 3.099907 4.003095 3.417276 2.410078 3.415054 14 H 3.977669 4.965572 4.103782 3.397007 4.314320 15 H 2.783168 3.223419 3.696097 2.538943 3.567917 16 H 2.075922 2.200156 2.886300 1.100736 1.863085 11 12 13 14 15 11 C 0.000000 12 H 1.099615 0.000000 13 C 1.404582 2.167081 0.000000 14 H 2.165774 2.480378 1.100057 0.000000 15 H 2.710627 3.801141 2.169912 3.130525 0.000000 16 H 2.166399 3.135940 2.683302 3.777028 1.838183 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 -0.655925 -1.328905 0.496176 2 1 0 -0.760132 -2.416737 0.423251 3 6 0 1.307802 -0.899996 -0.231321 4 1 0 1.828246 -1.546197 0.490554 5 1 0 1.131346 -1.387269 -1.205205 6 6 0 1.570779 0.461105 -0.262309 7 1 0 2.305396 0.892707 0.435487 8 1 0 1.569969 0.962912 -1.243217 9 6 0 -0.136656 1.410969 0.539262 10 1 0 0.142937 2.469439 0.522947 11 6 0 -1.137090 0.910833 -0.267739 12 1 0 -1.671583 1.571617 -0.965475 13 6 0 -1.385343 -0.471228 -0.301328 14 1 0 -2.095562 -0.871117 -1.040113 15 1 0 -0.136417 -0.977888 1.399259 16 1 0 0.304400 0.805863 1.346068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4936410 3.7693141 2.4360175 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 125.1338155246 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= 9.126642 Diff= 0.479D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.765473 Diff=-0.536D+01 RMSDP= 0.586D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.406086 Diff=-0.359D+00 RMSDP= 0.247D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.360060 Diff=-0.460D-01 RMSDP= 0.263D-03. It= 5 PL= 0.650D-03 DiagD=F ESCF= 3.372025 Diff= 0.120D-01 RMSDP= 0.137D-03. It= 6 PL= 0.295D-03 DiagD=F ESCF= 3.371910 Diff=-0.115D-03 RMSDP= 0.147D-03. It= 7 PL= 0.457D-04 DiagD=F ESCF= 3.371821 Diff=-0.884D-04 RMSDP= 0.365D-04. It= 8 PL= 0.255D-04 DiagD=F ESCF= 3.371848 Diff= 0.265D-04 RMSDP= 0.272D-04. 3-point extrapolation. It= 9 PL= 0.182D-04 DiagD=F ESCF= 3.371844 Diff=-0.365D-05 RMSDP= 0.528D-04. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.371841 Diff=-0.341D-05 RMSDP= 0.345D-04. It= 11 PL= 0.235D-04 DiagD=F ESCF= 3.371847 Diff= 0.622D-05 RMSDP= 0.258D-04. It= 12 PL= 0.171D-04 DiagD=F ESCF= 3.371844 Diff=-0.326D-05 RMSDP= 0.585D-04. It= 13 PL= 0.453D-05 DiagD=F ESCF= 3.371833 Diff=-0.104D-04 RMSDP= 0.492D-05. 4-point extrapolation. It= 14 PL= 0.300D-05 DiagD=F ESCF= 3.371839 Diff= 0.630D-05 RMSDP= 0.372D-05. It= 15 PL= 0.461D-05 DiagD=F ESCF= 3.371839 Diff= 0.524D-07 RMSDP= 0.173D-04. It= 16 PL= 0.300D-05 DiagD=F ESCF= 3.371838 Diff=-0.109D-05 RMSDP= 0.260D-05. It= 17 PL= 0.181D-05 DiagD=F ESCF= 3.371839 Diff= 0.927D-06 RMSDP= 0.194D-05. 3-point extrapolation. It= 18 PL= 0.118D-05 DiagD=F ESCF= 3.371839 Diff=-0.187D-07 RMSDP= 0.427D-05. It= 19 PL= 0.447D-05 DiagD=F ESCF= 3.371839 Diff=-0.123D-07 RMSDP= 0.235D-05. It= 20 PL= 0.146D-05 DiagD=F ESCF= 3.371839 Diff= 0.233D-07 RMSDP= 0.176D-05. It= 21 PL= 0.108D-05 DiagD=F ESCF= 3.371839 Diff=-0.153D-07 RMSDP= 0.425D-05. It= 22 PL= 0.254D-06 DiagD=F ESCF= 3.371839 Diff=-0.542D-07 RMSDP= 0.279D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.371839 Diff= 0.347D-07 RMSDP= 0.211D-06. 3-point extrapolation. It= 24 PL= 0.948D-07 DiagD=F ESCF= 3.371839 Diff=-0.212D-09 RMSDP= 0.452D-06. It= 25 PL= 0.377D-06 DiagD=F ESCF= 3.371839 Diff=-0.152D-09 RMSDP= 0.257D-06. It= 26 PL= 0.118D-06 DiagD=F ESCF= 3.371839 Diff= 0.284D-09 RMSDP= 0.192D-06. It= 27 PL= 0.105D-06 DiagD=F ESCF= 3.371839 Diff=-0.189D-09 RMSDP= 0.420D-06. It= 28 PL= 0.523D-07 DiagD=F ESCF= 3.371839 Diff=-0.536D-09 RMSDP= 0.426D-07. Energy= 0.123915238615 NIter= 29. Dipole moment= 0.281824 -0.056270 0.011595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003490848 0.005868029 0.001362419 2 1 -0.000636403 0.001836504 0.001502665 3 6 0.005162267 0.026502708 -0.003828843 4 1 -0.000766819 -0.007674384 0.001716784 5 1 -0.003984783 -0.006473105 0.003234468 6 6 -0.008484511 0.021084119 -0.004969938 7 1 0.000925163 -0.007815527 0.002090975 8 1 0.002243590 -0.006755473 0.004498236 9 6 0.000037387 0.010010952 0.000972689 10 1 0.000824091 -0.000881505 0.001018367 11 6 0.001828855 -0.002368038 -0.004425179 12 1 -0.000203420 -0.000472569 0.000309460 13 6 -0.002776927 -0.002777625 -0.004585493 14 1 0.000235319 0.000269103 0.000192350 15 1 -0.005082518 -0.011157796 0.000416401 16 1 0.007187860 -0.019195391 0.000494640 ------------------------------------------------------------------- Cartesian Forces: Max 0.026502708 RMS 0.006993117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008881928 RMS 0.002208289 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 --- -0.08866 -0.01353 0.00146 0.00715 0.01090 Eigenvalues --- 0.01114 0.01336 0.01672 0.01791 0.01852 Eigenvalues --- 0.01984 0.02152 0.02433 0.02591 0.03217 Eigenvalues --- 0.03415 0.03721 0.04070 0.04888 0.05248 Eigenvalues --- 0.05625 0.06357 0.07057 0.08077 0.10055 Eigenvalues --- 0.10309 0.13180 0.15533 0.26005 0.27753 Eigenvalues --- 0.29375 0.31088 0.31187 0.33250 0.34036 Eigenvalues --- 0.34376 0.36551 0.37544 0.38017 0.41078 Eigenvalues --- 0.41395 0.742271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00724 0.55902 -0.14309 -0.01993 0.00040 R6 R7 R8 R9 R10 1 -0.00436 -0.18794 -0.03010 0.01719 -0.00233 R11 R12 R13 R14 R15 1 -0.00189 0.51255 0.10200 0.00169 -0.14106 R16 R17 R18 R19 A1 1 -0.01217 0.00202 0.11164 0.00255 0.00190 A2 A3 A4 A5 A6 1 0.01901 -0.01775 0.06436 0.04390 -0.03947 A7 A8 A9 A10 A11 1 -0.05380 -0.00963 -0.06000 -0.00843 0.01827 A12 A13 A14 A15 A16 1 -0.04250 0.00223 0.04979 -0.09548 -0.06445 A17 A18 A19 A20 A21 1 0.03163 -0.00105 0.05536 0.03609 -0.02599 A22 A23 A24 A25 A26 1 -0.02165 -0.03710 -0.01026 -0.05896 -0.11020 A27 A28 A29 A30 A31 1 -0.03500 0.08503 0.02543 -0.01656 0.00785 A32 A33 A34 A35 A36 1 0.02610 0.01153 -0.03461 0.01526 0.02401 A37 A38 D1 D2 D3 1 -0.03696 0.14137 0.00971 -0.01032 0.01508 D4 D5 D6 D7 D8 1 -0.01059 -0.04241 -0.06244 -0.03705 -0.06271 D9 D10 D11 D12 D13 1 -0.00255 0.02059 0.05789 0.08103 -0.20315 D14 D15 D16 D17 D18 1 -0.18001 -0.06290 0.04638 -0.02565 -0.01496 D19 D20 D21 D22 D23 1 0.09432 0.02229 -0.10803 0.00125 -0.07078 D24 D25 D26 D27 D28 1 -0.04459 0.06469 -0.00733 0.09854 0.15420 D29 D30 D31 D32 D33 1 -0.03403 0.08357 0.01052 0.06115 -0.02517 D34 D35 D36 D37 D38 1 0.02546 0.01608 0.06670 -0.05365 -0.02505 D39 D40 D41 D42 D43 1 -0.02089 0.00771 0.09204 0.12064 0.13321 D44 D45 D46 D47 D48 1 0.02243 -0.01836 -0.04491 0.01386 -0.01268 RFO step: Lambda0=3.371677680D-05 Lambda=-1.45140535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.02599423 RMS(Int)= 0.00079186 Iteration 2 RMS(Cart)= 0.00054828 RMS(Int)= 0.00049969 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00049969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06971 0.00079 0.00000 0.00109 0.00109 2.07080 R2 4.03953 -0.00153 0.00000 0.08555 0.08537 4.12490 R3 2.60732 -0.00451 0.00000 -0.00935 -0.00939 2.59793 R4 2.07755 0.00032 0.00000 -0.00749 -0.00697 2.07058 R5 2.07830 -0.00012 0.00000 -0.00161 -0.00161 2.07669 R6 2.08472 -0.00029 0.00000 -0.00182 -0.00182 2.08290 R7 2.62033 -0.00201 0.00000 -0.00025 -0.00080 2.61954 R8 4.11883 0.00783 0.00000 -0.02239 -0.02234 4.09650 R9 4.78251 0.00888 0.00000 0.09221 0.09213 4.87464 R10 2.08115 -0.00032 0.00000 0.00003 0.00003 2.08119 R11 2.08212 -0.00033 0.00000 -0.00055 -0.00055 2.08157 R12 3.99090 -0.00062 0.00000 -0.11178 -0.11192 3.87898 R13 3.92292 0.00614 0.00000 0.08337 0.08309 4.00602 R14 2.06905 0.00076 0.00000 0.00298 0.00298 2.07204 R15 2.60635 -0.00367 0.00000 0.01013 0.01021 2.61656 R16 2.08009 0.00022 0.00000 0.00709 0.00841 2.08850 R17 2.07797 0.00012 0.00000 0.00048 0.00048 2.07845 R18 2.65428 0.00147 0.00000 -0.00249 -0.00246 2.65181 R19 2.07881 0.00009 0.00000 0.00053 0.00053 2.07933 A1 1.83800 -0.00023 0.00000 0.00973 0.00966 1.84765 A2 2.12779 0.00030 0.00000 0.00414 0.00407 2.13185 A3 2.00069 -0.00149 0.00000 0.00158 0.00091 2.00160 A4 1.73576 -0.00164 0.00000 -0.01132 -0.01123 1.72453 A5 2.12486 0.00057 0.00000 0.00683 0.00625 2.13111 A6 1.66438 -0.00243 0.00000 -0.00026 -0.00015 1.66423 A7 1.63572 -0.00258 0.00000 -0.01801 -0.01778 1.61794 A8 1.95928 0.00014 0.00000 -0.01715 -0.01738 1.94190 A9 1.11397 0.00087 0.00000 -0.00453 -0.00476 1.10921 A10 1.97753 0.00036 0.00000 0.00922 0.00893 1.98646 A11 2.09633 0.00155 0.00000 0.00583 0.00508 2.10141 A12 1.37099 -0.00271 0.00000 -0.00904 -0.00881 1.36218 A13 1.74626 -0.00086 0.00000 -0.02642 -0.02573 1.72053 A14 2.03105 0.00095 0.00000 0.00726 0.00759 2.03864 A15 2.13964 -0.00319 0.00000 -0.02513 -0.02557 2.11407 A16 2.47273 -0.00118 0.00000 0.00377 0.00279 2.47552 A17 1.74921 0.00128 0.00000 -0.00071 -0.00069 1.74852 A18 0.78851 0.00182 0.00000 -0.00204 -0.00136 0.78715 A19 2.09098 0.00167 0.00000 0.00231 0.00232 2.09330 A20 2.05648 0.00096 0.00000 0.00794 0.00789 2.06437 A21 1.85425 0.00164 0.00000 0.01799 0.01750 1.87176 A22 1.96718 0.00015 0.00000 0.00444 0.00417 1.97135 A23 1.69365 -0.00357 0.00000 -0.03376 -0.03399 1.65966 A24 1.42116 -0.00339 0.00000 -0.03277 -0.03181 1.38936 A25 1.70365 -0.00303 0.00000 -0.01066 -0.01002 1.69363 A26 2.23150 -0.00342 0.00000 -0.00559 -0.00671 2.22479 A27 1.79537 0.00144 0.00000 0.00296 0.00263 1.79800 A28 1.77345 -0.00249 0.00000 0.00111 0.00100 1.77444 A29 2.12594 0.00041 0.00000 -0.01431 -0.01480 2.11114 A30 2.02644 -0.00065 0.00000 -0.01190 -0.01325 2.01319 A31 2.11785 -0.00012 0.00000 0.01144 0.00901 2.12686 A32 2.10127 -0.00042 0.00000 -0.00579 -0.00569 2.09558 A33 2.09324 0.00150 0.00000 0.00771 0.00756 2.10080 A34 2.08312 -0.00119 0.00000 -0.00209 -0.00203 2.08109 A35 2.09948 0.00148 0.00000 -0.00445 -0.00474 2.09474 A36 2.09848 -0.00039 0.00000 0.00456 0.00467 2.10315 A37 2.08043 -0.00120 0.00000 -0.00072 -0.00055 2.07988 A38 1.64342 -0.00386 0.00000 -0.08269 -0.08202 1.56140 D1 -0.99915 -0.00117 0.00000 -0.01887 -0.01902 -1.01817 D2 0.98785 -0.00142 0.00000 -0.01194 -0.01228 0.97556 D3 3.09099 -0.00163 0.00000 -0.01844 -0.01780 3.07319 D4 -2.71973 -0.00139 0.00000 0.01054 0.00975 -2.70999 D5 3.06824 -0.00064 0.00000 -0.02223 -0.02225 3.04599 D6 -1.22795 -0.00089 0.00000 -0.01530 -0.01552 -1.24347 D7 0.87520 -0.00110 0.00000 -0.02180 -0.02103 0.85416 D8 1.34766 -0.00087 0.00000 0.00718 0.00651 1.35417 D9 -3.03863 0.00114 0.00000 0.02285 0.02276 -3.01586 D10 -0.00298 -0.00008 0.00000 0.01612 0.01605 0.01307 D11 -1.03548 -0.00027 0.00000 0.02851 0.02834 -1.00714 D12 2.00017 -0.00149 0.00000 0.02178 0.02163 2.02179 D13 0.37705 0.00416 0.00000 -0.03390 -0.03413 0.34293 D14 -2.87048 0.00294 0.00000 -0.04063 -0.04084 -2.91132 D15 1.93693 -0.00199 0.00000 -0.00156 -0.00213 1.93481 D16 -1.83897 0.00272 0.00000 0.02467 0.02415 -1.81482 D17 0.04678 0.00052 0.00000 0.02707 0.02719 0.07398 D18 0.00421 0.00012 0.00000 0.00825 0.00821 0.01242 D19 2.51149 0.00482 0.00000 0.03447 0.03449 2.54598 D20 -1.88594 0.00263 0.00000 0.03687 0.03753 -1.84841 D21 -2.49047 -0.00459 0.00000 -0.03091 -0.03106 -2.52153 D22 0.01681 0.00011 0.00000 -0.00468 -0.00478 0.01203 D23 1.90257 -0.00209 0.00000 -0.00228 -0.00174 1.90083 D24 1.44608 -0.00214 0.00000 -0.00203 -0.00189 1.44419 D25 -2.32982 0.00256 0.00000 0.02420 0.02439 -2.30544 D26 -0.44406 0.00036 0.00000 0.02660 0.02742 -0.41664 D27 -1.59724 -0.00057 0.00000 -0.01998 -0.01969 -1.61693 D28 3.09654 0.00160 0.00000 -0.03183 -0.03142 3.06511 D29 -0.55612 -0.00288 0.00000 -0.07028 -0.06972 -0.62584 D30 -2.09426 -0.00034 0.00000 -0.01557 -0.01533 -2.10959 D31 3.10688 0.00093 0.00000 -0.00947 -0.00938 3.09750 D32 -0.96342 0.00091 0.00000 -0.02362 -0.02426 -0.98768 D33 0.94459 0.00008 0.00000 -0.00355 -0.00297 0.94163 D34 -3.12570 0.00006 0.00000 -0.01770 -0.01785 3.13963 D35 -1.04754 0.00124 0.00000 0.00078 0.00090 -1.04663 D36 1.16535 0.00122 0.00000 -0.01337 -0.01398 1.15137 D37 -1.95999 0.00024 0.00000 0.03369 0.03419 -1.92580 D38 1.06784 -0.00100 0.00000 0.03180 0.03238 1.10021 D39 0.01683 0.00038 0.00000 0.03130 0.03109 0.04792 D40 3.04465 -0.00086 0.00000 0.02941 0.02928 3.07393 D41 2.97944 -0.00215 0.00000 -0.07099 -0.07158 2.90787 D42 -0.27592 -0.00339 0.00000 -0.07288 -0.07339 -0.34931 D43 -2.17548 -0.00189 0.00000 -0.02864 -0.02927 -2.20475 D44 1.13540 0.00040 0.00000 0.06853 0.06833 1.20373 D45 0.02969 0.00032 0.00000 -0.00893 -0.00915 0.02054 D46 -3.00705 0.00148 0.00000 -0.00260 -0.00285 -3.00990 D47 3.05869 -0.00086 0.00000 -0.01105 -0.01119 3.04750 D48 0.02196 0.00030 0.00000 -0.00472 -0.00489 0.01707 Item Value Threshold Converged? Maximum Force 0.008882 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.092730 0.001800 NO RMS Displacement 0.025955 0.001200 NO Predicted change in Energy=-3.272601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484500 -0.202103 0.199214 2 1 0 -2.571423 -0.069400 0.156643 3 6 0 -0.630267 1.556199 -0.772013 4 1 0 -1.140380 1.400566 -1.732862 5 1 0 -1.156442 2.249738 -0.095962 6 6 0 0.754173 1.545781 -0.703001 7 1 0 1.348900 1.392428 -1.617158 8 1 0 1.245592 2.213661 0.022115 9 6 0 1.306427 -0.226499 0.173056 10 1 0 2.401781 -0.182489 0.150306 11 6 0 0.616170 -0.173185 1.372174 12 1 0 1.162825 -0.040052 2.317242 13 6 0 -0.786858 -0.148716 1.382608 14 1 0 -1.313223 0.019485 2.334127 15 1 0 -1.032253 -0.573504 -0.727122 16 1 0 0.827295 -0.572056 -0.761001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095821 0.000000 3 C 2.182801 2.696861 0.000000 4 H 2.533749 2.789071 1.098939 0.000000 5 H 2.491240 2.728439 1.102226 1.844124 0.000000 6 C 2.980058 3.795706 1.386198 2.161257 2.124736 7 H 3.724231 4.544474 2.158285 2.491980 3.053810 8 H 3.649751 4.449727 2.140501 3.071470 2.405205 9 C 2.791156 3.881066 2.796775 3.502388 3.502834 10 H 3.886638 4.974494 3.614834 4.312689 4.317097 11 C 2.406135 3.413069 3.023560 3.899155 3.341875 12 H 3.394206 4.314355 3.912377 4.876830 4.055328 13 C 1.374764 2.166554 2.752026 3.497343 2.841715 14 H 2.153205 2.516427 3.532141 4.298565 3.302111 15 H 1.095702 1.845049 2.167773 2.218143 2.895596 16 H 2.530469 3.556124 2.579550 2.950846 3.512835 6 7 8 9 10 6 C 0.000000 7 H 1.101318 0.000000 8 H 1.101522 1.836386 0.000000 9 C 2.052666 2.414041 2.445581 0.000000 10 H 2.535678 2.590917 2.663595 1.096474 0.000000 11 C 2.698192 3.453136 2.813515 1.384624 2.163667 12 H 3.435655 4.191196 3.217713 2.157063 2.500182 13 C 3.097719 3.991890 3.400385 2.418865 3.418644 14 H 3.978423 4.958279 4.087462 3.404894 4.314061 15 H 2.771871 3.213556 3.676714 2.529853 3.565861 16 H 2.119892 2.205510 2.923776 1.105187 1.860443 11 12 13 14 15 11 C 0.000000 12 H 1.099868 0.000000 13 C 1.403280 2.164858 0.000000 14 H 2.164493 2.476821 1.100336 0.000000 15 H 2.699000 3.790922 2.166016 3.130786 0.000000 16 H 2.180393 3.141845 2.716573 3.809404 1.859857 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 -0.843091 -1.246757 0.492363 2 1 0 -1.085019 -2.312451 0.411181 3 6 0 1.204012 -1.042401 -0.237175 4 1 0 1.642799 -1.736893 0.492766 5 1 0 0.960932 -1.509466 -1.205506 6 6 0 1.597332 0.286528 -0.265344 7 1 0 2.362506 0.648296 0.439307 8 1 0 1.633670 0.799491 -1.239458 9 6 0 0.067936 1.391036 0.543634 10 1 0 0.466970 2.412238 0.530457 11 6 0 -0.995974 1.031514 -0.266318 12 1 0 -1.425020 1.761134 -0.968658 13 6 0 -1.444601 -0.297700 -0.299758 14 1 0 -2.205750 -0.588359 -1.039291 15 1 0 -0.247224 -0.978527 1.371885 16 1 0 0.382446 0.771222 1.402909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5128460 3.7765786 2.4475327 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 125.2613615951 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= 9.432202 Diff= 0.510D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.780162 Diff=-0.565D+01 RMSDP= 0.652D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.362801 Diff=-0.417D+00 RMSDP= 0.315D-02. It= 4 PL= 0.179D-02 DiagD=F ESCF= 3.295862 Diff=-0.669D-01 RMSDP= 0.504D-03. It= 5 PL= 0.794D-03 DiagD=F ESCF= 3.311544 Diff= 0.157D-01 RMSDP= 0.258D-03. It= 6 PL= 0.379D-03 DiagD=F ESCF= 3.311118 Diff=-0.425D-03 RMSDP= 0.253D-03. It= 7 PL= 0.924D-04 DiagD=F ESCF= 3.310838 Diff=-0.281D-03 RMSDP= 0.304D-04. It= 8 PL= 0.595D-04 DiagD=F ESCF= 3.310953 Diff= 0.115D-03 RMSDP= 0.214D-04. It= 9 PL= 0.395D-04 DiagD=F ESCF= 3.310951 Diff=-0.235D-05 RMSDP= 0.418D-04. It= 10 PL= 0.469D-05 DiagD=F ESCF= 3.310945 Diff=-0.559D-05 RMSDP= 0.492D-05. It= 11 PL= 0.338D-05 DiagD=F ESCF= 3.310948 Diff= 0.311D-05 RMSDP= 0.367D-05. 3-point extrapolation. It= 12 PL= 0.264D-05 DiagD=F ESCF= 3.310948 Diff=-0.670D-07 RMSDP= 0.850D-05. It= 13 PL= 0.103D-04 DiagD=F ESCF= 3.310948 Diff=-0.379D-07 RMSDP= 0.436D-05. It= 14 PL= 0.323D-05 DiagD=F ESCF= 3.310948 Diff= 0.733D-07 RMSDP= 0.326D-05. It= 15 PL= 0.240D-05 DiagD=F ESCF= 3.310948 Diff=-0.527D-07 RMSDP= 0.832D-05. It= 16 PL= 0.492D-06 DiagD=F ESCF= 3.310948 Diff=-0.204D-06 RMSDP= 0.417D-06. It= 17 PL= 0.360D-06 DiagD=F ESCF= 3.310948 Diff= 0.137D-06 RMSDP= 0.313D-06. 3-point extrapolation. It= 18 PL= 0.229D-06 DiagD=F ESCF= 3.310948 Diff=-0.483D-09 RMSDP= 0.645D-06. It= 19 PL= 0.808D-06 DiagD=F ESCF= 3.310948 Diff=-0.375D-09 RMSDP= 0.387D-06. It= 20 PL= 0.282D-06 DiagD=F ESCF= 3.310948 Diff= 0.703D-09 RMSDP= 0.288D-06. It= 21 PL= 0.189D-06 DiagD=F ESCF= 3.310948 Diff=-0.418D-09 RMSDP= 0.731D-06. It= 22 PL= 0.668D-07 DiagD=F ESCF= 3.310948 Diff=-0.157D-08 RMSDP= 0.401D-07. Energy= 0.121677479970 NIter= 23. Dipole moment= 0.273562 -0.057753 0.019341 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095175 0.009724747 -0.002473087 2 1 -0.000238829 0.001315157 0.001611337 3 6 0.003784708 0.023727951 -0.002109641 4 1 -0.000804102 -0.007095148 0.001857982 5 1 -0.003841247 -0.006182901 0.002625045 6 6 -0.005162869 0.015846814 -0.003686127 7 1 0.000304586 -0.004977904 0.000402418 8 1 0.001340022 -0.004191249 0.003523326 9 6 -0.002000849 0.006240989 0.001180487 10 1 0.000695611 -0.000110354 0.000925820 11 6 0.003169883 -0.003706006 -0.004538279 12 1 -0.000108507 -0.000183206 0.000104446 13 6 0.000549210 -0.001853291 -0.002123885 14 1 0.000134630 -0.000115793 0.000106835 15 1 -0.004073225 -0.012915797 -0.001285790 16 1 0.006346155 -0.015524010 0.003879114 ------------------------------------------------------------------- Cartesian Forces: Max 0.023727951 RMS 0.006002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008287717 RMS 0.002001654 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 --- -0.08865 0.00090 0.00416 0.00566 0.00894 Eigenvalues --- 0.01198 0.01306 0.01467 0.01785 0.01875 Eigenvalues --- 0.01970 0.02178 0.02559 0.02830 0.03288 Eigenvalues --- 0.03429 0.03717 0.04096 0.04911 0.05282 Eigenvalues --- 0.05613 0.06342 0.07017 0.08042 0.10050 Eigenvalues --- 0.10308 0.13211 0.15567 0.26113 0.27900 Eigenvalues --- 0.29383 0.31088 0.31186 0.33302 0.34050 Eigenvalues --- 0.34206 0.36534 0.37515 0.38025 0.41086 Eigenvalues --- 0.41385 0.742031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00709 0.54318 -0.14140 -0.01385 0.00067 R6 R7 R8 R9 R10 1 -0.00404 -0.18611 -0.02998 0.00031 -0.00224 R11 R12 R13 R14 R15 1 -0.00173 0.52823 0.08778 0.00126 -0.14260 R16 R17 R18 R19 A1 1 -0.01877 0.00197 0.11242 0.00246 0.00133 A2 A3 A4 A5 A6 1 0.01748 -0.02376 0.06424 0.04068 -0.04024 A7 A8 A9 A10 A11 1 -0.04696 -0.00852 -0.05977 -0.01274 0.01889 A12 A13 A14 A15 A16 1 -0.03995 0.00351 0.04597 -0.09348 -0.06317 A17 A18 A19 A20 A21 1 0.03459 0.00156 0.05241 0.03602 -0.02667 A22 A23 A24 A25 A26 1 -0.02522 -0.02930 -0.00795 -0.06005 -0.10386 A27 A28 A29 A30 A31 1 -0.03354 0.08604 0.02916 -0.00630 0.00706 A32 A33 A34 A35 A36 1 0.02688 0.01081 -0.03443 0.01646 0.02307 A37 A38 D1 D2 D3 1 -0.03692 0.15085 0.01195 -0.01049 0.01567 D4 D5 D6 D7 D8 1 -0.00965 -0.03856 -0.06101 -0.03484 -0.06016 D9 D10 D11 D12 D13 1 -0.00652 0.01810 0.05254 0.07716 -0.20182 D14 D15 D16 D17 D18 1 -0.17720 -0.06364 0.03996 -0.03432 -0.01589 D19 D20 D21 D22 D23 1 0.08770 0.01342 -0.10268 0.00091 -0.07337 D24 D25 D26 D27 D28 1 -0.04088 0.06272 -0.01156 0.10196 0.15709 D29 D30 D31 D32 D33 1 -0.01957 0.09162 0.00906 0.06470 -0.02723 D34 D35 D36 D37 D38 1 0.02840 0.01273 0.06836 -0.06038 -0.02983 D39 D40 D41 D42 D43 1 -0.02499 0.00556 0.10293 0.13347 0.14098 D44 D45 D46 D47 D48 1 0.01450 -0.01945 -0.04755 0.01485 -0.01325 RFO step: Lambda0=2.684700819D-06 Lambda=-1.54749574D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.02127218 RMS(Int)= 0.00062616 Iteration 2 RMS(Cart)= 0.00049652 RMS(Int)= 0.00031895 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00031895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07080 0.00033 0.00000 0.00070 0.00070 2.07150 R2 4.12490 -0.00379 0.00000 -0.03775 -0.03773 4.08716 R3 2.59793 -0.00070 0.00000 0.00583 0.00591 2.60384 R4 2.07058 0.00160 0.00000 0.00510 0.00594 2.07651 R5 2.07669 -0.00025 0.00000 -0.00059 -0.00059 2.07610 R6 2.08290 -0.00045 0.00000 -0.00206 -0.00206 2.08085 R7 2.61954 -0.00087 0.00000 -0.00391 -0.00413 2.61540 R8 4.09650 0.00829 0.00000 0.11857 0.11820 4.21470 R9 4.87464 0.00744 0.00000 0.11076 0.11073 4.98537 R10 2.08119 0.00052 0.00000 0.00036 0.00036 2.08155 R11 2.08157 0.00038 0.00000 0.00021 0.00021 2.08178 R12 3.87898 0.00122 0.00000 0.05422 0.05414 3.93312 R13 4.00602 0.00532 0.00000 0.11189 0.11211 4.11812 R14 2.07204 0.00067 0.00000 0.00120 0.00120 2.07324 R15 2.61656 -0.00514 0.00000 -0.01084 -0.01100 2.60556 R16 2.08850 -0.00160 0.00000 -0.00778 -0.00765 2.08085 R17 2.07845 0.00001 0.00000 0.00073 0.00073 2.07918 R18 2.65181 0.00116 0.00000 -0.00017 -0.00024 2.65158 R19 2.07933 0.00001 0.00000 0.00071 0.00071 2.08004 A1 1.84765 -0.00022 0.00000 -0.02035 -0.02054 1.82712 A2 2.13185 0.00078 0.00000 -0.00698 -0.00735 2.12450 A3 2.00160 -0.00115 0.00000 -0.00015 -0.00075 2.00085 A4 1.72453 -0.00180 0.00000 0.00388 0.00407 1.72860 A5 2.13111 -0.00033 0.00000 -0.00405 -0.00485 2.12626 A6 1.66423 -0.00257 0.00000 -0.03251 -0.03257 1.63166 A7 1.61794 -0.00254 0.00000 -0.02754 -0.02713 1.59081 A8 1.94190 0.00073 0.00000 0.00466 0.00426 1.94616 A9 1.10921 0.00078 0.00000 -0.00761 -0.00802 1.10119 A10 1.98646 0.00020 0.00000 0.01027 0.00897 1.99543 A11 2.10141 0.00122 0.00000 0.00228 0.00189 2.10330 A12 1.36218 -0.00290 0.00000 -0.03413 -0.03408 1.32810 A13 1.72053 -0.00026 0.00000 -0.01972 -0.02004 1.70049 A14 2.03864 0.00098 0.00000 0.01915 0.01933 2.05797 A15 2.11407 -0.00255 0.00000 -0.03199 -0.03282 2.08125 A16 2.47552 -0.00173 0.00000 -0.02053 -0.02107 2.45445 A17 1.74852 0.00119 0.00000 0.00661 0.00716 1.75568 A18 0.78715 0.00151 0.00000 -0.00111 -0.00039 0.78676 A19 2.09330 0.00061 0.00000 -0.00075 -0.00096 2.09234 A20 2.06437 0.00056 0.00000 0.00531 0.00523 2.06960 A21 1.87176 0.00076 0.00000 0.00050 0.00054 1.87230 A22 1.97135 0.00044 0.00000 0.01600 0.01569 1.98704 A23 1.65966 -0.00179 0.00000 -0.01710 -0.01719 1.64248 A24 1.38936 -0.00153 0.00000 -0.01264 -0.01258 1.37678 A25 1.69363 -0.00192 0.00000 -0.01886 -0.01882 1.67481 A26 2.22479 -0.00292 0.00000 -0.03309 -0.03289 2.19189 A27 1.79800 0.00099 0.00000 -0.00240 -0.00269 1.79532 A28 1.77444 -0.00176 0.00000 -0.00572 -0.00550 1.76894 A29 2.11114 0.00000 0.00000 0.00120 0.00121 2.11235 A30 2.01319 -0.00061 0.00000 0.00028 0.00048 2.01366 A31 2.12686 0.00022 0.00000 -0.00830 -0.00892 2.11794 A32 2.09558 -0.00033 0.00000 0.00245 0.00250 2.09808 A33 2.10080 0.00094 0.00000 -0.00086 -0.00121 2.09959 A34 2.08109 -0.00076 0.00000 -0.00389 -0.00381 2.07728 A35 2.09474 0.00146 0.00000 0.00892 0.00886 2.10359 A36 2.10315 -0.00049 0.00000 -0.00509 -0.00510 2.09805 A37 2.07988 -0.00104 0.00000 -0.00523 -0.00524 2.07464 A38 1.56140 -0.00226 0.00000 -0.02743 -0.02747 1.53393 D1 -1.01817 -0.00105 0.00000 -0.03389 -0.03407 -1.05224 D2 0.97556 -0.00141 0.00000 -0.02999 -0.03011 0.94545 D3 3.07319 -0.00133 0.00000 -0.02060 -0.02042 3.05277 D4 -2.70999 -0.00205 0.00000 -0.02752 -0.02768 -2.73767 D5 3.04599 -0.00098 0.00000 -0.01958 -0.01956 3.02643 D6 -1.24347 -0.00133 0.00000 -0.01569 -0.01560 -1.25906 D7 0.85416 -0.00125 0.00000 -0.00630 -0.00591 0.84826 D8 1.35417 -0.00197 0.00000 -0.01321 -0.01317 1.34100 D9 -3.01586 0.00041 0.00000 0.01348 0.01339 -3.00247 D10 0.01307 -0.00039 0.00000 -0.00134 -0.00135 0.01172 D11 -1.00714 -0.00089 0.00000 -0.01263 -0.01281 -1.01996 D12 2.02179 -0.00169 0.00000 -0.02746 -0.02755 1.99424 D13 0.34293 0.00459 0.00000 0.07792 0.07791 0.42084 D14 -2.91132 0.00380 0.00000 0.06309 0.06317 -2.84816 D15 1.93481 -0.00129 0.00000 -0.02262 -0.02305 1.91176 D16 -1.81482 0.00171 0.00000 0.01931 0.01898 -1.79584 D17 0.07398 0.00012 0.00000 -0.00112 -0.00142 0.07256 D18 0.01242 0.00078 0.00000 0.01525 0.01536 0.02778 D19 2.54598 0.00378 0.00000 0.05718 0.05739 2.60336 D20 -1.84841 0.00219 0.00000 0.03676 0.03699 -1.81143 D21 -2.52153 -0.00346 0.00000 -0.04367 -0.04385 -2.56538 D22 0.01203 -0.00046 0.00000 -0.00174 -0.00182 0.01021 D23 1.90083 -0.00205 0.00000 -0.02216 -0.02222 1.87861 D24 1.44419 -0.00180 0.00000 -0.02048 -0.02007 1.42412 D25 -2.30544 0.00120 0.00000 0.02145 0.02195 -2.28348 D26 -0.41664 -0.00039 0.00000 0.00102 0.00155 -0.41509 D27 -1.61693 -0.00108 0.00000 -0.02003 -0.02043 -1.63736 D28 3.06511 0.00158 0.00000 0.00785 0.00732 3.07243 D29 -0.62584 -0.00265 0.00000 -0.06420 -0.06323 -0.68907 D30 -2.10959 -0.00163 0.00000 -0.02271 -0.02232 -2.13191 D31 3.09750 0.00064 0.00000 0.00785 0.00775 3.10525 D32 -0.98768 0.00029 0.00000 0.00568 0.00560 -0.98208 D33 0.94163 0.00051 0.00000 0.01590 0.01593 0.95756 D34 3.13963 0.00016 0.00000 0.01372 0.01378 -3.12977 D35 -1.04663 0.00066 0.00000 0.00545 0.00538 -1.04125 D36 1.15137 0.00031 0.00000 0.00327 0.00323 1.15460 D37 -1.92580 0.00021 0.00000 0.00113 0.00132 -1.92448 D38 1.10021 -0.00138 0.00000 -0.02219 -0.02196 1.07825 D39 0.04792 0.00016 0.00000 -0.00556 -0.00555 0.04237 D40 3.07393 -0.00144 0.00000 -0.02888 -0.02883 3.04510 D41 2.90787 -0.00162 0.00000 -0.03490 -0.03492 2.87295 D42 -0.34931 -0.00322 0.00000 -0.05822 -0.05820 -0.40751 D43 -2.20475 -0.00145 0.00000 -0.00049 -0.00068 -2.20542 D44 1.20373 0.00016 0.00000 0.02707 0.02691 1.23064 D45 0.02054 0.00075 0.00000 0.00811 0.00810 0.02864 D46 -3.00990 0.00150 0.00000 0.02274 0.02266 -2.98724 D47 3.04750 -0.00080 0.00000 -0.01461 -0.01449 3.03301 D48 0.01707 -0.00005 0.00000 0.00002 0.00006 0.01713 Item Value Threshold Converged? Maximum Force 0.008288 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.094626 0.001800 NO RMS Displacement 0.021217 0.001200 NO Predicted change in Energy=-5.237396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479949 -0.180423 0.181947 2 1 0 -2.563730 -0.019326 0.148771 3 6 0 -0.636120 1.569580 -0.768468 4 1 0 -1.149444 1.382083 -1.721527 5 1 0 -1.183305 2.233758 -0.081475 6 6 0 0.746309 1.565981 -0.702367 7 1 0 1.338975 1.399965 -1.615878 8 1 0 1.240251 2.216349 0.036981 9 6 0 1.318420 -0.232391 0.175371 10 1 0 2.413907 -0.175754 0.156569 11 6 0 0.624677 -0.186084 1.366035 12 1 0 1.163421 -0.050946 2.315801 13 6 0 -0.777817 -0.143041 1.366936 14 1 0 -1.303220 0.041332 2.316421 15 1 0 -1.054124 -0.620889 -0.730258 16 1 0 0.849565 -0.610341 -0.746494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096190 0.000000 3 C 2.162833 2.661133 0.000000 4 H 2.484728 2.731697 1.098626 0.000000 5 H 2.446561 2.652352 1.101137 1.848315 0.000000 6 C 2.964484 3.767491 1.384013 2.160181 2.134208 7 H 3.698125 4.512148 2.155893 2.490725 3.067817 8 H 3.628363 4.413730 2.141921 3.082043 2.426511 9 C 2.798859 3.888083 2.821021 3.506437 3.522285 10 H 3.893941 4.980100 3.633806 4.318746 4.336167 11 C 2.414860 3.416939 3.037773 3.890975 3.349585 12 H 3.399633 4.311458 3.921373 4.868566 4.058809 13 C 1.377892 2.165344 2.741003 3.464494 2.812737 14 H 2.153228 2.508240 3.506723 4.257498 3.251310 15 H 1.098843 1.847561 2.230324 2.236873 2.930294 16 H 2.544301 3.577901 2.638143 2.986047 3.558611 6 7 8 9 10 6 C 0.000000 7 H 1.101507 0.000000 8 H 1.101632 1.846123 0.000000 9 C 2.081317 2.423547 2.453893 0.000000 10 H 2.559746 2.603831 2.667195 1.097111 0.000000 11 C 2.713450 3.452184 2.813716 1.378805 2.159690 12 H 3.449315 4.194527 3.215517 2.153691 2.498314 13 C 3.086379 3.969742 3.377588 2.412886 3.413673 14 H 3.954517 4.928494 4.049171 3.395882 4.304546 15 H 2.832797 3.255011 3.728637 2.569058 3.607193 16 H 2.179217 2.244255 2.959163 1.101139 1.857836 11 12 13 14 15 11 C 0.000000 12 H 1.100256 0.000000 13 C 1.403154 2.162691 0.000000 14 H 2.161420 2.468367 1.100710 0.000000 15 H 2.720638 3.810619 2.168619 3.127753 0.000000 16 H 2.166414 3.128751 2.708012 3.800080 1.903787 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 -0.746152 -1.297038 0.490937 2 1 0 -0.909064 -2.376139 0.387816 3 6 0 1.266447 -0.974728 -0.232532 4 1 0 1.715693 -1.631776 0.524730 5 1 0 1.028332 -1.475458 -1.183886 6 6 0 1.582315 0.372219 -0.270630 7 1 0 2.309241 0.785916 0.446133 8 1 0 1.573284 0.888308 -1.243854 9 6 0 -0.031143 1.408533 0.538496 10 1 0 0.308604 2.451289 0.508745 11 6 0 -1.063519 0.974176 -0.265643 12 1 0 -1.536163 1.663972 -0.980732 13 6 0 -1.409532 -0.385189 -0.300925 14 1 0 -2.133693 -0.729833 -1.054830 15 1 0 -0.235176 -0.997235 1.416398 16 1 0 0.288452 0.833119 1.421256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4725650 3.7945874 2.4458851 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 125.1685276519 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= 9.044756 Diff= 0.471D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.598171 Diff=-0.545D+01 RMSDP= 0.605D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.222951 Diff=-0.375D+00 RMSDP= 0.268D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 3.171179 Diff=-0.518D-01 RMSDP= 0.368D-03. It= 5 PL= 0.679D-03 DiagD=F ESCF= 3.184024 Diff= 0.128D-01 RMSDP= 0.203D-03. It= 6 PL= 0.312D-03 DiagD=F ESCF= 3.183778 Diff=-0.246D-03 RMSDP= 0.225D-03. It= 7 PL= 0.589D-04 DiagD=F ESCF= 3.183574 Diff=-0.204D-03 RMSDP= 0.538D-04. It= 8 PL= 0.341D-04 DiagD=F ESCF= 3.183637 Diff= 0.631D-04 RMSDP= 0.401D-04. 3-point extrapolation. It= 9 PL= 0.207D-04 DiagD=F ESCF= 3.183629 Diff=-0.797D-05 RMSDP= 0.798D-04. It= 10 PL= 0.701D-04 DiagD=F ESCF= 3.183622 Diff=-0.688D-05 RMSDP= 0.502D-04. It= 11 PL= 0.259D-04 DiagD=F ESCF= 3.183635 Diff= 0.126D-04 RMSDP= 0.375D-04. It= 12 PL= 0.173D-04 DiagD=F ESCF= 3.183628 Diff=-0.697D-05 RMSDP= 0.845D-04. It= 13 PL= 0.545D-05 DiagD=F ESCF= 3.183606 Diff=-0.218D-04 RMSDP= 0.730D-05. 4-point extrapolation. It= 14 PL= 0.367D-05 DiagD=F ESCF= 3.183619 Diff= 0.132D-04 RMSDP= 0.550D-05. It= 15 PL= 0.562D-05 DiagD=F ESCF= 3.183619 Diff= 0.153D-06 RMSDP= 0.258D-04. It= 16 PL= 0.358D-05 DiagD=F ESCF= 3.183617 Diff=-0.242D-05 RMSDP= 0.379D-05. It= 17 PL= 0.214D-05 DiagD=F ESCF= 3.183619 Diff= 0.201D-05 RMSDP= 0.283D-05. 3-point extrapolation. It= 18 PL= 0.144D-05 DiagD=F ESCF= 3.183619 Diff=-0.399D-07 RMSDP= 0.639D-05. It= 19 PL= 0.548D-05 DiagD=F ESCF= 3.183619 Diff=-0.244D-07 RMSDP= 0.339D-05. It= 20 PL= 0.178D-05 DiagD=F ESCF= 3.183619 Diff= 0.468D-07 RMSDP= 0.255D-05. It= 21 PL= 0.128D-05 DiagD=F ESCF= 3.183619 Diff=-0.321D-07 RMSDP= 0.633D-05. It= 22 PL= 0.279D-06 DiagD=F ESCF= 3.183619 Diff=-0.119D-06 RMSDP= 0.356D-06. It= 23 PL= 0.185D-06 DiagD=F ESCF= 3.183619 Diff= 0.781D-07 RMSDP= 0.268D-06. 3-point extrapolation. It= 24 PL= 0.118D-06 DiagD=F ESCF= 3.183619 Diff=-0.352D-09 RMSDP= 0.634D-06. It= 25 PL= 0.422D-06 DiagD=F ESCF= 3.183619 Diff=-0.188D-09 RMSDP= 0.317D-06. It= 26 PL= 0.127D-06 DiagD=F ESCF= 3.183619 Diff= 0.376D-09 RMSDP= 0.238D-06. It= 27 PL= 0.102D-06 DiagD=F ESCF= 3.183619 Diff=-0.280D-09 RMSDP= 0.550D-06. It= 28 PL= 0.383D-07 DiagD=F ESCF= 3.183619 Diff=-0.921D-09 RMSDP= 0.441D-07. Energy= 0.116998123851 NIter= 29. Dipole moment= 0.255203 -0.050602 0.028581 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002447823 0.004630914 -0.000015525 2 1 -0.000174466 0.001256832 0.001345654 3 6 0.003177230 0.017764765 -0.001568047 4 1 -0.000439595 -0.004970448 0.001039228 5 1 -0.002537960 -0.004046112 0.001798526 6 6 -0.005417460 0.013389702 -0.003454197 7 1 0.000339413 -0.004236359 0.001328746 8 1 0.001232868 -0.004155495 0.002234738 9 6 0.001888361 0.003193813 -0.001031386 10 1 0.000365764 0.000243911 0.000622855 11 6 0.000096936 -0.001314892 -0.000697320 12 1 -0.000113928 -0.000248012 0.000201649 13 6 -0.002084165 -0.001680907 -0.002997893 14 1 0.000051944 0.000065275 0.000042332 15 1 -0.003440472 -0.008300534 0.000300918 16 1 0.004607708 -0.011592454 0.000849723 ------------------------------------------------------------------- Cartesian Forces: Max 0.017764765 RMS 0.004440062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005807274 RMS 0.001406377 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 --- -0.08789 0.00107 0.00539 0.00742 0.01064 Eigenvalues --- 0.01210 0.01404 0.01656 0.01796 0.01892 Eigenvalues --- 0.02020 0.02136 0.02562 0.02852 0.03248 Eigenvalues --- 0.03409 0.03710 0.04112 0.04889 0.05221 Eigenvalues --- 0.05598 0.06313 0.07000 0.08018 0.10029 Eigenvalues --- 0.10279 0.13177 0.15513 0.26193 0.27928 Eigenvalues --- 0.29309 0.31085 0.31187 0.33166 0.34064 Eigenvalues --- 0.34133 0.36523 0.37503 0.38048 0.41077 Eigenvalues --- 0.41378 0.741381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00708 0.54203 -0.13913 -0.01989 0.00055 R6 R7 R8 R9 R10 1 -0.00433 -0.18603 -0.01671 0.01276 -0.00203 R11 R12 R13 R14 R15 1 -0.00158 0.53057 0.10517 0.00147 -0.14359 R16 R17 R18 R19 A1 1 -0.02227 0.00205 0.11321 0.00251 0.00088 A2 A3 A4 A5 A6 1 0.01950 -0.01910 0.06414 0.04371 -0.04162 A7 A8 A9 A10 A11 1 -0.05411 -0.00761 -0.05854 -0.01713 0.01795 A12 A13 A14 A15 A16 1 -0.04530 -0.00278 0.04966 -0.09281 -0.06730 A17 A18 A19 A20 A21 1 0.03098 -0.00383 0.05047 0.03576 -0.02705 A22 A23 A24 A25 A26 1 -0.02541 -0.02938 -0.01016 -0.06261 -0.10383 A27 A28 A29 A30 A31 1 -0.03295 0.08533 0.02980 -0.00448 0.00662 A32 A33 A34 A35 A36 1 0.02711 0.01114 -0.03469 0.01809 0.02238 A37 A38 D1 D2 D3 1 -0.03765 0.14556 0.00832 -0.01505 0.01242 D4 D5 D6 D7 D8 1 -0.00936 -0.04193 -0.06530 -0.03783 -0.05961 D9 D10 D11 D12 D13 1 -0.00429 0.01878 0.05319 0.07626 -0.19405 D14 D15 D16 D17 D18 1 -0.17098 -0.06251 0.04646 -0.03161 -0.01320 D19 D20 D21 D22 D23 1 0.09576 0.01769 -0.10862 0.00035 -0.07772 D24 D25 D26 D27 D28 1 -0.04687 0.06209 -0.01598 0.10199 0.15512 D29 D30 D31 D32 D33 1 -0.02397 0.08479 0.00880 0.06455 -0.02595 D34 D35 D36 D37 D38 1 0.02980 0.01206 0.06781 -0.05906 -0.03186 D39 D40 D41 D42 D43 1 -0.02373 0.00347 0.09882 0.12602 0.14185 D44 D45 D46 D47 D48 1 0.02014 -0.01713 -0.04416 0.01458 -0.01245 RFO step: Lambda0=1.515469591D-05 Lambda=-7.63799573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02202395 RMS(Int)= 0.00052848 Iteration 2 RMS(Cart)= 0.00041415 RMS(Int)= 0.00025839 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07150 0.00032 0.00000 0.00158 0.00158 2.07307 R2 4.08716 -0.00134 0.00000 -0.03374 -0.03360 4.05356 R3 2.60384 -0.00282 0.00000 -0.00444 -0.00456 2.59928 R4 2.07651 0.00050 0.00000 0.00025 0.00090 2.07741 R5 2.07610 0.00015 0.00000 0.00104 0.00104 2.07714 R6 2.08085 -0.00006 0.00000 -0.00052 -0.00052 2.08032 R7 2.61540 -0.00142 0.00000 -0.00465 -0.00487 2.61054 R8 4.21470 0.00565 0.00000 0.10908 0.10867 4.32337 R9 4.98537 0.00581 0.00000 0.14534 0.14536 5.13073 R10 2.08155 -0.00028 0.00000 -0.00162 -0.00162 2.07993 R11 2.08178 -0.00040 0.00000 -0.00242 -0.00242 2.07936 R12 3.93312 0.00083 0.00000 0.02398 0.02391 3.95703 R13 4.11812 0.00412 0.00000 0.11203 0.11211 4.23024 R14 2.07324 0.00037 0.00000 0.00060 0.00060 2.07384 R15 2.60556 -0.00014 0.00000 0.01126 0.01127 2.61683 R16 2.08085 -0.00006 0.00000 0.00256 0.00295 2.08380 R17 2.07918 0.00009 0.00000 0.00051 0.00051 2.07970 R18 2.65158 0.00112 0.00000 -0.00363 -0.00374 2.64784 R19 2.08004 0.00002 0.00000 0.00091 0.00091 2.08095 A1 1.82712 -0.00030 0.00000 -0.02275 -0.02300 1.80411 A2 2.12450 -0.00008 0.00000 -0.00935 -0.00965 2.11485 A3 2.00085 -0.00073 0.00000 0.00336 0.00306 2.00391 A4 1.72860 -0.00083 0.00000 0.00021 0.00022 1.72882 A5 2.12626 0.00026 0.00000 -0.00553 -0.00612 2.12014 A6 1.63166 -0.00159 0.00000 -0.02444 -0.02459 1.60707 A7 1.59081 -0.00169 0.00000 -0.01450 -0.01407 1.57674 A8 1.94616 0.00033 0.00000 -0.00501 -0.00532 1.94084 A9 1.10119 0.00065 0.00000 -0.00268 -0.00295 1.09825 A10 1.99543 0.00013 0.00000 0.01064 0.01005 2.00548 A11 2.10330 0.00065 0.00000 -0.00143 -0.00195 2.10136 A12 1.32810 -0.00170 0.00000 -0.02251 -0.02251 1.30559 A13 1.70049 -0.00056 0.00000 -0.02057 -0.02046 1.68003 A14 2.05797 0.00070 0.00000 0.01437 0.01442 2.07238 A15 2.08125 -0.00204 0.00000 -0.02102 -0.02158 2.05967 A16 2.45445 -0.00085 0.00000 -0.00981 -0.00999 2.44446 A17 1.75568 0.00082 0.00000 -0.00424 -0.00381 1.75187 A18 0.78676 0.00117 0.00000 0.00051 0.00125 0.78801 A19 2.09234 0.00098 0.00000 0.00481 0.00454 2.09688 A20 2.06960 0.00046 0.00000 0.01258 0.01248 2.08208 A21 1.87230 0.00099 0.00000 0.01295 0.01306 1.88536 A22 1.98704 -0.00007 0.00000 0.00792 0.00708 1.99412 A23 1.64248 -0.00206 0.00000 -0.03223 -0.03230 1.61018 A24 1.37678 -0.00178 0.00000 -0.03362 -0.03342 1.34335 A25 1.67481 -0.00168 0.00000 -0.02976 -0.02967 1.64514 A26 2.19189 -0.00214 0.00000 -0.04137 -0.04148 2.15042 A27 1.79532 0.00074 0.00000 -0.00217 -0.00265 1.79266 A28 1.76894 -0.00176 0.00000 -0.02141 -0.02134 1.74760 A29 2.11235 0.00046 0.00000 -0.00716 -0.00737 2.10498 A30 2.01366 -0.00033 0.00000 -0.00053 -0.00045 2.01322 A31 2.11794 -0.00033 0.00000 0.00246 0.00237 2.12030 A32 2.09808 -0.00003 0.00000 -0.00464 -0.00469 2.09339 A33 2.09959 0.00048 0.00000 0.00567 0.00566 2.10526 A34 2.07728 -0.00056 0.00000 -0.00294 -0.00298 2.07430 A35 2.10359 0.00117 0.00000 0.00298 0.00281 2.10640 A36 2.09805 -0.00048 0.00000 -0.00168 -0.00169 2.09636 A37 2.07464 -0.00077 0.00000 -0.00351 -0.00351 2.07114 A38 1.53393 -0.00194 0.00000 -0.04782 -0.04748 1.48645 D1 -1.05224 -0.00092 0.00000 -0.02989 -0.02989 -1.08213 D2 0.94545 -0.00100 0.00000 -0.02154 -0.02156 0.92390 D3 3.05277 -0.00094 0.00000 -0.01377 -0.01352 3.03926 D4 -2.73767 -0.00110 0.00000 -0.01913 -0.01942 -2.75709 D5 3.02643 -0.00035 0.00000 -0.01078 -0.01074 3.01568 D6 -1.25906 -0.00043 0.00000 -0.00243 -0.00241 -1.26147 D7 0.84826 -0.00037 0.00000 0.00535 0.00563 0.85389 D8 1.34100 -0.00053 0.00000 -0.00002 -0.00027 1.34073 D9 -3.00247 0.00067 0.00000 0.02000 0.01989 -2.98258 D10 0.01172 -0.00013 0.00000 -0.00062 -0.00066 0.01106 D11 -1.01996 -0.00036 0.00000 -0.01258 -0.01278 -1.03274 D12 1.99424 -0.00116 0.00000 -0.03321 -0.03333 1.96090 D13 0.42084 0.00313 0.00000 0.06979 0.06986 0.49070 D14 -2.84816 0.00234 0.00000 0.04917 0.04931 -2.79885 D15 1.91176 -0.00113 0.00000 -0.02999 -0.03040 1.88136 D16 -1.79584 0.00149 0.00000 0.02126 0.02095 -1.77489 D17 0.07256 0.00030 0.00000 -0.00086 -0.00107 0.07148 D18 0.02778 0.00031 0.00000 0.00661 0.00662 0.03439 D19 2.60336 0.00293 0.00000 0.05786 0.05796 2.66133 D20 -1.81143 0.00174 0.00000 0.03574 0.03594 -1.77548 D21 -2.56538 -0.00266 0.00000 -0.04368 -0.04384 -2.60922 D22 0.01021 -0.00004 0.00000 0.00758 0.00750 0.01771 D23 1.87861 -0.00123 0.00000 -0.01454 -0.01452 1.86409 D24 1.42412 -0.00115 0.00000 -0.02212 -0.02185 1.40227 D25 -2.28348 0.00147 0.00000 0.02914 0.02950 -2.25398 D26 -0.41509 0.00028 0.00000 0.00702 0.00748 -0.40761 D27 -1.63736 -0.00048 0.00000 -0.01053 -0.01091 -1.64827 D28 3.07243 0.00095 0.00000 0.00697 0.00678 3.07921 D29 -0.68907 -0.00165 0.00000 -0.03236 -0.03194 -0.72101 D30 -2.13191 -0.00025 0.00000 -0.00328 -0.00310 -2.13501 D31 3.10525 0.00068 0.00000 0.02519 0.02505 3.13030 D32 -0.98208 0.00075 0.00000 0.00725 0.00711 -0.97497 D33 0.95756 0.00019 0.00000 0.02970 0.02997 0.98753 D34 -3.12977 0.00025 0.00000 0.01176 0.01204 -3.11774 D35 -1.04125 0.00077 0.00000 0.03020 0.02984 -1.01141 D36 1.15460 0.00084 0.00000 0.01226 0.01190 1.16651 D37 -1.92448 0.00001 0.00000 0.00537 0.00552 -1.91896 D38 1.07825 -0.00094 0.00000 -0.01084 -0.01064 1.06761 D39 0.04237 -0.00014 0.00000 -0.01648 -0.01646 0.02591 D40 3.04510 -0.00109 0.00000 -0.03269 -0.03262 3.01248 D41 2.87295 -0.00095 0.00000 -0.03678 -0.03685 2.83610 D42 -0.40751 -0.00191 0.00000 -0.05298 -0.05301 -0.46052 D43 -2.20542 -0.00086 0.00000 -0.00607 -0.00636 -2.21178 D44 1.23064 -0.00022 0.00000 0.01431 0.01423 1.24488 D45 0.02864 0.00024 0.00000 -0.00174 -0.00168 0.02696 D46 -2.98724 0.00101 0.00000 0.01848 0.01846 -2.96878 D47 3.03301 -0.00066 0.00000 -0.01790 -0.01781 3.01520 D48 0.01713 0.00010 0.00000 0.00232 0.00233 0.01946 Item Value Threshold Converged? Maximum Force 0.005807 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.087420 0.001800 NO RMS Displacement 0.022021 0.001200 NO Predicted change in Energy=-3.259000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475052 -0.165360 0.166679 2 1 0 -2.555607 0.022330 0.141446 3 6 0 -0.646178 1.583423 -0.758506 4 1 0 -1.160359 1.374125 -1.707186 5 1 0 -1.204757 2.225590 -0.060290 6 6 0 0.733771 1.575866 -0.694845 7 1 0 1.327938 1.391684 -1.602849 8 1 0 1.241344 2.195632 0.059494 9 6 0 1.332761 -0.237122 0.164807 10 1 0 2.427171 -0.155854 0.161863 11 6 0 0.625339 -0.188169 1.354236 12 1 0 1.159379 -0.042244 2.305376 13 6 0 -0.774879 -0.136561 1.350262 14 1 0 -1.298684 0.067241 2.297211 15 1 0 -1.072417 -0.664122 -0.726420 16 1 0 0.888046 -0.656602 -0.752912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097024 0.000000 3 C 2.145050 2.625422 0.000000 4 H 2.445489 2.681699 1.099174 0.000000 5 H 2.416860 2.592267 1.100860 1.854516 0.000000 6 C 2.941597 3.732675 1.381438 2.157143 2.140723 7 H 3.662290 4.472093 2.155647 2.490545 3.080492 8 H 3.600636 4.375705 2.146314 3.092607 2.449216 9 C 2.808731 3.897084 2.843078 3.509434 3.543250 10 H 3.902238 4.986005 3.649334 4.324877 4.348739 11 C 2.412976 3.410804 3.036276 3.873214 3.343107 12 H 3.395499 4.299754 3.910269 4.846437 4.040865 13 C 1.375478 2.158118 2.724300 3.432020 2.784638 14 H 2.150436 2.495836 3.473035 4.214531 3.197671 15 H 1.099320 1.850475 2.287830 2.263645 2.968447 16 H 2.582866 3.622094 2.715066 3.038166 3.628577 6 7 8 9 10 6 C 0.000000 7 H 1.100649 0.000000 8 H 1.100349 1.848571 0.000000 9 C 2.093971 2.403673 2.436748 0.000000 10 H 2.569125 2.591794 2.635555 1.097427 0.000000 11 C 2.705976 3.425482 2.781785 1.384768 2.160879 12 H 3.435222 4.166388 3.171561 2.156403 2.492961 13 C 3.064457 3.934239 3.342210 2.420241 3.415522 14 H 3.919083 4.885054 3.998645 3.400630 4.300172 15 H 2.877648 3.279660 3.761561 2.600288 3.646162 16 H 2.238545 2.260834 2.986647 1.102698 1.859158 11 12 13 14 15 11 C 0.000000 12 H 1.100528 0.000000 13 C 1.401174 2.159281 0.000000 14 H 2.157846 2.460513 1.101189 0.000000 15 H 2.727275 3.815682 2.163205 3.119043 0.000000 16 H 2.174515 3.131163 2.731136 3.822170 1.960656 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 -0.685422 -1.317722 0.497265 2 1 0 -0.796644 -2.402527 0.377723 3 6 0 1.295994 -0.938975 -0.231968 4 1 0 1.746585 -1.569123 0.547816 5 1 0 1.057647 -1.462351 -1.170670 6 6 0 1.561695 0.415958 -0.275916 7 1 0 2.253157 0.867466 0.451717 8 1 0 1.513019 0.943146 -1.240525 9 6 0 -0.083329 1.425440 0.536216 10 1 0 0.222119 2.477418 0.469953 11 6 0 -1.094488 0.932658 -0.271440 12 1 0 -1.582432 1.592330 -1.004859 13 6 0 -1.381104 -0.438598 -0.299672 14 1 0 -2.072749 -0.818008 -1.067977 15 1 0 -0.248131 -1.001520 1.455021 16 1 0 0.227348 0.900608 1.454897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4328347 3.8321692 2.4572952 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 125.1937102298 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= 8.898362 Diff= 0.456D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.499446 Diff=-0.540D+01 RMSDP= 0.592D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.134781 Diff=-0.365D+00 RMSDP= 0.253D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.087112 Diff=-0.477D-01 RMSDP= 0.280D-03. It= 5 PL= 0.635D-03 DiagD=F ESCF= 3.099375 Diff= 0.123D-01 RMSDP= 0.139D-03. It= 6 PL= 0.288D-03 DiagD=F ESCF= 3.099251 Diff=-0.124D-03 RMSDP= 0.137D-03. It= 7 PL= 0.539D-04 DiagD=F ESCF= 3.099169 Diff=-0.817D-04 RMSDP= 0.269D-04. It= 8 PL= 0.274D-04 DiagD=F ESCF= 3.099198 Diff= 0.287D-04 RMSDP= 0.198D-04. 3-point extrapolation. It= 9 PL= 0.155D-04 DiagD=F ESCF= 3.099196 Diff=-0.196D-05 RMSDP= 0.333D-04. It= 10 PL= 0.498D-04 DiagD=F ESCF= 3.099193 Diff=-0.293D-05 RMSDP= 0.271D-04. It= 11 PL= 0.209D-04 DiagD=F ESCF= 3.099198 Diff= 0.503D-05 RMSDP= 0.200D-04. It= 12 PL= 0.125D-04 DiagD=F ESCF= 3.099196 Diff=-0.199D-05 RMSDP= 0.366D-04. It= 13 PL= 0.293D-05 DiagD=F ESCF= 3.099191 Diff=-0.440D-05 RMSDP= 0.590D-05. 4-point extrapolation. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.099194 Diff= 0.207D-05 RMSDP= 0.446D-05. It= 15 PL= 0.461D-05 DiagD=F ESCF= 3.099193 Diff=-0.388D-06 RMSDP= 0.189D-04. It= 16 PL= 0.196D-05 DiagD=F ESCF= 3.099192 Diff=-0.107D-05 RMSDP= 0.336D-05. It= 17 PL= 0.133D-05 DiagD=F ESCF= 3.099193 Diff= 0.130D-05 RMSDP= 0.252D-05. 3-point extrapolation. It= 18 PL= 0.948D-06 DiagD=F ESCF= 3.099193 Diff=-0.315D-07 RMSDP= 0.663D-05. It= 19 PL= 0.391D-05 DiagD=F ESCF= 3.099193 Diff=-0.133D-07 RMSDP= 0.291D-05. It= 20 PL= 0.112D-05 DiagD=F ESCF= 3.099193 Diff= 0.267D-07 RMSDP= 0.219D-05. It= 21 PL= 0.787D-06 DiagD=F ESCF= 3.099193 Diff=-0.237D-07 RMSDP= 0.599D-05. It= 22 PL= 0.169D-06 DiagD=F ESCF= 3.099193 Diff=-0.104D-06 RMSDP= 0.175D-06. 4-point extrapolation. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.099193 Diff= 0.731D-07 RMSDP= 0.135D-06. It= 24 PL= 0.511D-07 DiagD=F ESCF= 3.099193 Diff= 0.183D-08 RMSDP= 0.170D-06. It= 25 PL= 0.520D-07 DiagD=F ESCF= 3.099193 Diff=-0.200D-08 RMSDP= 0.695D-07. Energy= 0.113895485934 NIter= 26. Dipole moment= 0.238872 -0.039178 0.038217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000698832 0.002050807 -0.003309257 2 1 -0.000255512 0.000741560 0.000662864 3 6 0.000157613 0.011362464 -0.000989743 4 1 -0.000234729 -0.002665764 0.000663683 5 1 -0.001501752 -0.002322336 0.000661265 6 6 -0.001568153 0.008357295 -0.002245957 7 1 0.000134120 -0.002548049 0.000355947 8 1 0.000709860 -0.002184109 0.001557745 9 6 -0.002978344 0.002343708 0.003638346 10 1 0.000093445 0.000012038 0.000402065 11 6 0.003682428 -0.001519987 -0.005209873 12 1 0.000038019 -0.000276402 0.000031682 13 6 0.001141974 -0.000958594 0.001533832 14 1 0.000058102 -0.000012913 0.000138238 15 1 -0.002392937 -0.004955789 -0.000152921 16 1 0.003614698 -0.007423929 0.002262084 ------------------------------------------------------------------- Cartesian Forces: Max 0.011362464 RMS 0.003004347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005534232 RMS 0.001050954 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 --- -0.08725 0.00113 0.00532 0.00801 0.01001 Eigenvalues --- 0.01192 0.01411 0.01550 0.01782 0.01915 Eigenvalues --- 0.01976 0.02173 0.02561 0.02848 0.03268 Eigenvalues --- 0.03421 0.03705 0.04092 0.04858 0.05205 Eigenvalues --- 0.05566 0.06287 0.06970 0.07985 0.10002 Eigenvalues --- 0.10247 0.13104 0.15427 0.26181 0.27779 Eigenvalues --- 0.29217 0.31082 0.31187 0.33040 0.34023 Eigenvalues --- 0.34066 0.36503 0.37478 0.38067 0.41067 Eigenvalues --- 0.41367 0.740591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00720 0.53817 -0.13737 -0.02582 0.00067 R6 R7 R8 R9 R10 1 -0.00438 -0.18582 -0.00256 0.02515 -0.00212 R11 R12 R13 R14 R15 1 -0.00175 0.53347 0.11969 0.00152 -0.14280 R16 R17 R18 R19 A1 1 -0.02580 0.00212 0.11428 0.00258 -0.00023 A2 A3 A4 A5 A6 1 0.02108 -0.01513 0.06478 0.04559 -0.04214 A7 A8 A9 A10 A11 1 -0.05848 -0.00764 -0.05642 -0.02012 0.01675 A12 A13 A14 A15 A16 1 -0.04894 -0.00727 0.05145 -0.09001 -0.06825 A17 A18 A19 A20 A21 1 0.02671 -0.00813 0.04878 0.03604 -0.02646 A22 A23 A24 A25 A26 1 -0.02818 -0.02987 -0.01417 -0.06623 -0.10456 A27 A28 A29 A30 A31 1 -0.03115 0.08325 0.03053 -0.00223 0.00548 A32 A33 A34 A35 A36 1 0.02676 0.01195 -0.03495 0.01946 0.02182 A37 A38 D1 D2 D3 1 -0.03823 0.13961 0.00551 -0.01812 0.00987 D4 D5 D6 D7 D8 1 -0.00878 -0.04351 -0.06714 -0.03915 -0.05780 D9 D10 D11 D12 D13 1 -0.00210 0.01879 0.05261 0.07350 -0.18670 D14 D15 D16 D17 D18 1 -0.16581 -0.06245 0.05229 -0.03043 -0.01206 D19 D20 D21 D22 D23 1 0.10268 0.01996 -0.11393 0.00082 -0.08190 D24 D25 D26 D27 D28 1 -0.05279 0.06195 -0.02077 0.10480 0.15528 D29 D30 D31 D32 D33 1 -0.02419 0.08207 0.01067 0.06553 -0.02303 D34 D35 D36 D37 D38 1 0.03183 0.01342 0.06827 -0.05841 -0.03326 D39 D40 D41 D42 D43 1 -0.02525 -0.00010 0.09597 0.12112 0.14260 D44 D45 D46 D47 D48 1 0.02156 -0.01657 -0.04208 0.01367 -0.01185 RFO step: Lambda0=3.305898017D-05 Lambda=-4.11036351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.01941343 RMS(Int)= 0.00052395 Iteration 2 RMS(Cart)= 0.00041622 RMS(Int)= 0.00025484 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07307 0.00036 0.00000 0.00157 0.00157 2.07465 R2 4.05356 -0.00045 0.00000 -0.01340 -0.01304 4.04052 R3 2.59928 0.00203 0.00000 0.01847 0.01854 2.61782 R4 2.07741 -0.00001 0.00000 0.00348 0.00412 2.08153 R5 2.07714 0.00004 0.00000 0.00068 0.00068 2.07781 R6 2.08032 -0.00017 0.00000 -0.00113 -0.00113 2.07920 R7 2.61054 0.00054 0.00000 0.00639 0.00611 2.61665 R8 4.32337 0.00367 0.00000 0.10782 0.10731 4.43069 R9 5.13073 0.00397 0.00000 0.13474 0.13490 5.26563 R10 2.07993 0.00021 0.00000 -0.00053 -0.00053 2.07939 R11 2.07936 0.00017 0.00000 -0.00084 -0.00084 2.07852 R12 3.95703 0.00120 0.00000 0.00874 0.00876 3.96579 R13 4.23024 0.00247 0.00000 0.11260 0.11245 4.34269 R14 2.07384 0.00009 0.00000 0.00160 0.00160 2.07544 R15 2.61683 -0.00553 0.00000 -0.01906 -0.01926 2.59758 R16 2.08380 -0.00074 0.00000 -0.00548 -0.00520 2.07860 R17 2.07970 0.00001 0.00000 0.00164 0.00164 2.08133 R18 2.64784 0.00087 0.00000 -0.00310 -0.00322 2.64462 R19 2.08095 0.00009 0.00000 0.00000 0.00000 2.08094 A1 1.80411 -0.00024 0.00000 -0.02439 -0.02466 1.77945 A2 2.11485 0.00054 0.00000 -0.01226 -0.01253 2.10232 A3 2.00391 -0.00095 0.00000 -0.00157 -0.00180 2.00211 A4 1.72882 -0.00076 0.00000 0.00392 0.00402 1.73284 A5 2.12014 0.00006 0.00000 0.00226 0.00186 2.12200 A6 1.60707 -0.00095 0.00000 -0.01723 -0.01743 1.58963 A7 1.57674 -0.00051 0.00000 0.00088 0.00115 1.57789 A8 1.94084 -0.00023 0.00000 -0.01030 -0.01051 1.93033 A9 1.09825 -0.00019 0.00000 -0.01364 -0.01377 1.08448 A10 2.00548 -0.00012 0.00000 0.00884 0.00865 2.01413 A11 2.10136 0.00048 0.00000 -0.00457 -0.00501 2.09635 A12 1.30559 -0.00112 0.00000 -0.02357 -0.02350 1.28209 A13 1.68003 0.00016 0.00000 -0.01564 -0.01558 1.66445 A14 2.07238 0.00041 0.00000 0.00937 0.00957 2.08196 A15 2.05967 -0.00098 0.00000 -0.01033 -0.01080 2.04887 A16 2.44446 -0.00083 0.00000 -0.00752 -0.00763 2.43682 A17 1.75187 0.00042 0.00000 0.00136 0.00160 1.75347 A18 0.78801 0.00073 0.00000 0.00209 0.00265 0.79066 A19 2.09688 0.00014 0.00000 -0.00001 -0.00021 2.09667 A20 2.08208 0.00043 0.00000 0.00628 0.00628 2.08836 A21 1.88536 0.00037 0.00000 0.01126 0.01116 1.89652 A22 1.99412 0.00012 0.00000 0.01228 0.01176 2.00588 A23 1.61018 -0.00076 0.00000 -0.02886 -0.02887 1.58131 A24 1.34335 -0.00064 0.00000 -0.02335 -0.02320 1.32015 A25 1.64514 -0.00108 0.00000 -0.02083 -0.02066 1.62448 A26 2.15042 -0.00157 0.00000 -0.03301 -0.03317 2.11725 A27 1.79266 0.00016 0.00000 -0.00467 -0.00501 1.78765 A28 1.74760 -0.00010 0.00000 0.00047 0.00072 1.74832 A29 2.10498 -0.00031 0.00000 -0.00051 -0.00067 2.10432 A30 2.01322 -0.00034 0.00000 -0.00605 -0.00627 2.00695 A31 2.12030 0.00038 0.00000 -0.00943 -0.01055 2.10975 A32 2.09339 -0.00048 0.00000 0.00112 0.00125 2.09465 A33 2.10526 0.00094 0.00000 0.00120 0.00081 2.10606 A34 2.07430 -0.00051 0.00000 -0.00420 -0.00404 2.07026 A35 2.10640 0.00000 0.00000 0.00361 0.00347 2.10987 A36 2.09636 0.00015 0.00000 -0.00529 -0.00528 2.09108 A37 2.07114 -0.00019 0.00000 -0.00061 -0.00061 2.07052 A38 1.48645 -0.00066 0.00000 -0.04523 -0.04539 1.44107 D1 -1.08213 -0.00059 0.00000 -0.04419 -0.04410 -1.12624 D2 0.92390 -0.00075 0.00000 -0.03571 -0.03576 0.88814 D3 3.03926 -0.00059 0.00000 -0.02749 -0.02727 3.01199 D4 -2.75709 -0.00125 0.00000 -0.03564 -0.03593 -2.79302 D5 3.01568 -0.00079 0.00000 -0.02355 -0.02340 2.99228 D6 -1.26147 -0.00095 0.00000 -0.01508 -0.01506 -1.27653 D7 0.85389 -0.00079 0.00000 -0.00686 -0.00658 0.84732 D8 1.34073 -0.00145 0.00000 -0.01501 -0.01524 1.32550 D9 -2.98258 0.00025 0.00000 0.02898 0.02886 -2.95372 D10 0.01106 -0.00007 0.00000 0.01081 0.01077 0.02183 D11 -1.03274 -0.00037 0.00000 -0.00351 -0.00369 -1.03642 D12 1.96090 -0.00070 0.00000 -0.02168 -0.02178 1.93913 D13 0.49070 0.00166 0.00000 0.07137 0.07152 0.56222 D14 -2.79885 0.00133 0.00000 0.05320 0.05343 -2.74542 D15 1.88136 -0.00099 0.00000 -0.03052 -0.03080 1.85056 D16 -1.77489 0.00053 0.00000 0.01327 0.01305 -1.76185 D17 0.07148 -0.00036 0.00000 -0.00204 -0.00213 0.06935 D18 0.03439 0.00013 0.00000 0.00175 0.00171 0.03611 D19 2.66133 0.00165 0.00000 0.04554 0.04556 2.70689 D20 -1.77548 0.00077 0.00000 0.03023 0.03038 -1.74510 D21 -2.60922 -0.00157 0.00000 -0.03121 -0.03130 -2.64052 D22 0.01771 -0.00004 0.00000 0.01258 0.01255 0.03026 D23 1.86409 -0.00093 0.00000 -0.00274 -0.00263 1.86146 D24 1.40227 -0.00091 0.00000 -0.02515 -0.02494 1.37733 D25 -2.25398 0.00061 0.00000 0.01864 0.01891 -2.23508 D26 -0.40761 -0.00027 0.00000 0.00332 0.00373 -0.40388 D27 -1.64827 -0.00059 0.00000 -0.02891 -0.02913 -1.67741 D28 3.07921 0.00059 0.00000 -0.01587 -0.01597 3.06324 D29 -0.72101 -0.00079 0.00000 -0.04103 -0.04068 -0.76170 D30 -2.13501 -0.00087 0.00000 -0.03259 -0.03227 -2.16728 D31 3.13030 0.00017 0.00000 0.00337 0.00328 3.13358 D32 -0.97497 -0.00015 0.00000 0.00125 0.00098 -0.97399 D33 0.98753 0.00024 0.00000 0.01239 0.01263 1.00017 D34 -3.11774 -0.00008 0.00000 0.01027 0.01033 -3.10741 D35 -1.01141 0.00028 0.00000 0.00453 0.00438 -1.00703 D36 1.16651 -0.00004 0.00000 0.00242 0.00207 1.16858 D37 -1.91896 0.00008 0.00000 0.00382 0.00406 -1.91490 D38 1.06761 -0.00039 0.00000 -0.01074 -0.01053 1.05708 D39 0.02591 0.00008 0.00000 -0.00184 -0.00190 0.02400 D40 3.01248 -0.00038 0.00000 -0.01640 -0.01649 2.99599 D41 2.83610 -0.00096 0.00000 -0.06049 -0.06052 2.77557 D42 -0.46052 -0.00143 0.00000 -0.07505 -0.07511 -0.53563 D43 -2.21178 -0.00037 0.00000 -0.00860 -0.00900 -2.22078 D44 1.24488 0.00062 0.00000 0.04611 0.04547 1.29035 D45 0.02696 0.00019 0.00000 0.00060 0.00067 0.02763 D46 -2.96878 0.00049 0.00000 0.01891 0.01895 -2.94983 D47 3.01520 -0.00027 0.00000 -0.01334 -0.01326 3.00194 D48 0.01946 0.00003 0.00000 0.00497 0.00502 0.02448 Item Value Threshold Converged? Maximum Force 0.005534 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.086444 0.001800 NO RMS Displacement 0.019450 0.001200 NO Predicted change in Energy=-1.912359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472410 -0.155213 0.150597 2 1 0 -2.548392 0.062651 0.141124 3 6 0 -0.657106 1.599945 -0.758457 4 1 0 -1.163080 1.368961 -1.706933 5 1 0 -1.225993 2.234261 -0.062328 6 6 0 0.725706 1.587671 -0.687829 7 1 0 1.322952 1.380198 -1.588418 8 1 0 1.236774 2.187800 0.079275 9 6 0 1.338507 -0.229657 0.164192 10 1 0 2.432624 -0.134170 0.162985 11 6 0 0.634958 -0.193828 1.344532 12 1 0 1.165875 -0.045787 2.298093 13 6 0 -0.763489 -0.140416 1.340658 14 1 0 -1.286093 0.071069 2.286584 15 1 0 -1.105343 -0.701285 -0.732785 16 1 0 0.912326 -0.702346 -0.732924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097857 0.000000 3 C 2.138149 2.597976 0.000000 4 H 2.422645 2.653460 1.099532 0.000000 5 H 2.411564 2.550690 1.100265 1.859416 0.000000 6 C 2.927852 3.705748 1.384669 2.157294 2.149060 7 H 3.632590 4.440107 2.158183 2.488880 3.091196 8 H 3.582523 4.341378 2.152707 3.101666 2.467272 9 C 2.811936 3.897943 2.860280 3.509220 3.563547 10 H 3.905111 4.984951 3.660962 4.322624 4.364139 11 C 2.422390 3.412872 3.051166 3.871264 3.367196 12 H 3.403566 4.296516 3.920994 4.844149 4.060941 13 C 1.385292 2.160092 2.728820 3.424281 2.796672 14 H 2.156004 2.489270 3.464875 4.200932 3.193806 15 H 1.101498 1.851946 2.344619 2.288715 3.013552 16 H 2.601333 3.650446 2.786452 3.089711 3.694018 6 7 8 9 10 6 C 0.000000 7 H 1.100368 0.000000 8 H 1.099906 1.854952 0.000000 9 C 2.098606 2.379815 2.421087 0.000000 10 H 2.569472 2.567507 2.613160 1.098276 0.000000 11 C 2.704156 3.398983 2.763188 1.374579 2.152025 12 H 3.431860 4.142835 3.149142 2.148754 2.484180 13 C 3.052662 3.904483 3.318543 2.410482 3.406184 14 H 3.898018 4.851450 3.964545 3.388732 4.287265 15 H 2.931567 3.310785 3.806805 2.645639 3.693404 16 H 2.298051 2.288553 3.019582 1.099946 1.853856 11 12 13 14 15 11 C 0.000000 12 H 1.101394 0.000000 13 C 1.399472 2.155941 0.000000 14 H 2.155938 2.454777 1.101189 0.000000 15 H 2.757065 3.843739 2.174995 3.121824 0.000000 16 H 2.156698 3.111659 2.724677 3.814268 2.017670 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 -0.550002 -1.376119 0.496670 2 1 0 -0.550003 -2.463355 0.344327 3 6 0 1.384025 -0.826912 -0.231061 4 1 0 1.871412 -1.401804 0.569516 5 1 0 1.198799 -1.380249 -1.163848 6 6 0 1.514716 0.550865 -0.275335 7 1 0 2.134368 1.071161 0.470408 8 1 0 1.403737 1.077480 -1.234581 9 6 0 -0.219570 1.416142 0.529461 10 1 0 -0.005064 2.490533 0.452774 11 6 0 -1.174459 0.835079 -0.270551 12 1 0 -1.716194 1.443056 -1.012141 13 6 0 -1.330346 -0.555348 -0.301096 14 1 0 -1.970887 -0.997528 -1.080070 15 1 0 -0.195513 -1.049924 1.487241 16 1 0 0.083158 0.948387 1.477850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105385 3.8425163 2.4565276 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 125.1125193735 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= 9.030642 Diff= 0.469D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.494632 Diff=-0.554D+01 RMSDP= 0.626D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.101112 Diff=-0.394D+00 RMSDP= 0.288D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.042937 Diff=-0.582D-01 RMSDP= 0.408D-03. It= 5 PL= 0.633D-03 DiagD=F ESCF= 3.057050 Diff= 0.141D-01 RMSDP= 0.201D-03. It= 6 PL= 0.287D-03 DiagD=F ESCF= 3.056784 Diff=-0.266D-03 RMSDP= 0.185D-03. It= 7 PL= 0.592D-04 DiagD=F ESCF= 3.056627 Diff=-0.156D-03 RMSDP= 0.173D-04. It= 8 PL= 0.296D-04 DiagD=F ESCF= 3.056692 Diff= 0.642D-04 RMSDP= 0.112D-04. It= 9 PL= 0.158D-04 DiagD=F ESCF= 3.056691 Diff=-0.682D-06 RMSDP= 0.165D-04. It= 10 PL= 0.251D-05 DiagD=F ESCF= 3.056690 Diff=-0.972D-06 RMSDP= 0.310D-05. It= 11 PL= 0.154D-05 DiagD=F ESCF= 3.056690 Diff= 0.409D-06 RMSDP= 0.236D-05. 3-point extrapolation. It= 12 PL= 0.996D-06 DiagD=F ESCF= 3.056690 Diff=-0.275D-07 RMSDP= 0.615D-05. It= 13 PL= 0.385D-05 DiagD=F ESCF= 3.056690 Diff=-0.119D-07 RMSDP= 0.272D-05. It= 14 PL= 0.110D-05 DiagD=F ESCF= 3.056690 Diff= 0.238D-07 RMSDP= 0.205D-05. It= 15 PL= 0.753D-06 DiagD=F ESCF= 3.056690 Diff=-0.208D-07 RMSDP= 0.587D-05. It= 16 PL= 0.170D-06 DiagD=F ESCF= 3.056690 Diff=-0.988D-07 RMSDP= 0.118D-06. It= 17 PL= 0.946D-07 DiagD=F ESCF= 3.056690 Diff= 0.712D-07 RMSDP= 0.914D-07. Energy= 0.112333496187 NIter= 18. Dipole moment= 0.225985 -0.018888 0.045297 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003815342 0.001913172 0.003585428 2 1 -0.000047689 0.000041997 0.000577165 3 6 0.002500362 0.004338081 0.000411294 4 1 -0.000142454 -0.000899996 0.000477908 5 1 -0.000783392 -0.001420412 0.000090929 6 6 -0.003218611 0.003237851 -0.001086692 7 1 -0.000072622 -0.000701785 -0.000069248 8 1 0.000248116 -0.000778209 0.000450007 9 6 0.005000681 -0.000324388 -0.006352325 10 1 0.000253363 0.000459751 0.000117481 11 6 -0.004513766 0.000303092 0.006567499 12 1 -0.000105361 -0.000058616 0.000229858 13 6 -0.003676773 -0.000531728 -0.005355483 14 1 -0.000068140 -0.000123211 -0.000089053 15 1 -0.001023758 -0.001270132 0.001306206 16 1 0.001834701 -0.004185466 -0.000860973 ------------------------------------------------------------------- Cartesian Forces: Max 0.006567499 RMS 0.002422405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007365420 RMS 0.001091368 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 --- -0.08677 0.00042 0.00354 0.00563 0.01032 Eigenvalues --- 0.01264 0.01367 0.01647 0.01818 0.01872 Eigenvalues --- 0.01972 0.02171 0.02578 0.02823 0.03249 Eigenvalues --- 0.03413 0.03714 0.04089 0.04829 0.05159 Eigenvalues --- 0.05529 0.06261 0.06933 0.07938 0.09979 Eigenvalues --- 0.10225 0.13030 0.15327 0.26203 0.27921 Eigenvalues --- 0.29164 0.31081 0.31188 0.33127 0.33894 Eigenvalues --- 0.34065 0.36489 0.37464 0.38141 0.41070 Eigenvalues --- 0.41361 0.740081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00710 0.53729 -0.13441 -0.02990 0.00066 R6 R7 R8 R9 R10 1 -0.00421 -0.18424 -0.00452 0.01561 -0.00211 R11 R12 R13 R14 R15 1 -0.00174 0.53194 0.11541 0.00153 -0.14549 R16 R17 R18 R19 A1 1 -0.03015 0.00217 0.11555 0.00248 0.00329 A2 A3 A4 A5 A6 1 0.02416 -0.01348 0.06355 0.04925 -0.03971 A7 A8 A9 A10 A11 1 -0.06034 -0.00701 -0.05347 -0.02288 0.01697 A12 A13 A14 A15 A16 1 -0.04880 -0.00869 0.05028 -0.08508 -0.06710 A17 A18 A19 A20 A21 1 0.02339 -0.01147 0.04716 0.03528 -0.02657 A22 A23 A24 A25 A26 1 -0.03173 -0.02680 -0.01442 -0.06677 -0.09907 A27 A28 A29 A30 A31 1 -0.02950 0.08376 0.03206 0.00199 0.00706 A32 A33 A34 A35 A36 1 0.02689 0.01219 -0.03487 0.02034 0.02169 A37 A38 D1 D2 D3 1 -0.03844 0.14207 0.00793 -0.01709 0.00936 D4 D5 D6 D7 D8 1 -0.00496 -0.04247 -0.06749 -0.04103 -0.05536 D9 D10 D11 D12 D13 1 -0.00268 0.01887 0.05415 0.07570 -0.19013 D14 D15 D16 D17 D18 1 -0.16858 -0.05840 0.05477 -0.02940 -0.01205 D19 D20 D21 D22 D23 1 0.10112 0.01694 -0.11306 0.00011 -0.08407 D24 D25 D26 D27 D28 1 -0.05469 0.05848 -0.02569 0.10886 0.15518 D29 D30 D31 D32 D33 1 -0.01964 0.08175 0.00886 0.06567 -0.02517 D34 D35 D36 D37 D38 1 0.03164 0.01080 0.06761 -0.05918 -0.03358 D39 D40 D41 D42 D43 1 -0.02333 0.00228 0.10084 0.12645 0.14461 D44 D45 D46 D47 D48 1 0.02065 -0.01523 -0.04206 0.01586 -0.01097 RFO step: Lambda0=1.709251419D-07 Lambda=-3.53652215D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.02196066 RMS(Int)= 0.00049371 Iteration 2 RMS(Cart)= 0.00042806 RMS(Int)= 0.00022461 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00022461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 0.00005 0.00000 0.00103 0.00103 2.07568 R2 4.04052 -0.00028 0.00000 -0.03322 -0.03327 4.00725 R3 2.61782 -0.00548 0.00000 -0.01760 -0.01786 2.59996 R4 2.08153 -0.00022 0.00000 -0.00660 -0.00647 2.07506 R5 2.07781 -0.00016 0.00000 0.00146 0.00146 2.07928 R6 2.07920 -0.00036 0.00000 -0.00131 -0.00131 2.07789 R7 2.61665 -0.00203 0.00000 -0.01007 -0.01030 2.60635 R8 4.43069 0.00061 0.00000 0.01217 0.01220 4.44288 R9 5.26563 0.00205 0.00000 0.17242 0.17232 5.43796 R10 2.07939 0.00015 0.00000 0.00097 0.00097 2.08036 R11 2.07852 0.00000 0.00000 0.00031 0.00031 2.07884 R12 3.96579 0.00032 0.00000 0.02579 0.02573 3.99152 R13 4.34269 0.00188 0.00000 0.13173 0.13176 4.47445 R14 2.07544 0.00029 0.00000 0.00054 0.00054 2.07598 R15 2.59758 0.00737 0.00000 0.02896 0.02913 2.62671 R16 2.07860 0.00000 0.00000 0.00921 0.00993 2.08852 R17 2.08133 0.00014 0.00000 -0.00040 -0.00040 2.08094 R18 2.64462 0.00027 0.00000 -0.00437 -0.00446 2.64016 R19 2.08094 -0.00007 0.00000 0.00117 0.00117 2.08211 A1 1.77945 0.00013 0.00000 -0.00595 -0.00602 1.77343 A2 2.10232 -0.00081 0.00000 -0.00389 -0.00384 2.09848 A3 2.00211 0.00032 0.00000 0.00887 0.00867 2.01078 A4 1.73284 0.00040 0.00000 0.00835 0.00846 1.74130 A5 2.12200 0.00016 0.00000 -0.01416 -0.01444 2.10756 A6 1.58963 -0.00033 0.00000 -0.01410 -0.01413 1.57550 A7 1.57789 -0.00094 0.00000 -0.01195 -0.01186 1.56603 A8 1.93033 0.00066 0.00000 0.00003 -0.00020 1.93013 A9 1.08448 0.00080 0.00000 -0.00286 -0.00279 1.08169 A10 2.01413 -0.00011 0.00000 -0.00382 -0.00413 2.01000 A11 2.09635 -0.00016 0.00000 -0.00585 -0.00621 2.09014 A12 1.28209 -0.00011 0.00000 -0.00243 -0.00242 1.27967 A13 1.66445 -0.00043 0.00000 0.00048 0.00077 1.66522 A14 2.08196 0.00050 0.00000 0.02063 0.02100 2.10296 A15 2.04887 -0.00102 0.00000 -0.01143 -0.01161 2.03726 A16 2.43682 0.00015 0.00000 -0.01289 -0.01308 2.42375 A17 1.75347 0.00042 0.00000 -0.01499 -0.01501 1.73846 A18 0.79066 0.00048 0.00000 -0.00829 -0.00784 0.78282 A19 2.09667 0.00050 0.00000 -0.00720 -0.00729 2.08938 A20 2.08836 -0.00042 0.00000 0.00436 0.00443 2.09278 A21 1.89652 0.00041 0.00000 0.00612 0.00603 1.90256 A22 2.00588 0.00006 0.00000 0.00816 0.00815 2.01403 A23 1.58131 -0.00067 0.00000 -0.00313 -0.00327 1.57804 A24 1.32015 -0.00062 0.00000 -0.01840 -0.01768 1.30247 A25 1.62448 -0.00007 0.00000 -0.01437 -0.01416 1.61033 A26 2.11725 -0.00029 0.00000 -0.02934 -0.02977 2.08748 A27 1.78765 0.00032 0.00000 -0.01713 -0.01764 1.77002 A28 1.74832 -0.00139 0.00000 -0.01395 -0.01408 1.73424 A29 2.10432 0.00088 0.00000 -0.01111 -0.01151 2.09281 A30 2.00695 -0.00018 0.00000 -0.00320 -0.00314 2.00381 A31 2.10975 -0.00064 0.00000 0.00692 0.00695 2.11671 A32 2.09465 0.00071 0.00000 -0.00666 -0.00670 2.08795 A33 2.10606 -0.00094 0.00000 0.00565 0.00573 2.11179 A34 2.07026 0.00018 0.00000 0.00023 0.00018 2.07044 A35 2.10987 0.00133 0.00000 -0.00366 -0.00403 2.10584 A36 2.09108 -0.00077 0.00000 0.00243 0.00259 2.09367 A37 2.07052 -0.00061 0.00000 0.00005 0.00024 2.07076 A38 1.44107 -0.00116 0.00000 -0.06722 -0.06661 1.37446 D1 -1.12624 -0.00010 0.00000 0.01091 0.01086 -1.11537 D2 0.88814 -0.00023 0.00000 0.00656 0.00648 0.89462 D3 3.01199 0.00005 0.00000 0.02383 0.02414 3.03613 D4 -2.79302 0.00024 0.00000 0.00282 0.00236 -2.79066 D5 2.99228 0.00058 0.00000 0.01407 0.01398 3.00626 D6 -1.27653 0.00045 0.00000 0.00972 0.00959 -1.26694 D7 0.84732 0.00074 0.00000 0.02699 0.02726 0.87457 D8 1.32550 0.00092 0.00000 0.00598 0.00548 1.33098 D9 -2.95372 0.00016 0.00000 -0.00016 -0.00021 -2.95393 D10 0.02183 -0.00023 0.00000 -0.00842 -0.00844 0.01339 D11 -1.03642 0.00028 0.00000 -0.00322 -0.00329 -1.03971 D12 1.93913 -0.00011 0.00000 -0.01148 -0.01152 1.92761 D13 0.56222 0.00115 0.00000 0.02713 0.02699 0.58921 D14 -2.74542 0.00077 0.00000 0.01886 0.01876 -2.72665 D15 1.85056 0.00014 0.00000 -0.02498 -0.02528 1.82528 D16 -1.76185 0.00049 0.00000 -0.01007 -0.01030 -1.77214 D17 0.06935 0.00046 0.00000 -0.02177 -0.02176 0.04759 D18 0.03611 0.00018 0.00000 -0.00394 -0.00399 0.03211 D19 2.70689 0.00053 0.00000 0.01097 0.01099 2.71788 D20 -1.74510 0.00051 0.00000 -0.00074 -0.00047 -1.74558 D21 -2.64052 -0.00036 0.00000 -0.02940 -0.02961 -2.67013 D22 0.03026 -0.00001 0.00000 -0.01450 -0.01463 0.01564 D23 1.86146 -0.00003 0.00000 -0.02620 -0.02609 1.83537 D24 1.37733 0.00028 0.00000 -0.01535 -0.01531 1.36202 D25 -2.23508 0.00063 0.00000 -0.00044 -0.00033 -2.23540 D26 -0.40388 0.00061 0.00000 -0.01215 -0.01179 -0.41567 D27 -1.67741 0.00019 0.00000 -0.00870 -0.00889 -1.68630 D28 3.06324 0.00024 0.00000 0.00789 0.00791 3.07116 D29 -0.76170 -0.00060 0.00000 -0.02018 -0.01960 -0.78129 D30 -2.16728 0.00091 0.00000 -0.00203 -0.00217 -2.16945 D31 3.13358 0.00063 0.00000 0.05195 0.05169 -3.09791 D32 -0.97399 0.00117 0.00000 0.02804 0.02787 -0.94612 D33 1.00017 0.00028 0.00000 0.05961 0.05955 1.05972 D34 -3.10741 0.00081 0.00000 0.03570 0.03573 -3.07168 D35 -1.00703 0.00026 0.00000 0.05216 0.05202 -0.95502 D36 1.16858 0.00080 0.00000 0.02825 0.02819 1.19677 D37 -1.91490 -0.00013 0.00000 -0.00001 0.00012 -1.91478 D38 1.05708 -0.00047 0.00000 -0.00539 -0.00523 1.05185 D39 0.02400 -0.00034 0.00000 -0.03562 -0.03565 -0.01164 D40 2.99599 -0.00068 0.00000 -0.04101 -0.04100 2.95499 D41 2.77557 -0.00017 0.00000 -0.05861 -0.05879 2.71678 D42 -0.53563 -0.00051 0.00000 -0.06400 -0.06415 -0.59977 D43 -2.22078 -0.00034 0.00000 -0.00226 -0.00263 -2.22341 D44 1.29035 -0.00073 0.00000 0.02136 0.02134 1.31169 D45 0.02763 -0.00020 0.00000 -0.01574 -0.01577 0.01186 D46 -2.94983 0.00020 0.00000 -0.00780 -0.00787 -2.95771 D47 3.00194 -0.00048 0.00000 -0.02172 -0.02173 2.98021 D48 0.02448 -0.00008 0.00000 -0.01378 -0.01384 0.01064 Item Value Threshold Converged? Maximum Force 0.007365 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.119685 0.001800 NO RMS Displacement 0.021994 0.001200 NO Predicted change in Energy=-1.272635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464521 -0.138738 0.142780 2 1 0 -2.540515 0.081593 0.129577 3 6 0 -0.659451 1.612310 -0.741753 4 1 0 -1.178121 1.380986 -1.684167 5 1 0 -1.231363 2.227402 -0.032080 6 6 0 0.718801 1.589375 -0.695460 7 1 0 1.291868 1.369497 -1.609344 8 1 0 1.251930 2.178408 0.065443 9 6 0 1.348206 -0.237704 0.157249 10 1 0 2.438500 -0.104544 0.176341 11 6 0 0.623928 -0.195339 1.342875 12 1 0 1.150546 -0.039123 2.297273 13 6 0 -0.772015 -0.139293 1.331632 14 1 0 -1.299884 0.069440 2.275965 15 1 0 -1.091108 -0.698734 -0.724823 16 1 0 0.961015 -0.765680 -0.733138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098400 0.000000 3 C 2.120544 2.576958 0.000000 4 H 2.393600 2.614232 1.100306 0.000000 5 H 2.384021 2.518830 1.099571 1.857053 0.000000 6 C 2.907906 3.684730 1.379221 2.149251 2.156454 7 H 3.597554 4.401103 2.149261 2.471149 3.096847 8 H 3.571310 4.333981 2.150677 3.098736 2.485691 9 C 2.814505 3.901906 2.874273 3.520411 3.573062 10 H 3.903316 4.982713 3.658933 4.329924 4.353081 11 C 2.409367 3.400365 3.043079 3.859425 3.346980 12 H 3.389740 4.282221 3.903717 4.826102 4.029456 13 C 1.375839 2.149725 2.716562 3.401649 2.769830 14 H 2.149633 2.479173 3.449235 4.173443 3.160469 15 H 1.098074 1.854640 2.351072 2.291975 3.010288 16 H 2.653961 3.704438 2.877642 3.176245 3.775784 6 7 8 9 10 6 C 0.000000 7 H 1.100880 0.000000 8 H 1.100073 1.860334 0.000000 9 C 2.112222 2.388958 2.419771 0.000000 10 H 2.566469 2.583841 2.575289 1.098562 0.000000 11 C 2.710906 3.407412 2.767831 1.389994 2.159101 12 H 3.434365 4.155219 3.147822 2.158288 2.482228 13 C 3.052856 3.896845 3.327360 2.425737 3.412230 14 H 3.900597 4.847985 3.980692 3.405242 4.291178 15 H 2.917546 3.276970 3.793718 2.634549 3.690975 16 H 2.367778 2.331563 3.064314 1.105199 1.856669 11 12 13 14 15 11 C 0.000000 12 H 1.101184 0.000000 13 C 1.397113 2.153773 0.000000 14 H 2.154487 2.452926 1.101807 0.000000 15 H 2.733153 3.820099 2.154948 3.104578 0.000000 16 H 2.179162 3.122050 2.767495 3.855358 2.053231 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 -0.512231 -1.372402 0.504788 2 1 0 -0.487900 -2.461756 0.366222 3 6 0 1.391965 -0.805300 -0.236250 4 1 0 1.880500 -1.373791 0.569246 5 1 0 1.196800 -1.373197 -1.157369 6 6 0 1.508799 0.568483 -0.272592 7 1 0 2.115355 1.084807 0.487300 8 1 0 1.391757 1.103874 -1.226435 9 6 0 -0.248320 1.429645 0.522654 10 1 0 -0.043679 2.501049 0.392065 11 6 0 -1.192082 0.801247 -0.281405 12 1 0 -1.737812 1.385511 -1.038650 13 6 0 -1.315490 -0.590358 -0.292780 14 1 0 -1.946598 -1.058369 -1.065210 15 1 0 -0.187163 -1.019181 1.492377 16 1 0 0.022901 1.023162 1.513954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035686 3.8511622 2.4609208 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 125.1150673091 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= 8.818073 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.439110 Diff=-0.538D+01 RMSDP= 0.585D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.079267 Diff=-0.360D+00 RMSDP= 0.246D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.033372 Diff=-0.459D-01 RMSDP= 0.238D-03. It= 5 PL= 0.597D-03 DiagD=F ESCF= 3.045398 Diff= 0.120D-01 RMSDP= 0.111D-03. It= 6 PL= 0.262D-03 DiagD=F ESCF= 3.045315 Diff=-0.836D-04 RMSDP= 0.106D-03. It= 7 PL= 0.664D-04 DiagD=F ESCF= 3.045265 Diff=-0.499D-04 RMSDP= 0.197D-04. It= 8 PL= 0.366D-04 DiagD=F ESCF= 3.045283 Diff= 0.183D-04 RMSDP= 0.146D-04. 3-point extrapolation. It= 9 PL= 0.211D-04 DiagD=F ESCF= 3.045282 Diff=-0.106D-05 RMSDP= 0.256D-04. It= 10 PL= 0.677D-04 DiagD=F ESCF= 3.045281 Diff=-0.136D-05 RMSDP= 0.193D-04. It= 11 PL= 0.276D-04 DiagD=F ESCF= 3.045283 Diff= 0.238D-05 RMSDP= 0.144D-04. It= 12 PL= 0.166D-04 DiagD=F ESCF= 3.045282 Diff=-0.103D-05 RMSDP= 0.272D-04. It= 13 PL= 0.209D-05 DiagD=F ESCF= 3.045280 Diff=-0.240D-05 RMSDP= 0.414D-05. 4-point extrapolation. It= 14 PL= 0.129D-05 DiagD=F ESCF= 3.045281 Diff= 0.117D-05 RMSDP= 0.315D-05. It= 15 PL= 0.263D-05 DiagD=F ESCF= 3.045281 Diff=-0.161D-06 RMSDP= 0.134D-04. It= 16 PL= 0.170D-05 DiagD=F ESCF= 3.045280 Diff=-0.558D-06 RMSDP= 0.224D-05. It= 17 PL= 0.921D-06 DiagD=F ESCF= 3.045281 Diff= 0.637D-06 RMSDP= 0.168D-05. 3-point extrapolation. It= 18 PL= 0.613D-06 DiagD=F ESCF= 3.045281 Diff=-0.140D-07 RMSDP= 0.381D-05. It= 19 PL= 0.226D-05 DiagD=F ESCF= 3.045281 Diff=-0.839D-08 RMSDP= 0.200D-05. It= 20 PL= 0.737D-06 DiagD=F ESCF= 3.045281 Diff= 0.162D-07 RMSDP= 0.151D-05. It= 21 PL= 0.522D-06 DiagD=F ESCF= 3.045281 Diff=-0.113D-07 RMSDP= 0.380D-05. It= 22 PL= 0.188D-06 DiagD=F ESCF= 3.045281 Diff=-0.429D-07 RMSDP= 0.220D-06. 4-point extrapolation. It= 23 PL= 0.135D-06 DiagD=F ESCF= 3.045281 Diff= 0.281D-07 RMSDP= 0.169D-06. It= 24 PL= 0.752D-07 DiagD=F ESCF= 3.045281 Diff= 0.123D-08 RMSDP= 0.318D-06. It= 25 PL= 0.411D-07 DiagD=F ESCF= 3.045281 Diff=-0.170D-08 RMSDP= 0.525D-07. Energy= 0.111914201496 NIter= 26. Dipole moment= 0.216950 -0.013294 0.049654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004490522 0.000624325 -0.004800449 2 1 -0.000344260 -0.000172506 -0.000311035 3 6 -0.005428723 0.001117644 -0.000560193 4 1 -0.000352068 0.000317282 -0.000241388 5 1 0.000413433 0.000488009 0.000086475 6 6 0.003983877 -0.000661333 0.000449777 7 1 0.000463839 -0.000236242 0.000531523 8 1 0.000347065 -0.000616237 -0.000127052 9 6 -0.004868693 0.000506317 0.004986815 10 1 -0.000124862 -0.000267252 0.000213009 11 6 0.005372458 -0.000668436 -0.006386333 12 1 0.000163695 0.000145143 -0.000175254 13 6 0.004154686 0.000120949 0.005468512 14 1 0.000224926 -0.000090465 0.000115411 15 1 -0.000800871 -0.001776012 -0.002089073 16 1 0.001286019 0.001168816 0.002839255 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386333 RMS 0.002409993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007520125 RMS 0.001261338 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 --- -0.08651 -0.00285 0.00461 0.00558 0.01017 Eigenvalues --- 0.01267 0.01360 0.01614 0.01802 0.01895 Eigenvalues --- 0.01961 0.02202 0.02571 0.02880 0.03244 Eigenvalues --- 0.03404 0.03831 0.04074 0.04817 0.05136 Eigenvalues --- 0.05492 0.06248 0.06892 0.07964 0.09969 Eigenvalues --- 0.10222 0.13029 0.15258 0.26299 0.28352 Eigenvalues --- 0.29145 0.31087 0.31189 0.33530 0.33814 Eigenvalues --- 0.34069 0.36513 0.37474 0.38341 0.41116 Eigenvalues --- 0.41367 0.739481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00697 0.53891 -0.13407 -0.03192 0.00053 R6 R7 R8 R9 R10 1 -0.00408 -0.18433 -0.00768 -0.00660 -0.00198 R11 R12 R13 R14 R15 1 -0.00153 0.52746 0.10586 0.00133 -0.14445 R16 R17 R18 R19 A1 1 -0.03385 0.00202 0.11694 0.00253 0.00500 A2 A3 A4 A5 A6 1 0.02491 -0.01025 0.06245 0.05192 -0.03711 A7 A8 A9 A10 A11 1 -0.06200 -0.00555 -0.05071 -0.02565 0.01653 A12 A13 A14 A15 A16 1 -0.04786 -0.01137 0.04965 -0.08301 -0.06472 A17 A18 A19 A20 A21 1 0.02315 -0.01299 0.04776 0.03408 -0.02784 A22 A23 A24 A25 A26 1 -0.03355 -0.02486 -0.01349 -0.06534 -0.09134 A27 A28 A29 A30 A31 1 -0.02368 0.08258 0.03609 0.00403 0.00498 A32 A33 A34 A35 A36 1 0.02800 0.01030 -0.03382 0.02300 0.02066 A37 A38 D1 D2 D3 1 -0.03972 0.14608 0.00881 -0.01691 0.00862 D4 D5 D6 D7 D8 1 -0.00073 -0.04242 -0.06814 -0.04262 -0.05196 D9 D10 D11 D12 D13 1 -0.00341 0.01899 0.05494 0.07734 -0.19377 D14 D15 D16 D17 D18 1 -0.17137 -0.05286 0.05785 -0.02621 -0.01083 D19 D20 D21 D22 D23 1 0.09988 0.01582 -0.10983 0.00089 -0.08317 D24 D25 D26 D27 D28 1 -0.05275 0.05796 -0.02610 0.11404 0.15623 D29 D30 D31 D32 D33 1 -0.01477 0.08545 0.00474 0.06451 -0.03051 D34 D35 D36 D37 D38 1 0.02927 0.00601 0.06578 -0.05935 -0.03283 D39 D40 D41 D42 D43 1 -0.01965 0.00687 0.10866 0.13518 0.14645 D44 D45 D46 D47 D48 1 0.01710 -0.01402 -0.04196 0.01826 -0.00968 RFO step: Lambda0=7.864831777D-06 Lambda=-3.78046656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.02550114 RMS(Int)= 0.00049273 Iteration 2 RMS(Cart)= 0.00047712 RMS(Int)= 0.00018279 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 0.00031 0.00000 0.00071 0.00071 2.07639 R2 4.00725 -0.00024 0.00000 -0.01430 -0.01418 3.99307 R3 2.59996 0.00683 0.00000 0.02035 0.02050 2.62046 R4 2.07506 0.00077 0.00000 0.00303 0.00310 2.07816 R5 2.07928 0.00031 0.00000 0.00109 0.00109 2.08036 R6 2.07789 0.00011 0.00000 0.00050 0.00050 2.07839 R7 2.60635 0.00441 0.00000 0.00831 0.00823 2.61458 R8 4.44288 0.00151 0.00000 0.02232 0.02227 4.46515 R9 5.43796 0.00141 0.00000 0.13902 0.13865 5.57660 R10 2.08036 -0.00015 0.00000 -0.00172 -0.00172 2.07864 R11 2.07884 -0.00025 0.00000 -0.00271 -0.00271 2.07613 R12 3.99152 -0.00040 0.00000 0.02521 0.02523 4.01675 R13 4.47445 -0.00141 0.00000 0.07448 0.07464 4.54909 R14 2.07598 -0.00015 0.00000 0.00139 0.00139 2.07737 R15 2.62671 -0.00752 0.00000 -0.02251 -0.02251 2.60419 R16 2.08852 -0.00109 0.00000 -0.00454 -0.00440 2.08412 R17 2.08094 -0.00005 0.00000 0.00149 0.00149 2.08243 R18 2.64016 0.00076 0.00000 -0.00050 -0.00035 2.63981 R19 2.08211 -0.00003 0.00000 -0.00085 -0.00085 2.08127 A1 1.77343 0.00016 0.00000 -0.01038 -0.01039 1.76304 A2 2.09848 0.00117 0.00000 -0.00449 -0.00444 2.09404 A3 2.01078 -0.00135 0.00000 -0.00445 -0.00456 2.00623 A4 1.74130 -0.00116 0.00000 0.00302 0.00296 1.74425 A5 2.10756 0.00026 0.00000 0.00520 0.00523 2.11279 A6 1.57550 0.00002 0.00000 -0.00463 -0.00437 1.57112 A7 1.56603 0.00063 0.00000 0.01833 0.01873 1.58477 A8 1.93013 -0.00077 0.00000 -0.01190 -0.01264 1.91749 A9 1.08169 -0.00027 0.00000 -0.01621 -0.01591 1.06579 A10 2.01000 -0.00016 0.00000 0.00435 0.00444 2.01444 A11 2.09014 0.00055 0.00000 -0.00367 -0.00371 2.08642 A12 1.27967 -0.00045 0.00000 0.00434 0.00455 1.28422 A13 1.66522 0.00113 0.00000 0.03194 0.03186 1.69708 A14 2.10296 -0.00034 0.00000 -0.00072 -0.00074 2.10222 A15 2.03726 0.00049 0.00000 0.01973 0.01992 2.05718 A16 2.42375 -0.00049 0.00000 -0.02732 -0.02741 2.39633 A17 1.73846 -0.00003 0.00000 -0.02222 -0.02267 1.71579 A18 0.78282 0.00076 0.00000 -0.00575 -0.00520 0.77761 A19 2.08938 -0.00013 0.00000 -0.00152 -0.00142 2.08795 A20 2.09278 0.00064 0.00000 0.00962 0.00951 2.10229 A21 1.90256 0.00016 0.00000 0.01088 0.01050 1.91306 A22 2.01403 -0.00037 0.00000 0.00268 0.00240 2.01643 A23 1.57804 0.00010 0.00000 -0.01200 -0.01195 1.56610 A24 1.30247 0.00027 0.00000 -0.02459 -0.02424 1.27823 A25 1.61033 -0.00067 0.00000 -0.02467 -0.02436 1.58597 A26 2.08748 -0.00079 0.00000 -0.03840 -0.03856 2.04893 A27 1.77002 -0.00020 0.00000 -0.01833 -0.01838 1.75164 A28 1.73424 0.00081 0.00000 0.00903 0.00886 1.74310 A29 2.09281 -0.00086 0.00000 -0.00457 -0.00445 2.08836 A30 2.00381 0.00008 0.00000 0.00301 0.00274 2.00655 A31 2.11671 0.00068 0.00000 -0.00614 -0.00620 2.11050 A32 2.08795 -0.00080 0.00000 0.00054 0.00066 2.08861 A33 2.11179 0.00111 0.00000 0.00283 0.00261 2.11440 A34 2.07044 -0.00029 0.00000 -0.00359 -0.00350 2.06694 A35 2.10584 -0.00044 0.00000 -0.00142 -0.00149 2.10435 A36 2.09367 0.00050 0.00000 -0.00190 -0.00189 2.09178 A37 2.07076 -0.00001 0.00000 0.00254 0.00257 2.07333 A38 1.37446 0.00098 0.00000 -0.03888 -0.03910 1.33535 D1 -1.11537 0.00003 0.00000 0.02167 0.02168 -1.09369 D2 0.89462 -0.00012 0.00000 0.02608 0.02618 0.92080 D3 3.03613 -0.00039 0.00000 0.03062 0.03057 3.06670 D4 -2.79066 -0.00125 0.00000 -0.01786 -0.01806 -2.80872 D5 3.00626 -0.00086 0.00000 0.02899 0.02896 3.03522 D6 -1.26694 -0.00101 0.00000 0.03340 0.03346 -1.23348 D7 0.87457 -0.00128 0.00000 0.03794 0.03785 0.91242 D8 1.33098 -0.00214 0.00000 -0.01054 -0.01078 1.32020 D9 -2.95393 -0.00028 0.00000 0.00492 0.00493 -2.94901 D10 0.01339 -0.00001 0.00000 -0.00009 -0.00011 0.01327 D11 -1.03971 -0.00042 0.00000 -0.00746 -0.00747 -1.04718 D12 1.92761 -0.00015 0.00000 -0.01247 -0.01251 1.91510 D13 0.58921 -0.00020 0.00000 0.01672 0.01674 0.60596 D14 -2.72665 0.00008 0.00000 0.01171 0.01170 -2.71495 D15 1.82528 -0.00037 0.00000 -0.06150 -0.06159 1.76369 D16 -1.77214 -0.00012 0.00000 -0.03419 -0.03415 -1.80629 D17 0.04759 -0.00054 0.00000 -0.05299 -0.05290 -0.00531 D18 0.03211 -0.00016 0.00000 -0.04579 -0.04585 -0.01374 D19 2.71788 0.00009 0.00000 -0.01848 -0.01841 2.69946 D20 -1.74558 -0.00033 0.00000 -0.03727 -0.03717 -1.78274 D21 -2.67013 -0.00027 0.00000 -0.04676 -0.04690 -2.71703 D22 0.01564 -0.00002 0.00000 -0.01945 -0.01946 -0.00382 D23 1.83537 -0.00044 0.00000 -0.03825 -0.03821 1.79715 D24 1.36202 -0.00068 0.00000 -0.05307 -0.05310 1.30892 D25 -2.23540 -0.00043 0.00000 -0.02576 -0.02566 -2.26106 D26 -0.41567 -0.00085 0.00000 -0.04456 -0.04441 -0.46009 D27 -1.68630 -0.00075 0.00000 -0.02625 -0.02633 -1.71263 D28 3.07116 -0.00014 0.00000 -0.00190 -0.00153 3.06962 D29 -0.78129 0.00090 0.00000 0.02658 0.02619 -0.75511 D30 -2.16945 -0.00169 0.00000 -0.03799 -0.03793 -2.20738 D31 -3.09791 -0.00035 0.00000 0.05146 0.05159 -3.04632 D32 -0.94612 -0.00106 0.00000 0.04368 0.04382 -0.90230 D33 1.05972 -0.00029 0.00000 0.05560 0.05577 1.11548 D34 -3.07168 -0.00099 0.00000 0.04782 0.04800 -3.02368 D35 -0.95502 0.00009 0.00000 0.05415 0.05409 -0.90093 D36 1.19677 -0.00061 0.00000 0.04637 0.04632 1.24310 D37 -1.91478 0.00022 0.00000 -0.01133 -0.01133 -1.92611 D38 1.05185 0.00025 0.00000 -0.01313 -0.01319 1.03866 D39 -0.01164 0.00019 0.00000 -0.02925 -0.02936 -0.04101 D40 2.95499 0.00023 0.00000 -0.03104 -0.03123 2.92376 D41 2.71678 -0.00007 0.00000 -0.05028 -0.05033 2.66646 D42 -0.59977 -0.00003 0.00000 -0.05207 -0.05219 -0.65196 D43 -2.22341 -0.00013 0.00000 0.00645 0.00610 -2.21731 D44 1.31169 0.00034 0.00000 0.02803 0.02762 1.33930 D45 0.01186 0.00024 0.00000 -0.01019 -0.01025 0.00162 D46 -2.95771 -0.00009 0.00000 -0.00482 -0.00482 -2.96253 D47 2.98021 0.00022 0.00000 -0.01157 -0.01169 2.96852 D48 0.01064 -0.00010 0.00000 -0.00620 -0.00626 0.00438 Item Value Threshold Converged? Maximum Force 0.007520 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.080012 0.001800 NO RMS Displacement 0.025559 0.001200 NO Predicted change in Energy=-7.452597D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458340 -0.135702 0.123492 2 1 0 -2.534590 0.085247 0.109984 3 6 0 -0.672795 1.630831 -0.729281 4 1 0 -1.211154 1.418572 -1.665792 5 1 0 -1.219836 2.244973 0.000937 6 6 0 0.709965 1.586539 -0.712179 7 1 0 1.257169 1.327156 -1.630448 8 1 0 1.276545 2.167146 0.028693 9 6 0 1.354468 -0.234654 0.174350 10 1 0 2.440505 -0.066927 0.203425 11 6 0 0.627356 -0.198160 1.344428 12 1 0 1.145603 -0.039840 2.303958 13 6 0 -0.768553 -0.148030 1.326381 14 1 0 -1.304410 0.051585 2.267659 15 1 0 -1.088665 -0.695064 -0.748186 16 1 0 0.994551 -0.803817 -0.699055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098778 0.000000 3 C 2.113041 2.561147 0.000000 4 H 2.382940 2.585076 1.100880 0.000000 5 H 2.395728 2.530787 1.099837 1.860376 0.000000 6 C 2.892405 3.668373 1.383575 2.151345 2.160139 7 H 3.548274 4.353030 2.151530 2.470267 3.104731 8 H 3.576547 4.343461 2.159186 3.101658 2.497748 9 C 2.815008 3.902723 2.899376 3.563943 3.578500 10 H 3.900271 4.978298 3.666737 4.362945 4.334049 11 C 2.417585 3.406182 3.055466 3.880124 3.344546 12 H 3.397667 4.286372 3.911298 4.841506 4.014919 13 C 1.386687 2.157064 2.720159 3.406352 2.772530 14 H 2.157828 2.483955 3.445955 4.165259 3.155334 15 H 1.099713 1.853655 2.362857 2.307479 3.036808 16 H 2.672010 3.728245 2.951011 3.276999 3.832573 6 7 8 9 10 6 C 0.000000 7 H 1.099968 0.000000 8 H 1.098639 1.859760 0.000000 9 C 2.125574 2.388727 2.407474 0.000000 10 H 2.562626 2.589757 2.525157 1.099297 0.000000 11 C 2.724263 3.401932 2.783393 1.378080 2.146303 12 H 3.454269 4.166614 3.172501 2.148676 2.467741 13 C 3.057854 3.875895 3.350591 2.417002 3.400833 14 H 3.910655 4.835701 4.018693 3.396102 4.277791 15 H 2.905526 3.220357 3.793416 2.651782 3.708795 16 H 2.407274 2.340408 3.071768 1.102870 1.856949 11 12 13 14 15 11 C 0.000000 12 H 1.101972 0.000000 13 C 1.396926 2.152058 0.000000 14 H 2.155562 2.451987 1.101359 0.000000 15 H 2.751486 3.838861 2.169227 3.114378 0.000000 16 H 2.162747 3.102348 2.764233 3.849457 2.086631 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 0.338204 1.416007 0.512806 2 1 0 0.187704 2.495501 0.373683 3 6 0 -1.477520 0.653242 -0.252881 4 1 0 -2.033152 1.182522 0.536469 5 1 0 -1.336625 1.214291 -1.188303 6 6 0 -1.443537 -0.729915 -0.252978 7 1 0 -1.960684 -1.286675 0.542325 8 1 0 -1.279023 -1.282793 -1.188001 9 6 0 0.425225 -1.397652 0.508548 10 1 0 0.329046 -2.480717 0.346765 11 6 0 1.279719 -0.662998 -0.284691 12 1 0 1.888512 -1.172879 -1.048717 13 6 0 1.241229 0.733393 -0.288121 14 1 0 1.815215 1.278006 -1.054234 15 1 0 0.056251 1.032307 1.504091 16 1 0 0.152834 -1.052028 1.519819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987085 3.8373919 2.4516718 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 124.9806278979 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= 101.129857 Diff= 0.968D+02 RMSDP= 0.243D+00. It= 2 PL= 0.471D-01 DiagD=T ESCF= 20.125127 Diff=-0.810D+02 RMSDP= 0.458D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 6.043202 Diff=-0.141D+02 RMSDP= 0.410D-01. It= 4 PL= 0.700D-02 DiagD=F ESCF= -0.614391 Diff=-0.666D+01 RMSDP= 0.659D-02. It= 5 PL= 0.489D-02 DiagD=F ESCF= 3.108607 Diff= 0.372D+01 RMSDP= 0.309D-02. It= 6 PL= 0.162D-02 DiagD=F ESCF= 3.055040 Diff=-0.536D-01 RMSDP= 0.163D-02. It= 7 PL= 0.559D-03 DiagD=F ESCF= 3.043465 Diff=-0.116D-01 RMSDP= 0.553D-03. It= 8 PL= 0.258D-03 DiagD=F ESCF= 3.045145 Diff= 0.168D-02 RMSDP= 0.381D-03. It= 9 PL= 0.168D-03 DiagD=F ESCF= 3.044467 Diff=-0.678D-03 RMSDP= 0.730D-03. It= 10 PL= 0.791D-04 DiagD=F ESCF= 3.042811 Diff=-0.166D-02 RMSDP= 0.126D-03. 4-point extrapolation. It= 11 PL= 0.466D-04 DiagD=F ESCF= 3.043682 Diff= 0.871D-03 RMSDP= 0.647D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.043777 Diff= 0.949D-04 RMSDP= 0.809D-04. It= 13 PL= 0.117D-04 DiagD=F ESCF= 3.043639 Diff=-0.138D-03 RMSDP= 0.291D-04. It= 14 PL= 0.851D-05 DiagD=F ESCF= 3.043642 Diff= 0.345D-05 RMSDP= 0.199D-04. 3-point extrapolation. It= 15 PL= 0.593D-05 DiagD=F ESCF= 3.043640 Diff=-0.188D-05 RMSDP= 0.447D-04. It= 16 PL= 0.228D-04 DiagD=F ESCF= 3.043639 Diff=-0.135D-05 RMSDP= 0.216D-04. It= 17 PL= 0.788D-05 DiagD=F ESCF= 3.043641 Diff= 0.263D-05 RMSDP= 0.186D-04. It= 18 PL= 0.535D-05 DiagD=F ESCF= 3.043640 Diff=-0.160D-05 RMSDP= 0.405D-04. It= 19 PL= 0.445D-05 DiagD=F ESCF= 3.043635 Diff=-0.490D-05 RMSDP= 0.520D-05. 4-point extrapolation. It= 20 PL= 0.289D-05 DiagD=F ESCF= 3.043638 Diff= 0.299D-05 RMSDP= 0.221D-05. It= 21 PL= 0.620D-06 DiagD=F ESCF= 3.043638 Diff= 0.238D-06 RMSDP= 0.218D-05. It= 22 PL= 0.601D-06 DiagD=F ESCF= 3.043638 Diff=-0.278D-06 RMSDP= 0.111D-05. It= 23 PL= 0.345D-06 DiagD=F ESCF= 3.043638 Diff=-0.322D-08 RMSDP= 0.796D-06. 3-point extrapolation. It= 24 PL= 0.235D-06 DiagD=F ESCF= 3.043638 Diff=-0.301D-08 RMSDP= 0.179D-05. It= 25 PL= 0.942D-06 DiagD=F ESCF= 3.043638 Diff=-0.216D-08 RMSDP= 0.865D-06. It= 26 PL= 0.324D-06 DiagD=F ESCF= 3.043638 Diff= 0.418D-08 RMSDP= 0.742D-06. It= 27 PL= 0.217D-06 DiagD=F ESCF= 3.043638 Diff=-0.255D-08 RMSDP= 0.160D-05. It= 28 PL= 0.173D-06 DiagD=F ESCF= 3.043638 Diff=-0.768D-08 RMSDP= 0.211D-06. 4-point extrapolation. It= 29 PL= 0.118D-06 DiagD=F ESCF= 3.043638 Diff= 0.463D-08 RMSDP= 0.914D-07. Energy= 0.111853820291 NIter= 30. Dipole moment= -0.211316 -0.003774 0.050447 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039188 0.001184853 0.004132824 2 1 -0.000062393 -0.000444276 0.000177786 3 6 -0.000045109 -0.001040721 0.000355727 4 1 -0.000264251 0.000601687 0.000191184 5 1 0.000645273 0.000371078 -0.000412502 6 6 -0.000778437 -0.003157410 0.000482160 7 1 0.000479828 0.000562072 -0.000163317 8 1 -0.000132997 0.000240416 0.000217750 9 6 0.003832539 -0.000635956 -0.004747744 10 1 0.000241114 -0.000870065 -0.000507489 11 6 -0.003340636 0.000825804 0.005198434 12 1 -0.000102051 0.000620214 0.000136717 13 6 -0.001853463 -0.000258131 -0.004523880 14 1 0.000103892 -0.000122544 -0.000234373 15 1 -0.000097821 -0.000669122 -0.000370118 16 1 0.000335327 0.002792100 0.000066840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005198434 RMS 0.001733528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005379973 RMS 0.000780475 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 --- -0.08631 -0.00396 0.00556 0.00787 0.01027 Eigenvalues --- 0.01295 0.01377 0.01646 0.01800 0.01908 Eigenvalues --- 0.01964 0.02184 0.02572 0.02874 0.03238 Eigenvalues --- 0.03397 0.03818 0.04091 0.04807 0.05117 Eigenvalues --- 0.05468 0.06236 0.06858 0.07948 0.09964 Eigenvalues --- 0.10221 0.13008 0.15194 0.26216 0.28431 Eigenvalues --- 0.29128 0.31093 0.31188 0.33644 0.33988 Eigenvalues --- 0.34122 0.36520 0.37460 0.38543 0.41153 Eigenvalues --- 0.41387 0.739191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00690 0.53874 -0.13046 -0.03216 0.00046 R6 R7 R8 R9 R10 1 -0.00404 -0.18308 -0.00812 -0.01567 -0.00197 R11 R12 R13 R14 R15 1 -0.00151 0.52515 0.10560 0.00132 -0.14756 R16 R17 R18 R19 A1 1 -0.03673 0.00201 0.11745 0.00253 0.00711 A2 A3 A4 A5 A6 1 0.02480 -0.00961 0.06149 0.05376 -0.03505 A7 A8 A9 A10 A11 1 -0.06522 -0.00519 -0.04870 -0.02503 0.01556 A12 A13 A14 A15 A16 1 -0.04733 -0.01349 0.05047 -0.08304 -0.06069 A17 A18 A19 A20 A21 1 0.02218 -0.01302 0.04807 0.03216 -0.02820 A22 A23 A24 A25 A26 1 -0.03567 -0.02488 -0.01302 -0.06351 -0.08681 A27 A28 A29 A30 A31 1 -0.02105 0.08121 0.03867 0.00479 0.00472 A32 A33 A34 A35 A36 1 0.02911 0.00789 -0.03247 0.02579 0.01950 A37 A38 D1 D2 D3 1 -0.04118 0.14815 0.00828 -0.01775 0.00742 D4 D5 D6 D7 D8 1 0.00026 -0.04220 -0.06823 -0.04307 -0.05022 D9 D10 D11 D12 D13 1 -0.00258 0.01978 0.05678 0.07915 -0.19415 D14 D15 D16 D17 D18 1 -0.17179 -0.04792 0.06200 -0.02151 -0.00835 D19 D20 D21 D22 D23 1 0.10157 0.01807 -0.10840 0.00151 -0.08199 D24 D25 D26 D27 D28 1 -0.05050 0.05942 -0.02408 0.11627 0.15723 D29 D30 D31 D32 D33 1 -0.01427 0.08698 0.00292 0.06414 -0.03278 D34 D35 D36 D37 D38 1 0.02844 0.00338 0.06461 -0.05877 -0.03202 D39 D40 D41 D42 D43 1 -0.01675 0.01000 0.11211 0.13886 0.14917 D44 D45 D46 D47 D48 1 0.01798 -0.01246 -0.04065 0.01999 -0.00821 RFO step: Lambda0=1.328514901D-05 Lambda=-3.97853579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.02992526 RMS(Int)= 0.00059665 Iteration 2 RMS(Cart)= 0.00063332 RMS(Int)= 0.00024876 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00024876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07639 -0.00003 0.00000 0.00041 0.00041 2.07680 R2 3.99307 -0.00008 0.00000 -0.02700 -0.02703 3.96604 R3 2.62046 -0.00377 0.00000 -0.01236 -0.01236 2.60810 R4 2.07816 0.00073 0.00000 -0.00056 -0.00027 2.07789 R5 2.08036 -0.00015 0.00000 0.00055 0.00055 2.08091 R6 2.07839 -0.00039 0.00000 0.00044 0.00044 2.07883 R7 2.61458 -0.00029 0.00000 -0.00554 -0.00540 2.60918 R8 4.46515 0.00028 0.00000 0.00097 0.00084 4.46599 R9 5.57660 0.00013 0.00000 0.08036 0.07990 5.65650 R10 2.07864 0.00024 0.00000 0.00025 0.00025 2.07889 R11 2.07613 0.00021 0.00000 0.00007 0.00007 2.07620 R12 4.01675 -0.00098 0.00000 0.02735 0.02744 4.04419 R13 4.54909 -0.00117 0.00000 0.02645 0.02663 4.57571 R14 2.07737 0.00009 0.00000 -0.00063 -0.00063 2.07674 R15 2.60419 0.00538 0.00000 0.01340 0.01352 2.61771 R16 2.08412 -0.00095 0.00000 0.00362 0.00392 2.08804 R17 2.08243 0.00016 0.00000 -0.00020 -0.00020 2.08223 R18 2.63981 0.00021 0.00000 -0.00027 -0.00017 2.63964 R19 2.08127 -0.00027 0.00000 0.00034 0.00034 2.08160 A1 1.76304 0.00056 0.00000 -0.00118 -0.00094 1.76210 A2 2.09404 -0.00030 0.00000 -0.00192 -0.00188 2.09215 A3 2.00623 0.00002 0.00000 0.00294 0.00271 2.00894 A4 1.74425 -0.00029 0.00000 -0.00552 -0.00584 1.73841 A5 2.11279 0.00019 0.00000 -0.00340 -0.00318 2.10961 A6 1.57112 0.00013 0.00000 -0.00771 -0.00758 1.56354 A7 1.58477 -0.00020 0.00000 0.01118 0.01191 1.59668 A8 1.91749 0.00030 0.00000 0.00171 0.00077 1.91826 A9 1.06579 0.00085 0.00000 -0.00296 -0.00265 1.06313 A10 2.01444 -0.00012 0.00000 -0.00340 -0.00330 2.01114 A11 2.08642 0.00006 0.00000 0.00049 0.00051 2.08694 A12 1.28422 0.00014 0.00000 0.01617 0.01666 1.30088 A13 1.69708 0.00035 0.00000 0.04100 0.04109 1.73817 A14 2.10222 -0.00005 0.00000 0.00042 0.00033 2.10255 A15 2.05718 -0.00003 0.00000 0.01724 0.01720 2.07437 A16 2.39633 0.00025 0.00000 -0.02829 -0.02856 2.36777 A17 1.71579 0.00017 0.00000 -0.02430 -0.02473 1.69106 A18 0.77761 0.00068 0.00000 -0.00621 -0.00577 0.77184 A19 2.08795 0.00043 0.00000 -0.00060 -0.00049 2.08746 A20 2.10229 -0.00051 0.00000 0.00143 0.00133 2.10362 A21 1.91306 0.00059 0.00000 0.00105 0.00048 1.91354 A22 2.01643 -0.00005 0.00000 0.00274 0.00274 2.01917 A23 1.56610 -0.00035 0.00000 0.00305 0.00306 1.56915 A24 1.27823 -0.00016 0.00000 -0.02006 -0.01956 1.25867 A25 1.58597 0.00006 0.00000 -0.01248 -0.01200 1.57397 A26 2.04893 -0.00001 0.00000 -0.02147 -0.02183 2.02710 A27 1.75164 0.00059 0.00000 0.00174 0.00216 1.75380 A28 1.74310 -0.00124 0.00000 -0.00412 -0.00460 1.73850 A29 2.08836 0.00078 0.00000 0.00130 0.00128 2.08964 A30 2.00655 -0.00020 0.00000 -0.00571 -0.00604 2.00051 A31 2.11050 -0.00035 0.00000 0.00535 0.00575 2.11626 A32 2.08861 0.00056 0.00000 -0.00238 -0.00243 2.08618 A33 2.11440 -0.00083 0.00000 0.00337 0.00347 2.11787 A34 2.06694 0.00026 0.00000 -0.00045 -0.00053 2.06641 A35 2.10435 0.00156 0.00000 -0.00076 -0.00079 2.10356 A36 2.09178 -0.00081 0.00000 0.00133 0.00134 2.09312 A37 2.07333 -0.00075 0.00000 -0.00096 -0.00097 2.07236 A38 1.33535 -0.00001 0.00000 -0.02562 -0.02576 1.30959 D1 -1.09369 0.00020 0.00000 0.05460 0.05456 -1.03914 D2 0.92080 0.00008 0.00000 0.05115 0.05117 0.97197 D3 3.06670 0.00001 0.00000 0.05695 0.05703 3.12373 D4 -2.80872 -0.00006 0.00000 0.00309 0.00286 -2.80586 D5 3.03522 0.00044 0.00000 0.05898 0.05891 3.09413 D6 -1.23348 0.00031 0.00000 0.05553 0.05552 -1.17795 D7 0.91242 0.00024 0.00000 0.06134 0.06138 0.97381 D8 1.32020 0.00018 0.00000 0.00747 0.00721 1.32741 D9 -2.94901 -0.00014 0.00000 -0.00327 -0.00308 -2.95209 D10 0.01327 -0.00018 0.00000 -0.00593 -0.00589 0.00738 D11 -1.04718 0.00023 0.00000 -0.00914 -0.00883 -1.05601 D12 1.91510 0.00019 0.00000 -0.01180 -0.01164 1.90346 D13 0.60596 0.00011 0.00000 0.00274 0.00281 0.60877 D14 -2.71495 0.00007 0.00000 0.00009 0.00000 -2.71495 D15 1.76369 0.00050 0.00000 -0.06149 -0.06194 1.70175 D16 -1.80629 0.00013 0.00000 -0.05135 -0.05166 -1.85795 D17 -0.00531 0.00035 0.00000 -0.06569 -0.06583 -0.07114 D18 -0.01374 0.00011 0.00000 -0.05322 -0.05323 -0.06697 D19 2.69946 -0.00026 0.00000 -0.04308 -0.04295 2.65652 D20 -1.78274 -0.00004 0.00000 -0.05741 -0.05712 -1.83986 D21 -2.71703 0.00043 0.00000 -0.04594 -0.04611 -2.76314 D22 -0.00382 0.00006 0.00000 -0.03579 -0.03582 -0.03965 D23 1.79715 0.00028 0.00000 -0.05013 -0.04999 1.74716 D24 1.30892 0.00036 0.00000 -0.04794 -0.04772 1.26120 D25 -2.26106 -0.00001 0.00000 -0.03780 -0.03743 -2.29849 D26 -0.46009 0.00021 0.00000 -0.05213 -0.05160 -0.51169 D27 -1.71263 -0.00001 0.00000 -0.00999 -0.01003 -1.72266 D28 3.06962 -0.00010 0.00000 0.02250 0.02269 3.09232 D29 -0.75511 0.00068 0.00000 0.04868 0.04824 -0.70687 D30 -2.20738 0.00021 0.00000 -0.00864 -0.00870 -2.21607 D31 -3.04632 0.00002 0.00000 0.05944 0.05953 -2.98679 D32 -0.90230 0.00064 0.00000 0.06004 0.06007 -0.84223 D33 1.11548 -0.00042 0.00000 0.05861 0.05869 1.17417 D34 -3.02368 0.00020 0.00000 0.05920 0.05923 -2.96445 D35 -0.90093 -0.00036 0.00000 0.05585 0.05593 -0.84500 D36 1.24310 0.00025 0.00000 0.05644 0.05647 1.29957 D37 -1.92611 -0.00002 0.00000 -0.01045 -0.01066 -1.93677 D38 1.03866 -0.00009 0.00000 -0.00689 -0.00726 1.03140 D39 -0.04101 0.00017 0.00000 -0.01057 -0.01060 -0.05160 D40 2.92376 0.00009 0.00000 -0.00702 -0.00720 2.91657 D41 2.66646 0.00074 0.00000 -0.00948 -0.00943 2.65703 D42 -0.65196 0.00067 0.00000 -0.00592 -0.00603 -0.65799 D43 -2.21731 -0.00054 0.00000 -0.00756 -0.00735 -2.22466 D44 1.33930 -0.00132 0.00000 -0.01010 -0.01000 1.32931 D45 0.00162 -0.00012 0.00000 -0.01541 -0.01543 -0.01381 D46 -2.96253 -0.00007 0.00000 -0.01301 -0.01288 -2.97541 D47 2.96852 -0.00016 0.00000 -0.01210 -0.01226 2.95627 D48 0.00438 -0.00011 0.00000 -0.00970 -0.00971 -0.00534 Item Value Threshold Converged? Maximum Force 0.005380 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.111807 0.001800 NO RMS Displacement 0.029960 0.001200 NO Predicted change in Energy=-2.625755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449127 -0.135950 0.108082 2 1 0 -2.527267 0.075661 0.083180 3 6 0 -0.675279 1.638952 -0.701598 4 1 0 -1.249477 1.459137 -1.623847 5 1 0 -1.188926 2.244041 0.060102 6 6 0 0.703718 1.578522 -0.734763 7 1 0 1.212755 1.289366 -1.666154 8 1 0 1.305186 2.162825 -0.024892 9 6 0 1.366487 -0.235825 0.186581 10 1 0 2.449584 -0.054623 0.228822 11 6 0 0.616699 -0.191400 1.350504 12 1 0 1.121281 -0.022998 2.315463 13 6 0 -0.779062 -0.149977 1.314573 14 1 0 -1.327417 0.043960 2.250031 15 1 0 -1.062663 -0.691691 -0.758436 16 1 0 1.031324 -0.820145 -0.689282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098993 0.000000 3 C 2.098737 2.547472 0.000000 4 H 2.362994 2.541790 1.101172 0.000000 5 H 2.394653 2.548247 1.100070 1.858877 0.000000 6 C 2.878288 3.656075 1.380718 2.149346 2.157968 7 H 3.502150 4.303605 2.148779 2.468440 3.107964 8 H 3.590026 4.365275 2.157456 3.094856 2.496881 9 C 2.818478 3.907561 2.910749 3.604693 3.563126 10 H 3.901428 4.980686 3.674051 4.405327 4.307096 11 C 2.411291 3.400287 3.038176 3.879903 3.294964 12 H 3.390027 4.278402 3.884889 4.830671 3.945018 13 C 1.380146 2.150223 2.697403 3.383023 2.733680 14 H 2.152934 2.477072 3.417806 4.125012 3.107302 15 H 1.099571 1.855319 2.363301 2.325918 3.050322 16 H 2.693799 3.750032 2.993293 3.357170 3.857502 6 7 8 9 10 6 C 0.000000 7 H 1.100100 0.000000 8 H 1.098677 1.861509 0.000000 9 C 2.140092 2.404677 2.408734 0.000000 10 H 2.577540 2.631917 2.508205 1.098962 0.000000 11 C 2.736519 3.412943 2.812135 1.385233 2.153218 12 H 3.470318 4.193321 3.207632 2.153500 2.473755 13 C 3.063678 3.863131 3.389293 2.425514 3.407654 14 H 3.922931 4.831151 4.073753 3.404882 4.284943 15 H 2.876548 3.150566 3.780616 2.646062 3.703568 16 H 2.421363 2.331788 3.068310 1.104944 1.854832 11 12 13 14 15 11 C 0.000000 12 H 1.101866 0.000000 13 C 1.396838 2.151560 0.000000 14 H 2.155024 2.450487 1.101538 0.000000 15 H 2.741929 3.829572 2.161307 3.108399 0.000000 16 H 2.174388 3.109989 2.782456 3.866510 2.099063 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 -0.310411 -1.407658 0.528259 2 1 0 -0.144014 -2.487320 0.408141 3 6 0 1.470018 -0.637894 -0.273137 4 1 0 2.042480 -1.193530 0.485898 5 1 0 1.307444 -1.171408 -1.221339 6 6 0 1.445613 0.742030 -0.233164 7 1 0 1.945111 1.270697 0.592204 8 1 0 1.300659 1.324538 -1.153361 9 6 0 -0.453735 1.406978 0.495064 10 1 0 -0.371714 2.487198 0.310361 11 6 0 -1.288091 0.635980 -0.297579 12 1 0 -1.899576 1.121366 -1.075136 13 6 0 -1.224650 -0.759266 -0.277072 14 1 0 -1.790291 -1.326325 -1.033299 15 1 0 -0.035936 -0.999930 1.511863 16 1 0 -0.186619 1.093700 1.520446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3923970 3.8462872 2.4557778 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 125.0078765001 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= 100.300598 Diff= 0.960D+02 RMSDP= 0.243D+00. It= 2 PL= 0.460D-01 DiagD=T ESCF= 19.839993 Diff=-0.805D+02 RMSDP= 0.454D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 5.982672 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.604D-02 DiagD=F ESCF= -0.966404 Diff=-0.695D+01 RMSDP= 0.721D-02. It= 5 PL= 0.513D-02 DiagD=F ESCF= 3.125866 Diff= 0.409D+01 RMSDP= 0.339D-02. It= 6 PL= 0.181D-02 DiagD=F ESCF= 3.060664 Diff=-0.652D-01 RMSDP= 0.174D-02. It= 7 PL= 0.515D-03 DiagD=F ESCF= 3.047365 Diff=-0.133D-01 RMSDP= 0.530D-03. It= 8 PL= 0.163D-03 DiagD=F ESCF= 3.049805 Diff= 0.244D-02 RMSDP= 0.357D-03. It= 9 PL= 0.112D-03 DiagD=F ESCF= 3.049212 Diff=-0.593D-03 RMSDP= 0.629D-03. It= 10 PL= 0.718D-04 DiagD=F ESCF= 3.047953 Diff=-0.126D-02 RMSDP= 0.127D-03. It= 11 PL= 0.307D-04 DiagD=F ESCF= 3.048546 Diff= 0.592D-03 RMSDP= 0.707D-04. It= 12 PL= 0.200D-04 DiagD=F ESCF= 3.048521 Diff=-0.241D-04 RMSDP= 0.121D-03. It= 13 PL= 0.168D-04 DiagD=F ESCF= 3.048474 Diff=-0.476D-04 RMSDP= 0.256D-04. 4-point extrapolation. It= 14 PL= 0.594D-05 DiagD=F ESCF= 3.048495 Diff= 0.211D-04 RMSDP= 0.150D-04. It= 15 PL= 0.611D-05 DiagD=F ESCF= 3.048496 Diff= 0.117D-05 RMSDP= 0.532D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.048486 Diff=-0.105D-04 RMSDP= 0.226D-05. It= 17 PL= 0.456D-05 DiagD=F ESCF= 3.048493 Diff= 0.715D-05 RMSDP= 0.406D-05. It= 18 PL= 0.163D-05 DiagD=F ESCF= 3.048493 Diff=-0.717D-07 RMSDP= 0.474D-05. It= 19 PL= 0.766D-06 DiagD=F ESCF= 3.048493 Diff=-0.786D-07 RMSDP= 0.164D-05. It= 20 PL= 0.460D-06 DiagD=F ESCF= 3.048493 Diff= 0.157D-07 RMSDP= 0.106D-05. 3-point extrapolation. It= 21 PL= 0.302D-06 DiagD=F ESCF= 3.048493 Diff=-0.524D-08 RMSDP= 0.230D-05. It= 22 PL= 0.120D-05 DiagD=F ESCF= 3.048493 Diff=-0.421D-08 RMSDP= 0.114D-05. It= 23 PL= 0.487D-06 DiagD=F ESCF= 3.048493 Diff= 0.807D-08 RMSDP= 0.100D-05. It= 24 PL= 0.299D-06 DiagD=F ESCF= 3.048493 Diff=-0.462D-08 RMSDP= 0.229D-05. It= 25 PL= 0.197D-06 DiagD=F ESCF= 3.048493 Diff=-0.154D-07 RMSDP= 0.260D-06. It= 26 PL= 0.105D-06 DiagD=F ESCF= 3.048493 Diff= 0.984D-08 RMSDP= 0.105D-06. It= 27 PL= 0.356D-07 DiagD=F ESCF= 3.048493 Diff=-0.691D-10 RMSDP= 0.110D-06. It= 28 PL= 0.303D-07 DiagD=F ESCF= 3.048493 Diff=-0.409D-10 RMSDP= 0.427D-07. Energy= 0.112032234177 NIter= 29. Dipole moment= 0.209355 -0.000089 0.052426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003470146 0.000350167 -0.001886607 2 1 -0.000370891 -0.000589318 -0.000262778 3 6 -0.003282238 -0.000190788 -0.000677352 4 1 -0.000293805 0.000430862 -0.000039437 5 1 0.000711692 0.000875337 -0.000534856 6 6 0.002617221 -0.004142550 0.001057009 7 1 0.000626076 0.000914466 0.000044814 8 1 0.000027160 -0.000255238 0.000291819 9 6 -0.001888832 -0.000319058 0.001103251 10 1 0.000040385 -0.000663194 0.000007033 11 6 0.002331514 -0.000157537 -0.001877866 12 1 0.000051042 0.000659472 -0.000129754 13 6 0.003127299 -0.000320435 0.002241746 14 1 0.000207703 -0.000025280 0.000002712 15 1 -0.000276316 -0.000615325 -0.001145481 16 1 -0.000157866 0.004048422 0.001805747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142550 RMS 0.001493398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003814781 RMS 0.000748855 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 --- -0.08612 -0.00069 0.00558 0.00780 0.01029 Eigenvalues --- 0.01292 0.01377 0.01653 0.01799 0.01905 Eigenvalues --- 0.01973 0.02184 0.02573 0.02888 0.03237 Eigenvalues --- 0.03396 0.03834 0.04086 0.04796 0.05108 Eigenvalues --- 0.05460 0.06227 0.06843 0.07968 0.09966 Eigenvalues --- 0.10226 0.12997 0.15175 0.26180 0.28392 Eigenvalues --- 0.29128 0.31094 0.31188 0.33616 0.34045 Eigenvalues --- 0.34286 0.36521 0.37448 0.38663 0.41178 Eigenvalues --- 0.41406 0.738651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00685 0.53759 -0.12747 -0.03283 0.00047 R6 R7 R8 R9 R10 1 -0.00403 -0.18290 -0.00727 -0.01485 -0.00199 R11 R12 R13 R14 R15 1 -0.00155 0.52517 0.10935 0.00131 -0.14966 R16 R17 R18 R19 A1 1 -0.03752 0.00203 0.11800 0.00253 0.00763 A2 A3 A4 A5 A6 1 0.02431 -0.00761 0.06180 0.05351 -0.03314 A7 A8 A9 A10 A11 1 -0.06796 -0.00520 -0.04800 -0.02444 0.01360 A12 A13 A14 A15 A16 1 -0.04631 -0.01200 0.05273 -0.08204 -0.05973 A17 A18 A19 A20 A21 1 0.01958 -0.01321 0.04873 0.03101 -0.02913 A22 A23 A24 A25 A26 1 -0.03609 -0.02549 -0.01313 -0.06244 -0.08697 A27 A28 A29 A30 A31 1 -0.02070 0.07901 0.04009 0.00478 0.00262 A32 A33 A34 A35 A36 1 0.03002 0.00591 -0.03147 0.02828 0.01834 A37 A38 D1 D2 D3 1 -0.04246 0.14623 0.01042 -0.01515 0.01070 D4 D5 D6 D7 D8 1 -0.00027 -0.03925 -0.06482 -0.03897 -0.04994 D9 D10 D11 D12 D13 1 -0.00243 0.01974 0.05686 0.07902 -0.19397 D14 D15 D16 D17 D18 1 -0.17181 -0.04788 0.06282 -0.02051 -0.00974 D19 D20 D21 D22 D23 1 0.10096 0.01763 -0.11044 0.00025 -0.08307 D24 D25 D26 D27 D28 1 -0.05235 0.05835 -0.02498 0.11760 0.16023 D29 D30 D31 D32 D33 1 -0.01064 0.08618 0.00525 0.06742 -0.03058 D34 D35 D36 D37 D38 1 0.03159 0.00556 0.06773 -0.05845 -0.03134 D39 D40 D41 D42 D43 1 -0.01707 0.01003 0.11142 0.13852 0.14945 D44 D45 D46 D47 D48 1 0.01880 -0.01293 -0.04098 0.01976 -0.00829 RFO step: Lambda0=7.937503554D-06 Lambda=-1.00054768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.02912506 RMS(Int)= 0.00056172 Iteration 2 RMS(Cart)= 0.00059860 RMS(Int)= 0.00022853 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07680 0.00026 0.00000 -0.00003 -0.00003 2.07676 R2 3.96604 0.00041 0.00000 0.01132 0.01132 3.97736 R3 2.60810 0.00381 0.00000 -0.00774 -0.00762 2.60048 R4 2.07789 0.00034 0.00000 0.00112 0.00127 2.07916 R5 2.08091 0.00012 0.00000 -0.00034 -0.00034 2.08057 R6 2.07883 -0.00022 0.00000 -0.00037 -0.00037 2.07846 R7 2.60918 0.00272 0.00000 -0.00092 -0.00089 2.60828 R8 4.46599 0.00079 0.00000 0.00752 0.00749 4.47348 R9 5.65650 0.00016 0.00000 -0.08619 -0.08667 5.56983 R10 2.07889 0.00001 0.00000 0.00048 0.00048 2.07937 R11 2.07620 0.00007 0.00000 0.00078 0.00078 2.07698 R12 4.04419 -0.00093 0.00000 -0.00959 -0.00953 4.03466 R13 4.57571 -0.00239 0.00000 -0.03176 -0.03157 4.54414 R14 2.07674 -0.00007 0.00000 -0.00043 -0.00043 2.07631 R15 2.61771 -0.00299 0.00000 0.00562 0.00568 2.62339 R16 2.08804 -0.00121 0.00000 -0.00129 -0.00110 2.08694 R17 2.08223 0.00001 0.00000 -0.00058 -0.00058 2.08165 R18 2.63964 0.00019 0.00000 0.00040 0.00058 2.64022 R19 2.08160 -0.00011 0.00000 0.00042 0.00042 2.08203 A1 1.76210 0.00049 0.00000 -0.00295 -0.00280 1.75930 A2 2.09215 0.00082 0.00000 -0.00171 -0.00164 2.09051 A3 2.00894 -0.00087 0.00000 0.00224 0.00204 2.01099 A4 1.73841 -0.00087 0.00000 0.00208 0.00185 1.74026 A5 2.10961 0.00012 0.00000 0.00051 0.00069 2.11030 A6 1.56354 0.00019 0.00000 0.00441 0.00467 1.56821 A7 1.59668 0.00060 0.00000 -0.01676 -0.01613 1.58055 A8 1.91826 -0.00068 0.00000 0.00798 0.00706 1.92532 A9 1.06313 0.00002 0.00000 0.01022 0.01056 1.07370 A10 2.01114 -0.00015 0.00000 -0.00019 -0.00008 2.01106 A11 2.08694 0.00052 0.00000 -0.00026 -0.00024 2.08670 A12 1.30088 -0.00008 0.00000 -0.01591 -0.01543 1.28545 A13 1.73817 0.00089 0.00000 -0.04118 -0.04123 1.69694 A14 2.10255 -0.00040 0.00000 0.00208 0.00198 2.10453 A15 2.07437 0.00053 0.00000 -0.02142 -0.02138 2.05299 A16 2.36777 -0.00016 0.00000 0.03222 0.03206 2.39983 A17 1.69106 -0.00016 0.00000 0.02914 0.02860 1.71966 A18 0.77184 0.00066 0.00000 0.00910 0.00956 0.78140 A19 2.08746 0.00002 0.00000 0.00292 0.00311 2.09057 A20 2.10362 0.00013 0.00000 -0.00433 -0.00447 2.09915 A21 1.91354 0.00054 0.00000 -0.00357 -0.00416 1.90938 A22 2.01917 -0.00023 0.00000 -0.00212 -0.00215 2.01702 A23 1.56915 0.00004 0.00000 -0.00151 -0.00147 1.56769 A24 1.25867 0.00027 0.00000 0.01676 0.01718 1.27585 A25 1.57397 -0.00046 0.00000 0.01385 0.01431 1.58828 A26 2.02710 -0.00043 0.00000 0.02470 0.02449 2.05159 A27 1.75380 0.00015 0.00000 0.01041 0.01063 1.76442 A28 1.73850 0.00028 0.00000 -0.00886 -0.00919 1.72931 A29 2.08964 -0.00046 0.00000 0.00447 0.00458 2.09421 A30 2.00051 0.00024 0.00000 -0.00420 -0.00460 1.99591 A31 2.11626 0.00028 0.00000 0.00415 0.00443 2.12068 A32 2.08618 -0.00028 0.00000 0.00070 0.00077 2.08695 A33 2.11787 0.00029 0.00000 -0.00231 -0.00242 2.11545 A34 2.06641 -0.00001 0.00000 0.00143 0.00145 2.06787 A35 2.10356 0.00037 0.00000 0.00424 0.00420 2.10776 A36 2.09312 -0.00001 0.00000 -0.00048 -0.00047 2.09265 A37 2.07236 -0.00032 0.00000 -0.00325 -0.00323 2.06913 A38 1.30959 0.00101 0.00000 0.03116 0.03094 1.34053 D1 -1.03914 0.00018 0.00000 -0.05232 -0.05235 -1.09148 D2 0.97197 0.00003 0.00000 -0.05248 -0.05239 0.91957 D3 3.12373 -0.00031 0.00000 -0.05559 -0.05563 3.06810 D4 -2.80586 -0.00074 0.00000 -0.00124 -0.00146 -2.80732 D5 3.09413 -0.00056 0.00000 -0.05024 -0.05030 3.04383 D6 -1.17795 -0.00071 0.00000 -0.05039 -0.05034 -1.22830 D7 0.97381 -0.00106 0.00000 -0.05351 -0.05358 0.92023 D8 1.32741 -0.00148 0.00000 0.00084 0.00059 1.32800 D9 -2.95209 -0.00044 0.00000 0.00599 0.00611 -2.94597 D10 0.00738 -0.00021 0.00000 0.00892 0.00893 0.01631 D11 -1.05601 -0.00011 0.00000 0.00315 0.00333 -1.05268 D12 1.90346 0.00011 0.00000 0.00608 0.00615 1.90961 D13 0.60877 -0.00045 0.00000 0.00261 0.00262 0.61139 D14 -2.71495 -0.00023 0.00000 0.00554 0.00544 -2.70951 D15 1.70175 0.00026 0.00000 0.06189 0.06163 1.76337 D16 -1.85795 0.00000 0.00000 0.05179 0.05169 -1.80626 D17 -0.07114 -0.00015 0.00000 0.06469 0.06469 -0.00645 D18 -0.06697 0.00021 0.00000 0.05132 0.05129 -0.01569 D19 2.65652 -0.00004 0.00000 0.04122 0.04135 2.69787 D20 -1.83986 -0.00019 0.00000 0.05412 0.05435 -1.78551 D21 -2.76314 0.00034 0.00000 0.04722 0.04705 -2.71609 D22 -0.03965 0.00008 0.00000 0.03713 0.03712 -0.00253 D23 1.74716 -0.00007 0.00000 0.05002 0.05011 1.79727 D24 1.26120 0.00003 0.00000 0.04919 0.04931 1.31051 D25 -2.29849 -0.00023 0.00000 0.03909 0.03937 -2.25912 D26 -0.51169 -0.00038 0.00000 0.05199 0.05237 -0.45932 D27 -1.72266 -0.00050 0.00000 0.02235 0.02229 -1.70037 D28 3.09232 -0.00021 0.00000 -0.00886 -0.00848 3.08384 D29 -0.70687 0.00090 0.00000 -0.03563 -0.03611 -0.74298 D30 -2.21607 -0.00096 0.00000 0.02823 0.02808 -2.18799 D31 -2.98679 -0.00030 0.00000 -0.06094 -0.06074 -3.04754 D32 -0.84223 -0.00065 0.00000 -0.05575 -0.05553 -0.89776 D33 1.17417 -0.00046 0.00000 -0.06270 -0.06261 1.11156 D34 -2.96445 -0.00081 0.00000 -0.05751 -0.05739 -3.02184 D35 -0.84500 -0.00023 0.00000 -0.06058 -0.06048 -0.90548 D36 1.29957 -0.00058 0.00000 -0.05538 -0.05527 1.24430 D37 -1.93677 0.00017 0.00000 0.00942 0.00928 -1.92749 D38 1.03140 0.00019 0.00000 0.00834 0.00808 1.03949 D39 -0.05160 0.00036 0.00000 0.01781 0.01773 -0.03388 D40 2.91657 0.00039 0.00000 0.01673 0.01653 2.93310 D41 2.65703 0.00057 0.00000 0.02865 0.02864 2.68566 D42 -0.65799 0.00060 0.00000 0.02757 0.02745 -0.63054 D43 -2.22466 -0.00014 0.00000 -0.00128 -0.00136 -2.22602 D44 1.32931 -0.00017 0.00000 -0.01349 -0.01369 1.31561 D45 -0.01381 0.00008 0.00000 0.01373 0.01366 -0.00015 D46 -2.97541 -0.00018 0.00000 0.01056 0.01061 -2.96481 D47 2.95627 0.00008 0.00000 0.01260 0.01241 2.96868 D48 -0.00534 -0.00018 0.00000 0.00943 0.00936 0.00403 Item Value Threshold Converged? Maximum Force 0.003815 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.100900 0.001800 NO RMS Displacement 0.029095 0.001200 NO Predicted change in Energy=-2.636316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455766 -0.135047 0.123958 2 1 0 -2.531116 0.091197 0.110403 3 6 0 -0.671621 1.625510 -0.721879 4 1 0 -1.214399 1.414911 -1.656341 5 1 0 -1.219850 2.234864 0.011504 6 6 0 0.708090 1.588240 -0.712636 7 1 0 1.254143 1.334317 -1.633575 8 1 0 1.273142 2.170847 0.028501 9 6 0 1.362162 -0.241629 0.171786 10 1 0 2.449323 -0.085355 0.201490 11 6 0 0.622053 -0.194643 1.345343 12 1 0 1.135950 -0.032180 2.306047 13 6 0 -0.773854 -0.141975 1.319217 14 1 0 -1.310743 0.063872 2.259034 15 1 0 -1.085685 -0.705179 -0.741215 16 1 0 1.005988 -0.797894 -0.713271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098976 0.000000 3 C 2.104729 2.550399 0.000000 4 H 2.372782 2.570477 1.100990 0.000000 5 H 2.384278 2.514857 1.099872 1.858510 0.000000 6 C 2.889962 3.662102 1.380245 2.148624 2.158577 7 H 3.548458 4.349137 2.150476 2.469962 3.104499 8 H 3.573961 4.336362 2.154661 3.098062 2.493872 9 C 2.820348 3.907961 2.901916 3.567189 3.581270 10 H 3.906174 4.984400 3.676950 4.373236 4.345382 11 C 2.410946 3.398420 3.043017 3.869538 3.327798 12 H 3.389555 4.275915 3.896612 4.828948 3.994272 13 C 1.376116 2.145593 2.701949 3.387022 2.749252 14 H 2.149220 2.471168 3.425352 4.143037 3.126157 15 H 1.100244 1.857079 2.367263 2.312749 3.037835 16 H 2.683384 3.738987 2.947428 3.273531 3.831093 6 7 8 9 10 6 C 0.000000 7 H 1.100354 0.000000 8 H 1.099090 1.860817 0.000000 9 C 2.135049 2.398875 2.418366 0.000000 10 H 2.582333 2.609863 2.550250 1.098737 0.000000 11 C 2.724216 3.407521 2.784516 1.388238 2.158532 12 H 3.452720 4.171559 3.171650 2.156412 2.481318 13 C 3.052577 3.874427 3.347429 2.426745 3.411948 14 H 3.902590 4.831674 4.011369 3.405049 4.288806 15 H 2.911738 3.229650 3.798427 2.653376 3.710681 16 H 2.404658 2.335565 3.071648 1.104362 1.851409 11 12 13 14 15 11 C 0.000000 12 H 1.101561 0.000000 13 C 1.397144 2.152496 0.000000 14 H 2.153454 2.449029 1.101762 0.000000 15 H 2.744219 3.830717 2.158661 3.105413 0.000000 16 H 2.179267 3.117610 2.780121 3.865809 2.093912 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 -0.354492 -1.407185 0.517712 2 1 0 -0.212581 -2.488149 0.379411 3 6 0 1.461044 -0.669604 -0.250200 4 1 0 2.009664 -1.206188 0.539277 5 1 0 1.308797 -1.234125 -1.181788 6 6 0 1.453222 0.710605 -0.256249 7 1 0 1.981768 1.263612 0.534701 8 1 0 1.296652 1.259680 -1.195398 9 6 0 -0.412339 1.412556 0.508855 10 1 0 -0.311859 2.495179 0.350569 11 6 0 -1.270475 0.670933 -0.291647 12 1 0 -1.871190 1.179909 -1.062051 13 6 0 -1.240087 -0.725868 -0.285545 14 1 0 -1.814531 -1.268449 -1.053333 15 1 0 -0.080816 -1.021731 1.511223 16 1 0 -0.127150 1.071651 1.519828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3867913 3.8525972 2.4577274 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 125.0278099155 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= 8.821202 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.440254 Diff=-0.538D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.079859 Diff=-0.360D+00 RMSDP= 0.248D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.033568 Diff=-0.463D-01 RMSDP= 0.282D-03. It= 5 PL= 0.565D-03 DiagD=F ESCF= 3.045548 Diff= 0.120D-01 RMSDP= 0.161D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.045398 Diff=-0.150D-03 RMSDP= 0.192D-03. It= 7 PL= 0.684D-04 DiagD=F ESCF= 3.045254 Diff=-0.144D-03 RMSDP= 0.547D-04. It= 8 PL= 0.397D-04 DiagD=F ESCF= 3.045291 Diff= 0.369D-04 RMSDP= 0.413D-04. 3-point extrapolation. It= 9 PL= 0.246D-04 DiagD=F ESCF= 3.045283 Diff=-0.845D-05 RMSDP= 0.833D-04. It= 10 PL= 0.825D-04 DiagD=F ESCF= 3.045276 Diff=-0.708D-05 RMSDP= 0.513D-04. It= 11 PL= 0.298D-04 DiagD=F ESCF= 3.045289 Diff= 0.131D-04 RMSDP= 0.387D-04. It= 12 PL= 0.193D-04 DiagD=F ESCF= 3.045281 Diff=-0.741D-05 RMSDP= 0.862D-04. 3-point extrapolation. It= 13 PL= 0.322D-05 DiagD=F ESCF= 3.045258 Diff=-0.229D-04 RMSDP= 0.833D-05. It= 14 PL= 0.225D-05 DiagD=F ESCF= 3.045273 Diff= 0.148D-04 RMSDP= 0.613D-05. It= 15 PL= 0.150D-05 DiagD=F ESCF= 3.045272 Diff=-0.164D-05 RMSDP= 0.136D-04. It= 16 PL= 0.781D-06 DiagD=F ESCF= 3.045271 Diff=-0.574D-06 RMSDP= 0.133D-05. 4-point extrapolation. It= 17 PL= 0.496D-06 DiagD=F ESCF= 3.045271 Diff= 0.336D-06 RMSDP= 0.101D-05. It= 18 PL= 0.462D-06 DiagD=F ESCF= 3.045271 Diff= 0.188D-07 RMSDP= 0.962D-05. It= 19 PL= 0.977D-06 DiagD=F ESCF= 3.045271 Diff=-0.248D-06 RMSDP= 0.165D-05. It= 20 PL= 0.655D-06 DiagD=F ESCF= 3.045271 Diff= 0.235D-06 RMSDP= 0.124D-05. 3-point extrapolation. It= 21 PL= 0.446D-06 DiagD=F ESCF= 3.045271 Diff=-0.761D-08 RMSDP= 0.313D-05. It= 22 PL= 0.174D-05 DiagD=F ESCF= 3.045271 Diff=-0.354D-08 RMSDP= 0.144D-05. It= 23 PL= 0.510D-06 DiagD=F ESCF= 3.045271 Diff= 0.703D-08 RMSDP= 0.109D-05. It= 24 PL= 0.358D-06 DiagD=F ESCF= 3.045271 Diff=-0.585D-08 RMSDP= 0.301D-05. It= 25 PL= 0.457D-07 DiagD=F ESCF= 3.045271 Diff=-0.262D-07 RMSDP= 0.909D-07. Energy= 0.111913856057 NIter= 26. Dipole moment= 0.209980 0.000352 0.053107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005205333 -0.000443505 -0.005063913 2 1 -0.000543151 -0.000754659 -0.000628700 3 6 -0.003023656 0.000284478 -0.001193391 4 1 -0.000320986 0.000597283 -0.000117194 5 1 0.000749637 0.000759500 -0.000251923 6 6 0.002482906 -0.002512894 0.000643096 7 1 0.000396342 0.000329070 0.000325683 8 1 0.000189383 -0.000365773 0.000101472 9 6 -0.003964779 -0.000007569 0.004399852 10 1 -0.000110049 -0.000169419 0.000511718 11 6 0.004998552 -0.000684739 -0.005649769 12 1 0.000139204 0.000470356 -0.000227419 13 6 0.004806344 -0.000337586 0.005800919 14 1 0.000168027 0.000066650 0.000158188 15 1 -0.000496413 -0.000096000 -0.000976925 16 1 -0.000266027 0.002864808 0.002168305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005800919 RMS 0.002255194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007320952 RMS 0.001190124 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 12 13 14 15 16 Eigenvalues --- -0.08783 -0.01197 0.00206 0.00647 0.01037 Eigenvalues --- 0.01235 0.01388 0.01656 0.01805 0.01910 Eigenvalues --- 0.01957 0.02131 0.02562 0.02944 0.03233 Eigenvalues --- 0.03396 0.03814 0.04038 0.04804 0.05109 Eigenvalues --- 0.05491 0.06229 0.06874 0.07963 0.09971 Eigenvalues --- 0.10290 0.12992 0.15185 0.26337 0.28552 Eigenvalues --- 0.29883 0.31110 0.31199 0.33659 0.34065 Eigenvalues --- 0.36161 0.36972 0.37508 0.40550 0.41307 Eigenvalues --- 0.47268 0.739251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00731 0.50792 -0.12679 -0.03293 0.00109 R6 R7 R8 R9 R10 1 -0.00339 -0.18162 0.00998 -0.02541 -0.00236 R11 R12 R13 R14 R15 1 -0.00151 0.54820 0.09272 0.00065 -0.14983 R16 R17 R18 R19 A1 1 -0.03312 0.00191 0.11692 0.00277 0.00003 A2 A3 A4 A5 A6 1 0.02319 -0.00503 0.05569 0.04789 -0.03798 A7 A8 A9 A10 A11 1 -0.06670 0.00265 -0.03974 -0.02915 0.01692 A12 A13 A14 A15 A16 1 -0.04569 -0.01114 0.05135 -0.08414 -0.05613 A17 A18 A19 A20 A21 1 0.02577 -0.00809 0.04975 0.02933 -0.03406 A22 A23 A24 A25 A26 1 -0.03415 -0.02136 -0.01510 -0.06144 -0.08511 A27 A28 A29 A30 A31 1 -0.00409 0.06564 0.04023 -0.00939 0.02203 A32 A33 A34 A35 A36 1 0.02417 0.01392 -0.03327 0.02376 0.02226 A37 A38 D1 D2 D3 1 -0.04207 0.15799 0.01039 -0.01924 0.00781 D4 D5 D6 D7 D8 1 -0.00100 -0.03331 -0.06294 -0.03589 -0.04469 D9 D10 D11 D12 D13 1 0.00108 0.02250 0.04651 0.06793 -0.18103 D14 D15 D16 D17 D18 1 -0.15961 -0.04911 0.06223 -0.02381 -0.01170 D19 D20 D21 D22 D23 1 0.09964 0.01360 -0.10542 0.00592 -0.08013 D24 D25 D26 D27 D28 1 -0.04991 0.06143 -0.02461 0.13331 0.17742 D29 D30 D31 D32 D33 1 0.00811 0.11119 -0.00016 0.06373 -0.03789 D34 D35 D36 D37 D38 1 0.02600 -0.00305 0.06084 -0.05850 -0.02948 D39 D40 D41 D42 D43 1 -0.00544 0.02358 0.13929 0.16831 0.13381 D44 D45 D46 D47 D48 1 -0.01409 -0.01558 -0.04309 0.01866 -0.00885 RFO step: Lambda0=3.817806269D-08 Lambda=-1.21316968D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.035 Iteration 1 RMS(Cart)= 0.02553117 RMS(Int)= 0.00098546 Iteration 2 RMS(Cart)= 0.00085528 RMS(Int)= 0.00056052 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00056052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07676 0.00038 0.00000 -0.00014 -0.00014 2.07663 R2 3.97736 0.00092 0.00000 -0.08611 -0.08564 3.89172 R3 2.60048 0.00732 0.00000 0.02911 0.02924 2.62972 R4 2.07916 -0.00034 0.00000 0.00321 0.00403 2.08319 R5 2.08057 0.00014 0.00000 0.00066 0.00066 2.08124 R6 2.07846 -0.00012 0.00000 0.00282 0.00282 2.08127 R7 2.60828 0.00268 0.00000 0.01450 0.01366 2.62195 R8 4.47348 0.00077 0.00000 0.04395 0.04334 4.51682 R9 5.56983 0.00028 0.00000 -0.06565 -0.06503 5.50480 R10 2.07937 -0.00015 0.00000 -0.00252 -0.00252 2.07685 R11 2.07698 -0.00003 0.00000 -0.00155 -0.00155 2.07543 R12 4.03466 -0.00042 0.00000 0.05011 0.04955 4.08421 R13 4.54414 -0.00200 0.00000 -0.08205 -0.08205 4.46209 R14 2.07631 -0.00012 0.00000 -0.00074 -0.00074 2.07557 R15 2.62339 -0.00690 0.00000 -0.02339 -0.02356 2.59983 R16 2.08694 -0.00066 0.00000 0.00169 0.00195 2.08889 R17 2.08165 -0.00006 0.00000 0.00117 0.00117 2.08282 R18 2.64022 0.00049 0.00000 -0.00242 -0.00246 2.63776 R19 2.08203 0.00007 0.00000 -0.00130 -0.00130 2.08073 A1 1.75930 0.00055 0.00000 -0.01246 -0.01274 1.74657 A2 2.09051 0.00123 0.00000 -0.00066 -0.00088 2.08963 A3 2.01099 -0.00116 0.00000 0.00057 0.00014 2.01113 A4 1.74026 -0.00109 0.00000 -0.01132 -0.01080 1.72946 A5 2.11030 0.00009 0.00000 -0.01545 -0.01582 2.09448 A6 1.56821 0.00009 0.00000 -0.00462 -0.00485 1.56336 A7 1.58055 0.00087 0.00000 0.01601 0.01655 1.59711 A8 1.92532 -0.00088 0.00000 0.01553 0.01523 1.94055 A9 1.07370 -0.00038 0.00000 0.01870 0.01836 1.09206 A10 2.01106 -0.00013 0.00000 -0.00461 -0.00490 2.00616 A11 2.08670 0.00063 0.00000 0.00780 0.00734 2.09403 A12 1.28545 -0.00014 0.00000 0.01376 0.01388 1.29933 A13 1.69694 0.00104 0.00000 0.02047 0.02082 1.71776 A14 2.10453 -0.00051 0.00000 -0.01503 -0.01468 2.08985 A15 2.05299 0.00059 0.00000 0.01579 0.01519 2.06818 A16 2.39983 -0.00036 0.00000 0.00772 0.00688 2.40671 A17 1.71966 -0.00015 0.00000 0.00328 0.00353 1.72319 A18 0.78140 0.00057 0.00000 0.01168 0.01222 0.79363 A19 2.09057 -0.00019 0.00000 0.00542 0.00511 2.09568 A20 2.09915 0.00041 0.00000 -0.00662 -0.00635 2.09280 A21 1.90938 0.00057 0.00000 -0.01373 -0.01441 1.89496 A22 2.01702 -0.00023 0.00000 0.00333 0.00336 2.02039 A23 1.56769 0.00007 0.00000 0.00949 0.00974 1.57743 A24 1.27585 0.00024 0.00000 -0.00872 -0.00833 1.26752 A25 1.58828 -0.00071 0.00000 0.00060 0.00097 1.58925 A26 2.05159 -0.00060 0.00000 0.00670 0.00579 2.05738 A27 1.76442 -0.00005 0.00000 0.04413 0.04307 1.80750 A28 1.72931 0.00091 0.00000 -0.02403 -0.02256 1.70675 A29 2.09421 -0.00104 0.00000 0.00145 0.00147 2.09569 A30 1.99591 0.00053 0.00000 -0.02351 -0.02275 1.97316 A31 2.12068 0.00047 0.00000 0.04205 0.03975 2.16043 A32 2.08695 -0.00074 0.00000 -0.00793 -0.00754 2.07941 A33 2.11545 0.00098 0.00000 0.01303 0.01215 2.12761 A34 2.06787 -0.00023 0.00000 -0.00464 -0.00418 2.06368 A35 2.10776 -0.00050 0.00000 -0.00884 -0.00941 2.09834 A36 2.09265 0.00046 0.00000 0.00248 0.00278 2.09543 A37 2.06913 0.00008 0.00000 0.00486 0.00511 2.07424 A38 1.34053 0.00118 0.00000 0.04414 0.04266 1.38319 D1 -1.09148 0.00029 0.00000 0.02781 0.02773 -1.06375 D2 0.91957 0.00016 0.00000 0.02318 0.02280 0.94237 D3 3.06810 -0.00024 0.00000 0.01781 0.01835 3.08645 D4 -2.80732 -0.00088 0.00000 0.00345 0.00311 -2.80420 D5 3.04383 -0.00084 0.00000 0.03645 0.03622 3.08005 D6 -1.22830 -0.00098 0.00000 0.03182 0.03128 -1.19702 D7 0.92023 -0.00137 0.00000 0.02645 0.02684 0.94707 D8 1.32800 -0.00201 0.00000 0.01209 0.01160 1.33959 D9 -2.94597 -0.00048 0.00000 0.00169 0.00156 -2.94442 D10 0.01631 -0.00025 0.00000 -0.00755 -0.00755 0.00876 D11 -1.05268 -0.00007 0.00000 -0.02112 -0.02118 -1.07386 D12 1.90961 0.00016 0.00000 -0.03036 -0.03029 1.87932 D13 0.61139 -0.00065 0.00000 0.04465 0.04472 0.65611 D14 -2.70951 -0.00042 0.00000 0.03542 0.03561 -2.67390 D15 1.76337 -0.00015 0.00000 -0.01851 -0.01914 1.74423 D16 -1.80626 -0.00022 0.00000 -0.01202 -0.01264 -1.81890 D17 -0.00645 -0.00052 0.00000 -0.02392 -0.02419 -0.03065 D18 -0.01569 0.00000 0.00000 -0.02682 -0.02693 -0.04262 D19 2.69787 -0.00006 0.00000 -0.02034 -0.02043 2.67744 D20 -1.78551 -0.00037 0.00000 -0.03223 -0.03198 -1.81749 D21 -2.71609 0.00008 0.00000 0.00485 0.00466 -2.71143 D22 -0.00253 0.00001 0.00000 0.01133 0.01116 0.00863 D23 1.79727 -0.00029 0.00000 -0.00057 -0.00039 1.79688 D24 1.31051 -0.00023 0.00000 -0.00911 -0.00885 1.30166 D25 -2.25912 -0.00030 0.00000 -0.00262 -0.00235 -2.26147 D26 -0.45932 -0.00061 0.00000 -0.01452 -0.01390 -0.47322 D27 -1.70037 -0.00079 0.00000 0.03821 0.03838 -1.66200 D28 3.08384 -0.00026 0.00000 0.05174 0.05195 3.13579 D29 -0.74298 0.00086 0.00000 0.09223 0.09309 -0.64990 D30 -2.18799 -0.00136 0.00000 0.05718 0.05770 -2.13030 D31 -3.04754 -0.00025 0.00000 0.00363 0.00300 -3.04454 D32 -0.89776 -0.00106 0.00000 0.01112 0.01032 -0.88743 D33 1.11156 -0.00020 0.00000 -0.00321 -0.00336 1.10820 D34 -3.02184 -0.00101 0.00000 0.00428 0.00396 -3.01788 D35 -0.90548 0.00003 0.00000 -0.00672 -0.00694 -0.91242 D36 1.24430 -0.00078 0.00000 0.00077 0.00038 1.24469 D37 -1.92749 0.00013 0.00000 -0.00060 -0.00053 -1.92802 D38 1.03949 0.00020 0.00000 0.00200 0.00197 1.04145 D39 -0.03388 0.00030 0.00000 0.03742 0.03713 0.00325 D40 2.93310 0.00037 0.00000 0.04002 0.03962 2.97272 D41 2.68566 0.00031 0.00000 0.08729 0.08789 2.77356 D42 -0.63054 0.00037 0.00000 0.08990 0.09039 -0.54016 D43 -2.22602 0.00020 0.00000 -0.02651 -0.02821 -2.25423 D44 1.31561 0.00055 0.00000 -0.07834 -0.08003 1.23558 D45 -0.00015 0.00007 0.00000 -0.01075 -0.01043 -0.01058 D46 -2.96481 -0.00019 0.00000 -0.00142 -0.00122 -2.96602 D47 2.96868 0.00009 0.00000 -0.00852 -0.00830 2.96038 D48 0.00403 -0.00018 0.00000 0.00081 0.00091 0.00494 Item Value Threshold Converged? Maximum Force 0.007321 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.116328 0.001800 NO RMS Displacement 0.025362 0.001200 NO Predicted change in Energy=-9.620730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448582 -0.128319 0.099289 2 1 0 -2.522190 0.104835 0.074915 3 6 0 -0.684655 1.608274 -0.701850 4 1 0 -1.245539 1.417031 -1.630176 5 1 0 -1.215757 2.220349 0.044002 6 6 0 0.702616 1.587393 -0.713206 7 1 0 1.242149 1.340753 -1.638367 8 1 0 1.265191 2.173899 0.025522 9 6 0 1.370666 -0.260842 0.186143 10 1 0 2.462268 -0.146913 0.228368 11 6 0 0.624673 -0.187184 1.339752 12 1 0 1.136648 -0.010126 2.299612 13 6 0 -0.769648 -0.127329 1.314018 14 1 0 -1.308972 0.098184 2.247098 15 1 0 -1.083295 -0.748200 -0.735903 16 1 0 1.022242 -0.751947 -0.740849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098903 0.000000 3 C 2.059409 2.498045 0.000000 4 H 2.328172 2.501806 1.101342 0.000000 5 H 2.360827 2.486588 1.101363 1.857169 0.000000 6 C 2.869054 3.635724 1.387475 2.159899 2.157348 7 H 3.523870 4.316605 2.158983 2.488871 3.105698 8 H 3.559524 4.315984 2.156594 3.101281 2.481451 9 C 2.823697 3.911574 2.916585 3.599833 3.586934 10 H 3.913024 4.993169 3.721439 4.432599 4.377874 11 C 2.416734 3.404090 3.017639 3.858973 3.295810 12 H 3.396882 4.283642 3.865894 4.811946 3.949254 13 C 1.391589 2.158860 2.661440 3.358541 2.706205 14 H 2.164226 2.488035 3.371414 4.095929 3.060377 15 H 1.102376 1.858901 2.390197 2.348249 3.072146 16 H 2.683229 3.736649 2.913016 3.261625 3.802522 6 7 8 9 10 6 C 0.000000 7 H 1.099023 0.000000 8 H 1.098270 1.860965 0.000000 9 C 2.161271 2.431144 2.442312 0.000000 10 H 2.644003 2.680772 2.619219 1.098343 0.000000 11 C 2.714744 3.403684 2.777080 1.375771 2.147918 12 H 3.437662 4.164575 3.155626 2.141115 2.462931 13 C 3.036029 3.862535 3.331132 2.422988 3.409443 14 H 3.876548 4.811344 3.983755 3.399542 4.284575 15 H 2.940236 3.253591 3.825417 2.666385 3.723221 16 H 2.361237 2.287639 3.034291 1.105394 1.838238 11 12 13 14 15 11 C 0.000000 12 H 1.102179 0.000000 13 C 1.395842 2.149209 0.000000 14 H 2.154922 2.448580 1.101073 0.000000 15 H 2.745949 3.832395 2.164725 3.108953 0.000000 16 H 2.192241 3.131739 2.797052 3.883955 2.105546 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 0.082380 1.435703 0.531264 2 1 0 -0.257470 2.472088 0.397115 3 6 0 -1.531629 0.423387 -0.250628 4 1 0 -2.176429 0.871726 0.521498 5 1 0 -1.469542 0.992275 -1.191644 6 6 0 -1.308786 -0.946054 -0.258268 7 1 0 -1.742276 -1.578975 0.528719 8 1 0 -1.063671 -1.455746 -1.199720 9 6 0 0.675485 -1.324920 0.509991 10 1 0 0.802564 -2.407202 0.372606 11 6 0 1.358663 -0.442864 -0.294987 12 1 0 2.028343 -0.837512 -1.076384 13 6 0 1.081747 0.925231 -0.291660 14 1 0 1.535018 1.560843 -1.068130 15 1 0 -0.066274 1.019458 1.541153 16 1 0 0.262572 -1.059853 1.500516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669647 3.8930430 2.4774668 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 125.1604548260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 101.055817 Diff= 0.967D+02 RMSDP= 0.243D+00. It= 2 PL= 0.453D-01 DiagD=T ESCF= 20.102362 Diff=-0.810D+02 RMSDP= 0.459D-01. It= 3 PL= 0.255D-01 DiagD=F ESCF= 6.040727 Diff=-0.141D+02 RMSDP= 0.392D-01. It= 4 PL= 0.695D-02 DiagD=F ESCF= -0.145424 Diff=-0.619D+01 RMSDP= 0.596D-02. It= 5 PL= 0.446D-02 DiagD=F ESCF= 3.114166 Diff= 0.326D+01 RMSDP= 0.279D-02. It= 6 PL= 0.141D-02 DiagD=F ESCF= 3.071293 Diff=-0.429D-01 RMSDP= 0.151D-02. It= 7 PL= 0.954D-03 DiagD=F ESCF= 3.061430 Diff=-0.986D-02 RMSDP= 0.567D-03. It= 8 PL= 0.548D-03 DiagD=F ESCF= 3.062283 Diff= 0.852D-03 RMSDP= 0.399D-03. It= 9 PL= 0.361D-03 DiagD=F ESCF= 3.061534 Diff=-0.749D-03 RMSDP= 0.839D-03. It= 10 PL= 0.818D-04 DiagD=F ESCF= 3.059401 Diff=-0.213D-02 RMSDP= 0.121D-03. It= 11 PL= 0.818D-04 DiagD=F ESCF= 3.060648 Diff= 0.125D-02 RMSDP= 0.540D-04. It= 12 PL= 0.237D-04 DiagD=F ESCF= 3.060634 Diff=-0.143D-04 RMSDP= 0.636D-04. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.060619 Diff=-0.152D-04 RMSDP= 0.240D-04. 4-point extrapolation. It= 14 PL= 0.116D-04 DiagD=F ESCF= 3.060621 Diff= 0.196D-05 RMSDP= 0.166D-04. It= 15 PL= 0.192D-04 DiagD=F ESCF= 3.060616 Diff=-0.434D-05 RMSDP= 0.732D-04. It= 16 PL= 0.579D-05 DiagD=F ESCF= 3.060602 Diff=-0.144D-04 RMSDP= 0.824D-05. It= 17 PL= 0.108D-04 DiagD=F ESCF= 3.060619 Diff= 0.170D-04 RMSDP= 0.106D-04. It= 18 PL= 0.421D-05 DiagD=F ESCF= 3.060618 Diff=-0.493D-06 RMSDP= 0.135D-04. 3-point extrapolation. It= 19 PL= 0.252D-05 DiagD=F ESCF= 3.060618 Diff=-0.635D-06 RMSDP= 0.442D-05. It= 20 PL= 0.285D-05 DiagD=F ESCF= 3.060618 Diff= 0.193D-06 RMSDP= 0.242D-05. It= 21 PL= 0.113D-05 DiagD=F ESCF= 3.060618 Diff=-0.978D-07 RMSDP= 0.283D-05. It= 22 PL= 0.645D-06 DiagD=F ESCF= 3.060618 Diff=-0.294D-07 RMSDP= 0.101D-05. 4-point extrapolation. It= 23 PL= 0.496D-06 DiagD=F ESCF= 3.060618 Diff= 0.511D-08 RMSDP= 0.681D-06. It= 24 PL= 0.728D-06 DiagD=F ESCF= 3.060618 Diff=-0.561D-08 RMSDP= 0.301D-05. It= 25 PL= 0.239D-06 DiagD=F ESCF= 3.060618 Diff=-0.249D-07 RMSDP= 0.301D-06. It= 26 PL= 0.430D-06 DiagD=F ESCF= 3.060618 Diff= 0.272D-07 RMSDP= 0.404D-06. It= 27 PL= 0.165D-06 DiagD=F ESCF= 3.060618 Diff=-0.723D-09 RMSDP= 0.525D-06. It= 28 PL= 0.100D-06 DiagD=F ESCF= 3.060618 Diff=-0.936D-09 RMSDP= 0.167D-06. It= 29 PL= 0.717D-07 DiagD=F ESCF= 3.060618 Diff= 0.226D-09 RMSDP= 0.106D-06. It= 30 PL= 0.456D-07 DiagD=F ESCF= 3.060618 Diff=-0.554D-10 RMSDP= 0.172D-06. It= 31 PL= 0.315D-07 DiagD=F ESCF= 3.060618 Diff=-0.819D-10 RMSDP= 0.418D-07. Energy= 0.112477838120 NIter= 32. Dipole moment= -0.219215 -0.020798 0.054570 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003260445 0.000569914 0.005586898 2 1 -0.000728963 -0.001498204 0.000215620 3 6 -0.000386709 -0.001968114 -0.000363939 4 1 0.001002404 0.001546180 -0.001212790 5 1 0.000919952 0.001417126 -0.000845292 6 6 -0.001671452 -0.003667708 0.001781567 7 1 0.000234248 0.000130265 0.000266252 8 1 0.000555821 -0.000594345 0.000107760 9 6 0.002678425 0.003956267 -0.011621719 10 1 0.000546338 0.001458172 0.000647985 11 6 -0.003639473 -0.001711475 0.005448244 12 1 0.000033920 -0.000515903 0.000627759 13 6 -0.000856801 -0.000222321 -0.004825334 14 1 -0.000049786 -0.000085293 -0.000502546 15 1 -0.000535205 0.001752475 -0.000447895 16 1 -0.001363165 -0.000567035 0.005137429 ------------------------------------------------------------------- Cartesian Forces: Max 0.011621719 RMS 0.002667450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005261408 RMS 0.001088050 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 12 13 14 15 16 17 Eigenvalues --- -0.08748 -0.00182 0.00541 0.00874 0.01021 Eigenvalues --- 0.01272 0.01380 0.01646 0.01817 0.01893 Eigenvalues --- 0.01989 0.02390 0.02560 0.03177 0.03264 Eigenvalues --- 0.03494 0.04035 0.04224 0.04770 0.05127 Eigenvalues --- 0.05566 0.06234 0.06938 0.08058 0.09967 Eigenvalues --- 0.10277 0.13015 0.15235 0.26407 0.28360 Eigenvalues --- 0.30040 0.31115 0.31206 0.33713 0.34069 Eigenvalues --- 0.36167 0.36994 0.37539 0.40598 0.41312 Eigenvalues --- 0.48944 0.739381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00711 0.52388 -0.12978 -0.03938 0.00084 R6 R7 R8 R9 R10 1 -0.00401 -0.18515 0.00624 -0.01464 -0.00192 R11 R12 R13 R14 R15 1 -0.00125 0.53852 0.10452 0.00080 -0.14688 R16 R17 R18 R19 A1 1 -0.02963 0.00169 0.11736 0.00295 0.00240 A2 A3 A4 A5 A6 1 0.02575 0.00066 0.06121 0.05001 -0.03567 A7 A8 A9 A10 A11 1 -0.07435 0.00137 -0.04151 -0.02593 0.01434 A12 A13 A14 A15 A16 1 -0.04976 -0.01167 0.05630 -0.08390 -0.05776 A17 A18 A19 A20 A21 1 0.02185 -0.01249 0.04840 0.02943 -0.03381 A22 A23 A24 A25 A26 1 -0.03415 -0.02229 -0.00986 -0.05898 -0.09055 A27 A28 A29 A30 A31 1 -0.01652 0.07110 0.03752 -0.00681 0.01111 A32 A33 A34 A35 A36 1 0.02585 0.01099 -0.03240 0.02451 0.02214 A37 A38 D1 D2 D3 1 -0.04221 0.14924 0.00678 -0.02037 0.00688 D4 D5 D6 D7 D8 1 -0.00285 -0.04040 -0.06755 -0.04030 -0.05004 D9 D10 D11 D12 D13 1 -0.00035 0.02234 0.05100 0.07369 -0.18838 D14 D15 D16 D17 D18 1 -0.16570 -0.04345 0.06629 -0.01577 -0.00668 D19 D20 D21 D22 D23 1 0.10306 0.02101 -0.10642 0.00332 -0.07873 D24 D25 D26 D27 D28 1 -0.05163 0.05811 -0.02394 0.12885 0.17140 D29 D30 D31 D32 D33 1 -0.01076 0.09628 -0.00154 0.06062 -0.03737 D34 D35 D36 D37 D38 1 0.02479 -0.00172 0.06044 -0.05608 -0.02890 D39 D40 D41 D42 D43 1 -0.01476 0.01243 0.12303 0.15021 0.13151 D44 D45 D46 D47 D48 1 -0.00590 -0.01271 -0.04191 0.01972 -0.00948 RFO step: Lambda0=2.355203604D-05 Lambda=-1.87428947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.02794162 RMS(Int)= 0.00057411 Iteration 2 RMS(Cart)= 0.00056415 RMS(Int)= 0.00025239 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07663 0.00039 0.00000 -0.00140 -0.00140 2.07522 R2 3.89172 0.00219 0.00000 0.05194 0.05193 3.94364 R3 2.62972 -0.00453 0.00000 0.00371 0.00385 2.63357 R4 2.08319 -0.00055 0.00000 -0.00075 -0.00043 2.08276 R5 2.08124 0.00024 0.00000 -0.00207 -0.00207 2.07916 R6 2.08127 -0.00023 0.00000 -0.00240 -0.00240 2.07887 R7 2.62195 -0.00130 0.00000 0.00163 0.00167 2.62362 R8 4.51682 -0.00134 0.00000 -0.01738 -0.01757 4.49925 R9 5.50480 -0.00005 0.00000 -0.05425 -0.05462 5.45018 R10 2.07685 -0.00014 0.00000 0.00159 0.00159 2.07845 R11 2.07543 0.00004 0.00000 0.00165 0.00165 2.07708 R12 4.08421 -0.00268 0.00000 -0.05316 -0.05316 4.03105 R13 4.46209 -0.00132 0.00000 0.01107 0.01118 4.47327 R14 2.07557 0.00072 0.00000 0.00052 0.00052 2.07609 R15 2.59983 0.00526 0.00000 -0.00408 -0.00398 2.59585 R16 2.08889 -0.00257 0.00000 0.00211 0.00234 2.09124 R17 2.08282 0.00048 0.00000 -0.00055 -0.00055 2.08226 R18 2.63776 -0.00110 0.00000 0.00016 0.00039 2.63815 R19 2.08073 -0.00042 0.00000 0.00023 0.00023 2.08096 A1 1.74657 0.00097 0.00000 0.00374 0.00389 1.75046 A2 2.08963 -0.00055 0.00000 0.00328 0.00322 2.09284 A3 2.01113 -0.00098 0.00000 0.00692 0.00635 2.01748 A4 1.72946 0.00128 0.00000 -0.01013 -0.01036 1.71909 A5 2.09448 0.00126 0.00000 0.00807 0.00778 2.10226 A6 1.56336 0.00131 0.00000 -0.00045 -0.00025 1.56311 A7 1.59711 0.00092 0.00000 -0.03978 -0.03897 1.55813 A8 1.94055 -0.00125 0.00000 0.00607 0.00521 1.94576 A9 1.09206 -0.00056 0.00000 0.00264 0.00274 1.09480 A10 2.00616 0.00034 0.00000 -0.00026 -0.00068 2.00548 A11 2.09403 -0.00017 0.00000 0.00152 0.00145 2.09548 A12 1.29933 0.00064 0.00000 -0.02083 -0.02058 1.27876 A13 1.71776 0.00051 0.00000 -0.04151 -0.04158 1.67618 A14 2.08985 -0.00052 0.00000 0.01340 0.01329 2.10314 A15 2.06818 0.00090 0.00000 -0.04110 -0.04111 2.02706 A16 2.40671 0.00008 0.00000 0.01088 0.00974 2.41645 A17 1.72319 -0.00058 0.00000 0.02445 0.02425 1.74744 A18 0.79363 -0.00001 0.00000 0.00143 0.00181 0.79544 A19 2.09568 0.00037 0.00000 -0.00316 -0.00306 2.09262 A20 2.09280 -0.00016 0.00000 -0.00678 -0.00700 2.08580 A21 1.89496 0.00139 0.00000 -0.00563 -0.00620 1.88876 A22 2.02039 -0.00025 0.00000 -0.00028 -0.00050 2.01989 A23 1.57743 -0.00110 0.00000 0.00587 0.00590 1.58334 A24 1.26752 -0.00019 0.00000 0.02681 0.02717 1.29469 A25 1.58925 -0.00034 0.00000 0.02604 0.02658 1.61583 A26 2.05738 -0.00061 0.00000 0.03399 0.03354 2.09093 A27 1.80750 -0.00039 0.00000 -0.00755 -0.00721 1.80029 A28 1.70675 0.00021 0.00000 0.00312 0.00268 1.70943 A29 2.09569 0.00013 0.00000 0.00095 0.00096 2.09665 A30 1.97316 0.00132 0.00000 -0.00348 -0.00385 1.96931 A31 2.16043 -0.00181 0.00000 -0.00653 -0.00654 2.15389 A32 2.07941 0.00104 0.00000 0.00235 0.00234 2.08175 A33 2.12761 -0.00140 0.00000 -0.00419 -0.00416 2.12345 A34 2.06368 0.00033 0.00000 0.00145 0.00142 2.06510 A35 2.09834 0.00126 0.00000 0.00202 0.00209 2.10043 A36 2.09543 -0.00097 0.00000 -0.00017 -0.00022 2.09522 A37 2.07424 -0.00031 0.00000 -0.00073 -0.00078 2.07345 A38 1.38319 -0.00010 0.00000 -0.00328 -0.00361 1.37958 D1 -1.06375 -0.00011 0.00000 -0.04785 -0.04801 -1.11176 D2 0.94237 0.00026 0.00000 -0.04829 -0.04849 0.89388 D3 3.08645 -0.00022 0.00000 -0.05074 -0.05073 3.03572 D4 -2.80420 -0.00005 0.00000 -0.00090 -0.00097 -2.80518 D5 3.08005 -0.00022 0.00000 -0.04930 -0.04935 3.03070 D6 -1.19702 0.00016 0.00000 -0.04973 -0.04983 -1.24685 D7 0.94707 -0.00033 0.00000 -0.05219 -0.05207 0.89500 D8 1.33959 -0.00016 0.00000 -0.00234 -0.00231 1.33729 D9 -2.94442 -0.00084 0.00000 0.01163 0.01177 -2.93265 D10 0.00876 -0.00097 0.00000 0.01842 0.01849 0.02725 D11 -1.07386 0.00095 0.00000 0.01069 0.01082 -1.06304 D12 1.87932 0.00083 0.00000 0.01748 0.01754 1.89686 D13 0.65611 0.00007 0.00000 -0.03507 -0.03508 0.62103 D14 -2.67390 -0.00005 0.00000 -0.02828 -0.02835 -2.70226 D15 1.74423 0.00055 0.00000 0.06268 0.06234 1.80657 D16 -1.81890 0.00040 0.00000 0.03504 0.03482 -1.78407 D17 -0.03065 0.00082 0.00000 0.06056 0.06049 0.02984 D18 -0.04262 -0.00018 0.00000 0.05835 0.05835 0.01573 D19 2.67744 -0.00033 0.00000 0.03071 0.03083 2.70828 D20 -1.81749 0.00009 0.00000 0.05623 0.05650 -1.76099 D21 -2.71143 0.00057 0.00000 0.02348 0.02338 -2.68804 D22 0.00863 0.00043 0.00000 -0.00416 -0.00413 0.00450 D23 1.79688 0.00084 0.00000 0.02136 0.02154 1.81842 D24 1.30166 0.00023 0.00000 0.04794 0.04807 1.34973 D25 -2.26147 0.00008 0.00000 0.02031 0.02056 -2.24091 D26 -0.47322 0.00050 0.00000 0.04582 0.04622 -0.42700 D27 -1.66200 -0.00092 0.00000 -0.00561 -0.00560 -1.66759 D28 3.13579 -0.00205 0.00000 -0.02776 -0.02773 3.10806 D29 -0.64990 -0.00010 0.00000 -0.09430 -0.09442 -0.74432 D30 -2.13030 -0.00166 0.00000 -0.00829 -0.00812 -2.13841 D31 -3.04454 0.00038 0.00000 -0.05709 -0.05694 -3.10148 D32 -0.88743 0.00047 0.00000 -0.05734 -0.05722 -0.94465 D33 1.10820 0.00011 0.00000 -0.05481 -0.05463 1.05356 D34 -3.01788 0.00020 0.00000 -0.05505 -0.05492 -3.07280 D35 -0.91242 0.00038 0.00000 -0.05509 -0.05506 -0.96748 D36 1.24469 0.00048 0.00000 -0.05533 -0.05534 1.18934 D37 -1.92802 -0.00006 0.00000 0.02154 0.02141 -1.90661 D38 1.04145 -0.00029 0.00000 0.01903 0.01882 1.06028 D39 0.00325 -0.00034 0.00000 0.01482 0.01482 0.01807 D40 2.97272 -0.00057 0.00000 0.01231 0.01224 2.98496 D41 2.77356 -0.00127 0.00000 -0.01595 -0.01589 2.75766 D42 -0.54016 -0.00150 0.00000 -0.01846 -0.01847 -0.55863 D43 -2.25423 0.00056 0.00000 -0.00152 -0.00125 -2.25548 D44 1.23558 0.00160 0.00000 0.02643 0.02650 1.26208 D45 -0.01058 -0.00027 0.00000 0.01774 0.01774 0.00716 D46 -2.96602 -0.00007 0.00000 0.01098 0.01104 -2.95498 D47 2.96038 -0.00043 0.00000 0.01534 0.01527 2.97565 D48 0.00494 -0.00023 0.00000 0.00858 0.00858 0.01351 Item Value Threshold Converged? Maximum Force 0.005261 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.090027 0.001800 NO RMS Displacement 0.027958 0.001200 NO Predicted change in Energy=-3.131236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464593 -0.137578 0.117150 2 1 0 -2.534832 0.107949 0.100894 3 6 0 -0.670501 1.600335 -0.721998 4 1 0 -1.200656 1.379311 -1.660415 5 1 0 -1.243079 2.195952 0.004359 6 6 0 0.717442 1.592710 -0.688897 7 1 0 1.286547 1.379964 -1.605719 8 1 0 1.244052 2.184371 0.073162 9 6 0 1.353976 -0.254607 0.166977 10 1 0 2.447761 -0.154737 0.191950 11 6 0 0.628420 -0.184388 1.331276 12 1 0 1.153925 -0.010140 2.283975 13 6 0 -0.766194 -0.121689 1.323041 14 1 0 -1.292302 0.111579 2.261887 15 1 0 -1.101671 -0.741183 -0.730602 16 1 0 0.989521 -0.757993 -0.748673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098162 0.000000 3 C 2.086886 2.525885 0.000000 4 H 2.351670 2.549234 1.100246 0.000000 5 H 2.346733 2.457173 1.100091 1.854770 0.000000 6 C 2.899118 3.661362 1.388358 2.160668 2.165212 7 H 3.583293 4.374185 2.158602 2.487805 3.107603 8 H 3.567932 4.311874 2.153809 3.103225 2.488109 9 C 2.821438 3.906231 2.886104 3.540508 3.574406 10 H 3.913107 4.990343 3.693120 4.369840 4.379866 11 C 2.420123 3.406679 3.014692 3.839386 3.305940 12 H 3.401177 4.287973 3.867562 4.799254 3.976068 13 C 1.393624 2.162049 2.675203 3.367903 2.708838 14 H 2.166023 2.492745 3.392138 4.123105 3.073023 15 H 1.102150 1.861817 2.380901 2.317508 3.030994 16 H 2.675302 3.727289 2.884111 3.193152 3.778538 6 7 8 9 10 6 C 0.000000 7 H 1.099866 0.000000 8 H 1.099142 1.862127 0.000000 9 C 2.133138 2.412223 2.443256 0.000000 10 H 2.612176 2.633503 2.633334 1.098619 0.000000 11 C 2.692044 3.392090 2.751886 1.373665 2.146846 12 H 3.405527 4.132759 3.116359 2.140436 2.464039 13 C 3.031210 3.878962 3.304723 2.418527 3.407340 14 H 3.865222 4.818469 3.939553 3.394927 4.282947 15 H 2.959387 3.311901 3.835012 2.659438 3.713959 16 H 2.367152 2.322416 3.065568 1.106635 1.837160 11 12 13 14 15 11 C 0.000000 12 H 1.101886 0.000000 13 C 1.396046 2.150044 0.000000 14 H 2.154717 2.449353 1.101197 0.000000 15 H 2.748559 3.835337 2.171122 3.117456 0.000000 16 H 2.187603 3.127821 2.789161 3.876383 2.091338 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 0.326023 1.424026 0.520243 2 1 0 0.151310 2.497142 0.365788 3 6 0 -1.455668 0.643525 -0.235727 4 1 0 -2.010452 1.160334 0.561558 5 1 0 -1.307695 1.231845 -1.153432 6 6 0 -1.426442 -0.743948 -0.275775 7 1 0 -1.971040 -1.325891 0.482158 8 1 0 -1.249611 -1.254311 -1.233049 9 6 0 0.439784 -1.395111 0.526388 10 1 0 0.391688 -2.487152 0.416402 11 6 0 1.264139 -0.655871 -0.286581 12 1 0 1.860661 -1.168486 -1.058293 13 6 0 1.216946 0.739268 -0.304105 14 1 0 1.764370 1.278732 -1.092737 15 1 0 0.092662 1.043883 1.528097 16 1 0 0.089421 -1.047421 1.516842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595526 3.9046727 2.4832222 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 125.2039257970 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= 9.421597 Diff= 0.509D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.577609 Diff=-0.584D+01 RMSDP= 0.692D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.122713 Diff=-0.455D+00 RMSDP= 0.350D-02. It= 4 PL= 0.158D-02 DiagD=F ESCF= 3.042948 Diff=-0.798D-01 RMSDP= 0.601D-03. It= 5 PL= 0.706D-03 DiagD=F ESCF= 3.060773 Diff= 0.178D-01 RMSDP= 0.310D-03. It= 6 PL= 0.325D-03 DiagD=F ESCF= 3.060163 Diff=-0.610D-03 RMSDP= 0.306D-03. It= 7 PL= 0.762D-04 DiagD=F ESCF= 3.059757 Diff=-0.405D-03 RMSDP= 0.510D-04. It= 8 PL= 0.416D-04 DiagD=F ESCF= 3.059909 Diff= 0.152D-03 RMSDP= 0.379D-04. 3-point extrapolation. It= 9 PL= 0.245D-04 DiagD=F ESCF= 3.059902 Diff=-0.719D-05 RMSDP= 0.707D-04. It= 10 PL= 0.800D-04 DiagD=F ESCF= 3.059894 Diff=-0.743D-05 RMSDP= 0.486D-04. It= 11 PL= 0.308D-04 DiagD=F ESCF= 3.059908 Diff= 0.134D-04 RMSDP= 0.362D-04. It= 12 PL= 0.190D-04 DiagD=F ESCF= 3.059901 Diff=-0.652D-05 RMSDP= 0.748D-04. It= 13 PL= 0.486D-05 DiagD=F ESCF= 3.059883 Diff=-0.177D-04 RMSDP= 0.918D-05. 4-point extrapolation. It= 14 PL= 0.345D-05 DiagD=F ESCF= 3.059893 Diff= 0.964D-05 RMSDP= 0.696D-05. It= 15 PL= 0.570D-05 DiagD=F ESCF= 3.059893 Diff=-0.229D-06 RMSDP= 0.301D-04. It= 16 PL= 0.235D-05 DiagD=F ESCF= 3.059890 Diff=-0.311D-05 RMSDP= 0.422D-05. It= 17 PL= 0.170D-05 DiagD=F ESCF= 3.059893 Diff= 0.289D-05 RMSDP= 0.318D-05. 3-point extrapolation. It= 18 PL= 0.122D-05 DiagD=F ESCF= 3.059893 Diff=-0.502D-07 RMSDP= 0.797D-05. It= 19 PL= 0.476D-05 DiagD=F ESCF= 3.059893 Diff=-0.238D-07 RMSDP= 0.369D-05. It= 20 PL= 0.140D-05 DiagD=F ESCF= 3.059893 Diff= 0.472D-07 RMSDP= 0.279D-05. It= 21 PL= 0.101D-05 DiagD=F ESCF= 3.059893 Diff=-0.386D-07 RMSDP= 0.794D-05. It= 22 PL= 0.284D-06 DiagD=F ESCF= 3.059892 Diff=-0.182D-06 RMSDP= 0.211D-06. It= 23 PL= 0.172D-06 DiagD=F ESCF= 3.059892 Diff= 0.130D-06 RMSDP= 0.160D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.059892 Diff=-0.118D-09 RMSDP= 0.306D-06. It= 25 PL= 0.349D-07 DiagD=F ESCF= 3.059892 Diff=-0.312D-09 RMSDP= 0.446D-07. Energy= 0.112451180431 NIter= 26. Dipole moment= -0.217071 0.004514 0.056135 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006825066 0.001603087 0.008402069 2 1 -0.000598693 -0.001736421 0.000225615 3 6 0.000505458 -0.002094861 -0.000140587 4 1 0.000898062 0.001494117 -0.001458908 5 1 0.001605380 0.002550390 -0.000632470 6 6 -0.004200695 -0.002229645 0.000826292 7 1 0.000135885 -0.000140698 0.000627323 8 1 0.000751720 -0.000964043 -0.000095738 9 6 0.005545661 0.001831918 -0.014337006 10 1 0.000730840 0.001596314 0.000755914 11 6 -0.005939041 -0.001407385 0.008417775 12 1 0.000023483 -0.000317212 0.000761464 13 6 -0.003872624 -0.001126010 -0.008162315 14 1 -0.000157035 -0.000214227 -0.000701430 15 1 -0.001164076 0.000723551 0.000590837 16 1 -0.001089390 0.000431125 0.004921164 ------------------------------------------------------------------- Cartesian Forces: Max 0.014337006 RMS 0.003625990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008756227 RMS 0.001565500 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 11 12 13 14 15 16 17 18 Eigenvalues --- -0.08529 -0.00480 0.00639 0.00759 0.01046 Eigenvalues --- 0.01267 0.01394 0.01557 0.01804 0.01882 Eigenvalues --- 0.02032 0.02418 0.02589 0.03157 0.03240 Eigenvalues --- 0.03524 0.04032 0.04666 0.04805 0.05158 Eigenvalues --- 0.05794 0.06257 0.07012 0.08075 0.09983 Eigenvalues --- 0.10282 0.13071 0.15266 0.26441 0.28762 Eigenvalues --- 0.30050 0.31118 0.31205 0.33743 0.34117 Eigenvalues --- 0.36194 0.37011 0.37573 0.40625 0.41317 Eigenvalues --- 0.50478 0.739341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00737 0.51051 -0.12664 -0.03358 0.00029 R6 R7 R8 R9 R10 1 -0.00523 -0.18078 0.02684 0.00459 -0.00171 R11 R12 R13 R14 R15 1 -0.00078 0.54582 0.12420 0.00133 -0.14815 R16 R17 R18 R19 A1 1 -0.02946 0.00212 0.11508 0.00271 -0.00870 A2 A3 A4 A5 A6 1 0.02095 0.00092 0.05249 0.04709 -0.04312 A7 A8 A9 A10 A11 1 -0.08310 0.00594 -0.03889 -0.03185 0.01653 A12 A13 A14 A15 A16 1 -0.05607 -0.01981 0.06082 -0.10084 -0.06290 A17 A18 A19 A20 A21 1 0.03216 -0.00671 0.04799 0.02751 -0.03748 A22 A23 A24 A25 A26 1 -0.02779 -0.02082 -0.01182 -0.05771 -0.08766 A27 A28 A29 A30 A31 1 -0.00765 0.06256 0.03813 -0.02022 0.02604 A32 A33 A34 A35 A36 1 0.02401 0.01512 -0.03479 0.02223 0.02269 A37 A38 D1 D2 D3 1 -0.04124 0.14094 -0.00757 -0.03748 -0.00732 D4 D5 D6 D7 D8 1 -0.01046 -0.04353 -0.07344 -0.04328 -0.04641 D9 D10 D11 D12 D13 1 0.01314 0.03240 0.04369 0.06295 -0.17894 D14 D15 D16 D17 D18 1 -0.15968 -0.04291 0.06919 -0.01439 -0.00090 D19 D20 D21 D22 D23 1 0.11120 0.02762 -0.11251 -0.00040 -0.08398 D24 D25 D26 D27 D28 1 -0.04725 0.06486 -0.01872 0.13270 0.17661 D29 D30 D31 D32 D33 1 -0.01986 0.10784 -0.01153 0.05038 -0.04665 D34 D35 D36 D37 D38 1 0.01525 -0.01558 0.04632 -0.04846 -0.02274 D39 D40 D41 D42 D43 1 -0.00196 0.02376 0.12741 0.15313 0.11866 D44 D45 D46 D47 D48 1 -0.01355 -0.01424 -0.03976 0.01687 -0.00865 RFO step: Lambda0=1.162165235D-05 Lambda=-4.81058808D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02776395 RMS(Int)= 0.00058663 Iteration 2 RMS(Cart)= 0.00055535 RMS(Int)= 0.00023616 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00023616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07522 0.00019 0.00000 0.00091 0.00091 2.07613 R2 3.94364 0.00256 0.00000 -0.01325 -0.01312 3.93052 R3 2.63357 -0.00858 0.00000 -0.00503 -0.00499 2.62857 R4 2.08276 -0.00095 0.00000 0.00005 0.00049 2.08325 R5 2.07916 0.00051 0.00000 0.00128 0.00128 2.08044 R6 2.07887 0.00013 0.00000 0.00294 0.00294 2.08182 R7 2.62362 -0.00291 0.00000 -0.00214 -0.00230 2.62132 R8 4.49925 -0.00080 0.00000 0.06764 0.06736 4.56661 R9 5.45018 -0.00008 0.00000 -0.08571 -0.08602 5.36416 R10 2.07845 -0.00043 0.00000 -0.00144 -0.00144 2.07701 R11 2.07708 -0.00023 0.00000 -0.00087 -0.00087 2.07621 R12 4.03105 -0.00175 0.00000 0.01308 0.01314 4.04419 R13 4.47327 -0.00118 0.00000 -0.04310 -0.04296 4.43031 R14 2.07609 0.00089 0.00000 -0.00073 -0.00073 2.07536 R15 2.59585 0.00876 0.00000 0.00771 0.00774 2.60359 R16 2.09124 -0.00312 0.00000 -0.00438 -0.00406 2.08717 R17 2.08226 0.00062 0.00000 0.00009 0.00009 2.08236 R18 2.63815 -0.00093 0.00000 -0.00014 -0.00007 2.63807 R19 2.08096 -0.00057 0.00000 -0.00001 -0.00001 2.08095 A1 1.75046 0.00083 0.00000 -0.00926 -0.00918 1.74128 A2 2.09284 -0.00108 0.00000 -0.00526 -0.00532 2.08753 A3 2.01748 -0.00089 0.00000 -0.00726 -0.00796 2.00952 A4 1.71909 0.00211 0.00000 0.01237 0.01219 1.73128 A5 2.10226 0.00136 0.00000 -0.00583 -0.00624 2.09602 A6 1.56311 0.00139 0.00000 0.00621 0.00629 1.56940 A7 1.55813 0.00123 0.00000 0.01186 0.01231 1.57044 A8 1.94576 -0.00131 0.00000 -0.00007 -0.00075 1.94501 A9 1.09480 -0.00058 0.00000 0.00854 0.00868 1.10348 A10 2.00548 0.00059 0.00000 0.00576 0.00567 2.01115 A11 2.09548 -0.00032 0.00000 0.00068 0.00056 2.09604 A12 1.27876 0.00090 0.00000 -0.00751 -0.00697 1.27178 A13 1.67618 0.00039 0.00000 -0.03380 -0.03380 1.64238 A14 2.10314 -0.00070 0.00000 -0.01318 -0.01304 2.09010 A15 2.02706 0.00103 0.00000 -0.00087 -0.00108 2.02598 A16 2.41645 0.00031 0.00000 0.03937 0.03956 2.45601 A17 1.74744 -0.00064 0.00000 0.02439 0.02400 1.77144 A18 0.79544 -0.00007 0.00000 0.01359 0.01425 0.80969 A19 2.09262 0.00071 0.00000 0.00942 0.00945 2.10208 A20 2.08580 -0.00032 0.00000 -0.00211 -0.00212 2.08368 A21 1.88876 0.00161 0.00000 -0.00017 -0.00073 1.88803 A22 2.01989 -0.00037 0.00000 -0.00520 -0.00517 2.01472 A23 1.58334 -0.00159 0.00000 -0.01593 -0.01583 1.56751 A24 1.29469 -0.00046 0.00000 0.00338 0.00388 1.29857 A25 1.61583 -0.00024 0.00000 0.01022 0.01063 1.62646 A26 2.09093 -0.00073 0.00000 0.01850 0.01826 2.10918 A27 1.80029 -0.00012 0.00000 0.02364 0.02363 1.82392 A28 1.70943 -0.00017 0.00000 -0.01327 -0.01340 1.69603 A29 2.09665 0.00061 0.00000 0.00457 0.00467 2.10132 A30 1.96931 0.00155 0.00000 0.00113 0.00102 1.97033 A31 2.15389 -0.00246 0.00000 0.00116 0.00097 2.15486 A32 2.08175 0.00145 0.00000 -0.00013 -0.00005 2.08170 A33 2.12345 -0.00203 0.00000 -0.00240 -0.00256 2.12088 A34 2.06510 0.00053 0.00000 0.00135 0.00140 2.06650 A35 2.10043 0.00181 0.00000 0.00237 0.00221 2.10264 A36 2.09522 -0.00143 0.00000 -0.00267 -0.00262 2.09260 A37 2.07345 -0.00042 0.00000 -0.00127 -0.00121 2.07224 A38 1.37958 0.00001 0.00000 0.04389 0.04376 1.42334 D1 -1.11176 -0.00006 0.00000 -0.04741 -0.04756 -1.15932 D2 0.89388 0.00048 0.00000 -0.04193 -0.04205 0.85183 D3 3.03572 -0.00003 0.00000 -0.05100 -0.05091 2.98481 D4 -2.80518 0.00018 0.00000 -0.00547 -0.00585 -2.81102 D5 3.03070 0.00017 0.00000 -0.04298 -0.04297 2.98773 D6 -1.24685 0.00072 0.00000 -0.03750 -0.03746 -1.28431 D7 0.89500 0.00020 0.00000 -0.04657 -0.04632 0.84868 D8 1.33729 0.00042 0.00000 -0.00104 -0.00126 1.33602 D9 -2.93265 -0.00092 0.00000 0.00746 0.00759 -2.92506 D10 0.02725 -0.00126 0.00000 -0.00267 -0.00261 0.02464 D11 -1.06304 0.00109 0.00000 0.00260 0.00264 -1.06040 D12 1.89686 0.00074 0.00000 -0.00754 -0.00755 1.88931 D13 0.62103 0.00098 0.00000 0.06017 0.06015 0.68118 D14 -2.70226 0.00064 0.00000 0.05004 0.04995 -2.65230 D15 1.80657 0.00044 0.00000 0.03990 0.03945 1.84601 D16 -1.78407 0.00041 0.00000 0.04387 0.04358 -1.74049 D17 0.02984 0.00102 0.00000 0.05547 0.05531 0.08515 D18 0.01573 -0.00027 0.00000 0.03169 0.03165 0.04739 D19 2.70828 -0.00030 0.00000 0.03566 0.03579 2.74406 D20 -1.76099 0.00032 0.00000 0.04726 0.04752 -1.71347 D21 -2.68804 0.00074 0.00000 0.04797 0.04765 -2.64040 D22 0.00450 0.00071 0.00000 0.05194 0.05178 0.05628 D23 1.81842 0.00132 0.00000 0.06354 0.06351 1.88193 D24 1.34973 0.00041 0.00000 0.03650 0.03681 1.38654 D25 -2.24091 0.00038 0.00000 0.04047 0.04095 -2.19996 D26 -0.42700 0.00099 0.00000 0.05207 0.05268 -0.37432 D27 -1.66759 -0.00063 0.00000 0.02403 0.02393 -1.64367 D28 3.10806 -0.00192 0.00000 -0.00188 -0.00158 3.10648 D29 -0.74432 0.00049 0.00000 0.00564 0.00583 -0.73849 D30 -2.13841 -0.00103 0.00000 0.03650 0.03620 -2.10221 D31 -3.10148 0.00062 0.00000 -0.05220 -0.05217 3.12954 D32 -0.94465 0.00117 0.00000 -0.04460 -0.04462 -0.98927 D33 1.05356 0.00013 0.00000 -0.05599 -0.05598 0.99759 D34 -3.07280 0.00068 0.00000 -0.04840 -0.04843 -3.12123 D35 -0.96748 0.00059 0.00000 -0.05026 -0.05019 -1.01767 D36 1.18934 0.00115 0.00000 -0.04266 -0.04264 1.14670 D37 -1.90661 -0.00032 0.00000 0.00908 0.00908 -1.89753 D38 1.06028 -0.00067 0.00000 0.00131 0.00125 1.06153 D39 0.01807 -0.00036 0.00000 0.03050 0.03043 0.04850 D40 2.98496 -0.00071 0.00000 0.02272 0.02259 3.00756 D41 2.75766 -0.00090 0.00000 0.05164 0.05157 2.80923 D42 -0.55863 -0.00125 0.00000 0.04387 0.04373 -0.51490 D43 -2.25548 0.00065 0.00000 -0.00822 -0.00845 -2.26393 D44 1.26208 0.00126 0.00000 -0.02871 -0.02894 1.23314 D45 0.00716 -0.00043 0.00000 0.00326 0.00321 0.01037 D46 -2.95498 0.00002 0.00000 0.01342 0.01344 -2.94154 D47 2.97565 -0.00069 0.00000 -0.00458 -0.00469 2.97097 D48 0.01351 -0.00024 0.00000 0.00558 0.00554 0.01905 Item Value Threshold Converged? Maximum Force 0.008756 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.089389 0.001800 NO RMS Displacement 0.027769 0.001200 NO Predicted change in Energy=-2.828215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461367 -0.130432 0.123750 2 1 0 -2.528659 0.130079 0.118040 3 6 0 -0.673498 1.590314 -0.739065 4 1 0 -1.175729 1.343075 -1.687047 5 1 0 -1.262428 2.208543 -0.042944 6 6 0 0.711797 1.604156 -0.668823 7 1 0 1.316803 1.412914 -1.566277 8 1 0 1.205919 2.192002 0.116914 9 6 0 1.357136 -0.262457 0.155368 10 1 0 2.452965 -0.191702 0.171736 11 6 0 0.636392 -0.191436 1.327420 12 1 0 1.167632 -0.016635 2.276888 13 6 0 -0.757762 -0.119628 1.323606 14 1 0 -1.277693 0.126527 2.262595 15 1 0 -1.133869 -0.781704 -0.703233 16 1 0 0.970177 -0.723761 -0.770563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098641 0.000000 3 C 2.079941 2.511680 0.000000 4 H 2.351977 2.561272 1.100923 0.000000 5 H 2.353332 2.439112 1.101649 1.860007 0.000000 6 C 2.891299 3.645903 1.387144 2.160485 2.157446 7 H 3.599492 4.389780 2.162649 2.496433 3.099356 8 H 3.536688 4.265982 2.151032 3.105994 2.473574 9 C 2.821771 3.905750 2.890717 3.519606 3.606562 10 H 3.915105 4.992294 3.712130 4.356378 4.428477 11 C 2.419325 3.403457 3.026682 3.837384 3.353105 12 H 3.400086 4.283073 3.881754 4.801347 4.029669 13 C 1.390982 2.156808 2.680599 3.373163 2.746366 14 H 2.162041 2.482750 3.393772 4.134012 3.106531 15 H 1.102411 1.857761 2.416546 2.341864 3.064977 16 H 2.657864 3.709517 2.838592 3.117156 3.756643 6 7 8 9 10 6 C 0.000000 7 H 1.099104 0.000000 8 H 1.098682 1.858065 0.000000 9 C 2.140093 2.402615 2.459414 0.000000 10 H 2.638808 2.624185 2.690757 1.098233 0.000000 11 C 2.686042 3.377926 2.733215 1.377760 2.153031 12 H 3.392929 4.103143 3.089504 2.144106 2.472731 13 C 3.016754 3.873491 3.264320 2.420324 3.411856 14 H 3.838577 4.800674 3.877946 3.396180 4.288446 15 H 3.016620 3.401028 3.871715 2.685502 3.738857 16 H 2.344421 2.306229 3.056938 1.104485 1.835667 11 12 13 14 15 11 C 0.000000 12 H 1.101935 0.000000 13 C 1.396007 2.150929 0.000000 14 H 2.153921 2.449553 1.101191 0.000000 15 H 2.757860 3.842311 2.165150 3.105109 0.000000 16 H 2.190050 3.134642 2.781419 3.869879 2.105921 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 0.215156 1.443319 0.510334 2 1 0 -0.045754 2.496747 0.339376 3 6 0 -1.508727 0.531060 -0.212275 4 1 0 -2.087342 0.974475 0.612722 5 1 0 -1.449151 1.143292 -1.126197 6 6 0 -1.357589 -0.845362 -0.294665 7 1 0 -1.849465 -1.504216 0.434717 8 1 0 -1.126672 -1.305217 -1.265393 9 6 0 0.546594 -1.358799 0.536280 10 1 0 0.597260 -2.452668 0.452625 11 6 0 1.313299 -0.560630 -0.284276 12 1 0 1.943476 -1.030068 -1.056782 13 6 0 1.153810 0.826001 -0.309834 14 1 0 1.646638 1.400865 -1.109381 15 1 0 0.059980 1.083740 1.540836 16 1 0 0.135767 -1.020496 1.504092 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3581092 3.9028056 2.4849146 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 125.1903476264 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= 8.992266 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.495918 Diff=-0.550D+01 RMSDP= 0.617D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.110014 Diff=-0.386D+00 RMSDP= 0.281D-02. It= 4 PL= 0.154D-02 DiagD=F ESCF= 3.054149 Diff=-0.559D-01 RMSDP= 0.392D-03. It= 5 PL= 0.632D-03 DiagD=F ESCF= 3.067879 Diff= 0.137D-01 RMSDP= 0.200D-03. It= 6 PL= 0.270D-03 DiagD=F ESCF= 3.067623 Diff=-0.256D-03 RMSDP= 0.197D-03. It= 7 PL= 0.716D-04 DiagD=F ESCF= 3.067453 Diff=-0.169D-03 RMSDP= 0.329D-04. It= 8 PL= 0.383D-04 DiagD=F ESCF= 3.067517 Diff= 0.635D-04 RMSDP= 0.242D-04. 3-point extrapolation. It= 9 PL= 0.223D-04 DiagD=F ESCF= 3.067514 Diff=-0.295D-05 RMSDP= 0.438D-04. It= 10 PL= 0.744D-04 DiagD=F ESCF= 3.067511 Diff=-0.335D-05 RMSDP= 0.316D-04. It= 11 PL= 0.289D-04 DiagD=F ESCF= 3.067517 Diff= 0.594D-05 RMSDP= 0.234D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.067514 Diff=-0.273D-05 RMSDP= 0.462D-04. It= 13 PL= 0.286D-05 DiagD=F ESCF= 3.067507 Diff=-0.685D-05 RMSDP= 0.638D-05. 4-point extrapolation. It= 14 PL= 0.232D-05 DiagD=F ESCF= 3.067511 Diff= 0.353D-05 RMSDP= 0.487D-05. It= 15 PL= 0.508D-05 DiagD=F ESCF= 3.067510 Diff=-0.354D-06 RMSDP= 0.202D-04. It= 16 PL= 0.144D-05 DiagD=F ESCF= 3.067509 Diff=-0.130D-05 RMSDP= 0.326D-05. It= 17 PL= 0.121D-05 DiagD=F ESCF= 3.067510 Diff= 0.144D-05 RMSDP= 0.245D-05. 3-point extrapolation. It= 18 PL= 0.942D-06 DiagD=F ESCF= 3.067510 Diff=-0.298D-07 RMSDP= 0.637D-05. It= 19 PL= 0.385D-05 DiagD=F ESCF= 3.067510 Diff=-0.129D-07 RMSDP= 0.282D-05. It= 20 PL= 0.110D-05 DiagD=F ESCF= 3.067510 Diff= 0.259D-07 RMSDP= 0.213D-05. It= 21 PL= 0.840D-06 DiagD=F ESCF= 3.067510 Diff=-0.226D-07 RMSDP= 0.644D-05. It= 22 PL= 0.302D-06 DiagD=F ESCF= 3.067510 Diff=-0.118D-06 RMSDP= 0.821D-07. Energy= 0.112731134916 NIter= 23. Dipole moment= -0.219187 -0.017032 0.054918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003444216 0.000258689 0.005412323 2 1 -0.000927961 -0.001481243 0.000078207 3 6 -0.001343565 -0.003087710 0.000501077 4 1 0.001003333 0.001869391 -0.000935647 5 1 0.000987549 0.000970965 -0.001055801 6 6 -0.001107714 -0.002254462 0.000632367 7 1 -0.000114268 -0.000395501 -0.000084978 8 1 0.000968706 -0.000595595 0.000208365 9 6 0.001939181 0.003608761 -0.009623961 10 1 0.000484292 0.002338608 0.001055320 11 6 -0.003455483 -0.001612709 0.004129174 12 1 0.000020872 -0.001101911 0.000557280 13 6 -0.000748811 0.000573381 -0.004343322 14 1 -0.000070353 -0.000133260 -0.000310618 15 1 0.000080710 0.003005959 -0.000665773 16 1 -0.001160705 -0.001963364 0.004445988 ------------------------------------------------------------------- Cartesian Forces: Max 0.009623961 RMS 0.002398663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004329607 RMS 0.001003139 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 11 12 13 16 17 18 19 Eigenvalues --- -0.08528 0.00083 0.00752 0.00917 0.01120 Eigenvalues --- 0.01273 0.01359 0.01658 0.01873 0.01989 Eigenvalues --- 0.02122 0.02420 0.02726 0.03175 0.03251 Eigenvalues --- 0.03525 0.04028 0.04468 0.04782 0.05168 Eigenvalues --- 0.05733 0.06254 0.07005 0.08032 0.09966 Eigenvalues --- 0.10256 0.13056 0.15290 0.26473 0.28629 Eigenvalues --- 0.30129 0.31118 0.31210 0.33791 0.34138 Eigenvalues --- 0.36209 0.37011 0.37593 0.40623 0.41324 Eigenvalues --- 0.50621 0.739811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00720 0.51589 -0.13016 -0.03815 0.00025 R6 R7 R8 R9 R10 1 -0.00522 -0.18251 0.02239 0.00856 -0.00157 R11 R12 R13 R14 R15 1 -0.00072 0.54240 0.12025 0.00128 -0.14459 R16 R17 R18 R19 A1 1 -0.02798 0.00203 0.11540 0.00273 -0.00658 A2 A3 A4 A5 A6 1 0.02447 0.00454 0.05327 0.05114 -0.04348 A7 A8 A9 A10 A11 1 -0.08280 0.00584 -0.03932 -0.02968 0.01823 A12 A13 A14 A15 A16 1 -0.05692 -0.01617 0.05907 -0.09661 -0.06642 A17 A18 A19 A20 A21 1 0.02892 -0.01055 0.04620 0.02883 -0.03694 A22 A23 A24 A25 A26 1 -0.02876 -0.01831 -0.01107 -0.05882 -0.09051 A27 A28 A29 A30 A31 1 -0.01269 0.06682 0.03567 -0.01825 0.02378 A32 A33 A34 A35 A36 1 0.02356 0.01655 -0.03560 0.02022 0.02386 A37 A38 D1 D2 D3 1 -0.03997 0.13991 -0.00315 -0.03264 -0.00449 D4 D5 D6 D7 D8 1 -0.00870 -0.04340 -0.07289 -0.04474 -0.04895 D9 D10 D11 D12 D13 1 0.01034 0.03075 0.04503 0.06544 -0.18522 D14 D15 D16 D17 D18 1 -0.16481 -0.04462 0.06586 -0.01809 -0.00301 D19 D20 D21 D22 D23 1 0.10747 0.02352 -0.11424 -0.00375 -0.08771 D24 D25 D26 D27 D28 1 -0.05177 0.05871 -0.02524 0.13004 0.17426 D29 D30 D31 D32 D33 1 -0.02652 0.10047 -0.00900 0.05202 -0.04398 D34 D35 D36 D37 D38 1 0.01704 -0.01272 0.04830 -0.04977 -0.02456 D39 D40 D41 D42 D43 1 -0.00669 0.01852 0.12293 0.14814 0.11747 D44 D45 D46 D47 D48 1 -0.01334 -0.01318 -0.04019 0.01776 -0.00926 RFO step: Lambda0=2.421870506D-05 Lambda=-2.20209103D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03229881 RMS(Int)= 0.00078859 Iteration 2 RMS(Cart)= 0.00079215 RMS(Int)= 0.00028627 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00028627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07613 0.00055 0.00000 0.00027 0.00027 2.07640 R2 3.93052 0.00183 0.00000 0.05913 0.05941 3.98992 R3 2.62857 -0.00433 0.00000 -0.01542 -0.01511 2.61347 R4 2.08325 -0.00051 0.00000 -0.00289 -0.00238 2.08087 R5 2.08044 -0.00007 0.00000 -0.00079 -0.00079 2.07966 R6 2.08182 -0.00065 0.00000 -0.00168 -0.00168 2.08014 R7 2.62132 -0.00073 0.00000 -0.00688 -0.00705 2.61427 R8 4.56661 -0.00235 0.00000 -0.05415 -0.05452 4.51209 R9 5.36416 0.00014 0.00000 0.05537 0.05520 5.41936 R10 2.07701 0.00008 0.00000 0.00133 0.00133 2.07834 R11 2.07621 0.00027 0.00000 0.00084 0.00084 2.07705 R12 4.04419 -0.00236 0.00000 -0.03074 -0.03106 4.01313 R13 4.43031 -0.00080 0.00000 0.00040 0.00086 4.43118 R14 2.07536 0.00065 0.00000 0.00030 0.00030 2.07566 R15 2.60359 0.00414 0.00000 0.01024 0.01006 2.61364 R16 2.08717 -0.00181 0.00000 -0.00817 -0.00844 2.07873 R17 2.08236 0.00032 0.00000 -0.00053 -0.00053 2.08183 R18 2.63807 -0.00136 0.00000 0.00305 0.00317 2.64124 R19 2.08095 -0.00026 0.00000 0.00055 0.00055 2.08150 A1 1.74128 0.00092 0.00000 0.02508 0.02491 1.76619 A2 2.08753 -0.00053 0.00000 0.00674 0.00648 2.09401 A3 2.00952 -0.00083 0.00000 -0.00865 -0.00886 2.00066 A4 1.73128 0.00140 0.00000 0.00295 0.00301 1.73429 A5 2.09602 0.00122 0.00000 0.01509 0.01490 2.11092 A6 1.56940 0.00129 0.00000 0.00688 0.00707 1.57647 A7 1.57044 0.00084 0.00000 0.01093 0.01155 1.58199 A8 1.94501 -0.00114 0.00000 -0.01844 -0.01921 1.92579 A9 1.10348 -0.00066 0.00000 -0.02050 -0.02055 1.08293 A10 2.01115 0.00025 0.00000 0.00230 0.00242 2.01357 A11 2.09604 -0.00025 0.00000 -0.00012 0.00001 2.09605 A12 1.27178 0.00066 0.00000 0.01282 0.01331 1.28509 A13 1.64238 0.00050 0.00000 0.03896 0.03875 1.68113 A14 2.09010 -0.00035 0.00000 -0.00115 -0.00139 2.08871 A15 2.02598 0.00091 0.00000 0.02200 0.02178 2.04777 A16 2.45601 0.00006 0.00000 -0.03531 -0.03513 2.42089 A17 1.77144 -0.00063 0.00000 -0.03248 -0.03265 1.73879 A18 0.80969 -0.00027 0.00000 -0.01751 -0.01666 0.79304 A19 2.10208 0.00021 0.00000 -0.00226 -0.00211 2.09996 A20 2.08368 0.00002 0.00000 0.00967 0.00964 2.09332 A21 1.88803 0.00088 0.00000 0.02142 0.02097 1.90901 A22 2.01472 -0.00016 0.00000 -0.00591 -0.00601 2.00871 A23 1.56751 -0.00073 0.00000 -0.00073 -0.00063 1.56688 A24 1.29857 -0.00008 0.00000 -0.00632 -0.00633 1.29224 A25 1.62646 -0.00040 0.00000 -0.02698 -0.02674 1.59972 A26 2.10918 -0.00066 0.00000 -0.03036 -0.03045 2.07873 A27 1.82392 -0.00081 0.00000 -0.02830 -0.02850 1.79542 A28 1.69603 0.00054 0.00000 0.02776 0.02813 1.72416 A29 2.10132 0.00001 0.00000 -0.00219 -0.00182 2.09949 A30 1.97033 0.00130 0.00000 0.02753 0.02735 1.99768 A31 2.15486 -0.00164 0.00000 -0.03256 -0.03290 2.12196 A32 2.08170 0.00087 0.00000 0.00605 0.00639 2.08810 A33 2.12088 -0.00105 0.00000 -0.00719 -0.00792 2.11296 A34 2.06650 0.00017 0.00000 0.00149 0.00186 2.06836 A35 2.10264 0.00093 0.00000 0.00881 0.00859 2.11122 A36 2.09260 -0.00072 0.00000 -0.00265 -0.00254 2.09006 A37 2.07224 -0.00020 0.00000 -0.00444 -0.00437 2.06788 A38 1.42334 -0.00034 0.00000 -0.02075 -0.02152 1.40183 D1 -1.15932 0.00003 0.00000 0.04779 0.04773 -1.11159 D2 0.85183 0.00027 0.00000 0.05006 0.05026 0.90208 D3 2.98481 -0.00001 0.00000 0.04932 0.04924 3.03405 D4 -2.81102 0.00009 0.00000 0.00673 0.00670 -2.80433 D5 2.98773 -0.00012 0.00000 0.03221 0.03203 3.01975 D6 -1.28431 0.00013 0.00000 0.03448 0.03455 -1.24975 D7 0.84868 -0.00015 0.00000 0.03374 0.03353 0.88221 D8 1.33602 -0.00006 0.00000 -0.00885 -0.00901 1.32702 D9 -2.92506 -0.00093 0.00000 -0.02411 -0.02416 -2.94922 D10 0.02464 -0.00088 0.00000 -0.01419 -0.01420 0.01044 D11 -1.06040 0.00090 0.00000 0.01017 0.01016 -1.05024 D12 1.88931 0.00094 0.00000 0.02009 0.02012 1.90942 D13 0.68118 -0.00038 0.00000 -0.05380 -0.05372 0.62746 D14 -2.65230 -0.00033 0.00000 -0.04388 -0.04376 -2.69606 D15 1.84601 0.00030 0.00000 -0.03725 -0.03747 1.80854 D16 -1.74049 0.00043 0.00000 -0.03487 -0.03505 -1.77554 D17 0.08515 0.00053 0.00000 -0.04950 -0.04965 0.03550 D18 0.04739 -0.00042 0.00000 -0.03330 -0.03334 0.01405 D19 2.74406 -0.00029 0.00000 -0.03093 -0.03092 2.71314 D20 -1.71347 -0.00020 0.00000 -0.04555 -0.04552 -1.75900 D21 -2.64040 0.00040 0.00000 -0.03646 -0.03653 -2.67693 D22 0.05628 0.00053 0.00000 -0.03409 -0.03411 0.02217 D23 1.88193 0.00063 0.00000 -0.04871 -0.04872 1.83321 D24 1.38654 -0.00002 0.00000 -0.03624 -0.03594 1.35060 D25 -2.19996 0.00011 0.00000 -0.03387 -0.03352 -2.23349 D26 -0.37432 0.00021 0.00000 -0.04850 -0.04813 -0.42245 D27 -1.64367 -0.00068 0.00000 -0.03798 -0.03810 -1.68177 D28 3.10648 -0.00181 0.00000 -0.02406 -0.02352 3.08296 D29 -0.73849 -0.00018 0.00000 0.00315 0.00268 -0.73581 D30 -2.10221 -0.00155 0.00000 -0.05895 -0.05901 -2.16122 D31 3.12954 0.00067 0.00000 0.04919 0.04952 -3.10413 D32 -0.98927 0.00063 0.00000 0.04860 0.04897 -0.94030 D33 0.99759 0.00055 0.00000 0.04756 0.04764 1.04523 D34 -3.12123 0.00051 0.00000 0.04697 0.04709 -3.07413 D35 -1.01767 0.00077 0.00000 0.05414 0.05412 -0.96356 D36 1.14670 0.00072 0.00000 0.05355 0.05356 1.20026 D37 -1.89753 -0.00017 0.00000 -0.01456 -0.01475 -1.91228 D38 1.06153 -0.00022 0.00000 -0.01210 -0.01237 1.04915 D39 0.04850 -0.00078 0.00000 -0.03089 -0.03099 0.01751 D40 3.00756 -0.00083 0.00000 -0.02843 -0.02861 2.97894 D41 2.80923 -0.00160 0.00000 -0.04830 -0.04784 2.76139 D42 -0.51490 -0.00165 0.00000 -0.04585 -0.04546 -0.56036 D43 -2.26393 0.00082 0.00000 0.02722 0.02665 -2.23728 D44 1.23314 0.00178 0.00000 0.04816 0.04738 1.28052 D45 0.01037 -0.00028 0.00000 -0.00173 -0.00159 0.00879 D46 -2.94154 -0.00027 0.00000 -0.01171 -0.01159 -2.95314 D47 2.97097 -0.00025 0.00000 0.00117 0.00124 2.97221 D48 0.01905 -0.00024 0.00000 -0.00881 -0.00877 0.01028 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.114292 0.001800 NO RMS Displacement 0.032365 0.001200 NO Predicted change in Energy=-1.086985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462473 -0.141399 0.129450 2 1 0 -2.538010 0.083264 0.120681 3 6 0 -0.670218 1.612610 -0.738708 4 1 0 -1.196243 1.391911 -1.679826 5 1 0 -1.227656 2.234256 -0.021426 6 6 0 0.712287 1.588779 -0.694680 7 1 0 1.292814 1.362640 -1.601007 8 1 0 1.246977 2.172704 0.067700 9 6 0 1.358412 -0.242029 0.165885 10 1 0 2.451031 -0.131221 0.185025 11 6 0 0.631342 -0.191190 1.341341 12 1 0 1.152216 -0.022164 2.297251 13 6 0 -0.765152 -0.136202 1.323756 14 1 0 -1.294031 0.083942 2.264546 15 1 0 -1.110468 -0.734128 -0.729210 16 1 0 0.966990 -0.741918 -0.732412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098785 0.000000 3 C 2.111377 2.562439 0.000000 4 H 2.386504 2.598985 1.100507 0.000000 5 H 2.391994 2.522694 1.100760 1.860329 0.000000 6 C 2.898670 3.673666 1.383411 2.156794 2.152508 7 H 3.584441 4.390470 2.158596 2.490477 3.099606 8 H 3.563707 4.323736 2.153981 3.103677 2.477003 9 C 2.822914 3.910238 2.893668 3.550025 3.585362 10 H 3.913912 4.994064 3.692753 4.370379 4.378452 11 C 2.419756 3.407363 3.045383 3.869590 3.346012 12 H 3.398555 4.285597 3.900102 4.830322 4.016402 13 C 1.382986 2.153736 2.705755 3.397422 2.764506 14 H 2.153553 2.478637 3.427172 4.156733 3.139096 15 H 1.101150 1.851572 2.387695 2.330466 3.053848 16 H 2.646833 3.700503 2.867803 3.182830 3.765579 6 7 8 9 10 6 C 0.000000 7 H 1.099809 0.000000 8 H 1.099129 1.855502 0.000000 9 C 2.123654 2.387713 2.419296 0.000000 10 H 2.599137 2.600576 2.602227 1.098390 0.000000 11 C 2.705591 3.392542 2.754844 1.383081 2.156834 12 H 3.426415 4.139307 3.130068 2.152575 2.481998 13 C 3.038497 3.877626 3.310194 2.421030 3.411827 14 H 3.879029 4.823830 3.955476 3.397954 4.289079 15 H 2.952884 3.306392 3.826524 2.671839 3.726070 16 H 2.344877 2.299953 3.035390 1.100016 1.848517 11 12 13 14 15 11 C 0.000000 12 H 1.101655 0.000000 13 C 1.397687 2.153369 0.000000 14 H 2.152921 2.448766 1.101482 0.000000 15 H 2.759685 3.845269 2.165970 3.108940 0.000000 16 H 2.171730 3.119489 2.755909 3.843959 2.077476 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 0.364173 1.417615 0.510112 2 1 0 0.229651 2.498121 0.362667 3 6 0 -1.463819 0.671129 -0.237630 4 1 0 -2.011609 1.196983 0.558937 5 1 0 -1.328224 1.238977 -1.170816 6 6 0 -1.442032 -0.711775 -0.268096 7 1 0 -1.981758 -1.292473 0.494180 8 1 0 -1.268979 -1.236866 -1.218052 9 6 0 0.403136 -1.405004 0.522279 10 1 0 0.322693 -2.494836 0.411571 11 6 0 1.263355 -0.683348 -0.285278 12 1 0 1.856570 -1.205336 -1.052916 13 6 0 1.240976 0.714122 -0.295471 14 1 0 1.809462 1.242860 -1.076831 15 1 0 0.107604 1.056583 1.518258 16 1 0 0.069855 -1.020446 1.497510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759652 3.8655565 2.4626199 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 125.0599193464 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= 9.063129 Diff= 0.473D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.492103 Diff=-0.557D+01 RMSDP= 0.636D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.090200 Diff=-0.402D+00 RMSDP= 0.301D-02. It= 4 PL= 0.149D-02 DiagD=F ESCF= 3.028139 Diff=-0.621D-01 RMSDP= 0.507D-03. It= 5 PL= 0.597D-03 DiagD=F ESCF= 3.042600 Diff= 0.145D-01 RMSDP= 0.290D-03. It= 6 PL= 0.271D-03 DiagD=F ESCF= 3.042106 Diff=-0.494D-03 RMSDP= 0.330D-03. It= 7 PL= 0.946D-04 DiagD=F ESCF= 3.041670 Diff=-0.437D-03 RMSDP= 0.817D-04. It= 8 PL= 0.556D-04 DiagD=F ESCF= 3.041801 Diff= 0.131D-03 RMSDP= 0.615D-04. 3-point extrapolation. It= 9 PL= 0.348D-04 DiagD=F ESCF= 3.041782 Diff=-0.188D-04 RMSDP= 0.132D-03. It= 10 PL= 0.120D-03 DiagD=F ESCF= 3.041769 Diff=-0.131D-04 RMSDP= 0.747D-04. It= 11 PL= 0.414D-04 DiagD=F ESCF= 3.041794 Diff= 0.247D-04 RMSDP= 0.562D-04. It= 12 PL= 0.269D-04 DiagD=F ESCF= 3.041778 Diff=-0.156D-04 RMSDP= 0.133D-03. It= 13 PL= 0.526D-05 DiagD=F ESCF= 3.041724 Diff=-0.537D-04 RMSDP= 0.102D-04. 4-point extrapolation. It= 14 PL= 0.284D-05 DiagD=F ESCF= 3.041758 Diff= 0.335D-04 RMSDP= 0.773D-05. It= 15 PL= 0.369D-05 DiagD=F ESCF= 3.041759 Diff= 0.875D-06 RMSDP= 0.368D-04. It= 16 PL= 0.306D-05 DiagD=F ESCF= 3.041754 Diff=-0.527D-05 RMSDP= 0.472D-05. It= 17 PL= 0.162D-05 DiagD=F ESCF= 3.041757 Diff= 0.385D-05 RMSDP= 0.354D-05. 3-point extrapolation. It= 18 PL= 0.111D-05 DiagD=F ESCF= 3.041757 Diff=-0.622D-07 RMSDP= 0.821D-05. It= 19 PL= 0.422D-05 DiagD=F ESCF= 3.041757 Diff=-0.353D-07 RMSDP= 0.419D-05. It= 20 PL= 0.136D-05 DiagD=F ESCF= 3.041757 Diff= 0.684D-07 RMSDP= 0.316D-05. It= 21 PL= 0.930D-06 DiagD=F ESCF= 3.041757 Diff=-0.495D-07 RMSDP= 0.851D-05. It= 22 PL= 0.417D-06 DiagD=F ESCF= 3.041757 Diff=-0.211D-06 RMSDP= 0.334D-06. It= 23 PL= 0.249D-06 DiagD=F ESCF= 3.041757 Diff= 0.146D-06 RMSDP= 0.252D-06. 3-point extrapolation. It= 24 PL= 0.154D-06 DiagD=F ESCF= 3.041757 Diff=-0.318D-09 RMSDP= 0.505D-06. It= 25 PL= 0.516D-06 DiagD=F ESCF= 3.041757 Diff=-0.254D-09 RMSDP= 0.313D-06. It= 26 PL= 0.197D-06 DiagD=F ESCF= 3.041757 Diff= 0.477D-09 RMSDP= 0.234D-06. It= 27 PL= 0.118D-06 DiagD=F ESCF= 3.041757 Diff=-0.268D-09 RMSDP= 0.467D-06. It= 28 PL= 0.478D-07 DiagD=F ESCF= 3.041757 Diff=-0.692D-09 RMSDP= 0.631D-07. Energy= 0.111784709612 NIter= 29. Dipole moment= -0.215650 -0.002148 0.051317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205052 -0.000454982 0.000586686 2 1 -0.000236274 -0.000050934 0.000100518 3 6 -0.000419949 -0.000040116 0.000340606 4 1 0.000301575 0.000290345 0.000099672 5 1 0.000031454 -0.000261604 -0.000534625 6 6 0.000269259 -0.000128237 -0.000105895 7 1 -0.000236870 -0.000069737 -0.000371651 8 1 0.000171739 -0.000052104 0.000329096 9 6 -0.001146966 0.001144470 0.000966729 10 1 -0.000054893 0.000934933 0.000369744 11 6 0.000646050 -0.000395212 -0.001440841 12 1 -0.000000172 -0.000458821 0.000024397 13 6 0.000738063 0.000398793 -0.000346080 14 1 -0.000055842 -0.000020873 0.000054971 15 1 0.000174194 0.001116544 -0.000391245 16 1 0.000023684 -0.001952467 0.000317918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952467 RMS 0.000569070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001685599 RMS 0.000287449 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 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.08598 0.00115 0.00774 0.01013 0.01136 Eigenvalues --- 0.01285 0.01383 0.01646 0.01849 0.01997 Eigenvalues --- 0.02100 0.02427 0.02707 0.03163 0.03269 Eigenvalues --- 0.03532 0.04033 0.04641 0.04847 0.05252 Eigenvalues --- 0.05912 0.06259 0.07038 0.08112 0.09989 Eigenvalues --- 0.10277 0.13050 0.15330 0.26806 0.28935 Eigenvalues --- 0.30157 0.31120 0.31210 0.33829 0.34174 Eigenvalues --- 0.36222 0.37021 0.37591 0.40656 0.41333 Eigenvalues --- 0.52535 0.740291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00758 0.52910 -0.12873 -0.03047 -0.00059 R6 R7 R8 R9 R10 1 -0.00539 -0.18140 0.04241 0.00405 -0.00135 R11 R12 R13 R14 R15 1 -0.00047 0.53423 0.10897 0.00079 -0.14662 R16 R17 R18 R19 A1 1 -0.03269 0.00185 0.11533 0.00313 -0.00293 A2 A3 A4 A5 A6 1 0.02019 -0.00463 0.04958 0.05490 -0.04100 A7 A8 A9 A10 A11 1 -0.07571 -0.00275 -0.04502 -0.02559 0.01878 A12 A13 A14 A15 A16 1 -0.05224 -0.01063 0.05457 -0.09627 -0.06870 A17 A18 A19 A20 A21 1 0.02655 -0.00658 0.05143 0.03039 -0.02811 A22 A23 A24 A25 A26 1 -0.03365 -0.02694 -0.01463 -0.06690 -0.09636 A27 A28 A29 A30 A31 1 -0.00757 0.06725 0.04040 -0.01283 0.01498 A32 A33 A34 A35 A36 1 0.02608 0.01234 -0.03450 0.02709 0.02056 A37 A38 D1 D2 D3 1 -0.04399 0.14687 -0.00107 -0.02816 -0.00278 D4 D5 D6 D7 D8 1 -0.01357 -0.03884 -0.06592 -0.04055 -0.05134 D9 D10 D11 D12 D13 1 0.00898 0.02785 0.04590 0.06477 -0.17734 D14 D15 D16 D17 D18 1 -0.15847 -0.05090 0.06506 -0.02296 -0.00682 D19 D20 D21 D22 D23 1 0.10914 0.02112 -0.12017 -0.00420 -0.09223 D24 D25 D26 D27 D28 1 -0.05181 0.06415 -0.02387 0.11806 0.16535 D29 D30 D31 D32 D33 1 -0.02113 0.09142 -0.00836 0.05826 -0.04677 D34 D35 D36 D37 D38 1 0.01985 -0.01168 0.05494 -0.04801 -0.02610 D39 D40 D41 D42 D43 1 0.00413 0.02604 0.12793 0.14984 0.12465 D44 D45 D46 D47 D48 1 -0.00338 -0.01289 -0.03799 0.01482 -0.01028 RFO step: Lambda0=5.633259254D-08 Lambda=-3.00808279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01752987 RMS(Int)= 0.00028151 Iteration 2 RMS(Cart)= 0.00027952 RMS(Int)= 0.00010385 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07640 0.00022 0.00000 0.00007 0.00007 2.07647 R2 3.98992 0.00028 0.00000 0.01797 0.01805 4.00797 R3 2.61347 -0.00016 0.00000 -0.00255 -0.00251 2.61096 R4 2.08087 -0.00009 0.00000 -0.00036 -0.00027 2.08061 R5 2.07966 -0.00029 0.00000 -0.00053 -0.00053 2.07913 R6 2.08014 -0.00051 0.00000 -0.00214 -0.00214 2.07800 R7 2.61427 -0.00003 0.00000 -0.00093 -0.00107 2.61320 R8 4.51209 -0.00075 0.00000 -0.02970 -0.02975 4.48234 R9 5.41936 0.00040 0.00000 0.08329 0.08322 5.50258 R10 2.07834 0.00020 0.00000 0.00109 0.00109 2.07943 R11 2.07705 0.00028 0.00000 0.00101 0.00101 2.07806 R12 4.01313 -0.00051 0.00000 -0.01278 -0.01283 4.00030 R13 4.43118 0.00037 0.00000 0.04579 0.04584 4.47701 R14 2.07566 0.00005 0.00000 0.00088 0.00088 2.07654 R15 2.61364 -0.00169 0.00000 -0.00308 -0.00310 2.61055 R16 2.07873 0.00048 0.00000 0.00168 0.00181 2.08054 R17 2.08183 -0.00005 0.00000 0.00010 0.00010 2.08193 R18 2.64124 -0.00035 0.00000 0.00007 0.00010 2.64135 R19 2.08150 0.00007 0.00000 0.00038 0.00038 2.08188 A1 1.76619 0.00018 0.00000 0.00486 0.00483 1.77102 A2 2.09401 0.00009 0.00000 0.00105 0.00105 2.09506 A3 2.00066 -0.00022 0.00000 0.00217 0.00201 2.00267 A4 1.73429 0.00000 0.00000 -0.00126 -0.00123 1.73305 A5 2.11092 0.00026 0.00000 0.00541 0.00531 2.11623 A6 1.57647 0.00019 0.00000 -0.00307 -0.00302 1.57345 A7 1.58199 0.00012 0.00000 0.00479 0.00492 1.58691 A8 1.92579 -0.00024 0.00000 -0.00795 -0.00819 1.91760 A9 1.08293 -0.00024 0.00000 -0.00886 -0.00880 1.07413 A10 2.01357 -0.00006 0.00000 -0.00025 -0.00025 2.01332 A11 2.09605 0.00003 0.00000 -0.00251 -0.00259 2.09346 A12 1.28509 -0.00001 0.00000 0.00056 0.00067 1.28576 A13 1.68113 0.00010 0.00000 0.01535 0.01535 1.69648 A14 2.08871 0.00000 0.00000 0.00557 0.00566 2.09437 A15 2.04777 0.00013 0.00000 0.00971 0.00968 2.05745 A16 2.42089 -0.00004 0.00000 -0.01569 -0.01564 2.40525 A17 1.73879 -0.00006 0.00000 -0.01704 -0.01720 1.72159 A18 0.79304 -0.00007 0.00000 -0.00730 -0.00704 0.78600 A19 2.09996 -0.00014 0.00000 -0.00604 -0.00608 2.09388 A20 2.09332 -0.00003 0.00000 0.00271 0.00275 2.09607 A21 1.90901 0.00007 0.00000 0.00881 0.00862 1.91763 A22 2.00871 0.00017 0.00000 0.00286 0.00287 2.01159 A23 1.56688 0.00017 0.00000 0.00586 0.00592 1.57280 A24 1.29224 0.00007 0.00000 -0.00342 -0.00319 1.28905 A25 1.59972 -0.00021 0.00000 -0.01365 -0.01351 1.58621 A26 2.07873 -0.00012 0.00000 -0.02020 -0.02037 2.05836 A27 1.79542 -0.00041 0.00000 -0.02351 -0.02370 1.77173 A28 1.72416 0.00031 0.00000 0.00970 0.00974 1.73390 A29 2.09949 -0.00019 0.00000 -0.00565 -0.00559 2.09390 A30 1.99768 0.00019 0.00000 0.00611 0.00619 2.00387 A31 2.12196 -0.00009 0.00000 -0.00637 -0.00667 2.11529 A32 2.08810 -0.00004 0.00000 0.00127 0.00138 2.08947 A33 2.11296 0.00018 0.00000 0.00021 0.00001 2.11298 A34 2.06836 -0.00013 0.00000 -0.00135 -0.00126 2.06710 A35 2.11122 0.00006 0.00000 0.00175 0.00160 2.11282 A36 2.09006 -0.00007 0.00000 -0.00050 -0.00044 2.08961 A37 2.06788 0.00001 0.00000 -0.00060 -0.00053 2.06735 A38 1.40183 -0.00040 0.00000 -0.03629 -0.03639 1.36544 D1 -1.11159 -0.00007 0.00000 0.01705 0.01703 -1.09456 D2 0.90208 -0.00013 0.00000 0.01682 0.01678 0.91887 D3 3.03405 -0.00013 0.00000 0.02309 0.02311 3.05716 D4 -2.80433 -0.00010 0.00000 -0.00251 -0.00265 -2.80697 D5 3.01975 -0.00023 0.00000 0.01478 0.01475 3.03450 D6 -1.24975 -0.00028 0.00000 0.01454 0.01450 -1.23526 D7 0.88221 -0.00028 0.00000 0.02081 0.02083 0.90304 D8 1.32702 -0.00025 0.00000 -0.00479 -0.00493 1.32209 D9 -2.94922 -0.00007 0.00000 -0.00168 -0.00169 -2.95091 D10 0.01044 -0.00002 0.00000 0.00237 0.00236 0.01280 D11 -1.05024 0.00018 0.00000 0.00377 0.00374 -1.04650 D12 1.90942 0.00023 0.00000 0.00782 0.00779 1.91721 D13 0.62746 -0.00038 0.00000 -0.02515 -0.02516 0.60230 D14 -2.69606 -0.00032 0.00000 -0.02110 -0.02112 -2.71718 D15 1.80854 0.00007 0.00000 -0.01903 -0.01915 1.78939 D16 -1.77554 0.00010 0.00000 -0.01954 -0.01961 -1.79515 D17 0.03550 -0.00013 0.00000 -0.02938 -0.02939 0.00611 D18 0.01405 -0.00002 0.00000 -0.00847 -0.00852 0.00553 D19 2.71314 0.00001 0.00000 -0.00899 -0.00898 2.70416 D20 -1.75900 -0.00022 0.00000 -0.01883 -0.01876 -1.77776 D21 -2.67693 0.00006 0.00000 -0.01547 -0.01560 -2.69253 D22 0.02217 0.00009 0.00000 -0.01599 -0.01605 0.00611 D23 1.83321 -0.00014 0.00000 -0.02583 -0.02584 1.80737 D24 1.35060 -0.00006 0.00000 -0.01739 -0.01737 1.33323 D25 -2.23349 -0.00003 0.00000 -0.01790 -0.01782 -2.25131 D26 -0.42245 -0.00026 0.00000 -0.02774 -0.02761 -0.45005 D27 -1.68177 -0.00008 0.00000 -0.01905 -0.01903 -1.70080 D28 3.08296 -0.00021 0.00000 -0.00607 -0.00589 3.07707 D29 -0.73581 -0.00019 0.00000 -0.00160 -0.00149 -0.73730 D30 -2.16122 -0.00040 0.00000 -0.02891 -0.02890 -2.19012 D31 -3.10413 0.00030 0.00000 0.03765 0.03762 -3.06650 D32 -0.94030 0.00008 0.00000 0.02722 0.02721 -0.91310 D33 1.04523 0.00037 0.00000 0.03985 0.03980 1.08503 D34 -3.07413 0.00014 0.00000 0.02942 0.02938 -3.04475 D35 -0.96356 0.00020 0.00000 0.03694 0.03691 -0.92665 D36 1.20026 -0.00003 0.00000 0.02651 0.02649 1.22675 D37 -1.91228 0.00000 0.00000 -0.00430 -0.00424 -1.91652 D38 1.04915 0.00004 0.00000 -0.00354 -0.00351 1.04564 D39 0.01751 -0.00037 0.00000 -0.02854 -0.02863 -0.01112 D40 2.97894 -0.00033 0.00000 -0.02779 -0.02790 2.95104 D41 2.76139 -0.00056 0.00000 -0.04477 -0.04480 2.71658 D42 -0.56036 -0.00052 0.00000 -0.04402 -0.04407 -0.60443 D43 -2.23728 0.00030 0.00000 0.01284 0.01246 -2.22483 D44 1.28052 0.00057 0.00000 0.03050 0.03018 1.31070 D45 0.00879 -0.00007 0.00000 -0.00501 -0.00503 0.00376 D46 -2.95314 -0.00012 0.00000 -0.00902 -0.00903 -2.96217 D47 2.97221 -0.00002 0.00000 -0.00400 -0.00404 2.96816 D48 0.01028 -0.00007 0.00000 -0.00801 -0.00805 0.00224 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.074532 0.001800 NO RMS Displacement 0.017550 0.001200 NO Predicted change in Energy=-1.559893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463826 -0.144302 0.128131 2 1 0 -2.540949 0.072769 0.118590 3 6 0 -0.669538 1.623855 -0.732720 4 1 0 -1.207391 1.413083 -1.669091 5 1 0 -1.214391 2.243683 -0.005992 6 6 0 0.712348 1.580120 -0.705536 7 1 0 1.272844 1.339728 -1.621456 8 1 0 1.267732 2.160035 0.045800 9 6 0 1.357714 -0.235452 0.171005 10 1 0 2.446843 -0.091781 0.196350 11 6 0 0.628195 -0.190365 1.343248 12 1 0 1.144428 -0.020611 2.301604 13 6 0 -0.768586 -0.143038 1.322126 14 1 0 -1.301002 0.064346 2.264055 15 1 0 -1.099711 -0.708735 -0.744255 16 1 0 0.983106 -0.773478 -0.713494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098820 0.000000 3 C 2.120928 2.575418 0.000000 4 H 2.391905 2.602042 1.100228 0.000000 5 H 2.404720 2.547184 1.099629 1.858990 0.000000 6 C 2.899027 3.679025 1.382845 2.154469 2.154530 7 H 3.571101 4.379265 2.154861 2.481777 3.100515 8 H 3.574654 4.343734 2.155597 3.102423 2.484072 9 C 2.823337 3.911179 2.895426 3.561375 3.576753 10 H 3.911616 4.991112 3.676739 4.370116 4.347409 11 C 2.419748 3.407712 3.047154 3.874869 3.337687 12 H 3.397392 4.284422 3.898957 4.832489 4.002006 13 C 1.381660 2.153217 2.711847 3.400211 2.767503 14 H 2.152259 2.478015 3.436783 4.159026 3.148035 15 H 1.101009 1.852679 2.371953 2.317117 3.045481 16 H 2.663019 3.718530 2.911840 3.239212 3.799054 6 7 8 9 10 6 C 0.000000 7 H 1.100388 0.000000 8 H 1.099663 1.858136 0.000000 9 C 2.116866 2.387742 2.400444 0.000000 10 H 2.572377 2.594592 2.546299 1.098857 0.000000 11 C 2.709098 3.397974 2.759847 1.381443 2.152342 12 H 3.433937 4.154204 3.139916 2.151999 2.476580 13 C 3.045299 3.876945 3.328624 2.419663 3.407196 14 H 3.894820 4.832027 3.988855 3.396985 4.283238 15 H 2.919574 3.254950 3.802475 2.664701 3.720674 16 H 2.369134 2.318186 3.043524 1.100973 1.853389 11 12 13 14 15 11 C 0.000000 12 H 1.101708 0.000000 13 C 1.397742 2.152670 0.000000 14 H 2.152804 2.447194 1.101684 0.000000 15 H 2.758991 3.845378 2.167852 3.112571 0.000000 16 H 2.167065 3.111856 2.758555 3.845114 2.084050 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 -0.393562 -1.410674 0.512488 2 1 0 -0.285356 -2.494919 0.370680 3 6 0 1.452910 -0.699076 -0.250733 4 1 0 1.992722 -1.248335 0.535028 5 1 0 1.297947 -1.250765 -1.189248 6 6 0 1.458354 0.683753 -0.254417 7 1 0 2.006762 1.233384 0.525331 8 1 0 1.302136 1.233299 -1.194021 9 6 0 -0.374222 1.412596 0.514724 10 1 0 -0.254903 2.496097 0.375887 11 6 0 -1.250458 0.706508 -0.286545 12 1 0 -1.834740 1.236109 -1.055893 13 6 0 -1.258650 -0.691207 -0.289369 14 1 0 -1.847266 -1.211045 -1.062032 15 1 0 -0.100083 -1.044607 1.508523 16 1 0 -0.083458 1.039377 1.508859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3816964 3.8584060 2.4576745 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 125.0389616044 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= 100.804044 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.445D-01 DiagD=T ESCF= 19.933819 Diff=-0.809D+02 RMSDP= 0.456D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.997103 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.615D-02 DiagD=F ESCF= -0.952665 Diff=-0.695D+01 RMSDP= 0.718D-02. It= 5 PL= 0.489D-02 DiagD=F ESCF= 3.113923 Diff= 0.407D+01 RMSDP= 0.335D-02. It= 6 PL= 0.174D-02 DiagD=F ESCF= 3.050093 Diff=-0.638D-01 RMSDP= 0.174D-02. It= 7 PL= 0.490D-03 DiagD=F ESCF= 3.036741 Diff=-0.134D-01 RMSDP= 0.547D-03. It= 8 PL= 0.170D-03 DiagD=F ESCF= 3.039112 Diff= 0.237D-02 RMSDP= 0.369D-03. It= 9 PL= 0.112D-03 DiagD=F ESCF= 3.038477 Diff=-0.635D-03 RMSDP= 0.660D-03. It= 10 PL= 0.696D-04 DiagD=F ESCF= 3.037098 Diff=-0.138D-02 RMSDP= 0.129D-03. It= 11 PL= 0.295D-04 DiagD=F ESCF= 3.037762 Diff= 0.664D-03 RMSDP= 0.709D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.037738 Diff=-0.242D-04 RMSDP= 0.116D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037694 Diff=-0.442D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.603D-05 DiagD=F ESCF= 3.037712 Diff= 0.181D-04 RMSDP= 0.160D-04. It= 15 PL= 0.624D-05 DiagD=F ESCF= 3.037712 Diff= 0.610D-06 RMSDP= 0.609D-04. It= 16 PL= 0.284D-05 DiagD=F ESCF= 3.037700 Diff=-0.127D-04 RMSDP= 0.336D-05. It= 17 PL= 0.554D-05 DiagD=F ESCF= 3.037709 Diff= 0.964D-05 RMSDP= 0.549D-05. It= 18 PL= 0.197D-05 DiagD=F ESCF= 3.037709 Diff=-0.132D-06 RMSDP= 0.666D-05. It= 19 PL= 0.906D-06 DiagD=F ESCF= 3.037709 Diff=-0.154D-06 RMSDP= 0.224D-05. It= 20 PL= 0.549D-06 DiagD=F ESCF= 3.037709 Diff= 0.335D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.380D-06 DiagD=F ESCF= 3.037709 Diff=-0.977D-08 RMSDP= 0.319D-05. It= 22 PL= 0.151D-05 DiagD=F ESCF= 3.037709 Diff=-0.742D-08 RMSDP= 0.155D-05. It= 23 PL= 0.580D-06 DiagD=F ESCF= 3.037709 Diff= 0.143D-07 RMSDP= 0.136D-05. It= 24 PL= 0.356D-06 DiagD=F ESCF= 3.037709 Diff=-0.846D-08 RMSDP= 0.302D-05. It= 25 PL= 0.256D-06 DiagD=F ESCF= 3.037709 Diff=-0.270D-07 RMSDP= 0.363D-06. It= 26 PL= 0.125D-06 DiagD=F ESCF= 3.037709 Diff= 0.168D-07 RMSDP= 0.152D-06. It= 27 PL= 0.450D-07 DiagD=F ESCF= 3.037709 Diff=-0.112D-09 RMSDP= 0.169D-06. It= 28 PL= 0.406D-07 DiagD=F ESCF= 3.037709 Diff=-0.103D-09 RMSDP= 0.619D-07. Energy= 0.111635938428 NIter= 29. Dipole moment= 0.214362 -0.000412 0.050540 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000389797 0.000250095 -0.000187208 2 1 -0.000046350 -0.000086150 0.000041002 3 6 0.000081969 -0.000049073 -0.000025309 4 1 -0.000061697 0.000114515 0.000056949 5 1 -0.000066816 -0.000159952 -0.000016908 6 6 0.000161712 -0.000122295 -0.000178641 7 1 -0.000031934 0.000063201 0.000029373 8 1 -0.000129080 0.000160144 -0.000080649 9 6 0.000615013 -0.000160606 -0.000332134 10 1 0.000070244 -0.000125037 -0.000068607 11 6 -0.000546133 0.000035024 0.000562965 12 1 0.000016660 0.000033538 0.000009336 13 6 0.000236215 -0.000203522 0.000049349 14 1 -0.000016665 0.000002584 0.000003245 15 1 -0.000116371 0.000173074 0.000114918 16 1 0.000223029 0.000074460 0.000022319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615013 RMS 0.000194654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000740916 RMS 0.000106892 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 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.08659 0.00151 0.00740 0.01033 0.01126 Eigenvalues --- 0.01303 0.01368 0.01654 0.01887 0.02033 Eigenvalues --- 0.02093 0.02428 0.02713 0.03247 0.03326 Eigenvalues --- 0.03526 0.04045 0.04673 0.04924 0.05298 Eigenvalues --- 0.05992 0.06214 0.06949 0.08110 0.09998 Eigenvalues --- 0.10285 0.12919 0.15318 0.26766 0.29028 Eigenvalues --- 0.30077 0.31119 0.31205 0.33839 0.34176 Eigenvalues --- 0.36221 0.37025 0.37585 0.40660 0.41332 Eigenvalues --- 0.53112 0.740251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00737 0.53809 -0.12783 -0.02808 -0.00092 R6 R7 R8 R9 R10 1 -0.00547 -0.18131 0.04325 0.00325 -0.00134 R11 R12 R13 R14 R15 1 -0.00005 0.52460 0.10610 0.00077 -0.14567 R16 R17 R18 R19 A1 1 -0.03557 0.00179 0.11554 0.00342 0.00076 A2 A3 A4 A5 A6 1 0.01911 -0.00712 0.04478 0.05599 -0.04130 A7 A8 A9 A10 A11 1 -0.07573 -0.00535 -0.04525 -0.02589 0.01983 A12 A13 A14 A15 A16 1 -0.05130 -0.00935 0.05439 -0.09837 -0.06943 A17 A18 A19 A20 A21 1 0.02568 -0.00422 0.05301 0.02781 -0.02405 A22 A23 A24 A25 A26 1 -0.03459 -0.02544 -0.01264 -0.06820 -0.09465 A27 A28 A29 A30 A31 1 -0.00421 0.06589 0.04292 -0.01235 0.01313 A32 A33 A34 A35 A36 1 0.02668 0.01075 -0.03373 0.03151 0.01845 A37 A38 D1 D2 D3 1 -0.04633 0.14503 0.00060 -0.02689 -0.00205 D4 D5 D6 D7 D8 1 -0.01472 -0.03588 -0.06336 -0.03852 -0.05119 D9 D10 D11 D12 D13 1 0.00964 0.02883 0.04765 0.06684 -0.18159 D14 D15 D16 D17 D18 1 -0.16240 -0.04669 0.06345 -0.02488 -0.00107 D19 D20 D21 D22 D23 1 0.10907 0.02074 -0.11824 -0.00810 -0.09644 D24 D25 D26 D27 D28 1 -0.04573 0.06441 -0.02392 0.11457 0.16420 D29 D30 D31 D32 D33 1 -0.02037 0.09017 -0.00648 0.06139 -0.04774 D34 D35 D36 D37 D38 1 0.02013 -0.01204 0.05584 -0.04530 -0.02460 D39 D40 D41 D42 D43 1 0.00968 0.03037 0.12996 0.15065 0.12693 D44 D45 D46 D47 D48 1 0.00046 -0.01322 -0.03849 0.01322 -0.01206 RFO step: Lambda0=2.092879465D-08 Lambda=-1.26710478D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00533231 RMS(Int)= 0.00001929 Iteration 2 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07647 0.00003 0.00000 -0.00002 -0.00002 2.07645 R2 4.00797 0.00006 0.00000 -0.00419 -0.00419 4.00378 R3 2.61096 0.00023 0.00000 0.00128 0.00128 2.61224 R4 2.08061 -0.00009 0.00000 -0.00072 -0.00071 2.07990 R5 2.07913 -0.00004 0.00000 -0.00007 -0.00007 2.07906 R6 2.07800 -0.00007 0.00000 -0.00007 -0.00007 2.07793 R7 2.61320 0.00011 0.00000 0.00044 0.00044 2.61364 R8 4.48234 -0.00012 0.00000 -0.00501 -0.00502 4.47732 R9 5.50258 0.00018 0.00000 0.01200 0.01198 5.51456 R10 2.07943 -0.00005 0.00000 -0.00031 -0.00031 2.07912 R11 2.07806 -0.00004 0.00000 -0.00002 -0.00002 2.07804 R12 4.00030 0.00019 0.00000 0.00464 0.00464 4.00494 R13 4.47701 0.00000 0.00000 0.00022 0.00023 4.47724 R14 2.07654 0.00005 0.00000 -0.00004 -0.00004 2.07650 R15 2.61055 0.00074 0.00000 0.00182 0.00182 2.61237 R16 2.08054 -0.00009 0.00000 -0.00105 -0.00105 2.07949 R17 2.08193 0.00002 0.00000 0.00009 0.00009 2.08201 R18 2.64135 0.00005 0.00000 -0.00047 -0.00046 2.64089 R19 2.08188 0.00001 0.00000 0.00008 0.00008 2.08196 A1 1.77102 0.00013 0.00000 0.00279 0.00280 1.77382 A2 2.09506 0.00001 0.00000 0.00011 0.00011 2.09517 A3 2.00267 -0.00001 0.00000 0.00029 0.00029 2.00296 A4 1.73305 -0.00001 0.00000 0.00052 0.00051 1.73357 A5 2.11623 -0.00002 0.00000 -0.00154 -0.00154 2.11469 A6 1.57345 -0.00004 0.00000 0.00000 0.00000 1.57345 A7 1.58691 -0.00013 0.00000 0.00013 0.00015 1.58706 A8 1.91760 0.00015 0.00000 0.00025 0.00022 1.91782 A9 1.07413 0.00019 0.00000 0.00008 0.00010 1.07423 A10 2.01332 -0.00006 0.00000 -0.00160 -0.00159 2.01173 A11 2.09346 0.00001 0.00000 0.00119 0.00119 2.09465 A12 1.28576 -0.00003 0.00000 0.00406 0.00408 1.28984 A13 1.69648 0.00008 0.00000 0.00986 0.00986 1.70634 A14 2.09437 0.00005 0.00000 0.00012 0.00011 2.09448 A15 2.05745 -0.00014 0.00000 0.00159 0.00159 2.05904 A16 2.40525 -0.00001 0.00000 -0.00682 -0.00683 2.39842 A17 1.72159 0.00015 0.00000 -0.00405 -0.00406 1.71753 A18 0.78600 0.00021 0.00000 -0.00010 -0.00009 0.78592 A19 2.09388 0.00006 0.00000 0.00034 0.00035 2.09423 A20 2.09607 -0.00014 0.00000 -0.00155 -0.00155 2.09452 A21 1.91763 0.00002 0.00000 0.00090 0.00088 1.91851 A22 2.01159 0.00004 0.00000 0.00067 0.00067 2.01226 A23 1.57280 0.00001 0.00000 0.00138 0.00138 1.57419 A24 1.28905 0.00002 0.00000 -0.00234 -0.00233 1.28672 A25 1.58621 0.00007 0.00000 -0.00088 -0.00087 1.58534 A26 2.05836 0.00005 0.00000 -0.00216 -0.00217 2.05619 A27 1.77173 0.00009 0.00000 0.00280 0.00281 1.77454 A28 1.73390 -0.00006 0.00000 0.00101 0.00099 1.73489 A29 2.09390 0.00010 0.00000 0.00111 0.00110 2.09500 A30 2.00387 -0.00004 0.00000 -0.00169 -0.00170 2.00217 A31 2.11529 -0.00005 0.00000 -0.00030 -0.00028 2.11501 A32 2.08947 -0.00002 0.00000 -0.00079 -0.00079 2.08869 A33 2.11298 0.00001 0.00000 0.00087 0.00087 2.11384 A34 2.06710 0.00000 0.00000 0.00000 -0.00001 2.06710 A35 2.11282 0.00012 0.00000 0.00074 0.00074 2.11356 A36 2.08961 -0.00007 0.00000 -0.00082 -0.00082 2.08879 A37 2.06735 -0.00005 0.00000 -0.00004 -0.00004 2.06731 A38 1.36544 0.00006 0.00000 -0.00238 -0.00239 1.36305 D1 -1.09456 0.00004 0.00000 0.01081 0.01081 -1.08375 D2 0.91887 -0.00003 0.00000 0.00922 0.00922 0.92809 D3 3.05716 0.00000 0.00000 0.00946 0.00946 3.06662 D4 -2.80697 -0.00007 0.00000 -0.00042 -0.00042 -2.80740 D5 3.03450 -0.00002 0.00000 0.00959 0.00958 3.04409 D6 -1.23526 -0.00008 0.00000 0.00799 0.00799 -1.22726 D7 0.90304 -0.00005 0.00000 0.00824 0.00824 0.91128 D8 1.32209 -0.00012 0.00000 -0.00164 -0.00165 1.32044 D9 -2.95091 -0.00002 0.00000 -0.00249 -0.00248 -2.95339 D10 0.01280 -0.00006 0.00000 -0.00327 -0.00327 0.00953 D11 -1.04650 0.00013 0.00000 0.00129 0.00130 -1.04519 D12 1.91721 0.00009 0.00000 0.00051 0.00052 1.91773 D13 0.60230 0.00003 0.00000 0.00067 0.00067 0.60296 D14 -2.71718 -0.00001 0.00000 -0.00012 -0.00012 -2.71730 D15 1.78939 0.00005 0.00000 -0.00917 -0.00918 1.78021 D16 -1.79515 -0.00004 0.00000 -0.01039 -0.01040 -1.80555 D17 0.00611 0.00000 0.00000 -0.01168 -0.01169 -0.00558 D18 0.00553 -0.00001 0.00000 -0.00992 -0.00992 -0.00440 D19 2.70416 -0.00010 0.00000 -0.01114 -0.01114 2.69303 D20 -1.77776 -0.00006 0.00000 -0.01243 -0.01242 -1.79018 D21 -2.69253 0.00002 0.00000 -0.00878 -0.00879 -2.70132 D22 0.00611 -0.00007 0.00000 -0.01001 -0.01001 -0.00389 D23 1.80737 -0.00004 0.00000 -0.01129 -0.01129 1.79608 D24 1.33323 0.00004 0.00000 -0.00746 -0.00746 1.32578 D25 -2.25131 -0.00004 0.00000 -0.00868 -0.00868 -2.25999 D26 -0.45005 -0.00001 0.00000 -0.00997 -0.00996 -0.46001 D27 -1.70080 0.00000 0.00000 -0.00182 -0.00181 -1.70261 D28 3.07707 0.00006 0.00000 0.00361 0.00361 3.08069 D29 -0.73730 0.00007 0.00000 0.00832 0.00829 -0.72901 D30 -2.19012 0.00007 0.00000 -0.00229 -0.00228 -2.19240 D31 -3.06650 0.00003 0.00000 0.00907 0.00907 -3.05743 D32 -0.91310 0.00015 0.00000 0.01154 0.01155 -0.90155 D33 1.08503 -0.00004 0.00000 0.00790 0.00790 1.09293 D34 -3.04475 0.00008 0.00000 0.01037 0.01037 -3.03438 D35 -0.92665 -0.00009 0.00000 0.00721 0.00721 -0.91944 D36 1.22675 0.00003 0.00000 0.00969 0.00969 1.23644 D37 -1.91652 -0.00008 0.00000 -0.00266 -0.00267 -1.91919 D38 1.04564 -0.00010 0.00000 -0.00215 -0.00217 1.04348 D39 -0.01112 0.00003 0.00000 0.00183 0.00183 -0.00930 D40 2.95104 0.00001 0.00000 0.00233 0.00233 2.95337 D41 2.71658 0.00005 0.00000 -0.00104 -0.00104 2.71555 D42 -0.60443 0.00003 0.00000 -0.00053 -0.00054 -0.60497 D43 -2.22483 -0.00008 0.00000 -0.00319 -0.00319 -2.22801 D44 1.31070 -0.00013 0.00000 -0.00107 -0.00107 1.30963 D45 0.00376 -0.00002 0.00000 -0.00416 -0.00416 -0.00040 D46 -2.96217 0.00002 0.00000 -0.00331 -0.00330 -2.96547 D47 2.96816 -0.00005 0.00000 -0.00374 -0.00374 2.96442 D48 0.00224 0.00000 0.00000 -0.00289 -0.00289 -0.00065 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.020757 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy=-6.342138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463468 -0.143174 0.125471 2 1 0 -2.541373 0.069888 0.115136 3 6 0 -0.670176 1.625496 -0.729765 4 1 0 -1.214998 1.421790 -1.663626 5 1 0 -1.209403 2.243093 0.002978 6 6 0 0.711964 1.578250 -0.710740 7 1 0 1.266536 1.332831 -1.628733 8 1 0 1.271944 2.161172 0.034816 9 6 0 1.360458 -0.234914 0.174370 10 1 0 2.449593 -0.091833 0.201856 11 6 0 0.626874 -0.189692 1.345205 12 1 0 1.140825 -0.018535 2.304591 13 6 0 -0.769686 -0.144557 1.321096 14 1 0 -1.304502 0.059850 2.262365 15 1 0 -1.096255 -0.705114 -0.746752 16 1 0 0.989483 -0.774694 -0.709900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098810 0.000000 3 C 2.118710 2.575879 0.000000 4 H 2.389920 2.598250 1.100192 0.000000 5 H 2.402878 2.551380 1.099593 1.857993 0.000000 6 C 2.897422 3.679868 1.383078 2.155377 2.154776 7 H 3.564933 4.374503 2.155145 2.483373 3.101828 8 H 3.577808 4.349863 2.154847 3.101012 2.482904 9 C 2.825838 3.914166 2.898630 3.571536 3.574084 10 H 3.914143 4.994338 3.681045 4.381815 4.345076 11 C 2.420629 3.408554 3.046760 3.878457 3.330455 12 H 3.398006 4.284871 3.897420 4.834376 3.991987 13 C 1.382336 2.153881 2.710908 3.400046 2.762546 14 H 2.152395 2.478012 3.436052 4.156476 3.143314 15 H 1.100634 1.852524 2.369298 2.319155 3.044146 16 H 2.667139 3.723030 2.918180 3.254823 3.801360 6 7 8 9 10 6 C 0.000000 7 H 1.100224 0.000000 8 H 1.099650 1.858380 0.000000 9 C 2.119323 2.391198 2.401778 0.000000 10 H 2.577084 2.603910 2.547703 1.098837 0.000000 11 C 2.712890 3.401698 2.767634 1.382405 2.153864 12 H 3.438876 4.160894 3.149634 2.152418 2.477850 13 C 3.048231 3.876902 3.337538 2.420880 3.408700 14 H 3.900131 4.834393 4.001949 3.398326 4.285082 15 H 2.912852 3.242513 3.799318 2.665519 3.721425 16 H 2.369254 2.315745 3.041989 1.100417 1.851895 11 12 13 14 15 11 C 0.000000 12 H 1.101755 0.000000 13 C 1.397497 2.152487 0.000000 14 H 2.152595 2.446948 1.101724 0.000000 15 H 2.758825 3.845337 2.167226 3.111804 0.000000 16 H 2.167295 3.111565 2.759836 3.846191 2.087224 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 -0.382038 -1.412540 0.514117 2 1 0 -0.269346 -2.496821 0.376216 3 6 0 1.455812 -0.690871 -0.254280 4 1 0 2.001885 -1.243667 0.524594 5 1 0 1.298026 -1.238069 -1.194908 6 6 0 1.456585 0.692201 -0.250464 7 1 0 1.999986 1.239688 0.534053 8 1 0 1.303067 1.244822 -1.188693 9 6 0 -0.384797 1.413296 0.511681 10 1 0 -0.274166 2.497513 0.371400 11 6 0 -1.256039 0.697461 -0.288044 12 1 0 -1.843806 1.220872 -1.059040 13 6 0 -1.254886 -0.700035 -0.286713 14 1 0 -1.842203 -1.226074 -1.056218 15 1 0 -0.088736 -1.041282 1.507866 16 1 0 -0.092530 1.045938 1.506943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791596 3.8563762 2.4550648 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 125.0075803477 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= 8.790409 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427817 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070939 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025968 Diff=-0.450D-01 RMSDP= 0.243D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037762 Diff= 0.118D-01 RMSDP= 0.129D-03. It= 6 PL= 0.238D-03 DiagD=F ESCF= 3.037660 Diff=-0.101D-03 RMSDP= 0.146D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037574 Diff=-0.860D-04 RMSDP= 0.401D-04. It= 8 PL= 0.329D-04 DiagD=F ESCF= 3.037598 Diff= 0.235D-04 RMSDP= 0.303D-04. 3-point extrapolation. It= 9 PL= 0.196D-04 DiagD=F ESCF= 3.037593 Diff=-0.454D-05 RMSDP= 0.573D-04. It= 10 PL= 0.637D-04 DiagD=F ESCF= 3.037589 Diff=-0.462D-05 RMSDP= 0.387D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037597 Diff= 0.837D-05 RMSDP= 0.291D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037593 Diff=-0.419D-05 RMSDP= 0.606D-04. 3-point extrapolation. It= 13 PL= 0.253D-05 DiagD=F ESCF= 3.037581 Diff=-0.116D-04 RMSDP= 0.727D-05. It= 14 PL= 0.194D-05 DiagD=F ESCF= 3.037589 Diff= 0.716D-05 RMSDP= 0.531D-05. It= 15 PL= 0.128D-05 DiagD=F ESCF= 3.037587 Diff=-0.102D-05 RMSDP= 0.113D-04. It= 16 PL= 0.656D-06 DiagD=F ESCF= 3.037587 Diff=-0.397D-06 RMSDP= 0.128D-05. 4-point extrapolation. It= 17 PL= 0.434D-06 DiagD=F ESCF= 3.037587 Diff= 0.221D-06 RMSDP= 0.978D-06. It= 18 PL= 0.412D-06 DiagD=F ESCF= 3.037587 Diff= 0.139D-07 RMSDP= 0.675D-06. It= 19 PL= 0.205D-06 DiagD=F ESCF= 3.037587 Diff=-0.219D-07 RMSDP= 0.511D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037587 Diff=-0.130D-08 RMSDP= 0.387D-06. 3-point extrapolation. It= 21 PL= 0.113D-06 DiagD=F ESCF= 3.037587 Diff=-0.734D-09 RMSDP= 0.106D-05. It= 22 PL= 0.469D-06 DiagD=F ESCF= 3.037587 Diff=-0.290D-09 RMSDP= 0.442D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037587 Diff= 0.591D-09 RMSDP= 0.334D-06. It= 24 PL= 0.994D-07 DiagD=F ESCF= 3.037587 Diff=-0.554D-09 RMSDP= 0.893D-06. It= 25 PL= 0.336D-07 DiagD=F ESCF= 3.037587 Diff=-0.233D-08 RMSDP= 0.377D-07. Energy= 0.111631464000 NIter= 26. Dipole moment= 0.214265 -0.000439 0.050130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129866 0.000170600 0.000309398 2 1 0.000006129 0.000026949 0.000051125 3 6 -0.000067956 -0.000220339 0.000071783 4 1 0.000031753 -0.000017536 -0.000024228 5 1 0.000007507 0.000068487 -0.000013119 6 6 0.000064411 -0.000229041 0.000126682 7 1 -0.000016367 0.000081478 -0.000000747 8 1 -0.000009494 -0.000018805 -0.000022401 9 6 -0.000101681 0.000131776 0.000478504 10 1 -0.000014864 0.000091549 0.000061327 11 6 0.000052999 0.000071304 -0.000348532 12 1 -0.000000445 -0.000012450 -0.000015391 13 6 0.000033814 0.000000774 -0.000299251 14 1 0.000003062 -0.000007940 -0.000000988 15 1 -0.000094416 -0.000046013 -0.000134933 16 1 -0.000024319 -0.000090795 -0.000239230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478504 RMS 0.000135061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387042 RMS 0.000068971 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 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.08647 0.00090 0.00775 0.00994 0.01163 Eigenvalues --- 0.01350 0.01373 0.01639 0.01902 0.02010 Eigenvalues --- 0.02113 0.02436 0.02707 0.03252 0.03302 Eigenvalues --- 0.03546 0.04069 0.04650 0.04917 0.05300 Eigenvalues --- 0.05984 0.06239 0.06979 0.08053 0.10018 Eigenvalues --- 0.10287 0.12746 0.15331 0.26917 0.29070 Eigenvalues --- 0.30094 0.31120 0.31205 0.33897 0.34182 Eigenvalues --- 0.36234 0.37032 0.37591 0.40668 0.41338 Eigenvalues --- 0.53633 0.740481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00747 0.53466 -0.12723 -0.02759 -0.00079 R6 R7 R8 R9 R10 1 -0.00539 -0.18139 0.04790 0.00171 -0.00136 R11 R12 R13 R14 R15 1 -0.00014 0.52541 0.11078 0.00084 -0.14676 R16 R17 R18 R19 A1 1 -0.03413 0.00182 0.11530 0.00342 -0.00155 A2 A3 A4 A5 A6 1 0.01844 -0.00608 0.04291 0.05632 -0.04184 A7 A8 A9 A10 A11 1 -0.07892 -0.00370 -0.04344 -0.02600 0.01913 A12 A13 A14 A15 A16 1 -0.05355 -0.01413 0.05606 -0.10218 -0.06601 A17 A18 A19 A20 A21 1 0.02901 -0.00256 0.05317 0.02752 -0.02560 A22 A23 A24 A25 A26 1 -0.03413 -0.02602 -0.01200 -0.06639 -0.09298 A27 A28 A29 A30 A31 1 -0.00337 0.06169 0.04248 -0.01415 0.01627 A32 A33 A34 A35 A36 1 0.02614 0.01136 -0.03382 0.03142 0.01884 A37 A38 D1 D2 D3 1 -0.04666 0.14456 -0.00506 -0.03270 -0.00707 D4 D5 D6 D7 D8 1 -0.01538 -0.03959 -0.06724 -0.04160 -0.04991 D9 D10 D11 D12 D13 1 0.01220 0.03101 0.04604 0.06485 -0.17939 D14 D15 D16 D17 D18 1 -0.16058 -0.04194 0.06861 -0.01851 0.00364 D19 D20 D21 D22 D23 1 0.11419 0.02707 -0.11556 -0.00501 -0.09213 D24 D25 D26 D27 D28 1 -0.04180 0.06875 -0.01837 0.11752 0.16547 D29 D30 D31 D32 D33 1 -0.02395 0.09467 -0.01088 0.05571 -0.05162 D34 D35 D36 D37 D38 1 0.01497 -0.01632 0.05027 -0.04318 -0.02254 D39 D40 D41 D42 D43 1 0.01027 0.03091 0.13187 0.15251 0.12541 D44 D45 D46 D47 D48 1 -0.00244 -0.01208 -0.03709 0.01423 -0.01077 RFO step: Lambda0=1.571253512D-07 Lambda=-3.62368151D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176784 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07645 0.00000 0.00000 0.00019 0.00019 2.07664 R2 4.00378 -0.00015 0.00000 -0.00028 -0.00028 4.00350 R3 2.61224 -0.00027 0.00000 -0.00144 -0.00144 2.61080 R4 2.07990 0.00009 0.00000 0.00055 0.00055 2.08045 R5 2.07906 0.00001 0.00000 0.00009 0.00009 2.07915 R6 2.07793 0.00003 0.00000 0.00012 0.00012 2.07805 R7 2.61364 -0.00001 0.00000 -0.00055 -0.00055 2.61309 R8 4.47732 0.00000 0.00000 -0.00068 -0.00068 4.47664 R9 5.51456 0.00002 0.00000 0.00416 0.00416 5.51872 R10 2.07912 -0.00003 0.00000 -0.00003 -0.00003 2.07910 R11 2.07804 -0.00003 0.00000 -0.00006 -0.00006 2.07798 R12 4.00494 -0.00019 0.00000 0.00073 0.00073 4.00567 R13 4.47724 -0.00001 0.00000 -0.00117 -0.00117 4.47607 R14 2.07650 0.00000 0.00000 0.00012 0.00012 2.07662 R15 2.61237 -0.00039 0.00000 -0.00159 -0.00159 2.61077 R16 2.07949 0.00024 0.00000 0.00078 0.00079 2.08027 R17 2.08201 -0.00002 0.00000 0.00009 0.00009 2.08210 R18 2.64089 -0.00008 0.00000 0.00013 0.00013 2.64102 R19 2.08196 0.00000 0.00000 0.00011 0.00011 2.08207 A1 1.77382 0.00003 0.00000 -0.00068 -0.00068 1.77314 A2 2.09517 0.00002 0.00000 -0.00083 -0.00083 2.09434 A3 2.00296 -0.00010 0.00000 -0.00040 -0.00040 2.00256 A4 1.73357 -0.00009 0.00000 -0.00069 -0.00069 1.73288 A5 2.11469 0.00009 0.00000 0.00199 0.00199 2.11668 A6 1.57345 0.00003 0.00000 0.00036 0.00035 1.57380 A7 1.58706 0.00000 0.00000 0.00118 0.00118 1.58824 A8 1.91782 -0.00001 0.00000 -0.00046 -0.00046 1.91735 A9 1.07423 0.00003 0.00000 0.00060 0.00060 1.07483 A10 2.01173 0.00001 0.00000 0.00032 0.00032 2.01205 A11 2.09465 0.00002 0.00000 -0.00027 -0.00027 2.09438 A12 1.28984 -0.00004 0.00000 0.00009 0.00009 1.28994 A13 1.70634 0.00000 0.00000 0.00204 0.00204 1.70838 A14 2.09448 -0.00004 0.00000 -0.00045 -0.00045 2.09403 A15 2.05904 0.00001 0.00000 0.00138 0.00138 2.06043 A16 2.39842 0.00002 0.00000 -0.00062 -0.00062 2.39780 A17 1.71753 0.00006 0.00000 -0.00049 -0.00050 1.71704 A18 0.78592 0.00007 0.00000 0.00142 0.00142 0.78734 A19 2.09423 0.00001 0.00000 -0.00012 -0.00012 2.09411 A20 2.09452 -0.00002 0.00000 0.00064 0.00064 2.09516 A21 1.91851 0.00003 0.00000 0.00110 0.00110 1.91962 A22 2.01226 -0.00001 0.00000 -0.00054 -0.00054 2.01172 A23 1.57419 0.00003 0.00000 0.00087 0.00087 1.57506 A24 1.28672 -0.00001 0.00000 -0.00083 -0.00083 1.28588 A25 1.58534 -0.00003 0.00000 -0.00212 -0.00212 1.58322 A26 2.05619 0.00003 0.00000 -0.00228 -0.00228 2.05391 A27 1.77454 -0.00001 0.00000 -0.00158 -0.00158 1.77296 A28 1.73489 -0.00007 0.00000 -0.00074 -0.00074 1.73415 A29 2.09500 0.00000 0.00000 -0.00109 -0.00109 2.09391 A30 2.00217 0.00002 0.00000 0.00117 0.00117 2.00333 A31 2.11501 0.00000 0.00000 0.00139 0.00139 2.11640 A32 2.08869 -0.00004 0.00000 -0.00008 -0.00008 2.08861 A33 2.11384 0.00007 0.00000 0.00078 0.00078 2.11462 A34 2.06710 -0.00003 0.00000 -0.00068 -0.00068 2.06641 A35 2.11356 0.00009 0.00000 0.00079 0.00078 2.11435 A36 2.08879 -0.00004 0.00000 -0.00012 -0.00012 2.08867 A37 2.06731 -0.00005 0.00000 -0.00067 -0.00067 2.06664 A38 1.36305 -0.00009 0.00000 -0.00086 -0.00086 1.36219 D1 -1.08375 -0.00005 0.00000 0.00024 0.00024 -1.08351 D2 0.92809 -0.00004 0.00000 0.00058 0.00058 0.92867 D3 3.06662 -0.00009 0.00000 0.00049 0.00049 3.06711 D4 -2.80740 -0.00003 0.00000 -0.00185 -0.00185 -2.80924 D5 3.04409 -0.00005 0.00000 0.00160 0.00160 3.04568 D6 -1.22726 -0.00004 0.00000 0.00194 0.00194 -1.22532 D7 0.91128 -0.00008 0.00000 0.00185 0.00185 0.91312 D8 1.32044 -0.00003 0.00000 -0.00049 -0.00049 1.31995 D9 -2.95339 0.00002 0.00000 0.00184 0.00184 -2.95155 D10 0.00953 0.00001 0.00000 0.00170 0.00170 0.01124 D11 -1.04519 0.00000 0.00000 0.00024 0.00024 -1.04495 D12 1.91773 -0.00001 0.00000 0.00011 0.00011 1.91784 D13 0.60296 0.00002 0.00000 -0.00020 -0.00020 0.60276 D14 -2.71730 0.00002 0.00000 -0.00033 -0.00033 -2.71763 D15 1.78021 0.00007 0.00000 -0.00126 -0.00126 1.77895 D16 -1.80555 0.00004 0.00000 -0.00144 -0.00144 -1.80699 D17 -0.00558 0.00001 0.00000 -0.00304 -0.00304 -0.00862 D18 -0.00440 0.00002 0.00000 -0.00126 -0.00126 -0.00566 D19 2.69303 -0.00001 0.00000 -0.00144 -0.00144 2.69159 D20 -1.79018 -0.00004 0.00000 -0.00304 -0.00304 -1.79322 D21 -2.70132 0.00004 0.00000 -0.00032 -0.00032 -2.70164 D22 -0.00389 0.00001 0.00000 -0.00050 -0.00050 -0.00439 D23 1.79608 -0.00002 0.00000 -0.00210 -0.00210 1.79398 D24 1.32578 0.00001 0.00000 -0.00143 -0.00144 1.32434 D25 -2.25999 -0.00002 0.00000 -0.00161 -0.00161 -2.26160 D26 -0.46001 -0.00005 0.00000 -0.00322 -0.00322 -0.46323 D27 -1.70261 0.00004 0.00000 0.00109 0.00109 -1.70152 D28 3.08069 0.00000 0.00000 0.00171 0.00170 3.08239 D29 -0.72901 0.00006 0.00000 0.00536 0.00536 -0.72365 D30 -2.19240 -0.00001 0.00000 0.00039 0.00039 -2.19201 D31 -3.05743 0.00006 0.00000 0.00513 0.00514 -3.05230 D32 -0.90155 0.00003 0.00000 0.00317 0.00317 -0.89838 D33 1.09293 0.00003 0.00000 0.00463 0.00463 1.09756 D34 -3.03438 0.00000 0.00000 0.00266 0.00266 -3.03171 D35 -0.91944 0.00003 0.00000 0.00517 0.00517 -0.91426 D36 1.23644 0.00000 0.00000 0.00321 0.00321 1.23965 D37 -1.91919 0.00001 0.00000 -0.00034 -0.00034 -1.91953 D38 1.04348 0.00000 0.00000 -0.00032 -0.00032 1.04316 D39 -0.00930 -0.00005 0.00000 -0.00317 -0.00317 -0.01246 D40 2.95337 -0.00006 0.00000 -0.00315 -0.00315 2.95022 D41 2.71555 0.00002 0.00000 0.00121 0.00121 2.71676 D42 -0.60497 0.00001 0.00000 0.00123 0.00123 -0.60374 D43 -2.22801 -0.00001 0.00000 0.00200 0.00201 -2.22600 D44 1.30963 -0.00007 0.00000 -0.00165 -0.00165 1.30798 D45 -0.00040 0.00000 0.00000 -0.00133 -0.00133 -0.00173 D46 -2.96547 0.00001 0.00000 -0.00125 -0.00125 -2.96672 D47 2.96442 0.00000 0.00000 -0.00125 -0.00125 2.96317 D48 -0.00065 0.00000 0.00000 -0.00117 -0.00117 -0.00182 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.006256 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-1.733620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463588 -0.143717 0.125117 2 1 0 -2.541368 0.070540 0.115864 3 6 0 -0.670432 1.625505 -0.728731 4 1 0 -1.216410 1.423644 -1.662374 5 1 0 -1.207641 2.243527 0.005230 6 6 0 0.711389 1.576756 -0.711511 7 1 0 1.264383 1.330852 -1.630309 8 1 0 1.273566 2.158830 0.033010 9 6 0 1.361404 -0.235375 0.175525 10 1 0 2.450047 -0.088523 0.205047 11 6 0 0.626789 -0.189392 1.344688 12 1 0 1.139553 -0.016932 2.304531 13 6 0 -0.769854 -0.145087 1.319888 14 1 0 -1.304644 0.058845 2.261342 15 1 0 -1.097820 -0.704474 -0.748841 16 1 0 0.992443 -0.775145 -0.710109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098909 0.000000 3 C 2.118561 2.575201 0.000000 4 H 2.390156 2.597794 1.100240 0.000000 5 H 2.403916 2.552046 1.099656 1.858276 0.000000 6 C 2.896636 3.678813 1.382788 2.154992 2.154293 7 H 3.563384 4.372785 2.154803 2.482735 3.101430 8 H 3.578019 4.349890 2.154951 3.100775 2.482808 9 C 2.826928 3.915198 2.899812 3.574261 3.574066 10 H 3.914840 4.994745 3.680655 4.383699 4.342472 11 C 2.420561 3.408048 3.045603 3.878362 3.328419 12 H 3.397390 4.283351 3.895423 4.833442 3.988205 13 C 1.381574 2.152773 2.709561 3.399149 2.761423 14 H 2.151685 2.476429 3.434703 4.155239 3.142019 15 H 1.100926 1.852618 2.368938 2.318943 3.044897 16 H 2.669905 3.726290 2.920380 3.258913 3.803217 6 7 8 9 10 6 C 0.000000 7 H 1.100210 0.000000 8 H 1.099620 1.858026 0.000000 9 C 2.119709 2.392387 2.400050 0.000000 10 H 2.576075 2.605563 2.542498 1.098900 0.000000 11 C 2.711897 3.401217 2.766399 1.381562 2.152492 12 H 3.437975 4.161138 3.148286 2.151651 2.475955 13 C 3.047196 3.875588 3.337612 2.420740 3.407907 14 H 3.899525 4.833513 4.002820 3.397795 4.283430 15 H 2.911811 3.240300 3.799115 2.668762 3.725139 16 H 2.368635 2.314292 3.039649 1.100833 1.852990 11 12 13 14 15 11 C 0.000000 12 H 1.101802 0.000000 13 C 1.397566 2.152157 0.000000 14 H 2.152280 2.445753 1.101782 0.000000 15 H 2.760879 3.847289 2.167975 3.112336 0.000000 16 H 2.167718 3.112006 2.761078 3.847294 2.091816 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 -0.377970 -1.413743 0.514400 2 1 0 -0.262209 -2.497587 0.374814 3 6 0 1.457137 -0.686931 -0.255292 4 1 0 2.005809 -1.239430 0.522033 5 1 0 1.300334 -1.232494 -1.197108 6 6 0 1.454320 0.695840 -0.249059 7 1 0 1.996400 1.243245 0.536408 8 1 0 1.299507 1.250289 -1.185959 9 6 0 -0.389811 1.413158 0.511073 10 1 0 -0.281310 2.497115 0.366697 11 6 0 -1.257294 0.693822 -0.288141 12 1 0 -1.846069 1.214388 -1.060361 13 6 0 -1.252199 -0.703733 -0.285821 14 1 0 -1.838476 -1.231347 -1.055124 15 1 0 -0.083681 -1.043222 1.508456 16 1 0 -0.095405 1.048561 1.507179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782121 3.8589796 2.4554656 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 125.0192193202 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= 8.787610 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427568 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070991 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.026027 Diff=-0.450D-01 RMSDP= 0.254D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037786 Diff= 0.118D-01 RMSDP= 0.142D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037669 Diff=-0.117D-03 RMSDP= 0.167D-03. It= 7 PL= 0.604D-04 DiagD=F ESCF= 3.037559 Diff=-0.109D-03 RMSDP= 0.475D-04. It= 8 PL= 0.341D-04 DiagD=F ESCF= 3.037588 Diff= 0.281D-04 RMSDP= 0.359D-04. 3-point extrapolation. It= 9 PL= 0.206D-04 DiagD=F ESCF= 3.037581 Diff=-0.638D-05 RMSDP= 0.701D-04. It= 10 PL= 0.678D-04 DiagD=F ESCF= 3.037575 Diff=-0.588D-05 RMSDP= 0.452D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= 3.037586 Diff= 0.108D-04 RMSDP= 0.341D-04. It= 12 PL= 0.160D-04 DiagD=F ESCF= 3.037580 Diff=-0.573D-05 RMSDP= 0.736D-04. 3-point extrapolation. It= 13 PL= 0.281D-05 DiagD=F ESCF= 3.037563 Diff=-0.168D-04 RMSDP= 0.785D-05. It= 14 PL= 0.204D-05 DiagD=F ESCF= 3.037574 Diff= 0.107D-04 RMSDP= 0.576D-05. It= 15 PL= 0.138D-05 DiagD=F ESCF= 3.037573 Diff=-0.132D-05 RMSDP= 0.125D-04. It= 16 PL= 0.713D-06 DiagD=F ESCF= 3.037572 Diff=-0.485D-06 RMSDP= 0.132D-05. 4-point extrapolation. It= 17 PL= 0.465D-06 DiagD=F ESCF= 3.037573 Diff= 0.277D-06 RMSDP= 0.101D-05. It= 18 PL= 0.430D-06 DiagD=F ESCF= 3.037573 Diff= 0.165D-07 RMSDP= 0.693D-06. It= 19 PL= 0.219D-06 DiagD=F ESCF= 3.037573 Diff=-0.250D-07 RMSDP= 0.525D-06. It= 20 PL= 0.155D-06 DiagD=F ESCF= 3.037573 Diff=-0.137D-08 RMSDP= 0.397D-06. 3-point extrapolation. It= 21 PL= 0.122D-06 DiagD=F ESCF= 3.037573 Diff=-0.776D-09 RMSDP= 0.112D-05. It= 22 PL= 0.524D-06 DiagD=F ESCF= 3.037573 Diff=-0.292D-09 RMSDP= 0.451D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.037573 Diff= 0.589D-09 RMSDP= 0.340D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037573 Diff=-0.577D-09 RMSDP= 0.962D-06. It= 25 PL= 0.461D-07 DiagD=F ESCF= 3.037573 Diff=-0.266D-08 RMSDP= 0.272D-07. Energy= 0.111630924355 NIter= 26. Dipole moment= 0.214742 0.000075 0.049872 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334969 0.000025200 -0.000284755 2 1 -0.000008807 -0.000040631 -0.000001239 3 6 -0.000003870 0.000095013 -0.000067311 4 1 -0.000006036 -0.000059552 0.000040415 5 1 -0.000040690 -0.000022424 -0.000027005 6 6 0.000133669 0.000114772 -0.000062858 7 1 0.000002700 0.000008067 0.000001118 8 1 -0.000038258 0.000022987 0.000019370 9 6 0.000252392 -0.000017181 -0.000183787 10 1 0.000007177 -0.000071315 -0.000062064 11 6 -0.000151180 -0.000047977 0.000222412 12 1 0.000010842 -0.000002538 0.000008210 13 6 0.000165787 -0.000094314 0.000237293 14 1 -0.000006270 0.000025676 0.000005648 15 1 -0.000054353 0.000045646 0.000099974 16 1 0.000071865 0.000018570 0.000054578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334969 RMS 0.000107363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000320297 RMS 0.000056799 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 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.08685 -0.00155 0.00780 0.01015 0.01138 Eigenvalues --- 0.01354 0.01390 0.01631 0.01925 0.02104 Eigenvalues --- 0.02129 0.02477 0.02700 0.03280 0.03308 Eigenvalues --- 0.03566 0.04097 0.04632 0.04940 0.05331 Eigenvalues --- 0.05980 0.06236 0.06986 0.08146 0.10088 Eigenvalues --- 0.10289 0.12601 0.15317 0.27331 0.29132 Eigenvalues --- 0.30101 0.31121 0.31209 0.34145 0.34335 Eigenvalues --- 0.36256 0.37049 0.37600 0.40675 0.41365 Eigenvalues --- 0.54106 0.741841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00753 0.53622 -0.12381 -0.02833 -0.00121 R6 R7 R8 R9 R10 1 -0.00563 -0.18016 0.05118 0.01672 -0.00136 R11 R12 R13 R14 R15 1 0.00007 0.52459 0.11254 0.00075 -0.14391 R16 R17 R18 R19 A1 1 -0.03445 0.00197 0.11453 0.00371 -0.00026 A2 A3 A4 A5 A6 1 0.01752 -0.00597 0.04003 0.05709 -0.04366 A7 A8 A9 A10 A11 1 -0.07805 -0.00418 -0.04165 -0.02574 0.01960 A12 A13 A14 A15 A16 1 -0.05392 -0.00964 0.05607 -0.10164 -0.06844 A17 A18 A19 A20 A21 1 0.02768 0.00076 0.05329 0.02723 -0.02269 A22 A23 A24 A25 A26 1 -0.03444 -0.02468 -0.01310 -0.06981 -0.09762 A27 A28 A29 A30 A31 1 -0.00391 0.05952 0.04153 -0.01393 0.01721 A32 A33 A34 A35 A36 1 0.02468 0.01345 -0.03464 0.03340 0.01787 A37 A38 D1 D2 D3 1 -0.04780 0.14036 -0.00324 -0.03080 -0.00489 D4 D5 D6 D7 D8 1 -0.01953 -0.03611 -0.06367 -0.03776 -0.05240 D9 D10 D11 D12 D13 1 0.01438 0.03217 0.04739 0.06517 -0.17832 D14 D15 D16 D17 D18 1 -0.16054 -0.04453 0.06475 -0.02488 0.00342 D19 D20 D21 D22 D23 1 0.11270 0.02306 -0.11734 -0.00806 -0.09770 D24 D25 D26 D27 D28 1 -0.04319 0.06609 -0.02355 0.11639 0.16870 D29 D30 D31 D32 D33 1 -0.01663 0.09426 -0.00169 0.06268 -0.04377 D34 D35 D36 D37 D38 1 0.02060 -0.00819 0.05618 -0.04219 -0.02279 D39 D40 D41 D42 D43 1 0.00848 0.02788 0.13218 0.15158 0.12531 D44 D45 D46 D47 D48 1 -0.00429 -0.01489 -0.03888 0.01012 -0.01387 RFO step: Lambda0=2.139954600D-08 Lambda=-1.55049415D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.03026400 RMS(Int)= 0.00060588 Iteration 2 RMS(Cart)= 0.00062196 RMS(Int)= 0.00027431 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 0.00000 0.00000 -0.00010 -0.00010 2.07654 R2 4.00350 0.00010 0.00000 -0.01220 -0.01220 3.99130 R3 2.61080 0.00032 0.00000 0.01059 0.01061 2.62141 R4 2.08045 -0.00008 0.00000 -0.00413 -0.00406 2.07639 R5 2.07915 -0.00002 0.00000 -0.00040 -0.00040 2.07875 R6 2.07805 -0.00001 0.00000 -0.00061 -0.00061 2.07744 R7 2.61309 0.00014 0.00000 0.00611 0.00630 2.61939 R8 4.47664 0.00000 0.00000 -0.00826 -0.00829 4.46835 R9 5.51872 0.00006 0.00000 0.09806 0.09753 5.61625 R10 2.07910 0.00000 0.00000 -0.00059 -0.00059 2.07851 R11 2.07798 0.00001 0.00000 -0.00046 -0.00046 2.07752 R12 4.00567 0.00011 0.00000 0.02030 0.02030 4.02597 R13 4.47607 0.00001 0.00000 0.01222 0.01243 4.48850 R14 2.07662 0.00000 0.00000 -0.00023 -0.00023 2.07639 R15 2.61077 0.00031 0.00000 0.00784 0.00803 2.61881 R16 2.08027 -0.00006 0.00000 -0.00322 -0.00300 2.07728 R17 2.08210 0.00001 0.00000 0.00101 0.00101 2.08312 R18 2.64102 0.00007 0.00000 -0.00349 -0.00329 2.63772 R19 2.08207 0.00001 0.00000 0.00065 0.00065 2.08272 A1 1.77314 0.00005 0.00000 0.00923 0.00942 1.78256 A2 2.09434 0.00003 0.00000 -0.00175 -0.00166 2.09268 A3 2.00256 0.00001 0.00000 0.00361 0.00337 2.00593 A4 1.73288 0.00000 0.00000 -0.00014 -0.00041 1.73247 A5 2.11668 -0.00004 0.00000 -0.00634 -0.00623 2.11045 A6 1.57380 -0.00005 0.00000 -0.01728 -0.01719 1.55661 A7 1.58824 -0.00004 0.00000 0.02324 0.02402 1.61226 A8 1.91735 0.00007 0.00000 -0.00194 -0.00288 1.91448 A9 1.07483 0.00007 0.00000 0.00372 0.00407 1.07890 A10 2.01205 -0.00001 0.00000 0.00023 0.00033 2.01237 A11 2.09438 0.00000 0.00000 0.00051 0.00068 2.09506 A12 1.28994 -0.00003 0.00000 0.00077 0.00108 1.29101 A13 1.70838 0.00000 0.00000 0.03588 0.03592 1.74430 A14 2.09403 0.00001 0.00000 -0.00235 -0.00259 2.09144 A15 2.06043 -0.00006 0.00000 0.02770 0.02804 2.08847 A16 2.39780 0.00001 0.00000 -0.01864 -0.01938 2.37842 A17 1.71704 0.00007 0.00000 -0.02258 -0.02306 1.69397 A18 0.78734 0.00008 0.00000 0.00614 0.00648 0.79382 A19 2.09411 0.00001 0.00000 -0.00343 -0.00327 2.09084 A20 2.09516 -0.00002 0.00000 0.00051 0.00038 2.09553 A21 1.91962 -0.00001 0.00000 0.00955 0.00894 1.92855 A22 2.01172 0.00002 0.00000 0.00393 0.00396 2.01568 A23 1.57506 -0.00001 0.00000 0.00339 0.00345 1.57851 A24 1.28588 0.00001 0.00000 -0.02353 -0.02278 1.26310 A25 1.58322 0.00003 0.00000 -0.01526 -0.01477 1.56845 A26 2.05391 0.00002 0.00000 -0.02525 -0.02587 2.02804 A27 1.77296 0.00002 0.00000 -0.00029 0.00025 1.77321 A28 1.73415 0.00002 0.00000 0.00541 0.00469 1.73884 A29 2.09391 0.00004 0.00000 -0.00253 -0.00252 2.09139 A30 2.00333 -0.00001 0.00000 -0.00246 -0.00284 2.00049 A31 2.11640 -0.00003 0.00000 0.00387 0.00431 2.12071 A32 2.08861 -0.00002 0.00000 -0.00695 -0.00698 2.08162 A33 2.11462 0.00002 0.00000 0.00961 0.00969 2.12431 A34 2.06641 0.00000 0.00000 -0.00237 -0.00244 2.06397 A35 2.11435 0.00000 0.00000 0.00516 0.00504 2.11939 A36 2.08867 0.00000 0.00000 -0.00453 -0.00448 2.08419 A37 2.06664 0.00000 0.00000 -0.00172 -0.00169 2.06495 A38 1.36219 0.00006 0.00000 -0.02477 -0.02504 1.33715 D1 -1.08351 0.00001 0.00000 0.03832 0.03831 -1.04520 D2 0.92867 0.00000 0.00000 0.03845 0.03831 0.96698 D3 3.06711 0.00001 0.00000 0.04561 0.04543 3.11254 D4 -2.80924 -0.00002 0.00000 -0.01174 -0.01167 -2.82091 D5 3.04568 -0.00003 0.00000 0.03718 0.03709 3.08278 D6 -1.22532 -0.00005 0.00000 0.03732 0.03709 -1.18823 D7 0.91312 -0.00003 0.00000 0.04448 0.04421 0.95734 D8 1.31995 -0.00006 0.00000 -0.01287 -0.01288 1.30707 D9 -2.95155 -0.00001 0.00000 -0.00270 -0.00256 -2.95412 D10 0.01124 -0.00003 0.00000 -0.01005 -0.01003 0.00121 D11 -1.04495 0.00005 0.00000 0.00775 0.00797 -1.03698 D12 1.91784 0.00004 0.00000 0.00040 0.00051 1.91835 D13 0.60276 0.00001 0.00000 0.00914 0.00918 0.61194 D14 -2.71763 -0.00001 0.00000 0.00179 0.00171 -2.71592 D15 1.77895 -0.00001 0.00000 -0.05799 -0.05840 1.72055 D16 -1.80699 -0.00001 0.00000 -0.05443 -0.05469 -1.86168 D17 -0.00862 0.00001 0.00000 -0.06695 -0.06709 -0.07571 D18 -0.00566 0.00001 0.00000 -0.03524 -0.03528 -0.04094 D19 2.69159 0.00001 0.00000 -0.03167 -0.03157 2.66002 D20 -1.79322 0.00002 0.00000 -0.04420 -0.04398 -1.83720 D21 -2.70164 0.00000 0.00000 -0.03119 -0.03135 -2.73298 D22 -0.00439 0.00000 0.00000 -0.02763 -0.02764 -0.03203 D23 1.79398 0.00002 0.00000 -0.04015 -0.04005 1.75394 D24 1.32434 0.00001 0.00000 -0.04695 -0.04699 1.27735 D25 -2.26160 0.00001 0.00000 -0.04339 -0.04328 -2.30488 D26 -0.46323 0.00003 0.00000 -0.05591 -0.05569 -0.51892 D27 -1.70152 -0.00003 0.00000 -0.00606 -0.00595 -1.70747 D28 3.08239 0.00002 0.00000 0.03298 0.03300 3.11539 D29 -0.72365 0.00001 0.00000 0.07302 0.07241 -0.65123 D30 -2.19201 0.00003 0.00000 -0.00629 -0.00606 -2.19807 D31 -3.05230 -0.00003 0.00000 0.06999 0.07018 -2.98211 D32 -0.89838 0.00002 0.00000 0.06909 0.06923 -0.82915 D33 1.09756 -0.00003 0.00000 0.07002 0.07010 1.16765 D34 -3.03171 0.00002 0.00000 0.06913 0.06914 -2.96257 D35 -0.91426 -0.00005 0.00000 0.06620 0.06624 -0.84802 D36 1.23965 0.00001 0.00000 0.06530 0.06529 1.30494 D37 -1.91953 -0.00003 0.00000 -0.01668 -0.01690 -1.93643 D38 1.04316 -0.00004 0.00000 -0.01504 -0.01542 1.02774 D39 -0.01246 0.00003 0.00000 -0.01437 -0.01442 -0.02688 D40 2.95022 0.00001 0.00000 -0.01273 -0.01293 2.93729 D41 2.71676 0.00001 0.00000 -0.01811 -0.01805 2.69870 D42 -0.60374 -0.00001 0.00000 -0.01647 -0.01657 -0.62032 D43 -2.22600 -0.00002 0.00000 -0.00448 -0.00420 -2.23021 D44 1.30798 -0.00001 0.00000 -0.00081 -0.00070 1.30728 D45 -0.00173 0.00002 0.00000 -0.02032 -0.02034 -0.02207 D46 -2.96672 0.00003 0.00000 -0.01276 -0.01266 -2.97938 D47 2.96317 0.00000 0.00000 -0.01918 -0.01934 2.94383 D48 -0.00182 0.00002 0.00000 -0.01162 -0.01166 -0.01349 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.109671 0.001800 NO RMS Displacement 0.030235 0.001200 NO Predicted change in Energy=-6.900771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466914 -0.139716 0.109811 2 1 0 -2.546977 0.062461 0.101276 3 6 0 -0.675830 1.638976 -0.709599 4 1 0 -1.255152 1.455671 -1.626573 5 1 0 -1.175573 2.262979 0.044994 6 6 0 0.708077 1.565527 -0.736866 7 1 0 1.222320 1.285749 -1.668025 8 1 0 1.304961 2.153445 -0.025026 9 6 0 1.378283 -0.230632 0.192353 10 1 0 2.462746 -0.061444 0.243666 11 6 0 0.618687 -0.189711 1.350723 12 1 0 1.118605 -0.012244 2.317024 13 6 0 -0.776255 -0.157897 1.312704 14 1 0 -1.320620 0.030396 2.252331 15 1 0 -1.091420 -0.688104 -0.765166 16 1 0 1.042878 -0.785601 -0.695260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098855 0.000000 3 C 2.112106 2.577617 0.000000 4 H 2.367516 2.568133 1.100026 0.000000 5 H 2.421161 2.593490 1.099333 1.858013 0.000000 6 C 2.890555 3.681992 1.386123 2.158221 2.155431 7 H 3.524859 4.339868 2.155532 2.483638 3.104722 8 H 3.600009 4.384700 2.157974 3.099358 2.483939 9 C 2.847846 3.937240 2.920331 3.617609 3.572393 10 H 3.932718 5.013277 3.694699 4.429695 4.322011 11 C 2.427364 3.412643 3.043812 3.883664 3.307565 12 H 3.401904 4.283878 3.886769 4.831300 3.949939 13 C 1.387189 2.156750 2.707129 3.387077 2.761736 14 H 2.154236 2.476291 3.431663 4.132988 3.142897 15 H 1.098777 1.852758 2.364552 2.316160 3.061426 16 H 2.713737 3.773690 2.971992 3.342392 3.842309 6 7 8 9 10 6 C 0.000000 7 H 1.099899 0.000000 8 H 1.099379 1.859884 0.000000 9 C 2.130449 2.405149 2.395089 0.000000 10 H 2.585989 2.647291 2.513641 1.098780 0.000000 11 C 2.728897 3.413823 2.802505 1.385814 2.154665 12 H 3.461812 4.192393 3.195330 2.151593 2.471426 13 C 3.061727 3.868224 3.385747 2.429508 3.412224 14 H 3.925244 4.838558 4.072760 3.405249 4.284510 15 H 2.884068 3.172482 3.790099 2.688040 3.747338 16 H 2.375210 2.295421 3.025870 1.099247 1.849868 11 12 13 14 15 11 C 0.000000 12 H 1.102339 0.000000 13 C 1.395822 2.149504 0.000000 14 H 2.149944 2.440456 1.102129 0.000000 15 H 2.765836 3.852388 2.167485 3.110316 0.000000 16 H 2.172802 3.110896 2.781219 3.865265 2.137668 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 0.319565 1.426539 0.522511 2 1 0 0.178188 2.508514 0.392799 3 6 0 -1.472441 0.645629 -0.277417 4 1 0 -2.037881 1.213377 0.476239 5 1 0 -1.321689 1.159753 -1.237356 6 6 0 -1.442948 -0.739182 -0.224822 7 1 0 -1.954089 -1.266038 0.594283 8 1 0 -1.299317 -1.322390 -1.145622 9 6 0 0.444123 -1.418436 0.493782 10 1 0 0.371313 -2.500469 0.317087 11 6 0 1.283506 -0.646382 -0.293522 12 1 0 1.889674 -1.134280 -1.074334 13 6 0 1.232732 0.748343 -0.271509 14 1 0 1.810841 1.304449 -1.027302 15 1 0 0.028449 1.036185 1.507491 16 1 0 0.147288 -1.098171 1.502575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3527096 3.8494458 2.4387906 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 124.7859112753 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= 100.409370 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.452D-01 DiagD=T ESCF= 19.884052 Diff=-0.805D+02 RMSDP= 0.455D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 5.992283 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.617D-02 DiagD=F ESCF= -0.963339 Diff=-0.696D+01 RMSDP= 0.718D-02. It= 5 PL= 0.523D-02 DiagD=F ESCF= 3.120115 Diff= 0.408D+01 RMSDP= 0.337D-02. It= 6 PL= 0.182D-02 DiagD=F ESCF= 3.055561 Diff=-0.646D-01 RMSDP= 0.174D-02. It= 7 PL= 0.495D-03 DiagD=F ESCF= 3.042205 Diff=-0.134D-01 RMSDP= 0.544D-03. It= 8 PL= 0.191D-03 DiagD=F ESCF= 3.044542 Diff= 0.234D-02 RMSDP= 0.368D-03. It= 9 PL= 0.133D-03 DiagD=F ESCF= 3.043913 Diff=-0.630D-03 RMSDP= 0.663D-03. It= 10 PL= 0.692D-04 DiagD=F ESCF= 3.042523 Diff=-0.139D-02 RMSDP= 0.129D-03. It= 11 PL= 0.327D-04 DiagD=F ESCF= 3.043195 Diff= 0.673D-03 RMSDP= 0.713D-04. It= 12 PL= 0.199D-04 DiagD=F ESCF= 3.043171 Diff=-0.245D-04 RMSDP= 0.118D-03. It= 13 PL= 0.157D-04 DiagD=F ESCF= 3.043125 Diff=-0.458D-04 RMSDP= 0.267D-04. 4-point extrapolation. It= 14 PL= 0.627D-05 DiagD=F ESCF= 3.043144 Diff= 0.191D-04 RMSDP= 0.161D-04. It= 15 PL= 0.707D-05 DiagD=F ESCF= 3.043145 Diff= 0.699D-06 RMSDP= 0.618D-04. It= 16 PL= 0.327D-05 DiagD=F ESCF= 3.043132 Diff=-0.131D-04 RMSDP= 0.332D-05. It= 17 PL= 0.588D-05 DiagD=F ESCF= 3.043142 Diff= 0.990D-05 RMSDP= 0.548D-05. It= 18 PL= 0.201D-05 DiagD=F ESCF= 3.043142 Diff=-0.131D-06 RMSDP= 0.665D-05. It= 19 PL= 0.992D-06 DiagD=F ESCF= 3.043141 Diff=-0.153D-06 RMSDP= 0.225D-05. It= 20 PL= 0.631D-06 DiagD=F ESCF= 3.043141 Diff= 0.328D-07 RMSDP= 0.145D-05. 3-point extrapolation. It= 21 PL= 0.416D-06 DiagD=F ESCF= 3.043141 Diff=-0.994D-08 RMSDP= 0.320D-05. It= 22 PL= 0.160D-05 DiagD=F ESCF= 3.043141 Diff=-0.763D-08 RMSDP= 0.157D-05. It= 23 PL= 0.620D-06 DiagD=F ESCF= 3.043141 Diff= 0.148D-07 RMSDP= 0.137D-05. It= 24 PL= 0.388D-06 DiagD=F ESCF= 3.043141 Diff=-0.865D-08 RMSDP= 0.319D-05. It= 25 PL= 0.277D-06 DiagD=F ESCF= 3.043141 Diff=-0.297D-07 RMSDP= 0.352D-06. It= 26 PL= 0.182D-06 DiagD=F ESCF= 3.043141 Diff= 0.191D-07 RMSDP= 0.140D-06. It= 27 PL= 0.531D-07 DiagD=F ESCF= 3.043141 Diff=-0.906D-10 RMSDP= 0.144D-06. It= 28 PL= 0.318D-07 DiagD=F ESCF= 3.043141 Diff=-0.732D-10 RMSDP= 0.559D-07. Energy= 0.111835578849 NIter= 29. Dipole moment= -0.215398 -0.001248 0.047304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003717059 0.000779649 0.004849646 2 1 0.000259787 0.000262706 0.000020993 3 6 0.002376060 -0.001687176 0.000271014 4 1 0.000152533 0.000363393 -0.000458279 5 1 -0.000137474 -0.000114494 0.000101217 6 6 -0.002266040 -0.001151133 0.001088153 7 1 0.000121530 0.000337334 0.000054288 8 1 -0.000147745 -0.000038177 -0.000013182 9 6 -0.003546816 0.001717089 0.002795024 10 1 -0.000002695 -0.000002386 0.000108522 11 6 0.002257980 -0.000224581 -0.003387531 12 1 -0.000093831 -0.000058467 -0.000088336 13 6 -0.002026378 0.000875364 -0.003851777 14 1 0.000012466 -0.000082362 -0.000189893 15 1 0.000389496 -0.000821331 -0.001026230 16 1 -0.001065933 -0.000155428 -0.000273628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004849646 RMS 0.001566017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004885323 RMS 0.000784422 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 13 14 15 16 17 18 20 21 22 23 24 Eigenvalues --- -0.08666 0.00114 0.00726 0.00980 0.01167 Eigenvalues --- 0.01330 0.01405 0.01616 0.01926 0.02110 Eigenvalues --- 0.02132 0.02450 0.02702 0.03219 0.03302 Eigenvalues --- 0.03558 0.04094 0.04595 0.04937 0.05334 Eigenvalues --- 0.05956 0.06267 0.06902 0.08027 0.10084 Eigenvalues --- 0.10283 0.11997 0.15266 0.27671 0.29084 Eigenvalues --- 0.30037 0.31121 0.31206 0.34162 0.34605 Eigenvalues --- 0.36245 0.37064 0.37579 0.40670 0.41395 Eigenvalues --- 0.54215 0.742411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00742 0.53352 -0.12280 -0.02707 -0.00101 R6 R7 R8 R9 R10 1 -0.00538 -0.18170 0.05211 0.01639 -0.00151 R11 R12 R13 R14 R15 1 -0.00010 0.52474 0.12283 0.00074 -0.14834 R16 R17 R18 R19 A1 1 -0.03383 0.00203 0.11559 0.00374 -0.00020 A2 A3 A4 A5 A6 1 0.01748 -0.00551 0.03877 0.05905 -0.04077 A7 A8 A9 A10 A11 1 -0.08282 -0.00382 -0.04125 -0.02508 0.01764 A12 A13 A14 A15 A16 1 -0.05341 -0.00942 0.05839 -0.10459 -0.06556 A17 A18 A19 A20 A21 1 0.02854 0.00201 0.05479 0.02582 -0.02435 A22 A23 A24 A25 A26 1 -0.03439 -0.02697 -0.01276 -0.06719 -0.09644 A27 A28 A29 A30 A31 1 -0.00386 0.05605 0.04338 -0.01458 0.01568 A32 A33 A34 A35 A36 1 0.02550 0.01197 -0.03407 0.03631 0.01669 A37 A38 D1 D2 D3 1 -0.04941 0.13775 -0.00322 -0.03025 -0.00471 D4 D5 D6 D7 D8 1 -0.02009 -0.03616 -0.06319 -0.03765 -0.05303 D9 D10 D11 D12 D13 1 0.01502 0.03235 0.04743 0.06475 -0.17705 D14 D15 D16 D17 D18 1 -0.15973 -0.04247 0.06787 -0.02025 0.00259 D19 D20 D21 D22 D23 1 0.11293 0.02481 -0.11942 -0.00908 -0.09720 D24 D25 D26 D27 D28 1 -0.04337 0.06697 -0.02114 0.11722 0.16893 D29 D30 D31 D32 D33 1 -0.02174 0.09445 -0.00234 0.06304 -0.04434 D34 D35 D36 D37 D38 1 0.02103 -0.00942 0.05596 -0.04194 -0.02278 D39 D40 D41 D42 D43 1 0.00735 0.02652 0.12911 0.14828 0.12604 D44 D45 D46 D47 D48 1 -0.00234 -0.01339 -0.03725 0.01137 -0.01248 RFO step: Lambda0=9.322733942D-08 Lambda=-3.78176478D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02706600 RMS(Int)= 0.00048864 Iteration 2 RMS(Cart)= 0.00049994 RMS(Int)= 0.00021946 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07654 -0.00021 0.00000 0.00004 0.00004 2.07658 R2 3.99130 -0.00131 0.00000 0.01136 0.01135 4.00266 R3 2.62141 -0.00489 0.00000 -0.01037 -0.01036 2.61105 R4 2.07639 0.00108 0.00000 0.00387 0.00391 2.08030 R5 2.07875 0.00024 0.00000 0.00039 0.00039 2.07914 R6 2.07744 0.00007 0.00000 0.00059 0.00059 2.07803 R7 2.61939 -0.00267 0.00000 -0.00641 -0.00627 2.61313 R8 4.46835 0.00015 0.00000 0.00811 0.00809 4.47645 R9 5.61625 -0.00146 0.00000 -0.08962 -0.09004 5.52621 R10 2.07851 -0.00007 0.00000 0.00055 0.00055 2.07906 R11 2.07752 -0.00011 0.00000 0.00047 0.00047 2.07800 R12 4.02597 -0.00112 0.00000 -0.01906 -0.01907 4.00690 R13 4.48850 0.00017 0.00000 -0.01272 -0.01256 4.47593 R14 2.07639 0.00000 0.00000 0.00019 0.00019 2.07658 R15 2.61881 -0.00452 0.00000 -0.00812 -0.00796 2.61085 R16 2.07728 0.00041 0.00000 0.00274 0.00291 2.08018 R17 2.08312 -0.00013 0.00000 -0.00090 -0.00090 2.08222 R18 2.63772 -0.00076 0.00000 0.00297 0.00314 2.64086 R19 2.08272 -0.00018 0.00000 -0.00055 -0.00055 2.08217 A1 1.78256 -0.00044 0.00000 -0.00827 -0.00812 1.77443 A2 2.09268 -0.00013 0.00000 0.00182 0.00190 2.09458 A3 2.00593 -0.00021 0.00000 -0.00340 -0.00358 2.00235 A4 1.73247 0.00003 0.00000 0.00058 0.00036 1.73283 A5 2.11045 0.00035 0.00000 0.00548 0.00556 2.11601 A6 1.55661 0.00058 0.00000 0.01515 0.01521 1.57182 A7 1.61226 0.00006 0.00000 -0.02292 -0.02229 1.58997 A8 1.91448 -0.00055 0.00000 0.00387 0.00313 1.91761 A9 1.07890 -0.00075 0.00000 -0.00389 -0.00361 1.07529 A10 2.01237 0.00007 0.00000 -0.00069 -0.00061 2.01177 A11 2.09506 -0.00001 0.00000 -0.00039 -0.00027 2.09479 A12 1.29101 0.00027 0.00000 -0.00128 -0.00105 1.28996 A13 1.74430 -0.00019 0.00000 -0.03191 -0.03187 1.71243 A14 2.09144 -0.00008 0.00000 0.00261 0.00243 2.09387 A15 2.08847 0.00030 0.00000 -0.02613 -0.02586 2.06261 A16 2.37842 -0.00006 0.00000 0.01751 0.01690 2.39532 A17 1.69397 -0.00045 0.00000 0.02156 0.02118 1.71515 A18 0.79382 -0.00082 0.00000 -0.00599 -0.00571 0.78811 A19 2.09084 0.00002 0.00000 0.00295 0.00308 2.09393 A20 2.09553 -0.00002 0.00000 -0.00068 -0.00079 2.09474 A21 1.92855 0.00007 0.00000 -0.00789 -0.00836 1.92020 A22 2.01568 -0.00004 0.00000 -0.00362 -0.00360 2.01207 A23 1.57851 0.00003 0.00000 -0.00290 -0.00286 1.57565 A24 1.26310 0.00000 0.00000 0.01993 0.02056 1.28367 A25 1.56845 -0.00002 0.00000 0.01384 0.01423 1.58268 A26 2.02804 0.00006 0.00000 0.02502 0.02452 2.05256 A27 1.77321 0.00004 0.00000 0.00022 0.00065 1.77387 A28 1.73884 -0.00030 0.00000 -0.00260 -0.00318 1.73566 A29 2.09139 -0.00020 0.00000 0.00280 0.00282 2.09421 A30 2.00049 -0.00006 0.00000 0.00235 0.00203 2.00252 A31 2.12071 0.00017 0.00000 -0.00493 -0.00457 2.11614 A32 2.08162 0.00005 0.00000 0.00651 0.00648 2.08811 A33 2.12431 -0.00001 0.00000 -0.00892 -0.00885 2.11546 A34 2.06397 -0.00004 0.00000 0.00212 0.00207 2.06604 A35 2.11939 0.00014 0.00000 -0.00420 -0.00429 2.11510 A36 2.08419 -0.00015 0.00000 0.00395 0.00398 2.08817 A37 2.06495 0.00004 0.00000 0.00129 0.00132 2.06626 A38 1.33715 -0.00075 0.00000 0.02293 0.02271 1.35987 D1 -1.04520 -0.00018 0.00000 -0.03349 -0.03348 -1.07868 D2 0.96698 -0.00009 0.00000 -0.03367 -0.03378 0.93319 D3 3.11254 -0.00030 0.00000 -0.04010 -0.04025 3.07229 D4 -2.82091 0.00026 0.00000 0.01078 0.01083 -2.81007 D5 3.08278 0.00010 0.00000 -0.03286 -0.03293 3.04985 D6 -1.18823 0.00020 0.00000 -0.03305 -0.03323 -1.22146 D7 0.95734 -0.00001 0.00000 -0.03948 -0.03970 0.91764 D8 1.30707 0.00054 0.00000 0.01140 0.01139 1.31846 D9 -2.95412 0.00000 0.00000 0.00195 0.00206 -2.95206 D10 0.00121 0.00017 0.00000 0.00865 0.00867 0.00989 D11 -1.03698 -0.00057 0.00000 -0.00702 -0.00685 -1.04383 D12 1.91835 -0.00040 0.00000 -0.00032 -0.00024 1.91811 D13 0.61194 0.00005 0.00000 -0.00786 -0.00784 0.60411 D14 -2.71592 0.00022 0.00000 -0.00116 -0.00122 -2.71714 D15 1.72055 0.00035 0.00000 0.05250 0.05217 1.77273 D16 -1.86168 0.00025 0.00000 0.04813 0.04792 -1.81376 D17 -0.07571 0.00026 0.00000 0.05995 0.05983 -0.01588 D18 -0.04094 0.00000 0.00000 0.03121 0.03117 -0.00976 D19 2.66002 -0.00011 0.00000 0.02684 0.02692 2.68694 D20 -1.83720 -0.00010 0.00000 0.03866 0.03883 -1.79837 D21 -2.73298 0.00001 0.00000 0.02752 0.02740 -2.70559 D22 -0.03203 -0.00009 0.00000 0.02316 0.02315 -0.00888 D23 1.75394 -0.00008 0.00000 0.03498 0.03505 1.78899 D24 1.27735 0.00005 0.00000 0.04192 0.04187 1.31922 D25 -2.30488 -0.00005 0.00000 0.03756 0.03762 -2.26726 D26 -0.51892 -0.00004 0.00000 0.04937 0.04953 -0.46939 D27 -1.70747 0.00041 0.00000 0.00502 0.00511 -1.70237 D28 3.11539 -0.00019 0.00000 -0.02943 -0.02941 3.08599 D29 -0.65123 -0.00052 0.00000 -0.06513 -0.06559 -0.71682 D30 -2.19807 -0.00023 0.00000 0.00501 0.00519 -2.19288 D31 -2.98211 0.00005 0.00000 -0.06380 -0.06363 -3.04574 D32 -0.82915 -0.00026 0.00000 -0.06164 -0.06152 -0.89067 D33 1.16765 -0.00001 0.00000 -0.06380 -0.06373 1.10392 D34 -2.96257 -0.00031 0.00000 -0.06164 -0.06162 -3.02419 D35 -0.84802 0.00004 0.00000 -0.06028 -0.06024 -0.90826 D36 1.30494 -0.00027 0.00000 -0.05812 -0.05812 1.24682 D37 -1.93643 0.00022 0.00000 0.01522 0.01505 -1.92138 D38 1.02774 0.00023 0.00000 0.01359 0.01331 1.04104 D39 -0.02688 0.00000 0.00000 0.01482 0.01479 -0.01209 D40 2.93729 0.00001 0.00000 0.01319 0.01304 2.95033 D41 2.69870 -0.00026 0.00000 0.01604 0.01608 2.71478 D42 -0.62032 -0.00025 0.00000 0.01441 0.01433 -0.60598 D43 -2.23021 0.00001 0.00000 0.00256 0.00280 -2.22741 D44 1.30728 0.00029 0.00000 0.00119 0.00129 1.30857 D45 -0.02207 0.00008 0.00000 0.01892 0.01891 -0.00315 D46 -2.97938 -0.00007 0.00000 0.01201 0.01209 -2.96729 D47 2.94383 0.00009 0.00000 0.01776 0.01764 2.96147 D48 -0.01349 -0.00005 0.00000 0.01084 0.01082 -0.00267 Item Value Threshold Converged? Maximum Force 0.004885 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.096724 0.001800 NO RMS Displacement 0.027087 0.001200 NO Predicted change in Energy=-2.027850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463923 -0.143353 0.123785 2 1 0 -2.541967 0.069400 0.114298 3 6 0 -0.670466 1.626790 -0.726763 4 1 0 -1.220417 1.426955 -1.658499 5 1 0 -1.203925 2.245021 0.009739 6 6 0 0.711344 1.575747 -0.714429 7 1 0 1.260384 1.326166 -1.634585 8 1 0 1.276844 2.159635 0.026158 9 6 0 1.362924 -0.234142 0.177575 10 1 0 2.451376 -0.086420 0.209031 11 6 0 0.625929 -0.189570 1.345340 12 1 0 1.137106 -0.016923 2.306067 13 6 0 -0.770643 -0.146555 1.318972 14 1 0 -1.306385 0.055770 2.260296 15 1 0 -1.097338 -0.703144 -0.750352 16 1 0 0.996972 -0.775522 -0.708266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098878 0.000000 3 C 2.118115 2.575920 0.000000 4 H 2.387822 2.594659 1.100233 0.000000 5 H 2.405189 2.556289 1.099647 1.858096 0.000000 6 C 2.896497 3.679661 1.382808 2.155252 2.154206 7 H 3.559944 4.369889 2.154692 2.482963 3.101760 8 H 3.581213 4.354328 2.154723 3.100194 2.482293 9 C 2.828816 3.917182 2.900960 3.578277 3.572553 10 H 3.916641 4.996672 3.681942 4.388626 4.340111 11 C 2.421119 3.408533 3.045228 3.878814 3.325572 12 H 3.397601 4.283326 3.894504 4.833268 3.983709 13 C 1.381709 2.153013 2.709210 3.397582 2.760699 14 H 2.151545 2.476319 3.434387 4.152648 3.141389 15 H 1.100848 1.852403 2.368833 2.318879 3.046436 16 H 2.673565 3.730227 2.924345 3.266597 3.805674 6 7 8 9 10 6 C 0.000000 7 H 1.100192 0.000000 8 H 1.099629 1.858227 0.000000 9 C 2.120360 2.393533 2.400105 0.000000 10 H 2.577457 2.610130 2.541206 1.098881 0.000000 11 C 2.714091 3.402932 2.771768 1.381601 2.152695 12 H 3.441114 4.165072 3.155142 2.151431 2.475823 13 C 3.049152 3.875239 3.343963 2.421273 3.408371 14 H 3.902633 4.834491 4.011320 3.398085 4.283535 15 H 2.909634 3.234010 3.799370 2.670937 3.727484 16 H 2.368562 2.311827 3.038561 1.100786 1.852454 11 12 13 14 15 11 C 0.000000 12 H 1.101864 0.000000 13 C 1.397483 2.151898 0.000000 14 H 2.152016 2.445000 1.101837 0.000000 15 H 2.761401 3.847770 2.167631 3.111856 0.000000 16 H 2.167559 3.111481 2.762201 3.848228 2.095983 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 -0.377495 -1.413913 0.514855 2 1 0 -0.263067 -2.498020 0.376468 3 6 0 1.456150 -0.687583 -0.257546 4 1 0 2.004303 -1.244413 0.517038 5 1 0 1.297498 -1.229213 -1.201309 6 6 0 1.456125 0.695179 -0.246240 7 1 0 1.996874 1.238403 0.543013 8 1 0 1.305879 1.252989 -1.181899 9 6 0 -0.389901 1.414870 0.508849 10 1 0 -0.281756 2.498598 0.362641 11 6 0 -1.257637 0.693656 -0.288464 12 1 0 -1.846706 1.212986 -1.061380 13 6 0 -1.252880 -0.703812 -0.284257 14 1 0 -1.840355 -1.231989 -1.052338 15 1 0 -0.082293 -1.042831 1.508343 16 1 0 -0.096544 1.053103 1.506243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767422 3.8580412 2.4536933 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 125.0018187990 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= 100.394452 Diff= 0.961D+02 RMSDP= 0.243D+00. It= 2 PL= 0.448D-01 DiagD=T ESCF= 19.830172 Diff=-0.806D+02 RMSDP= 0.454D-01. It= 3 PL= 0.250D-01 DiagD=F ESCF= 5.986455 Diff=-0.138D+02 RMSDP= 0.423D-01. It= 4 PL= 0.649D-02 DiagD=F ESCF= -0.959494 Diff=-0.695D+01 RMSDP= 0.717D-02. It= 5 PL= 0.504D-02 DiagD=F ESCF= 3.114526 Diff= 0.407D+01 RMSDP= 0.336D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050299 Diff=-0.642D-01 RMSDP= 0.176D-02. It= 7 PL= 0.510D-03 DiagD=F ESCF= 3.036698 Diff=-0.136D-01 RMSDP= 0.554D-03. It= 8 PL= 0.176D-03 DiagD=F ESCF= 3.039070 Diff= 0.237D-02 RMSDP= 0.374D-03. It= 9 PL= 0.111D-03 DiagD=F ESCF= 3.038418 Diff=-0.651D-03 RMSDP= 0.671D-03. It= 10 PL= 0.703D-04 DiagD=F ESCF= 3.036992 Diff=-0.143D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037683 Diff= 0.691D-03 RMSDP= 0.713D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.037658 Diff=-0.245D-04 RMSDP= 0.116D-03. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.037614 Diff=-0.444D-04 RMSDP= 0.267D-04. 4-point extrapolation. It= 14 PL= 0.597D-05 DiagD=F ESCF= 3.037632 Diff= 0.180D-04 RMSDP= 0.162D-04. It= 15 PL= 0.646D-05 DiagD=F ESCF= 3.037632 Diff= 0.521D-06 RMSDP= 0.622D-04. It= 16 PL= 0.310D-05 DiagD=F ESCF= 3.037619 Diff=-0.131D-04 RMSDP= 0.351D-05. It= 17 PL= 0.605D-05 DiagD=F ESCF= 3.037629 Diff= 0.101D-04 RMSDP= 0.569D-05. It= 18 PL= 0.207D-05 DiagD=F ESCF= 3.037629 Diff=-0.142D-06 RMSDP= 0.691D-05. It= 19 PL= 0.955D-06 DiagD=F ESCF= 3.037629 Diff=-0.166D-06 RMSDP= 0.233D-05. It= 20 PL= 0.578D-06 DiagD=F ESCF= 3.037629 Diff= 0.356D-07 RMSDP= 0.150D-05. 3-point extrapolation. It= 21 PL= 0.403D-06 DiagD=F ESCF= 3.037629 Diff=-0.106D-07 RMSDP= 0.326D-05. It= 22 PL= 0.156D-05 DiagD=F ESCF= 3.037629 Diff=-0.841D-08 RMSDP= 0.162D-05. It= 23 PL= 0.600D-06 DiagD=F ESCF= 3.037629 Diff= 0.162D-07 RMSDP= 0.142D-05. It= 24 PL= 0.369D-06 DiagD=F ESCF= 3.037629 Diff=-0.930D-08 RMSDP= 0.316D-05. It= 25 PL= 0.276D-06 DiagD=F ESCF= 3.037629 Diff=-0.295D-07 RMSDP= 0.382D-06. It= 26 PL= 0.151D-06 DiagD=F ESCF= 3.037629 Diff= 0.184D-07 RMSDP= 0.160D-06. It= 27 PL= 0.497D-07 DiagD=F ESCF= 3.037629 Diff=-0.124D-09 RMSDP= 0.181D-06. It= 28 PL= 0.345D-07 DiagD=F ESCF= 3.037629 Diff=-0.117D-09 RMSDP= 0.657D-07. Energy= 0.111633001215 NIter= 29. Dipole moment= 0.214725 -0.000804 0.049711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106077 -0.000093175 -0.000167673 2 1 -0.000002007 0.000029382 0.000017523 3 6 -0.000097860 0.000015936 -0.000073360 4 1 0.000021866 -0.000051010 -0.000006129 5 1 -0.000043442 -0.000010758 -0.000017357 6 6 0.000134518 0.000084795 0.000035451 7 1 0.000021086 0.000033541 0.000011813 8 1 -0.000004638 -0.000052252 0.000037972 9 6 0.000106152 -0.000109300 -0.000235181 10 1 0.000003405 0.000013331 -0.000028926 11 6 -0.000081344 0.000039869 0.000186872 12 1 -0.000000943 -0.000010615 0.000006710 13 6 0.000080865 0.000029710 0.000200155 14 1 -0.000000298 0.000014420 0.000004025 15 1 -0.000008277 0.000029301 0.000020006 16 1 -0.000023004 0.000036825 0.000008100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235181 RMS 0.000075846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225826 RMS 0.000036675 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.08692 0.00129 0.00823 0.01004 0.01146 Eigenvalues --- 0.01317 0.01416 0.01623 0.01929 0.02084 Eigenvalues --- 0.02142 0.02457 0.02707 0.03201 0.03285 Eigenvalues --- 0.03574 0.04088 0.04633 0.04907 0.05302 Eigenvalues --- 0.05968 0.06263 0.06986 0.08117 0.10114 Eigenvalues --- 0.10288 0.12098 0.15232 0.27777 0.29152 Eigenvalues --- 0.30085 0.31123 0.31210 0.34170 0.34814 Eigenvalues --- 0.36302 0.37081 0.37601 0.40678 0.41419 Eigenvalues --- 0.54641 0.743371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00747 0.53434 -0.12311 -0.02805 -0.00111 R6 R7 R8 R9 R10 1 -0.00551 -0.18076 0.05368 0.01935 -0.00144 R11 R12 R13 R14 R15 1 -0.00003 0.52538 0.11846 0.00068 -0.14436 R16 R17 R18 R19 A1 1 -0.03320 0.00194 0.11457 0.00372 -0.00142 A2 A3 A4 A5 A6 1 0.01757 -0.00572 0.03813 0.05750 -0.04365 A7 A8 A9 A10 A11 1 -0.08068 -0.00308 -0.04118 -0.02607 0.01935 A12 A13 A14 A15 A16 1 -0.05421 -0.01056 0.05720 -0.10437 -0.06848 A17 A18 A19 A20 A21 1 0.02905 0.00117 0.05358 0.02704 -0.02345 A22 A23 A24 A25 A26 1 -0.03419 -0.02551 -0.01327 -0.06881 -0.09702 A27 A28 A29 A30 A31 1 -0.00400 0.05698 0.04159 -0.01452 0.01803 A32 A33 A34 A35 A36 1 0.02423 0.01398 -0.03470 0.03340 0.01804 A37 A38 D1 D2 D3 1 -0.04796 0.13845 -0.00423 -0.03207 -0.00590 D4 D5 D6 D7 D8 1 -0.01964 -0.03618 -0.06402 -0.03786 -0.05159 D9 D10 D11 D12 D13 1 0.01558 0.03336 0.04599 0.06377 -0.17823 D14 D15 D16 D17 D18 1 -0.16045 -0.04408 0.06589 -0.02308 0.00325 D19 D20 D21 D22 D23 1 0.11323 0.02426 -0.11885 -0.00887 -0.09784 D24 D25 D26 D27 D28 1 -0.04297 0.06700 -0.02197 0.11617 0.16818 D29 D30 D31 D32 D33 1 -0.02056 0.09458 -0.00272 0.06097 -0.04453 D34 D35 D36 D37 D38 1 0.01916 -0.00919 0.05451 -0.04135 -0.02192 D39 D40 D41 D42 D43 1 0.00777 0.02720 0.13139 0.15082 0.12464 D44 D45 D46 D47 D48 1 -0.00500 -0.01408 -0.03812 0.01092 -0.01312 RFO step: Lambda0=2.930486406D-08 Lambda=-1.42212602D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01029124 RMS(Int)= 0.00007143 Iteration 2 RMS(Cart)= 0.00007663 RMS(Int)= 0.00003144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 0.00001 0.00000 -0.00004 -0.00004 2.07654 R2 4.00266 0.00002 0.00000 0.00295 0.00296 4.00561 R3 2.61105 0.00021 0.00000 0.00259 0.00260 2.61366 R4 2.08030 -0.00001 0.00000 -0.00079 -0.00078 2.07952 R5 2.07914 0.00000 0.00000 -0.00017 -0.00017 2.07897 R6 2.07803 0.00000 0.00000 -0.00019 -0.00019 2.07784 R7 2.61313 0.00013 0.00000 0.00179 0.00181 2.61494 R8 4.47645 -0.00001 0.00000 -0.00027 -0.00028 4.47617 R9 5.52621 0.00001 0.00000 -0.02180 -0.02186 5.50435 R10 2.07906 -0.00001 0.00000 0.00000 0.00000 2.07906 R11 2.07800 0.00000 0.00000 -0.00011 -0.00011 2.07789 R12 4.00690 0.00001 0.00000 -0.00320 -0.00319 4.00371 R13 4.47593 -0.00001 0.00000 0.00025 0.00028 4.47621 R14 2.07658 0.00000 0.00000 -0.00004 -0.00004 2.07654 R15 2.61085 0.00023 0.00000 0.00303 0.00304 2.61389 R16 2.08018 -0.00002 0.00000 -0.00060 -0.00058 2.07960 R17 2.08222 0.00000 0.00000 -0.00028 -0.00028 2.08194 R18 2.64086 0.00001 0.00000 -0.00035 -0.00032 2.64054 R19 2.08217 0.00001 0.00000 -0.00024 -0.00024 2.08193 A1 1.77443 -0.00001 0.00000 -0.00204 -0.00202 1.77242 A2 2.09458 -0.00001 0.00000 -0.00043 -0.00042 2.09416 A3 2.00235 0.00000 0.00000 0.00178 0.00176 2.00411 A4 1.73283 0.00000 0.00000 0.00110 0.00107 1.73390 A5 2.11601 0.00001 0.00000 -0.00046 -0.00043 2.11558 A6 1.57182 0.00000 0.00000 0.00335 0.00338 1.57520 A7 1.58997 -0.00002 0.00000 -0.00527 -0.00518 1.58478 A8 1.91761 0.00002 0.00000 0.00044 0.00033 1.91794 A9 1.07529 0.00002 0.00000 0.00059 0.00063 1.07593 A10 2.01177 0.00000 0.00000 0.00089 0.00091 2.01268 A11 2.09479 -0.00001 0.00000 -0.00105 -0.00103 2.09376 A12 1.28996 -0.00001 0.00000 -0.00301 -0.00296 1.28700 A13 1.71243 -0.00002 0.00000 -0.01495 -0.01495 1.69748 A14 2.09387 0.00001 0.00000 0.00083 0.00080 2.09467 A15 2.06261 -0.00003 0.00000 -0.00701 -0.00697 2.05564 A16 2.39532 0.00001 0.00000 0.00995 0.00990 2.40522 A17 1.71515 0.00002 0.00000 0.00724 0.00717 1.72233 A18 0.78811 0.00002 0.00000 -0.00061 -0.00055 0.78756 A19 2.09393 -0.00001 0.00000 0.00035 0.00037 2.09429 A20 2.09474 0.00002 0.00000 0.00029 0.00028 2.09502 A21 1.92020 -0.00001 0.00000 -0.00181 -0.00190 1.91830 A22 2.01207 -0.00001 0.00000 -0.00022 -0.00022 2.01186 A23 1.57565 -0.00001 0.00000 -0.00263 -0.00262 1.57303 A24 1.28367 0.00000 0.00000 0.00588 0.00594 1.28960 A25 1.58268 0.00000 0.00000 0.00350 0.00356 1.58623 A26 2.05256 0.00000 0.00000 0.00583 0.00577 2.05833 A27 1.77387 -0.00002 0.00000 -0.00103 -0.00098 1.77288 A28 1.73566 0.00000 0.00000 -0.00403 -0.00411 1.73155 A29 2.09421 -0.00001 0.00000 -0.00054 -0.00054 2.09367 A30 2.00252 0.00001 0.00000 0.00142 0.00137 2.00390 A31 2.11614 0.00001 0.00000 0.00057 0.00062 2.11676 A32 2.08811 0.00000 0.00000 0.00017 0.00017 2.08828 A33 2.11546 -0.00001 0.00000 -0.00142 -0.00142 2.11405 A34 2.06604 0.00000 0.00000 0.00134 0.00133 2.06737 A35 2.11510 -0.00003 0.00000 -0.00173 -0.00173 2.11337 A36 2.08817 0.00002 0.00000 0.00065 0.00065 2.08882 A37 2.06626 0.00001 0.00000 0.00128 0.00128 2.06754 A38 1.35987 0.00003 0.00000 0.00758 0.00754 1.36741 D1 -1.07868 -0.00002 0.00000 -0.01739 -0.01739 -1.09607 D2 0.93319 -0.00002 0.00000 -0.01647 -0.01647 0.91672 D3 3.07229 -0.00001 0.00000 -0.01778 -0.01779 3.05450 D4 -2.81007 0.00001 0.00000 0.00154 0.00153 -2.80854 D5 3.04985 -0.00001 0.00000 -0.01664 -0.01664 3.03320 D6 -1.22146 -0.00001 0.00000 -0.01572 -0.01572 -1.23719 D7 0.91764 0.00000 0.00000 -0.01703 -0.01705 0.90059 D8 1.31846 0.00001 0.00000 0.00229 0.00228 1.32073 D9 -2.95206 0.00001 0.00000 0.00057 0.00059 -2.95147 D10 0.00989 0.00001 0.00000 0.00203 0.00203 0.01192 D11 -1.04383 -0.00001 0.00000 -0.00134 -0.00130 -1.04514 D12 1.91811 0.00000 0.00000 0.00013 0.00014 1.91825 D13 0.60411 -0.00002 0.00000 -0.00237 -0.00236 0.60175 D14 -2.71714 -0.00001 0.00000 -0.00090 -0.00091 -2.71805 D15 1.77273 0.00001 0.00000 0.01974 0.01970 1.79243 D16 -1.81376 0.00003 0.00000 0.02077 0.02075 -1.79301 D17 -0.01588 0.00004 0.00000 0.02410 0.02409 0.00820 D18 -0.00976 0.00001 0.00000 0.01576 0.01576 0.00599 D19 2.68694 0.00003 0.00000 0.01678 0.01680 2.70374 D20 -1.79837 0.00003 0.00000 0.02011 0.02014 -1.77823 D21 -2.70559 0.00000 0.00000 0.01381 0.01379 -2.69179 D22 -0.00888 0.00002 0.00000 0.01484 0.01483 0.00595 D23 1.78899 0.00002 0.00000 0.01817 0.01818 1.80717 D24 1.31922 0.00001 0.00000 0.01632 0.01632 1.33554 D25 -2.26726 0.00003 0.00000 0.01734 0.01736 -2.24990 D26 -0.46939 0.00003 0.00000 0.02067 0.02071 -0.44868 D27 -1.70237 -0.00001 0.00000 0.00379 0.00380 -1.69857 D28 3.08599 -0.00002 0.00000 -0.00845 -0.00843 3.07756 D29 -0.71682 -0.00003 0.00000 -0.01942 -0.01950 -0.73633 D30 -2.19288 0.00001 0.00000 0.00515 0.00517 -2.18771 D31 -3.04574 -0.00003 0.00000 -0.02103 -0.02101 -3.06675 D32 -0.89067 -0.00005 0.00000 -0.02339 -0.02337 -0.91404 D33 1.10392 -0.00002 0.00000 -0.01984 -0.01984 1.08408 D34 -3.02419 -0.00003 0.00000 -0.02220 -0.02220 -3.04639 D35 -0.90826 -0.00001 0.00000 -0.01962 -0.01961 -0.92787 D36 1.24682 -0.00002 0.00000 -0.02198 -0.02197 1.22484 D37 -1.92138 0.00001 0.00000 0.00425 0.00422 -1.91716 D38 1.04104 0.00001 0.00000 0.00502 0.00497 1.04601 D39 -0.01209 -0.00001 0.00000 0.00008 0.00008 -0.01201 D40 2.95033 -0.00001 0.00000 0.00085 0.00083 2.95116 D41 2.71478 0.00001 0.00000 0.00448 0.00449 2.71927 D42 -0.60598 0.00002 0.00000 0.00526 0.00524 -0.60074 D43 -2.22741 0.00000 0.00000 0.00228 0.00230 -2.22511 D44 1.30857 -0.00002 0.00000 -0.00148 -0.00148 1.30709 D45 -0.00315 0.00002 0.00000 0.00459 0.00459 0.00143 D46 -2.96729 0.00001 0.00000 0.00321 0.00322 -2.96407 D47 2.96147 0.00002 0.00000 0.00524 0.00522 2.96669 D48 -0.00267 0.00001 0.00000 0.00385 0.00385 0.00118 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.039378 0.001800 NO RMS Displacement 0.010293 0.001200 NO Predicted change in Energy=-7.157263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464969 -0.142971 0.128055 2 1 0 -2.542196 0.073859 0.120472 3 6 0 -0.670427 1.623008 -0.733957 4 1 0 -1.207641 1.413218 -1.670815 5 1 0 -1.216383 2.241797 -0.007298 6 6 0 0.712371 1.579755 -0.705628 7 1 0 1.274048 1.341207 -1.621070 8 1 0 1.265855 2.159643 0.046996 9 6 0 1.359602 -0.237367 0.170685 10 1 0 2.448736 -0.093891 0.197021 11 6 0 0.628136 -0.190343 1.343723 12 1 0 1.144828 -0.020097 2.301756 13 6 0 -0.768212 -0.142834 1.322818 14 1 0 -1.300670 0.064208 2.264828 15 1 0 -1.100872 -0.706216 -0.744383 16 1 0 0.985611 -0.773123 -0.714836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098859 0.000000 3 C 2.119680 2.575544 0.000000 4 H 2.392462 2.604540 1.100142 0.000000 5 H 2.401507 2.544418 1.099546 1.858469 0.000000 6 C 2.898900 3.679996 1.383765 2.155405 2.155471 7 H 3.572735 4.382106 2.155774 2.483232 3.101219 8 H 3.572954 4.342481 2.155703 3.102613 2.484190 9 C 2.826469 3.914513 2.898342 3.564588 3.579613 10 H 3.914620 4.994337 3.680169 4.373704 4.350894 11 C 2.420988 3.408394 3.048157 3.876715 3.338085 12 H 3.398693 4.284970 3.900064 4.834234 4.002900 13 C 1.383087 2.153976 2.712579 3.402387 2.767044 14 H 2.153072 2.477850 3.437990 4.161462 3.148262 15 H 1.100435 1.853081 2.368686 2.315529 3.040956 16 H 2.667001 3.722975 2.912777 3.241039 3.799885 6 7 8 9 10 6 C 0.000000 7 H 1.100191 0.000000 8 H 1.099571 1.858049 0.000000 9 C 2.118670 2.389477 2.402029 0.000000 10 H 2.575040 2.597086 2.549535 1.098860 0.000000 11 C 2.709277 3.398948 2.758735 1.383211 2.153791 12 H 3.433788 4.154324 3.138448 2.152858 2.477000 13 C 3.045330 3.878103 3.326643 2.421558 3.408603 14 H 3.895231 4.833229 3.987063 3.399034 4.284725 15 H 2.918050 3.255881 3.800108 2.666664 3.723023 16 H 2.368709 2.318372 3.043031 1.100478 1.852991 11 12 13 14 15 11 C 0.000000 12 H 1.101717 0.000000 13 C 1.397312 2.152465 0.000000 14 H 2.152562 2.447229 1.101708 0.000000 15 H 2.759670 3.846152 2.168267 3.112687 0.000000 16 H 2.169122 3.113234 2.761376 3.847935 2.087764 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 0.381671 1.414428 0.512654 2 1 0 0.267069 2.498000 0.370426 3 6 0 -1.458342 0.689256 -0.249919 4 1 0 -2.003815 1.233295 0.535443 5 1 0 -1.306218 1.243829 -1.187100 6 6 0 -1.452915 -0.694486 -0.255720 7 1 0 -1.998613 -1.249893 0.521555 8 1 0 -1.290911 -1.240296 -1.196413 9 6 0 0.385349 -1.412037 0.515428 10 1 0 0.275116 -2.496328 0.375233 11 6 0 1.256184 -0.696837 -0.286699 12 1 0 1.844348 -1.221937 -1.056188 13 6 0 1.253935 0.700472 -0.288815 14 1 0 1.839444 1.225284 -1.060508 15 1 0 0.089450 1.045519 1.507376 16 1 0 0.088844 -1.042245 1.508600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762836 3.8574833 2.4556046 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 124.9993059160 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= 100.644715 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.441D-01 DiagD=T ESCF= 19.929593 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.997100 Diff=-0.139D+02 RMSDP= 0.425D-01. It= 4 PL= 0.599D-02 DiagD=F ESCF= -0.992754 Diff=-0.699D+01 RMSDP= 0.723D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.115572 Diff= 0.411D+01 RMSDP= 0.339D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050258 Diff=-0.653D-01 RMSDP= 0.175D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.036712 Diff=-0.135D-01 RMSDP= 0.547D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.039113 Diff= 0.240D-02 RMSDP= 0.369D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.038479 Diff=-0.633D-03 RMSDP= 0.655D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.037117 Diff=-0.136D-02 RMSDP= 0.130D-03. It= 11 PL= 0.291D-04 DiagD=F ESCF= 3.037766 Diff= 0.649D-03 RMSDP= 0.719D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037741 Diff=-0.249D-04 RMSDP= 0.120D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037694 Diff=-0.472D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.584D-05 DiagD=F ESCF= 3.037714 Diff= 0.200D-04 RMSDP= 0.158D-04. It= 15 PL= 0.604D-05 DiagD=F ESCF= 3.037715 Diff= 0.892D-06 RMSDP= 0.587D-04. It= 16 PL= 0.280D-05 DiagD=F ESCF= 3.037703 Diff=-0.122D-04 RMSDP= 0.293D-05. It= 17 PL= 0.512D-05 DiagD=F ESCF= 3.037711 Diff= 0.887D-05 RMSDP= 0.498D-05. It= 18 PL= 0.180D-05 DiagD=F ESCF= 3.037711 Diff=-0.108D-06 RMSDP= 0.595D-05. It= 19 PL= 0.828D-06 DiagD=F ESCF= 3.037711 Diff=-0.123D-06 RMSDP= 0.203D-05. It= 20 PL= 0.499D-06 DiagD=F ESCF= 3.037711 Diff= 0.256D-07 RMSDP= 0.131D-05. 3-point extrapolation. It= 21 PL= 0.353D-06 DiagD=F ESCF= 3.037711 Diff=-0.806D-08 RMSDP= 0.291D-05. It= 22 PL= 0.138D-05 DiagD=F ESCF= 3.037711 Diff=-0.604D-08 RMSDP= 0.141D-05. It= 23 PL= 0.499D-06 DiagD=F ESCF= 3.037711 Diff= 0.117D-07 RMSDP= 0.123D-05. It= 24 PL= 0.320D-06 DiagD=F ESCF= 3.037711 Diff=-0.698D-08 RMSDP= 0.275D-05. It= 25 PL= 0.236D-06 DiagD=F ESCF= 3.037711 Diff=-0.223D-07 RMSDP= 0.330D-06. It= 26 PL= 0.117D-06 DiagD=F ESCF= 3.037711 Diff= 0.139D-07 RMSDP= 0.138D-06. It= 27 PL= 0.412D-07 DiagD=F ESCF= 3.037711 Diff=-0.117D-09 RMSDP= 0.151D-06. It= 28 PL= 0.323D-07 DiagD=F ESCF= 3.037711 Diff=-0.809D-10 RMSDP= 0.572D-07. Energy= 0.111636019503 NIter= 29. Dipole moment= -0.214755 -0.001430 0.049817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518151 0.000599218 0.001037391 2 1 0.000036383 -0.000097729 0.000000081 3 6 0.000715633 -0.000355268 0.000211587 4 1 0.000002110 0.000094771 -0.000016043 5 1 0.000019254 0.000020281 -0.000007986 6 6 -0.000590412 -0.000275014 0.000037660 7 1 -0.000049638 0.000018826 -0.000030607 8 1 -0.000079098 0.000157234 -0.000060893 9 6 -0.000645733 0.000666083 0.001142110 10 1 -0.000018779 -0.000114353 -0.000000554 11 6 0.000427363 -0.000194993 -0.001058617 12 1 0.000011624 -0.000012545 -0.000026234 13 6 -0.000302474 -0.000117442 -0.001095397 14 1 -0.000008160 -0.000024870 -0.000039204 15 1 -0.000090656 -0.000170168 -0.000094520 16 1 0.000054434 -0.000194031 0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142110 RMS 0.000402772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001231770 RMS 0.000190300 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.08789 -0.00203 0.00443 0.00900 0.01043 Eigenvalues --- 0.01242 0.01446 0.01586 0.01631 0.02107 Eigenvalues --- 0.02164 0.02246 0.02537 0.03198 0.03267 Eigenvalues --- 0.03718 0.04275 0.04567 0.04831 0.05334 Eigenvalues --- 0.05954 0.06236 0.06978 0.08239 0.10244 Eigenvalues --- 0.10294 0.11780 0.15225 0.28720 0.29204 Eigenvalues --- 0.30103 0.31124 0.31213 0.34185 0.36018 Eigenvalues --- 0.36932 0.37575 0.38318 0.40685 0.42059 Eigenvalues --- 0.54943 0.748401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00741 0.53670 -0.13034 -0.02819 -0.00154 R6 R7 R8 R9 R10 1 -0.00530 -0.18489 0.04449 0.01648 -0.00117 R11 R12 R13 R14 R15 1 0.00083 0.51764 0.10908 0.00056 -0.15043 R16 R17 R18 R19 A1 1 -0.03254 0.00212 0.11499 0.00418 0.00629 A2 A3 A4 A5 A6 1 0.01696 -0.00613 0.03757 0.05764 -0.04050 A7 A8 A9 A10 A11 1 -0.08099 -0.00439 -0.03867 -0.02671 0.02176 A12 A13 A14 A15 A16 1 -0.05312 -0.00891 0.05464 -0.10496 -0.06828 A17 A18 A19 A20 A21 1 0.03086 0.00457 0.05429 0.02366 -0.01800 A22 A23 A24 A25 A26 1 -0.03462 -0.02247 -0.00927 -0.07035 -0.09627 A27 A28 A29 A30 A31 1 -0.00094 0.05473 0.04216 -0.01450 0.01751 A32 A33 A34 A35 A36 1 0.02286 0.01630 -0.03566 0.03705 0.01602 A37 A38 D1 D2 D3 1 -0.04971 0.13990 -0.00827 -0.03663 -0.01352 D4 D5 D6 D7 D8 1 -0.02299 -0.04184 -0.07020 -0.04709 -0.05656 D9 D10 D11 D12 D13 1 0.01290 0.02989 0.05202 0.06901 -0.17958 D14 D15 D16 D17 D18 1 -0.16259 -0.03275 0.06959 -0.01938 0.01026 D19 D20 D21 D22 D23 1 0.11260 0.02363 -0.11021 -0.00787 -0.09683 D24 D25 D26 D27 D28 1 -0.03355 0.06879 -0.02018 0.11716 0.16502 D29 D30 D31 D32 D33 1 -0.01898 0.09440 -0.00561 0.05855 -0.05090 D34 D35 D36 D37 D38 1 0.01326 -0.01518 0.04899 -0.04009 -0.02080 D39 D40 D41 D42 D43 1 0.01093 0.03021 0.13619 0.15547 0.12320 D44 D45 D46 D47 D48 1 -0.00813 -0.01871 -0.04191 0.00611 -0.01709 RFO step: Lambda0=3.719276333D-07 Lambda=-2.04136170D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.025 Iteration 1 RMS(Cart)= 0.02625136 RMS(Int)= 0.00056080 Iteration 2 RMS(Cart)= 0.00057751 RMS(Int)= 0.00028827 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07654 -0.00005 0.00000 -0.00036 -0.00036 2.07619 R2 4.00561 -0.00024 0.00000 -0.05495 -0.05502 3.95059 R3 2.61366 -0.00115 0.00000 -0.01177 -0.01155 2.60210 R4 2.07952 0.00007 0.00000 -0.00143 -0.00139 2.07813 R5 2.07897 -0.00001 0.00000 0.00112 0.00112 2.08008 R6 2.07784 0.00000 0.00000 0.00277 0.00277 2.08061 R7 2.61494 -0.00069 0.00000 -0.00296 -0.00313 2.61181 R8 4.47617 0.00004 0.00000 -0.10346 -0.10337 4.37279 R9 5.50435 -0.00016 0.00000 -0.02987 -0.03011 5.47424 R10 2.07906 0.00000 0.00000 -0.00049 -0.00049 2.07857 R11 2.07789 0.00000 0.00000 0.00107 0.00107 2.07896 R12 4.00371 -0.00012 0.00000 0.02243 0.02236 4.02607 R13 4.47621 0.00010 0.00000 -0.02447 -0.02412 4.45209 R14 2.07654 -0.00003 0.00000 0.00019 0.00019 2.07673 R15 2.61389 -0.00123 0.00000 -0.01942 -0.01958 2.59431 R16 2.07960 0.00005 0.00000 -0.00008 -0.00005 2.07955 R17 2.08194 -0.00002 0.00000 0.00133 0.00133 2.08327 R18 2.64054 -0.00008 0.00000 0.00091 0.00096 2.64150 R19 2.08193 -0.00003 0.00000 0.00066 0.00066 2.08259 A1 1.77242 0.00007 0.00000 0.02940 0.02945 1.80187 A2 2.09416 0.00005 0.00000 -0.00243 -0.00371 2.09045 A3 2.00411 -0.00010 0.00000 0.00523 0.00534 2.00945 A4 1.73390 -0.00006 0.00000 0.03379 0.03354 1.76744 A5 2.11558 0.00000 0.00000 -0.01738 -0.01704 2.09854 A6 1.57520 0.00003 0.00000 0.03538 0.03573 1.61093 A7 1.58478 0.00003 0.00000 -0.01145 -0.01124 1.57355 A8 1.91794 -0.00001 0.00000 0.00208 0.00117 1.91911 A9 1.07593 -0.00006 0.00000 0.02275 0.02278 1.09871 A10 2.01268 -0.00001 0.00000 -0.00583 -0.00599 2.00669 A11 2.09376 0.00003 0.00000 0.00098 0.00059 2.09435 A12 1.28700 -0.00001 0.00000 0.01508 0.01531 1.30231 A13 1.69748 0.00003 0.00000 -0.00606 -0.00643 1.69105 A14 2.09467 -0.00004 0.00000 -0.00635 -0.00610 2.08858 A15 2.05564 0.00003 0.00000 -0.00412 -0.00422 2.05142 A16 2.40522 -0.00003 0.00000 0.02903 0.02902 2.43424 A17 1.72233 0.00004 0.00000 0.01571 0.01536 1.73769 A18 0.78756 -0.00002 0.00000 0.01537 0.01552 0.80308 A19 2.09429 0.00003 0.00000 0.00353 0.00352 2.09781 A20 2.09502 -0.00012 0.00000 -0.00863 -0.00864 2.08637 A21 1.91830 0.00004 0.00000 0.00642 0.00587 1.92417 A22 2.01186 0.00005 0.00000 -0.00232 -0.00241 2.00945 A23 1.57303 0.00003 0.00000 0.00846 0.00852 1.58155 A24 1.28960 0.00000 0.00000 0.01699 0.01706 1.30666 A25 1.58623 0.00003 0.00000 0.00232 0.00271 1.58894 A26 2.05833 0.00003 0.00000 0.00755 0.00759 2.06592 A27 1.77288 0.00008 0.00000 0.02113 0.02097 1.79385 A28 1.73155 -0.00006 0.00000 -0.01719 -0.01709 1.71446 A29 2.09367 0.00005 0.00000 0.00314 0.00332 2.09700 A30 2.00390 -0.00007 0.00000 -0.01565 -0.01579 1.98811 A31 2.11676 -0.00004 0.00000 0.02060 0.02034 2.13710 A32 2.08828 -0.00007 0.00000 -0.00522 -0.00502 2.08327 A33 2.11405 0.00010 0.00000 0.01089 0.01041 2.12445 A34 2.06737 -0.00003 0.00000 -0.00471 -0.00449 2.06289 A35 2.11337 0.00016 0.00000 0.00450 0.00440 2.11777 A36 2.08882 -0.00011 0.00000 -0.00214 -0.00207 2.08676 A37 2.06754 -0.00006 0.00000 -0.00198 -0.00198 2.06556 A38 1.36741 -0.00020 0.00000 0.02793 0.02754 1.39495 D1 -1.09607 -0.00001 0.00000 -0.03024 -0.02962 -1.12569 D2 0.91672 -0.00002 0.00000 -0.03559 -0.03523 0.88149 D3 3.05450 -0.00006 0.00000 -0.04702 -0.04647 3.00803 D4 -2.80854 -0.00003 0.00000 -0.00243 -0.00250 -2.81104 D5 3.03320 -0.00007 0.00000 -0.04934 -0.04941 2.98380 D6 -1.23719 -0.00007 0.00000 -0.05468 -0.05502 -1.29220 D7 0.90059 -0.00012 0.00000 -0.06611 -0.06626 0.83433 D8 1.32073 -0.00009 0.00000 -0.02152 -0.02229 1.29845 D9 -2.95147 -0.00004 0.00000 -0.02375 -0.02345 -2.97492 D10 0.01192 -0.00006 0.00000 -0.02147 -0.02130 -0.00938 D11 -1.04514 0.00002 0.00000 0.03362 0.03407 -1.01106 D12 1.91825 0.00000 0.00000 0.03590 0.03622 1.95448 D13 0.60175 0.00012 0.00000 0.01632 0.01632 0.61806 D14 -2.71805 0.00010 0.00000 0.01859 0.01847 -2.69958 D15 1.79243 0.00004 0.00000 0.07360 0.07355 1.86598 D16 -1.79301 -0.00004 0.00000 0.05403 0.05411 -1.73890 D17 0.00820 -0.00004 0.00000 0.05692 0.05706 0.06526 D18 0.00599 -0.00001 0.00000 0.02727 0.02730 0.03329 D19 2.70374 -0.00009 0.00000 0.00770 0.00786 2.71160 D20 -1.77823 -0.00008 0.00000 0.01059 0.01081 -1.76742 D21 -2.69179 0.00004 0.00000 0.05736 0.05717 -2.63463 D22 0.00595 -0.00004 0.00000 0.03779 0.03772 0.04368 D23 1.80717 -0.00003 0.00000 0.04068 0.04068 1.84784 D24 1.33554 0.00000 0.00000 0.05343 0.05353 1.38907 D25 -2.24990 -0.00008 0.00000 0.03386 0.03409 -2.21581 D26 -0.44868 -0.00008 0.00000 0.03675 0.03704 -0.41165 D27 -1.69857 0.00005 0.00000 0.04657 0.04652 -1.65205 D28 3.07756 0.00004 0.00000 -0.00105 -0.00090 3.07666 D29 -0.73633 0.00004 0.00000 0.02070 0.02093 -0.71539 D30 -2.18771 -0.00003 0.00000 0.04246 0.04217 -2.14554 D31 -3.06675 0.00007 0.00000 -0.03819 -0.03816 -3.10491 D32 -0.91404 0.00013 0.00000 -0.03393 -0.03390 -0.94793 D33 1.08408 0.00001 0.00000 -0.04715 -0.04713 1.03695 D34 -3.04639 0.00008 0.00000 -0.04289 -0.04287 -3.08925 D35 -0.92787 -0.00004 0.00000 -0.04500 -0.04494 -0.97281 D36 1.22484 0.00003 0.00000 -0.04074 -0.04068 1.18416 D37 -1.91716 -0.00003 0.00000 -0.00516 -0.00518 -1.92234 D38 1.04601 -0.00006 0.00000 0.00062 0.00039 1.04640 D39 -0.01201 0.00005 0.00000 0.01017 0.01005 -0.00196 D40 2.95116 0.00002 0.00000 0.01595 0.01561 2.96677 D41 2.71927 -0.00010 0.00000 0.02953 0.02976 2.74903 D42 -0.60074 -0.00013 0.00000 0.03531 0.03532 -0.56542 D43 -2.22511 -0.00005 0.00000 -0.00579 -0.00645 -2.23156 D44 1.30709 0.00006 0.00000 -0.02784 -0.02864 1.27846 D45 0.00143 -0.00001 0.00000 -0.03263 -0.03244 -0.03101 D46 -2.96407 0.00001 0.00000 -0.03485 -0.03455 -2.99862 D47 2.96669 -0.00004 0.00000 -0.02699 -0.02702 2.93967 D48 0.00118 -0.00002 0.00000 -0.02921 -0.02913 -0.02795 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.097267 0.001800 NO RMS Displacement 0.026196 0.001200 NO Predicted change in Energy=-1.432366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467649 -0.108876 0.143490 2 1 0 -2.547924 0.090712 0.159181 3 6 0 -0.677510 1.603150 -0.759341 4 1 0 -1.188971 1.391403 -1.710751 5 1 0 -1.242727 2.237152 -0.058770 6 6 0 0.702865 1.575602 -0.695822 7 1 0 1.294384 1.373353 -1.600838 8 1 0 1.221767 2.155919 0.081527 9 6 0 1.364583 -0.253557 0.173289 10 1 0 2.456193 -0.129384 0.199430 11 6 0 0.635832 -0.194043 1.335224 12 1 0 1.156539 -0.022731 2.291701 13 6 0 -0.760926 -0.140576 1.324842 14 1 0 -1.284632 0.043709 2.276841 15 1 0 -1.109029 -0.670071 -0.731603 16 1 0 0.995019 -0.761905 -0.730034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098671 0.000000 3 C 2.090564 2.574801 0.000000 4 H 2.401398 2.652395 1.100732 0.000000 5 H 2.365449 2.521556 1.101012 1.856670 0.000000 6 C 2.872811 3.674719 1.382110 2.154774 2.151468 7 H 3.587270 4.416579 2.156221 2.485851 3.092096 8 H 3.516546 4.299033 2.149387 3.099742 2.469821 9 C 2.836082 3.927650 2.913299 3.574373 3.613247 10 H 3.924293 5.009116 3.706887 4.387346 4.398769 11 C 2.419114 3.405946 3.056464 3.888638 3.373857 12 H 3.392432 4.275928 3.913577 4.849827 4.048242 13 C 1.376973 2.146072 2.718705 3.427099 2.792867 14 H 2.146617 2.466293 3.466822 4.210264 3.204376 15 H 1.099698 1.855454 2.313982 2.283593 2.987060 16 H 2.693367 3.751014 2.896843 3.219993 3.801637 6 7 8 9 10 6 C 0.000000 7 H 1.099933 0.000000 8 H 1.100136 1.856888 0.000000 9 C 2.130505 2.408172 2.415449 0.000000 10 H 2.604345 2.617056 2.600061 1.098960 0.000000 11 C 2.694677 3.392768 2.727159 1.372848 2.146606 12 H 3.418448 4.137622 3.104133 2.141082 2.465375 13 C 3.028372 3.882767 3.278840 2.420047 3.408303 14 H 3.890188 4.843105 3.944980 3.395826 4.282448 15 H 2.885704 3.272238 3.752334 2.666659 3.724240 16 H 2.355942 2.325348 3.037062 1.100449 1.843642 11 12 13 14 15 11 C 0.000000 12 H 1.102422 0.000000 13 C 1.397820 2.150669 0.000000 14 H 2.152057 2.442120 1.102057 0.000000 15 H 2.746437 3.833043 2.151862 3.096943 0.000000 16 H 2.171813 3.115021 2.773429 3.858383 2.106051 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 0.183725 1.448979 0.491418 2 1 0 -0.039068 2.516268 0.356011 3 6 0 -1.539852 0.505716 -0.222721 4 1 0 -2.161885 0.941077 0.574240 5 1 0 -1.485871 1.100599 -1.147614 6 6 0 -1.341935 -0.861114 -0.275962 7 1 0 -1.829769 -1.519725 0.457593 8 1 0 -1.091356 -1.335899 -1.236216 9 6 0 0.572439 -1.360241 0.514667 10 1 0 0.615126 -2.449895 0.378483 11 6 0 1.333067 -0.536085 -0.277117 12 1 0 1.986318 -0.978363 -1.047174 13 6 0 1.156334 0.850517 -0.277951 14 1 0 1.697617 1.446575 -1.030451 15 1 0 -0.068447 1.041098 1.481054 16 1 0 0.194662 -1.048367 1.500064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3907914 3.8773750 2.4529087 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 125.1690153749 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= 9.214512 Diff= 0.488D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.529896 Diff=-0.568D+01 RMSDP= 0.659D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.106258 Diff=-0.424D+00 RMSDP= 0.320D-02. It= 4 PL= 0.153D-02 DiagD=F ESCF= 3.037377 Diff=-0.689D-01 RMSDP= 0.512D-03. It= 5 PL= 0.627D-03 DiagD=F ESCF= 3.053404 Diff= 0.160D-01 RMSDP= 0.265D-03. It= 6 PL= 0.282D-03 DiagD=F ESCF= 3.052958 Diff=-0.446D-03 RMSDP= 0.265D-03. It= 7 PL= 0.688D-04 DiagD=F ESCF= 3.052654 Diff=-0.304D-03 RMSDP= 0.487D-04. It= 8 PL= 0.374D-04 DiagD=F ESCF= 3.052764 Diff= 0.110D-03 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.251D-04 DiagD=F ESCF= 3.052757 Diff=-0.658D-05 RMSDP= 0.713D-04. It= 10 PL= 0.873D-04 DiagD=F ESCF= 3.052751 Diff=-0.579D-05 RMSDP= 0.455D-04. It= 11 PL= 0.313D-04 DiagD=F ESCF= 3.052762 Diff= 0.106D-04 RMSDP= 0.339D-04. It= 12 PL= 0.213D-04 DiagD=F ESCF= 3.052756 Diff=-0.574D-05 RMSDP= 0.736D-04. It= 13 PL= 0.355D-05 DiagD=F ESCF= 3.052739 Diff=-0.169D-04 RMSDP= 0.763D-05. 4-point extrapolation. It= 14 PL= 0.232D-05 DiagD=F ESCF= 3.052749 Diff= 0.971D-05 RMSDP= 0.578D-05. It= 15 PL= 0.440D-05 DiagD=F ESCF= 3.052749 Diff=-0.127D-07 RMSDP= 0.249D-04. It= 16 PL= 0.212D-05 DiagD=F ESCF= 3.052747 Diff=-0.225D-05 RMSDP= 0.347D-05. It= 17 PL= 0.118D-05 DiagD=F ESCF= 3.052749 Diff= 0.195D-05 RMSDP= 0.260D-05. 3-point extrapolation. It= 18 PL= 0.843D-06 DiagD=F ESCF= 3.052749 Diff=-0.336D-07 RMSDP= 0.601D-05. It= 19 PL= 0.333D-05 DiagD=F ESCF= 3.052749 Diff=-0.192D-07 RMSDP= 0.308D-05. It= 20 PL= 0.104D-05 DiagD=F ESCF= 3.052749 Diff= 0.371D-07 RMSDP= 0.232D-05. It= 21 PL= 0.818D-06 DiagD=F ESCF= 3.052749 Diff=-0.267D-07 RMSDP= 0.630D-05. It= 22 PL= 0.329D-06 DiagD=F ESCF= 3.052749 Diff=-0.116D-06 RMSDP= 0.227D-06. It= 23 PL= 0.196D-06 DiagD=F ESCF= 3.052749 Diff= 0.807D-07 RMSDP= 0.171D-06. It= 24 PL= 0.131D-06 DiagD=F ESCF= 3.052749 Diff=-0.150D-09 RMSDP= 0.361D-06. It= 25 PL= 0.332D-07 DiagD=F ESCF= 3.052749 Diff=-0.406D-09 RMSDP= 0.412D-07. Energy= 0.112188645295 NIter= 26. Dipole moment= -0.218751 -0.034466 0.045186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002449719 -0.003384083 -0.005585990 2 1 -0.000130949 0.001029894 -0.000976742 3 6 -0.002446385 0.002488359 0.001331677 4 1 0.000125759 -0.000469793 0.000222543 5 1 0.000047042 0.000138584 -0.000212793 6 6 0.002834132 0.002309846 -0.000261855 7 1 -0.000010980 -0.001386934 0.000418305 8 1 0.000431372 -0.000353766 -0.000153387 9 6 0.004707212 0.001445142 -0.009518290 10 1 0.000287395 0.000860999 0.000200205 11 6 -0.004420910 -0.000799142 0.007860640 12 1 -0.000193686 -0.000470832 0.000507578 13 6 0.003049905 0.001446712 0.007069827 14 1 0.000277030 0.000477016 0.000233446 15 1 -0.001028379 -0.002031961 -0.001830660 16 1 -0.001078840 -0.001300042 0.000695495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009518290 RMS 0.002710589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008978907 RMS 0.001291795 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 11 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.08951 0.00092 0.00255 0.00914 0.01069 Eigenvalues --- 0.01318 0.01468 0.01632 0.01997 0.02124 Eigenvalues --- 0.02197 0.02383 0.02516 0.03248 0.03272 Eigenvalues --- 0.03747 0.04261 0.04617 0.04829 0.05318 Eigenvalues --- 0.05942 0.06258 0.07008 0.08186 0.10250 Eigenvalues --- 0.10305 0.11756 0.15268 0.28789 0.29301 Eigenvalues --- 0.30267 0.31126 0.31225 0.34187 0.36113 Eigenvalues --- 0.36954 0.37592 0.39185 0.40695 0.42826 Eigenvalues --- 0.55122 0.750501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00686 0.56582 -0.13250 -0.02731 -0.00187 R6 R7 R8 R9 R10 1 -0.00657 -0.18480 0.08184 -0.02407 -0.00026 R11 R12 R13 R14 R15 1 0.00053 0.49043 0.09662 0.00015 -0.14606 R16 R17 R18 R19 A1 1 -0.02816 0.00100 0.11575 0.00349 -0.00878 A2 A3 A4 A5 A6 1 0.02376 -0.00336 0.01694 0.06634 -0.06132 A7 A8 A9 A10 A11 1 -0.07829 0.00110 -0.04928 -0.02121 0.02293 A12 A13 A14 A15 A16 1 -0.06297 -0.01643 0.05708 -0.10998 -0.07481 A17 A18 A19 A20 A21 1 0.03200 -0.00502 0.04987 0.02632 -0.03135 A22 A23 A24 A25 A26 1 -0.03150 -0.02243 -0.01105 -0.05478 -0.08030 A27 A28 A29 A30 A31 1 -0.01211 0.06745 0.03946 -0.00718 0.00645 A32 A33 A34 A35 A36 1 0.02468 0.01072 -0.03205 0.02943 0.01943 A37 A38 D1 D2 D3 1 -0.04541 0.13587 0.00261 -0.02353 0.00525 D4 D5 D6 D7 D8 1 -0.01109 -0.02724 -0.05337 -0.02459 -0.04093 D9 D10 D11 D12 D13 1 0.02074 0.03918 0.03253 0.05097 -0.19654 D14 D15 D16 D17 D18 1 -0.17810 -0.05967 0.04095 -0.03551 0.00533 D19 D20 D21 D22 D23 1 0.10595 0.02949 -0.12880 -0.02817 -0.10463 D24 D25 D26 D27 D28 1 -0.04865 0.05197 -0.02449 0.09712 0.16437 D29 D30 D31 D32 D33 1 -0.04909 0.08286 -0.00459 0.05876 -0.04138 D34 D35 D36 D37 D38 1 0.02197 -0.00819 0.05516 -0.03734 -0.01760 D39 D40 D41 D42 D43 1 0.00766 0.02740 0.12538 0.14512 0.11937 D44 D45 D46 D47 D48 1 -0.00108 0.00745 -0.01701 0.03233 0.00787 RFO step: Lambda0=7.982190545D-05 Lambda=-1.11410899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02058184 RMS(Int)= 0.00038681 Iteration 2 RMS(Cart)= 0.00038140 RMS(Int)= 0.00021327 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07619 0.00030 0.00000 0.00045 0.00045 2.07664 R2 3.95059 0.00101 0.00000 0.05086 0.05082 4.00141 R3 2.60210 0.00769 0.00000 0.00982 0.00997 2.61207 R4 2.07813 0.00097 0.00000 0.00212 0.00212 2.08025 R5 2.08008 -0.00016 0.00000 -0.00088 -0.00088 2.07920 R6 2.08061 -0.00008 0.00000 -0.00246 -0.00246 2.07816 R7 2.61181 0.00289 0.00000 0.00145 0.00131 2.61312 R8 4.37279 0.00168 0.00000 0.09558 0.09564 4.46843 R9 5.47424 0.00048 0.00000 0.02006 0.01995 5.49419 R10 2.07857 -0.00010 0.00000 0.00043 0.00043 2.07900 R11 2.07896 -0.00009 0.00000 -0.00092 -0.00092 2.07804 R12 4.02607 -0.00044 0.00000 -0.01872 -0.01881 4.00726 R13 4.45209 -0.00016 0.00000 0.02401 0.02425 4.47634 R14 2.07673 0.00039 0.00000 -0.00016 -0.00016 2.07658 R15 2.59431 0.00898 0.00000 0.01732 0.01720 2.61150 R16 2.07955 0.00039 0.00000 0.00005 0.00005 2.07960 R17 2.08327 0.00028 0.00000 -0.00117 -0.00117 2.08211 R18 2.64150 -0.00071 0.00000 -0.00087 -0.00084 2.64066 R19 2.08259 0.00015 0.00000 -0.00051 -0.00051 2.08208 A1 1.80187 -0.00085 0.00000 -0.02848 -0.02846 1.77341 A2 2.09045 0.00000 0.00000 0.00401 0.00294 2.09339 A3 2.00945 -0.00063 0.00000 -0.00595 -0.00583 2.00362 A4 1.76744 -0.00017 0.00000 -0.02817 -0.02828 1.73916 A5 2.09854 0.00100 0.00000 0.01635 0.01661 2.11516 A6 1.61093 -0.00051 0.00000 -0.03225 -0.03202 1.57890 A7 1.57355 0.00005 0.00000 0.00928 0.00934 1.58288 A8 1.91911 0.00057 0.00000 0.00100 0.00046 1.91956 A9 1.09871 0.00053 0.00000 -0.01963 -0.01963 1.07908 A10 2.00669 0.00008 0.00000 0.00481 0.00467 2.01135 A11 2.09435 -0.00023 0.00000 -0.00060 -0.00089 2.09346 A12 1.30231 -0.00069 0.00000 -0.01751 -0.01740 1.28491 A13 1.69105 -0.00029 0.00000 0.00033 0.00007 1.69112 A14 2.08858 0.00008 0.00000 0.00594 0.00614 2.09472 A15 2.05142 0.00004 0.00000 0.00178 0.00173 2.05315 A16 2.43424 0.00035 0.00000 -0.02073 -0.02079 2.41345 A17 1.73769 0.00057 0.00000 -0.00810 -0.00833 1.72936 A18 0.80308 0.00063 0.00000 -0.01188 -0.01181 0.79126 A19 2.09781 -0.00014 0.00000 -0.00247 -0.00254 2.09527 A20 2.08637 0.00060 0.00000 0.00780 0.00781 2.09418 A21 1.92417 -0.00017 0.00000 -0.00627 -0.00661 1.91756 A22 2.00945 -0.00018 0.00000 0.00215 0.00208 2.01153 A23 1.58155 -0.00040 0.00000 -0.00928 -0.00926 1.57228 A24 1.30666 -0.00028 0.00000 -0.01403 -0.01401 1.29265 A25 1.58894 -0.00011 0.00000 -0.00102 -0.00077 1.58817 A26 2.06592 0.00002 0.00000 -0.00476 -0.00473 2.06119 A27 1.79385 -0.00053 0.00000 -0.01836 -0.01852 1.77533 A28 1.71446 0.00058 0.00000 0.01566 0.01580 1.73026 A29 2.09700 -0.00024 0.00000 -0.00238 -0.00226 2.09474 A30 1.98811 0.00050 0.00000 0.01357 0.01351 2.00162 A31 2.13710 -0.00030 0.00000 -0.01869 -0.01897 2.11813 A32 2.08327 0.00079 0.00000 0.00499 0.00513 2.08840 A33 2.12445 -0.00094 0.00000 -0.00967 -0.01003 2.11443 A34 2.06289 0.00008 0.00000 0.00370 0.00387 2.06676 A35 2.11777 -0.00060 0.00000 -0.00303 -0.00308 2.11469 A36 2.08676 0.00074 0.00000 0.00179 0.00184 2.08860 A37 2.06556 -0.00016 0.00000 0.00101 0.00100 2.06656 A38 1.39495 0.00043 0.00000 -0.02239 -0.02267 1.37228 D1 -1.12569 0.00014 0.00000 0.01721 0.01770 -1.10799 D2 0.88149 0.00021 0.00000 0.02175 0.02203 0.90352 D3 3.00803 0.00046 0.00000 0.03243 0.03288 3.04092 D4 -2.81104 0.00022 0.00000 0.00005 0.00005 -2.81099 D5 2.98380 0.00055 0.00000 0.03620 0.03610 3.01990 D6 -1.29220 0.00062 0.00000 0.04073 0.04043 -1.25177 D7 0.83433 0.00087 0.00000 0.05141 0.05129 0.88562 D8 1.29845 0.00063 0.00000 0.01904 0.01845 1.31690 D9 -2.97492 0.00097 0.00000 0.02455 0.02474 -2.95018 D10 -0.00938 0.00083 0.00000 0.02313 0.02325 0.01388 D11 -1.01106 -0.00020 0.00000 -0.02866 -0.02834 -1.03941 D12 1.95448 -0.00034 0.00000 -0.03007 -0.02983 1.92465 D13 0.61806 0.00017 0.00000 -0.01019 -0.01019 0.60787 D14 -2.69958 0.00002 0.00000 -0.01160 -0.01167 -2.71125 D15 1.86598 -0.00071 0.00000 -0.06044 -0.06045 1.80553 D16 -1.73890 -0.00007 0.00000 -0.04164 -0.04157 -1.78047 D17 0.06526 -0.00002 0.00000 -0.04312 -0.04301 0.02225 D18 0.03329 -0.00034 0.00000 -0.01983 -0.01981 0.01348 D19 2.71160 0.00029 0.00000 -0.00103 -0.00093 2.71067 D20 -1.76742 0.00035 0.00000 -0.00251 -0.00237 -1.76979 D21 -2.63463 -0.00022 0.00000 -0.04522 -0.04534 -2.67997 D22 0.04368 0.00041 0.00000 -0.02643 -0.02646 0.01722 D23 1.84784 0.00047 0.00000 -0.02791 -0.02790 1.81994 D24 1.38907 -0.00084 0.00000 -0.04459 -0.04455 1.34452 D25 -2.21581 -0.00020 0.00000 -0.02579 -0.02567 -2.24148 D26 -0.41165 -0.00015 0.00000 -0.02727 -0.02711 -0.43875 D27 -1.65205 -0.00103 0.00000 -0.04027 -0.04026 -1.69231 D28 3.07666 -0.00068 0.00000 -0.00112 -0.00106 3.07560 D29 -0.71539 -0.00048 0.00000 -0.02526 -0.02501 -0.74040 D30 -2.14554 -0.00098 0.00000 -0.03665 -0.03679 -2.18233 D31 -3.10491 -0.00026 0.00000 0.02663 0.02663 -3.07828 D32 -0.94793 -0.00048 0.00000 0.02388 0.02386 -0.92407 D33 1.03695 0.00010 0.00000 0.03503 0.03503 1.07198 D34 -3.08925 -0.00011 0.00000 0.03228 0.03226 -3.05699 D35 -0.97281 0.00030 0.00000 0.03313 0.03316 -0.93965 D36 1.18416 0.00008 0.00000 0.03038 0.03040 1.21456 D37 -1.92234 0.00026 0.00000 0.00623 0.00623 -1.91610 D38 1.04640 -0.00018 0.00000 -0.00004 -0.00019 1.04621 D39 -0.00196 -0.00008 0.00000 -0.00640 -0.00648 -0.00844 D40 2.96677 -0.00052 0.00000 -0.01267 -0.01290 2.95387 D41 2.74903 -0.00010 0.00000 -0.02646 -0.02626 2.72277 D42 -0.56542 -0.00054 0.00000 -0.03274 -0.03268 -0.59810 D43 -2.23156 0.00022 0.00000 0.00661 0.00612 -2.22543 D44 1.27846 0.00037 0.00000 0.02827 0.02769 1.30614 D45 -0.03101 0.00084 0.00000 0.02989 0.03006 -0.00095 D46 -2.99862 0.00090 0.00000 0.03120 0.03143 -2.96719 D47 2.93967 0.00048 0.00000 0.02383 0.02385 2.96352 D48 -0.02795 0.00053 0.00000 0.02515 0.02523 -0.00272 Item Value Threshold Converged? Maximum Force 0.008979 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.071213 0.001800 NO RMS Displacement 0.020663 0.001200 NO Predicted change in Energy=-5.503636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465868 -0.138609 0.131769 2 1 0 -2.542663 0.080715 0.128599 3 6 0 -0.670342 1.619612 -0.739674 4 1 0 -1.200603 1.404498 -1.679428 5 1 0 -1.223245 2.241945 -0.021086 6 6 0 0.711447 1.581921 -0.702544 7 1 0 1.280935 1.349559 -1.614711 8 1 0 1.256904 2.161720 0.056101 9 6 0 1.359554 -0.239014 0.169747 10 1 0 2.449256 -0.099424 0.194102 11 6 0 0.630153 -0.192333 1.342596 12 1 0 1.147964 -0.022730 2.300238 13 6 0 -0.766234 -0.143267 1.323871 14 1 0 -1.296229 0.060584 2.268058 15 1 0 -1.107304 -0.704254 -0.741894 16 1 0 0.984090 -0.771067 -0.717379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098909 0.000000 3 C 2.117455 2.574430 0.000000 4 H 2.394156 2.611989 1.100267 0.000000 5 H 2.397763 2.536570 1.099713 1.857936 0.000000 6 C 2.897758 3.678811 1.382802 2.154464 2.154774 7 H 3.579073 4.389646 2.155481 2.482989 3.099501 8 H 3.565210 4.332730 2.154395 3.102384 2.482646 9 C 2.827460 3.915510 2.898623 3.560194 3.586422 10 H 3.915816 4.995598 3.682243 4.369595 4.360685 11 C 2.421217 3.408095 3.051276 3.877392 3.349690 12 H 3.398206 4.283392 3.904432 4.836372 4.017453 13 C 1.382250 2.152799 2.715723 3.406472 2.776149 14 H 2.152251 2.476143 3.445105 4.171078 3.162884 15 H 1.100822 1.853156 2.364592 2.309656 3.035308 16 H 2.668960 3.725479 2.907402 3.229784 3.799393 6 7 8 9 10 6 C 0.000000 7 H 1.100162 0.000000 8 H 1.099651 1.857900 0.000000 9 C 2.120552 2.390405 2.405613 0.000000 10 H 2.578929 2.595444 2.559983 1.098876 0.000000 11 C 2.708724 3.398031 2.754896 1.381948 2.153324 12 H 3.432514 4.150625 3.133662 2.151870 2.476904 13 C 3.044039 3.880037 3.318628 2.420773 3.408471 14 H 3.894830 4.835196 3.978192 3.397918 4.284338 15 H 2.921643 3.268584 3.800011 2.670753 3.727067 16 H 2.368777 2.321719 3.045314 1.100475 1.851652 11 12 13 14 15 11 C 0.000000 12 H 1.101804 0.000000 13 C 1.397375 2.152203 0.000000 14 H 2.152068 2.445824 1.101789 0.000000 15 H 2.761507 3.847763 2.167583 3.111347 0.000000 16 H 2.168802 3.113338 2.761243 3.847639 2.092604 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 0.362974 1.420116 0.508015 2 1 0 0.236095 2.501822 0.361675 3 6 0 -1.469116 0.670633 -0.243875 4 1 0 -2.020714 1.199975 0.547405 5 1 0 -1.331996 1.234837 -1.177813 6 6 0 -1.442877 -0.711819 -0.260595 7 1 0 -1.983503 -1.282440 0.509125 8 1 0 -1.268676 -1.246849 -1.205386 9 6 0 0.403642 -1.407039 0.516435 10 1 0 0.308567 -2.493218 0.379663 11 6 0 1.265580 -0.682170 -0.284443 12 1 0 1.860946 -1.200230 -1.053290 13 6 0 1.245882 0.715061 -0.288217 14 1 0 1.828615 1.245376 -1.058364 15 1 0 0.075861 1.052258 1.505039 16 1 0 0.098300 -1.040223 1.508029 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788961 3.8565664 2.4538528 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 125.0031888656 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= 9.156039 Diff= 0.482D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.502060 Diff=-0.565D+01 RMSDP= 0.647D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.087941 Diff=-0.414D+00 RMSDP= 0.308D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.023120 Diff=-0.648D-01 RMSDP= 0.478D-03. It= 5 PL= 0.631D-03 DiagD=F ESCF= 3.038403 Diff= 0.153D-01 RMSDP= 0.249D-03. It= 6 PL= 0.284D-03 DiagD=F ESCF= 3.038014 Diff=-0.390D-03 RMSDP= 0.253D-03. It= 7 PL= 0.720D-04 DiagD=F ESCF= 3.037740 Diff=-0.274D-03 RMSDP= 0.493D-04. It= 8 PL= 0.390D-04 DiagD=F ESCF= 3.037837 Diff= 0.970D-04 RMSDP= 0.369D-04. 3-point extrapolation. It= 9 PL= 0.229D-04 DiagD=F ESCF= 3.037830 Diff=-0.678D-05 RMSDP= 0.699D-04. It= 10 PL= 0.770D-04 DiagD=F ESCF= 3.037823 Diff=-0.676D-05 RMSDP= 0.470D-04. It= 11 PL= 0.290D-04 DiagD=F ESCF= 3.037836 Diff= 0.122D-04 RMSDP= 0.352D-04. It= 12 PL= 0.192D-04 DiagD=F ESCF= 3.037830 Diff=-0.614D-05 RMSDP= 0.733D-04. It= 13 PL= 0.329D-05 DiagD=F ESCF= 3.037813 Diff=-0.169D-04 RMSDP= 0.869D-05. 4-point extrapolation. It= 14 PL= 0.235D-05 DiagD=F ESCF= 3.037822 Diff= 0.929D-05 RMSDP= 0.659D-05. It= 15 PL= 0.383D-05 DiagD=F ESCF= 3.037822 Diff=-0.140D-06 RMSDP= 0.283D-04. It= 16 PL= 0.186D-05 DiagD=F ESCF= 3.037819 Diff=-0.279D-05 RMSDP= 0.391D-05. It= 17 PL= 0.115D-05 DiagD=F ESCF= 3.037821 Diff= 0.252D-05 RMSDP= 0.294D-05. 3-point extrapolation. It= 18 PL= 0.797D-06 DiagD=F ESCF= 3.037821 Diff=-0.430D-07 RMSDP= 0.726D-05. It= 19 PL= 0.310D-05 DiagD=F ESCF= 3.037821 Diff=-0.211D-07 RMSDP= 0.343D-05. It= 20 PL= 0.948D-06 DiagD=F ESCF= 3.037821 Diff= 0.417D-07 RMSDP= 0.259D-05. It= 21 PL= 0.670D-06 DiagD=F ESCF= 3.037821 Diff=-0.333D-07 RMSDP= 0.729D-05. It= 22 PL= 0.316D-06 DiagD=F ESCF= 3.037821 Diff=-0.153D-06 RMSDP= 0.199D-06. It= 23 PL= 0.177D-06 DiagD=F ESCF= 3.037821 Diff= 0.109D-06 RMSDP= 0.151D-06. It= 24 PL= 0.120D-06 DiagD=F ESCF= 3.037821 Diff=-0.110D-09 RMSDP= 0.286D-06. It= 25 PL= 0.290D-07 DiagD=F ESCF= 3.037821 Diff=-0.258D-09 RMSDP= 0.433D-07. Energy= 0.111640066040 NIter= 26. Dipole moment= -0.215107 -0.004947 0.049287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092014 -0.000098874 0.000149674 2 1 0.000007050 -0.000055756 -0.000076715 3 6 -0.000231077 0.000162025 0.000130709 4 1 -0.000010554 0.000040743 0.000008845 5 1 0.000028305 -0.000085204 0.000079420 6 6 0.000350758 -0.000029278 0.000045183 7 1 -0.000031234 -0.000188082 0.000025122 8 1 0.000009355 0.000080479 -0.000080152 9 6 0.000120278 0.000425928 0.000094957 10 1 -0.000012134 0.000072815 0.000059158 11 6 0.000008043 -0.000123568 -0.000248620 12 1 0.000008240 -0.000092247 0.000001853 13 6 -0.000116358 0.000056402 -0.000167966 14 1 -0.000014280 0.000104937 -0.000035567 15 1 -0.000100916 -0.000064270 0.000015770 16 1 -0.000107491 -0.000206052 -0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425928 RMS 0.000126170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000244565 RMS 0.000059763 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.08877 0.00081 0.00714 0.00937 0.01046 Eigenvalues --- 0.01292 0.01467 0.01647 0.02031 0.02132 Eigenvalues --- 0.02203 0.02378 0.02525 0.03228 0.03283 Eigenvalues --- 0.03746 0.04278 0.04538 0.04820 0.05363 Eigenvalues --- 0.05928 0.06233 0.06965 0.08174 0.10235 Eigenvalues --- 0.10297 0.11602 0.15256 0.28788 0.29262 Eigenvalues --- 0.30167 0.31125 0.31217 0.34188 0.36145 Eigenvalues --- 0.36956 0.37597 0.39405 0.40695 0.43196 Eigenvalues --- 0.55371 0.750901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00709 0.55685 -0.13117 -0.02895 -0.00205 R6 R7 R8 R9 R10 1 -0.00645 -0.18288 0.08990 -0.00951 -0.00064 R11 R12 R13 R14 R15 1 0.00052 0.49716 0.10065 0.00018 -0.14616 R16 R17 R18 R19 A1 1 -0.02901 0.00132 0.11546 0.00371 -0.00664 A2 A3 A4 A5 A6 1 0.02116 -0.00664 0.01636 0.06271 -0.05957 A7 A8 A9 A10 A11 1 -0.08015 0.00152 -0.04493 -0.02463 0.02252 A12 A13 A14 A15 A16 1 -0.06185 -0.01431 0.05735 -0.10829 -0.07601 A17 A18 A19 A20 A21 1 0.03024 -0.00246 0.05109 0.02420 -0.02823 A22 A23 A24 A25 A26 1 -0.03201 -0.02237 -0.01290 -0.05873 -0.08330 A27 A28 A29 A30 A31 1 -0.00664 0.06060 0.04078 -0.00922 0.01154 A32 A33 A34 A35 A36 1 0.02341 0.01307 -0.03303 0.03243 0.01792 A37 A38 D1 D2 D3 1 -0.04713 0.13446 0.00390 -0.02294 0.00490 D4 D5 D6 D7 D8 1 -0.01480 -0.02248 -0.04932 -0.02148 -0.04118 D9 D10 D11 D12 D13 1 0.02245 0.03889 0.03348 0.04991 -0.19179 D14 D15 D16 D17 D18 1 -0.17535 -0.05844 0.04426 -0.03667 0.00421 D19 D20 D21 D22 D23 1 0.10691 0.02598 -0.12944 -0.02674 -0.10768 D24 D25 D26 D27 D28 1 -0.04990 0.05280 -0.02814 0.10115 0.16833 D29 D30 D31 D32 D33 1 -0.03489 0.08579 0.00089 0.06396 -0.03863 D34 D35 D36 D37 D38 1 0.02444 -0.00559 0.05748 -0.03622 -0.01710 D39 D40 D41 D42 D43 1 0.01143 0.03056 0.13236 0.15148 0.12076 D44 D45 D46 D47 D48 1 -0.00492 0.00258 -0.01997 0.02706 0.00450 RFO step: Lambda0=1.070330982D-07 Lambda=-5.36534786D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02294687 RMS(Int)= 0.00035286 Iteration 2 RMS(Cart)= 0.00038779 RMS(Int)= 0.00014802 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07664 -0.00002 0.00000 -0.00053 -0.00053 2.07610 R2 4.00141 -0.00001 0.00000 0.00707 0.00707 4.00848 R3 2.61207 -0.00022 0.00000 -0.00430 -0.00424 2.60784 R4 2.08025 -0.00008 0.00000 -0.00077 -0.00065 2.07961 R5 2.07920 -0.00001 0.00000 -0.00039 -0.00039 2.07881 R6 2.07816 -0.00001 0.00000 -0.00045 -0.00045 2.07771 R7 2.61312 0.00024 0.00000 0.00071 0.00074 2.61386 R8 4.46843 0.00011 0.00000 0.01151 0.01147 4.47990 R9 5.49419 0.00003 0.00000 0.03341 0.03315 5.52735 R10 2.07900 0.00000 0.00000 0.00061 0.00061 2.07961 R11 2.07804 -0.00001 0.00000 0.00036 0.00036 2.07840 R12 4.00726 -0.00020 0.00000 -0.01492 -0.01487 3.99240 R13 4.47634 0.00001 0.00000 -0.00967 -0.00960 4.46674 R14 2.07658 0.00000 0.00000 -0.00002 -0.00002 2.07656 R15 2.61150 -0.00017 0.00000 -0.00263 -0.00258 2.60892 R16 2.07960 0.00012 0.00000 0.00109 0.00115 2.08075 R17 2.08211 -0.00001 0.00000 0.00001 0.00001 2.08212 R18 2.64066 0.00007 0.00000 0.00058 0.00069 2.64134 R19 2.08208 0.00000 0.00000 0.00012 0.00012 2.08220 A1 1.77341 0.00002 0.00000 0.00442 0.00456 1.77797 A2 2.09339 0.00004 0.00000 0.00242 0.00247 2.09586 A3 2.00362 -0.00005 0.00000 0.00023 0.00010 2.00371 A4 1.73916 -0.00010 0.00000 -0.01238 -0.01256 1.72661 A5 2.11516 0.00001 0.00000 -0.00045 -0.00035 2.11481 A6 1.57890 -0.00004 0.00000 -0.01151 -0.01137 1.56753 A7 1.58288 0.00000 0.00000 0.00589 0.00637 1.58925 A8 1.91956 0.00003 0.00000 -0.00236 -0.00298 1.91659 A9 1.07908 0.00001 0.00000 -0.00597 -0.00578 1.07330 A10 2.01135 0.00001 0.00000 0.00116 0.00125 2.01261 A11 2.09346 0.00002 0.00000 0.00252 0.00259 2.09605 A12 1.28491 -0.00002 0.00000 0.00717 0.00748 1.29240 A13 1.69112 0.00000 0.00000 0.02904 0.02897 1.72009 A14 2.09472 -0.00003 0.00000 -0.00021 -0.00038 2.09434 A15 2.05315 -0.00003 0.00000 0.00984 0.00982 2.06296 A16 2.41345 -0.00002 0.00000 -0.02854 -0.02856 2.38489 A17 1.72936 0.00004 0.00000 -0.02126 -0.02151 1.70784 A18 0.79126 0.00004 0.00000 -0.00665 -0.00642 0.78484 A19 2.09527 0.00003 0.00000 -0.00378 -0.00369 2.09157 A20 2.09418 -0.00002 0.00000 -0.00125 -0.00134 2.09284 A21 1.91756 -0.00004 0.00000 0.00358 0.00316 1.92072 A22 2.01153 0.00001 0.00000 0.00097 0.00094 2.01247 A23 1.57228 -0.00002 0.00000 0.00745 0.00755 1.57983 A24 1.29265 -0.00003 0.00000 -0.01016 -0.00998 1.28268 A25 1.58817 0.00003 0.00000 -0.00120 -0.00091 1.58725 A26 2.06119 0.00006 0.00000 -0.00396 -0.00413 2.05706 A27 1.77533 -0.00004 0.00000 -0.00204 -0.00187 1.77346 A28 1.73026 -0.00001 0.00000 0.00952 0.00930 1.73957 A29 2.09474 0.00004 0.00000 -0.00098 -0.00095 2.09379 A30 2.00162 0.00006 0.00000 0.00226 0.00202 2.00364 A31 2.11813 -0.00011 0.00000 -0.00509 -0.00490 2.11323 A32 2.08840 -0.00005 0.00000 -0.00051 -0.00048 2.08792 A33 2.11443 0.00006 0.00000 0.00089 0.00085 2.11527 A34 2.06676 -0.00002 0.00000 -0.00008 -0.00008 2.06668 A35 2.11469 0.00006 0.00000 0.00021 0.00018 2.11488 A36 2.08860 -0.00006 0.00000 -0.00087 -0.00087 2.08773 A37 2.06656 0.00000 0.00000 0.00008 0.00008 2.06664 A38 1.37228 -0.00006 0.00000 -0.01838 -0.01857 1.35371 D1 -1.10799 0.00003 0.00000 0.04337 0.04337 -1.06462 D2 0.90352 0.00004 0.00000 0.04443 0.04448 0.94800 D3 3.04092 0.00002 0.00000 0.04620 0.04612 3.08703 D4 -2.81099 0.00000 0.00000 0.00380 0.00371 -2.80729 D5 3.01990 0.00002 0.00000 0.04371 0.04369 3.06359 D6 -1.25177 0.00003 0.00000 0.04476 0.04480 -1.20698 D7 0.88562 0.00001 0.00000 0.04653 0.04644 0.93206 D8 1.31690 -0.00001 0.00000 0.00413 0.00402 1.32092 D9 -2.95018 -0.00001 0.00000 -0.00458 -0.00448 -2.95466 D10 0.01388 -0.00001 0.00000 -0.00843 -0.00841 0.00547 D11 -1.03941 -0.00003 0.00000 -0.00658 -0.00642 -1.04583 D12 1.92465 -0.00003 0.00000 -0.01042 -0.01035 1.91430 D13 0.60787 0.00001 0.00000 -0.01078 -0.01076 0.59712 D14 -2.71125 0.00000 0.00000 -0.01462 -0.01469 -2.72594 D15 1.80553 -0.00008 0.00000 -0.04401 -0.04421 1.76132 D16 -1.78047 -0.00004 0.00000 -0.05418 -0.05428 -1.83476 D17 0.02225 -0.00004 0.00000 -0.05390 -0.05398 -0.03172 D18 0.01348 -0.00006 0.00000 -0.02920 -0.02921 -0.01573 D19 2.71067 -0.00002 0.00000 -0.03937 -0.03929 2.67138 D20 -1.76979 -0.00001 0.00000 -0.03910 -0.03898 -1.80877 D21 -2.67997 -0.00007 0.00000 -0.03829 -0.03839 -2.71836 D22 0.01722 -0.00003 0.00000 -0.04846 -0.04847 -0.03125 D23 1.81994 -0.00003 0.00000 -0.04818 -0.04816 1.77179 D24 1.34452 -0.00006 0.00000 -0.03264 -0.03255 1.31197 D25 -2.24148 -0.00002 0.00000 -0.04281 -0.04263 -2.28411 D26 -0.43875 -0.00001 0.00000 -0.04254 -0.04232 -0.48108 D27 -1.69231 -0.00008 0.00000 -0.01732 -0.01733 -1.70964 D28 3.07560 -0.00003 0.00000 0.01252 0.01269 3.08829 D29 -0.74040 -0.00002 0.00000 0.02606 0.02567 -0.71473 D30 -2.18233 -0.00004 0.00000 -0.01672 -0.01676 -2.19908 D31 -3.07828 0.00005 0.00000 0.04423 0.04434 -3.03394 D32 -0.92407 0.00008 0.00000 0.04588 0.04601 -0.87806 D33 1.07198 0.00004 0.00000 0.04433 0.04436 1.11634 D34 -3.05699 0.00007 0.00000 0.04598 0.04603 -3.01097 D35 -0.93965 0.00004 0.00000 0.04323 0.04327 -0.89638 D36 1.21456 0.00006 0.00000 0.04488 0.04494 1.25950 D37 -1.91610 0.00002 0.00000 -0.00673 -0.00685 -1.92296 D38 1.04621 0.00000 0.00000 -0.00477 -0.00499 1.04122 D39 -0.00844 -0.00003 0.00000 -0.00320 -0.00325 -0.01169 D40 2.95387 -0.00004 0.00000 -0.00125 -0.00139 2.95248 D41 2.72277 -0.00004 0.00000 -0.01356 -0.01353 2.70924 D42 -0.59810 -0.00005 0.00000 -0.01160 -0.01167 -0.60977 D43 -2.22543 -0.00004 0.00000 -0.00474 -0.00476 -2.23020 D44 1.30614 -0.00002 0.00000 0.00570 0.00558 1.31172 D45 -0.00095 0.00008 0.00000 -0.00035 -0.00039 -0.00134 D46 -2.96719 0.00008 0.00000 0.00354 0.00359 -2.96360 D47 2.96352 0.00006 0.00000 0.00154 0.00142 2.96494 D48 -0.00272 0.00007 0.00000 0.00543 0.00539 0.00268 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.088744 0.001800 NO RMS Displacement 0.022975 0.001200 NO Predicted change in Energy=-2.835521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464013 -0.147716 0.121076 2 1 0 -2.542795 0.059749 0.108060 3 6 0 -0.667772 1.629325 -0.720113 4 1 0 -1.226062 1.435947 -1.648042 5 1 0 -1.193691 2.242314 0.025875 6 6 0 0.714195 1.571103 -0.717202 7 1 0 1.253443 1.316239 -1.642035 8 1 0 1.286466 2.161636 0.013160 9 6 0 1.361390 -0.229272 0.179024 10 1 0 2.449656 -0.080799 0.212806 11 6 0 0.623079 -0.186470 1.344817 12 1 0 1.132747 -0.014126 2.306338 13 6 0 -0.773804 -0.146931 1.316080 14 1 0 -1.311899 0.057625 2.255596 15 1 0 -1.090134 -0.703188 -0.752264 16 1 0 0.997011 -0.775582 -0.704810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098627 0.000000 3 C 2.121196 2.581695 0.000000 4 H 2.386291 2.590676 1.100061 0.000000 5 H 2.407152 2.567183 1.099475 1.858299 0.000000 6 C 2.898558 3.684187 1.383196 2.156229 2.154696 7 H 3.554757 4.364977 2.153841 2.482400 3.102903 8 H 3.593034 4.369231 2.154087 3.098228 2.481502 9 C 2.827174 3.915512 2.894880 3.578552 3.558178 10 H 3.915316 4.995528 3.676033 4.390237 4.325017 11 C 2.419711 3.407779 3.037654 3.874115 3.307454 12 H 3.396525 4.283397 3.886155 4.827402 3.962871 13 C 1.380009 2.152059 2.704146 3.390583 2.747622 14 H 2.149763 2.475282 3.426366 4.140716 3.123859 15 H 1.100481 1.852689 2.370662 2.323100 3.048313 16 H 2.670758 3.726764 2.924947 3.274538 3.800102 6 7 8 9 10 6 C 0.000000 7 H 1.100482 0.000000 8 H 1.099842 1.858886 0.000000 9 C 2.112684 2.390924 2.397825 0.000000 10 H 2.570121 2.612102 2.534045 1.098867 0.000000 11 C 2.710957 3.402467 2.779747 1.380583 2.151510 12 H 3.439467 4.168224 3.164844 2.150356 2.474181 13 C 3.049593 3.873118 3.357350 2.420482 3.407680 14 H 3.902974 4.832869 4.025778 3.397196 4.282692 15 H 2.903314 3.219027 3.800174 2.664932 3.721403 16 H 2.363699 2.306483 3.037518 1.101085 1.853354 11 12 13 14 15 11 C 0.000000 12 H 1.101810 0.000000 13 C 1.397739 2.152484 0.000000 14 H 2.152497 2.446225 1.101853 0.000000 15 H 2.756782 3.843313 2.165071 3.110505 0.000000 16 H 2.165144 3.108899 2.759526 3.845687 2.088940 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 -0.431898 -1.399127 0.517680 2 1 0 -0.359359 -2.487180 0.384034 3 6 0 1.426014 -0.738661 -0.264255 4 1 0 1.953207 -1.325452 0.502477 5 1 0 1.237432 -1.264297 -1.211350 6 6 0 1.480543 0.643234 -0.239270 7 1 0 2.040380 1.154791 0.558196 8 1 0 1.364434 1.213647 -1.172437 9 6 0 -0.334504 1.426346 0.506234 10 1 0 -0.186670 2.505303 0.359583 11 6 0 -1.228274 0.738310 -0.289877 12 1 0 -1.797822 1.279213 -1.062551 13 6 0 -1.276877 -0.658569 -0.283573 14 1 0 -1.880856 -1.165584 -1.053135 15 1 0 -0.120604 -1.033853 1.507997 16 1 0 -0.060159 1.054210 1.505553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789489 3.8666939 2.4583248 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 125.0720454876 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= 100.769835 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.943312 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 6.003589 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.627D-02 DiagD=F ESCF= -0.959975 Diff=-0.696D+01 RMSDP= 0.717D-02. It= 5 PL= 0.504D-02 DiagD=F ESCF= 3.115102 Diff= 0.408D+01 RMSDP= 0.336D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050950 Diff=-0.642D-01 RMSDP= 0.175D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.037506 Diff=-0.134D-01 RMSDP= 0.552D-03. It= 8 PL= 0.184D-03 DiagD=F ESCF= 3.039826 Diff= 0.232D-02 RMSDP= 0.373D-03. It= 9 PL= 0.123D-03 DiagD=F ESCF= 3.039178 Diff=-0.648D-03 RMSDP= 0.671D-03. It= 10 PL= 0.694D-04 DiagD=F ESCF= 3.037752 Diff=-0.143D-02 RMSDP= 0.130D-03. It= 11 PL= 0.297D-04 DiagD=F ESCF= 3.038446 Diff= 0.694D-03 RMSDP= 0.706D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.038422 Diff=-0.241D-04 RMSDP= 0.114D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.038379 Diff=-0.430D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.595D-05 DiagD=F ESCF= 3.038396 Diff= 0.172D-04 RMSDP= 0.162D-04. It= 15 PL= 0.674D-05 DiagD=F ESCF= 3.038397 Diff= 0.404D-06 RMSDP= 0.634D-04. It= 16 PL= 0.302D-05 DiagD=F ESCF= 3.038383 Diff=-0.134D-04 RMSDP= 0.378D-05. It= 17 PL= 0.627D-05 DiagD=F ESCF= 3.038394 Diff= 0.105D-04 RMSDP= 0.600D-05. It= 18 PL= 0.219D-05 DiagD=F ESCF= 3.038394 Diff=-0.158D-06 RMSDP= 0.738D-05. It= 19 PL= 0.991D-06 DiagD=F ESCF= 3.038393 Diff=-0.189D-06 RMSDP= 0.245D-05. It= 20 PL= 0.606D-06 DiagD=F ESCF= 3.038393 Diff= 0.424D-07 RMSDP= 0.157D-05. 3-point extrapolation. It= 21 PL= 0.414D-06 DiagD=F ESCF= 3.038393 Diff=-0.117D-07 RMSDP= 0.343D-05. It= 22 PL= 0.163D-05 DiagD=F ESCF= 3.038393 Diff=-0.918D-08 RMSDP= 0.170D-05. It= 23 PL= 0.628D-06 DiagD=F ESCF= 3.038393 Diff= 0.177D-07 RMSDP= 0.149D-05. It= 24 PL= 0.392D-06 DiagD=F ESCF= 3.038393 Diff=-0.102D-07 RMSDP= 0.334D-05. It= 25 PL= 0.300D-06 DiagD=F ESCF= 3.038393 Diff=-0.330D-07 RMSDP= 0.395D-06. It= 26 PL= 0.165D-06 DiagD=F ESCF= 3.038393 Diff= 0.207D-07 RMSDP= 0.162D-06. It= 27 PL= 0.476D-07 DiagD=F ESCF= 3.038393 Diff=-0.132D-09 RMSDP= 0.177D-06. It= 28 PL= 0.389D-07 DiagD=F ESCF= 3.038393 Diff=-0.128D-09 RMSDP= 0.660D-07. Energy= 0.111661089558 NIter= 29. Dipole moment= 0.215065 -0.009141 0.050317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717277 0.000204932 -0.001682454 2 1 -0.000107623 0.000138353 -0.000068374 3 6 -0.000377895 -0.000457099 0.000013735 4 1 0.000041811 -0.000045960 -0.000063432 5 1 -0.000027980 0.000256242 -0.000147450 6 6 -0.000001537 0.000424763 -0.000174516 7 1 0.000070329 0.000227506 0.000074605 8 1 0.000064706 -0.000307603 0.000088965 9 6 0.000814404 -0.000313350 -0.001675969 10 1 0.000101918 -0.000030283 -0.000129457 11 6 -0.001105546 0.000021134 0.001932254 12 1 -0.000078342 0.000099458 0.000094469 13 6 0.001192787 0.000111053 0.002003228 14 1 0.000071505 -0.000148582 0.000153531 15 1 -0.000191091 -0.000163945 -0.000326564 16 1 0.000249831 -0.000016618 -0.000092572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002003228 RMS 0.000621994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002320964 RMS 0.000329010 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 12 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.08900 0.00174 0.00752 0.00950 0.01048 Eigenvalues --- 0.01288 0.01507 0.01644 0.02032 0.02090 Eigenvalues --- 0.02210 0.02374 0.02529 0.03240 0.03284 Eigenvalues --- 0.03751 0.04302 0.04537 0.04822 0.05342 Eigenvalues --- 0.05920 0.06265 0.06957 0.08148 0.10235 Eigenvalues --- 0.10290 0.11543 0.15250 0.28787 0.29266 Eigenvalues --- 0.30127 0.31124 0.31214 0.34194 0.36185 Eigenvalues --- 0.36955 0.37587 0.39727 0.40698 0.44006 Eigenvalues --- 0.55632 0.751781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00731 0.54330 -0.12767 -0.02869 -0.00143 R6 R7 R8 R9 R10 1 -0.00626 -0.18204 0.09102 0.00557 -0.00118 R11 R12 R13 R14 R15 1 -0.00028 0.51276 0.12514 0.00017 -0.14685 R16 R17 R18 R19 A1 1 -0.02918 0.00143 0.11520 0.00351 -0.01216 A2 A3 A4 A5 A6 1 0.01935 -0.00565 0.02085 0.06029 -0.05777 A7 A8 A9 A10 A11 1 -0.07971 0.00273 -0.04395 -0.02548 0.01819 A12 A13 A14 A15 A16 1 -0.06457 -0.02061 0.05987 -0.10689 -0.06721 A17 A18 A19 A20 A21 1 0.03335 -0.00111 0.05248 0.02657 -0.03084 A22 A23 A24 A25 A26 1 -0.02963 -0.02937 -0.01687 -0.06080 -0.08835 A27 A28 A29 A30 A31 1 -0.00891 0.05520 0.04084 -0.00934 0.01362 A32 A33 A34 A35 A36 1 0.02287 0.01304 -0.03248 0.03270 0.01771 A37 A38 D1 D2 D3 1 -0.04705 0.13151 -0.00461 -0.03159 -0.00050 D4 D5 D6 D7 D8 1 -0.01722 -0.02880 -0.05578 -0.02470 -0.04142 D9 D10 D11 D12 D13 1 0.02555 0.04238 0.03191 0.04874 -0.18365 D14 D15 D16 D17 D18 1 -0.16682 -0.05874 0.05649 -0.02755 0.00305 D19 D20 D21 D22 D23 1 0.11828 0.03424 -0.12705 -0.01181 -0.09585 D24 D25 D26 D27 D28 1 -0.05284 0.06239 -0.02164 0.10499 0.16889 D29 D30 D31 D32 D33 1 -0.03377 0.08870 -0.00074 0.06001 -0.03776 D34 D35 D36 D37 D38 1 0.02299 -0.00638 0.05437 -0.03773 -0.01834 D39 D40 D41 D42 D43 1 0.00425 0.02364 0.12675 0.14614 0.12467 D44 D45 D46 D47 D48 1 -0.00299 0.00198 -0.02109 0.02655 0.00349 RFO step: Lambda0=4.420303738D-06 Lambda=-6.72238762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01280989 RMS(Int)= 0.00010882 Iteration 2 RMS(Cart)= 0.00011987 RMS(Int)= 0.00004506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07610 0.00013 0.00000 0.00047 0.00047 2.07657 R2 4.00848 -0.00003 0.00000 -0.00335 -0.00335 4.00513 R3 2.60784 0.00232 0.00000 0.00374 0.00376 2.61160 R4 2.07961 0.00029 0.00000 0.00046 0.00050 2.08011 R5 2.07881 0.00004 0.00000 0.00028 0.00028 2.07909 R6 2.07771 0.00006 0.00000 0.00027 0.00027 2.07798 R7 2.61386 0.00027 0.00000 -0.00074 -0.00073 2.61313 R8 4.47990 -0.00004 0.00000 -0.00389 -0.00390 4.47600 R9 5.52735 0.00023 0.00000 -0.01411 -0.01418 5.51317 R10 2.07961 -0.00008 0.00000 -0.00052 -0.00052 2.07909 R11 2.07840 -0.00007 0.00000 -0.00040 -0.00040 2.07800 R12 3.99240 0.00024 0.00000 0.01219 0.01221 4.00460 R13 4.46674 -0.00005 0.00000 0.00898 0.00900 4.47574 R14 2.07656 0.00009 0.00000 0.00002 0.00002 2.07658 R15 2.60892 0.00215 0.00000 0.00256 0.00257 2.61150 R16 2.08075 0.00005 0.00000 -0.00071 -0.00069 2.08006 R17 2.08212 0.00006 0.00000 0.00001 0.00001 2.08213 R18 2.64134 -0.00037 0.00000 -0.00060 -0.00057 2.64077 R19 2.08220 0.00007 0.00000 -0.00005 -0.00005 2.08215 A1 1.77797 -0.00009 0.00000 -0.00409 -0.00404 1.77393 A2 2.09586 -0.00004 0.00000 -0.00155 -0.00153 2.09433 A3 2.00371 -0.00016 0.00000 -0.00097 -0.00101 2.00271 A4 1.72661 0.00014 0.00000 0.00731 0.00725 1.73386 A5 2.11481 0.00021 0.00000 0.00139 0.00141 2.11622 A6 1.56753 0.00004 0.00000 0.00621 0.00625 1.57378 A7 1.58925 -0.00005 0.00000 -0.00350 -0.00335 1.58590 A8 1.91659 0.00011 0.00000 0.00197 0.00179 1.91838 A9 1.07330 0.00020 0.00000 0.00288 0.00293 1.07623 A10 2.01261 -0.00001 0.00000 -0.00075 -0.00072 2.01188 A11 2.09605 -0.00007 0.00000 -0.00169 -0.00167 2.09438 A12 1.29240 -0.00009 0.00000 -0.00480 -0.00470 1.28770 A13 1.72009 0.00000 0.00000 -0.01585 -0.01588 1.70421 A14 2.09434 0.00003 0.00000 0.00042 0.00037 2.09471 A15 2.06296 0.00001 0.00000 -0.00551 -0.00553 2.05743 A16 2.38489 0.00012 0.00000 0.01576 0.01575 2.40065 A17 1.70784 0.00013 0.00000 0.01268 0.01261 1.72045 A18 0.78484 0.00022 0.00000 0.00406 0.00412 0.78897 A19 2.09157 -0.00006 0.00000 0.00260 0.00262 2.09420 A20 2.09284 0.00016 0.00000 0.00185 0.00182 2.09466 A21 1.92072 0.00009 0.00000 -0.00144 -0.00157 1.91915 A22 2.01247 -0.00008 0.00000 -0.00081 -0.00083 2.01164 A23 1.57983 0.00000 0.00000 -0.00527 -0.00523 1.57460 A24 1.28268 -0.00001 0.00000 0.00460 0.00465 1.28733 A25 1.58725 -0.00015 0.00000 -0.00201 -0.00192 1.58533 A26 2.05706 -0.00014 0.00000 -0.00047 -0.00052 2.05654 A27 1.77346 0.00003 0.00000 0.00024 0.00029 1.77375 A28 1.73957 0.00008 0.00000 -0.00514 -0.00520 1.73437 A29 2.09379 -0.00008 0.00000 0.00067 0.00068 2.09447 A30 2.00364 -0.00008 0.00000 -0.00097 -0.00104 2.00260 A31 2.11323 0.00017 0.00000 0.00270 0.00276 2.11599 A32 2.08792 0.00021 0.00000 0.00048 0.00049 2.08840 A33 2.11527 -0.00019 0.00000 -0.00048 -0.00050 2.11478 A34 2.06668 -0.00004 0.00000 -0.00027 -0.00027 2.06641 A35 2.11488 -0.00020 0.00000 0.00008 0.00007 2.11495 A36 2.08773 0.00025 0.00000 0.00054 0.00055 2.08827 A37 2.06664 -0.00006 0.00000 -0.00024 -0.00024 2.06640 A38 1.35371 0.00017 0.00000 0.01022 0.01016 1.36386 D1 -1.06462 -0.00002 0.00000 -0.02466 -0.02466 -1.08928 D2 0.94800 -0.00003 0.00000 -0.02531 -0.02529 0.92271 D3 3.08703 0.00001 0.00000 -0.02589 -0.02592 3.06112 D4 -2.80729 0.00002 0.00000 -0.00284 -0.00287 -2.81016 D5 3.06359 0.00000 0.00000 -0.02426 -0.02427 3.03932 D6 -1.20698 -0.00001 0.00000 -0.02491 -0.02490 -1.23188 D7 0.93206 0.00003 0.00000 -0.02549 -0.02552 0.90654 D8 1.32092 0.00004 0.00000 -0.00245 -0.00248 1.31844 D9 -2.95466 0.00011 0.00000 0.00334 0.00337 -2.95129 D10 0.00547 0.00008 0.00000 0.00581 0.00581 0.01128 D11 -1.04583 0.00009 0.00000 0.00270 0.00275 -1.04308 D12 1.91430 0.00005 0.00000 0.00517 0.00519 1.91949 D13 0.59712 0.00012 0.00000 0.00678 0.00679 0.60391 D14 -2.72594 0.00009 0.00000 0.00925 0.00923 -2.71671 D15 1.76132 0.00011 0.00000 0.02337 0.02330 1.78462 D16 -1.83476 0.00012 0.00000 0.03223 0.03219 -1.80257 D17 -0.03172 0.00007 0.00000 0.02965 0.02962 -0.00210 D18 -0.01573 0.00002 0.00000 0.01509 0.01509 -0.00064 D19 2.67138 0.00003 0.00000 0.02395 0.02397 2.69536 D20 -1.80877 -0.00001 0.00000 0.02137 0.02141 -1.78736 D21 -2.71836 0.00014 0.00000 0.02051 0.02048 -2.69788 D22 -0.03125 0.00015 0.00000 0.02936 0.02936 -0.00188 D23 1.77179 0.00011 0.00000 0.02679 0.02680 1.79859 D24 1.31197 -0.00001 0.00000 0.01668 0.01671 1.32868 D25 -2.28411 0.00000 0.00000 0.02554 0.02560 -2.25851 D26 -0.48108 -0.00004 0.00000 0.02296 0.02303 -0.45804 D27 -1.70964 0.00001 0.00000 0.00972 0.00971 -1.69993 D28 3.08829 -0.00008 0.00000 -0.00687 -0.00682 3.08147 D29 -0.71473 0.00009 0.00000 -0.01359 -0.01371 -0.72844 D30 -2.19908 -0.00005 0.00000 0.00908 0.00906 -2.19002 D31 -3.03394 -0.00015 0.00000 -0.02408 -0.02404 -3.05798 D32 -0.87806 -0.00020 0.00000 -0.02511 -0.02507 -0.90313 D33 1.11634 -0.00011 0.00000 -0.02427 -0.02426 1.09208 D34 -3.01097 -0.00015 0.00000 -0.02531 -0.02529 -3.03625 D35 -0.89638 -0.00003 0.00000 -0.02331 -0.02330 -0.91968 D36 1.25950 -0.00007 0.00000 -0.02435 -0.02433 1.23517 D37 -1.92296 -0.00004 0.00000 0.00365 0.00361 -1.91935 D38 1.04122 -0.00013 0.00000 0.00185 0.00178 1.04300 D39 -0.01169 0.00003 0.00000 0.00074 0.00073 -0.01097 D40 2.95248 -0.00007 0.00000 -0.00106 -0.00110 2.95138 D41 2.70924 0.00006 0.00000 0.00718 0.00719 2.71643 D42 -0.60977 -0.00004 0.00000 0.00538 0.00536 -0.60441 D43 -2.23020 0.00005 0.00000 0.00368 0.00368 -2.22652 D44 1.31172 0.00003 0.00000 -0.00276 -0.00279 1.30892 D45 -0.00134 0.00001 0.00000 0.00083 0.00082 -0.00052 D46 -2.96360 0.00001 0.00000 -0.00169 -0.00167 -2.96527 D47 2.96494 -0.00006 0.00000 -0.00087 -0.00091 2.96403 D48 0.00268 -0.00006 0.00000 -0.00339 -0.00340 -0.00072 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.049878 0.001800 NO RMS Displacement 0.012807 0.001200 NO Predicted change in Energy=-3.196648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464987 -0.142775 0.126752 2 1 0 -2.542534 0.072549 0.119202 3 6 0 -0.669794 1.624504 -0.731361 4 1 0 -1.212596 1.418861 -1.665992 5 1 0 -1.210900 2.242755 -0.000519 6 6 0 0.712066 1.578066 -0.709810 7 1 0 1.268496 1.334868 -1.627251 8 1 0 1.270446 2.160785 0.037075 9 6 0 1.361210 -0.235180 0.174226 10 1 0 2.450127 -0.090324 0.202703 11 6 0 0.627282 -0.190462 1.344321 12 1 0 1.141035 -0.019531 2.303923 13 6 0 -0.769223 -0.145105 1.320830 14 1 0 -1.302778 0.059156 2.262962 15 1 0 -1.101197 -0.704421 -0.747236 16 1 0 0.991164 -0.773891 -0.711459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098876 0.000000 3 C 2.119426 2.576659 0.000000 4 H 2.390887 2.601578 1.100208 0.000000 5 H 2.402397 2.548995 1.099618 1.858118 0.000000 6 C 2.898395 3.680524 1.382808 2.154983 2.154693 7 H 3.568177 4.378069 2.154872 2.482816 3.101277 8 H 3.577294 4.348136 2.154675 3.101030 2.482984 9 C 2.828106 3.916241 2.898877 3.570257 3.575814 10 H 3.916202 4.996014 3.680627 4.380092 4.345995 11 C 2.421226 3.408492 3.047123 3.877764 3.332874 12 H 3.398031 4.283708 3.898063 4.834126 3.994995 13 C 1.381997 2.153117 2.711621 3.400540 2.764583 14 H 2.151855 2.476465 3.437580 4.158559 3.146410 15 H 1.100747 1.852525 2.368597 2.316215 3.042280 16 H 2.670877 3.727395 2.917443 3.252054 3.801930 6 7 8 9 10 6 C 0.000000 7 H 1.100207 0.000000 8 H 1.099631 1.857989 0.000000 9 C 2.119144 2.391436 2.401603 0.000000 10 H 2.576250 2.603105 2.546875 1.098879 0.000000 11 C 2.711888 3.401180 2.766029 1.381945 2.153157 12 H 3.437866 4.159900 3.147876 2.151881 2.476663 13 C 3.047463 3.877344 3.335477 2.421065 3.408434 14 H 3.899239 4.834527 3.999113 3.397983 4.283843 15 H 2.915317 3.247857 3.801216 2.670717 3.727117 16 H 2.368460 2.315697 3.041484 1.100718 1.852439 11 12 13 14 15 11 C 0.000000 12 H 1.101815 0.000000 13 C 1.397438 2.152051 0.000000 14 H 2.152055 2.445422 1.101825 0.000000 15 H 2.761594 3.847889 2.167933 3.112069 0.000000 16 H 2.167724 3.111920 2.761255 3.847508 2.093820 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 -0.383753 -1.413863 0.512655 2 1 0 -0.272529 -2.497890 0.371088 3 6 0 1.455887 -0.691705 -0.252966 4 1 0 2.000970 -1.242950 0.527721 5 1 0 1.299340 -1.240613 -1.192835 6 6 0 1.456412 0.691102 -0.251288 7 1 0 2.001468 1.239863 0.531164 8 1 0 1.302045 1.242369 -1.190151 9 6 0 -0.383524 1.414243 0.511911 10 1 0 -0.271609 2.498124 0.369741 11 6 0 -1.255231 0.698851 -0.286909 12 1 0 -1.842984 1.222625 -1.057755 13 6 0 -1.255520 -0.698587 -0.286293 14 1 0 -1.844054 -1.222796 -1.056261 15 1 0 -0.088635 -1.046401 1.507401 16 1 0 -0.089637 1.047419 1.507226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772545 3.8574540 2.4539781 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 125.0019256589 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= 8.825485 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.434943 Diff=-0.539D+01 RMSDP= 0.589D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072591 Diff=-0.362D+00 RMSDP= 0.250D-02. It= 4 PL= 0.141D-02 DiagD=F ESCF= 3.025656 Diff=-0.469D-01 RMSDP= 0.283D-03. It= 5 PL= 0.570D-03 DiagD=F ESCF= 3.037771 Diff= 0.121D-01 RMSDP= 0.155D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.037627 Diff=-0.143D-03 RMSDP= 0.176D-03. It= 7 PL= 0.673D-04 DiagD=F ESCF= 3.037504 Diff=-0.124D-03 RMSDP= 0.471D-04. It= 8 PL= 0.380D-04 DiagD=F ESCF= 3.037538 Diff= 0.344D-04 RMSDP= 0.355D-04. 3-point extrapolation. It= 9 PL= 0.229D-04 DiagD=F ESCF= 3.037532 Diff=-0.625D-05 RMSDP= 0.692D-04. It= 10 PL= 0.753D-04 DiagD=F ESCF= 3.037526 Diff=-0.581D-05 RMSDP= 0.448D-04. It= 11 PL= 0.281D-04 DiagD=F ESCF= 3.037537 Diff= 0.106D-04 RMSDP= 0.337D-04. It= 12 PL= 0.178D-04 DiagD=F ESCF= 3.037531 Diff=-0.562D-05 RMSDP= 0.725D-04. 3-point extrapolation. It= 13 PL= 0.298D-05 DiagD=F ESCF= 3.037515 Diff=-0.164D-04 RMSDP= 0.785D-05. It= 14 PL= 0.226D-05 DiagD=F ESCF= 3.037525 Diff= 0.104D-04 RMSDP= 0.575D-05. It= 15 PL= 0.145D-05 DiagD=F ESCF= 3.037524 Diff=-0.131D-05 RMSDP= 0.124D-04. It= 16 PL= 0.734D-06 DiagD=F ESCF= 3.037523 Diff=-0.479D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.477D-06 DiagD=F ESCF= 3.037524 Diff= 0.271D-06 RMSDP= 0.102D-05. It= 18 PL= 0.442D-06 DiagD=F ESCF= 3.037524 Diff= 0.160D-07 RMSDP= 0.698D-06. It= 19 PL= 0.213D-06 DiagD=F ESCF= 3.037524 Diff=-0.249D-07 RMSDP= 0.529D-06. It= 20 PL= 0.169D-06 DiagD=F ESCF= 3.037524 Diff=-0.137D-08 RMSDP= 0.401D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037524 Diff=-0.792D-09 RMSDP= 0.102D-05. It= 22 PL= 0.483D-06 DiagD=F ESCF= 3.037524 Diff=-0.362D-09 RMSDP= 0.464D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.037524 Diff= 0.717D-09 RMSDP= 0.350D-06. It= 24 PL= 0.106D-06 DiagD=F ESCF= 3.037524 Diff=-0.599D-09 RMSDP= 0.939D-06. It= 25 PL= 0.428D-07 DiagD=F ESCF= 3.037524 Diff=-0.259D-08 RMSDP= 0.389D-07. Energy= 0.111629119964 NIter= 26. Dipole moment= 0.214667 -0.000185 0.049680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043770 0.000014063 0.000132223 2 1 0.000007700 -0.000002210 0.000001203 3 6 -0.000129602 -0.000031141 0.000017897 4 1 0.000003027 -0.000013918 0.000002573 5 1 0.000006427 0.000017756 -0.000004987 6 6 0.000136842 0.000071387 -0.000001998 7 1 0.000000067 -0.000025840 -0.000002953 8 1 -0.000009630 -0.000001020 0.000021486 9 6 0.000009753 -0.000003531 0.000073009 10 1 -0.000006404 0.000004428 0.000008713 11 6 0.000045343 0.000010364 -0.000096903 12 1 0.000010589 -0.000009014 -0.000006408 13 6 -0.000100420 -0.000006229 -0.000125169 14 1 -0.000006490 0.000008156 -0.000011595 15 1 -0.000009998 -0.000013223 0.000013429 16 1 -0.000000972 -0.000020025 -0.000020522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136842 RMS 0.000047450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148328 RMS 0.000023020 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Eigenvalues --- -0.08918 0.00145 0.00862 0.01004 0.01110 Eigenvalues --- 0.01170 0.01502 0.01672 0.02038 0.02210 Eigenvalues --- 0.02216 0.02341 0.02526 0.03191 0.03297 Eigenvalues --- 0.03776 0.04342 0.04531 0.04825 0.05398 Eigenvalues --- 0.05934 0.06231 0.06950 0.08100 0.10179 Eigenvalues --- 0.10293 0.11157 0.15182 0.28858 0.29305 Eigenvalues --- 0.30121 0.31125 0.31214 0.34196 0.36215 Eigenvalues --- 0.36962 0.37595 0.39869 0.40700 0.44538 Eigenvalues --- 0.55845 0.752791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00697 0.55446 -0.13048 -0.02915 -0.00198 R6 R7 R8 R9 R10 1 -0.00657 -0.17973 0.10839 -0.01107 -0.00117 R11 R12 R13 R14 R15 1 -0.00020 0.49998 0.12004 -0.00031 -0.14571 R16 R17 R18 R19 A1 1 -0.02851 0.00084 0.11645 0.00320 -0.01263 A2 A3 A4 A5 A6 1 0.02398 -0.00881 0.01275 0.06107 -0.06066 A7 A8 A9 A10 A11 1 -0.07746 0.00149 -0.05003 -0.02336 0.02043 A12 A13 A14 A15 A16 1 -0.06306 -0.02325 0.05715 -0.10686 -0.07069 A17 A18 A19 A20 A21 1 0.03092 -0.00877 0.05308 0.02531 -0.03241 A22 A23 A24 A25 A26 1 -0.02898 -0.03069 -0.01412 -0.05999 -0.08495 A27 A28 A29 A30 A31 1 -0.00883 0.05600 0.04292 -0.00706 0.00683 A32 A33 A34 A35 A36 1 0.02368 0.01056 -0.03096 0.02975 0.01892 A37 A38 D1 D2 D3 1 -0.04511 0.13342 0.00258 -0.02269 0.00609 D4 D5 D6 D7 D8 1 -0.00792 -0.02350 -0.04877 -0.01999 -0.03400 D9 D10 D11 D12 D13 1 0.02049 0.03918 0.02272 0.04142 -0.19251 D14 D15 D16 D17 D18 1 -0.17381 -0.06139 0.05729 -0.02752 0.00371 D19 D20 D21 D22 D23 1 0.12240 0.03759 -0.12910 -0.01042 -0.09522 D24 D25 D26 D27 D28 1 -0.05160 0.06708 -0.01773 0.09406 0.15957 D29 D30 D31 D32 D33 1 -0.04953 0.08037 -0.01043 0.05265 -0.04743 D34 D35 D36 D37 D38 1 0.01565 -0.01723 0.04584 -0.03243 -0.01416 D39 D40 D41 D42 D43 1 0.01056 0.02883 0.12934 0.14761 0.12148 D44 D45 D46 D47 D48 1 -0.00244 0.01110 -0.01365 0.03455 0.00980 RFO step: Lambda0=2.820028308D-10 Lambda=-5.49609529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133675 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 -0.00001 0.00000 0.00001 0.00001 2.07658 R2 4.00513 -0.00001 0.00000 -0.00004 -0.00004 4.00509 R3 2.61160 -0.00015 0.00000 -0.00053 -0.00053 2.61106 R4 2.08011 -0.00001 0.00000 -0.00002 -0.00002 2.08009 R5 2.07909 0.00000 0.00000 -0.00002 -0.00002 2.07907 R6 2.07798 0.00000 0.00000 -0.00004 -0.00004 2.07794 R7 2.61313 0.00011 0.00000 0.00060 0.00060 2.61372 R8 4.47600 0.00001 0.00000 0.00010 0.00010 4.47610 R9 5.51317 0.00002 0.00000 -0.00142 -0.00142 5.51175 R10 2.07909 0.00001 0.00000 0.00000 0.00000 2.07909 R11 2.07800 0.00001 0.00000 -0.00004 -0.00004 2.07796 R12 4.00460 -0.00002 0.00000 -0.00008 -0.00008 4.00452 R13 4.47574 0.00001 0.00000 0.00068 0.00068 4.47642 R14 2.07658 -0.00001 0.00000 0.00001 0.00001 2.07659 R15 2.61150 -0.00008 0.00000 -0.00027 -0.00027 2.61123 R16 2.08006 0.00001 0.00000 0.00003 0.00003 2.08008 R17 2.08213 0.00000 0.00000 0.00002 0.00002 2.08215 R18 2.64077 0.00006 0.00000 0.00008 0.00008 2.64085 R19 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08216 A1 1.77393 0.00000 0.00000 -0.00014 -0.00014 1.77378 A2 2.09433 0.00001 0.00000 -0.00007 -0.00007 2.09426 A3 2.00271 0.00000 0.00000 0.00017 0.00017 2.00288 A4 1.73386 -0.00001 0.00000 0.00036 0.00036 1.73422 A5 2.11622 -0.00001 0.00000 -0.00023 -0.00023 2.11600 A6 1.57378 0.00000 0.00000 0.00009 0.00009 1.57387 A7 1.58590 0.00000 0.00000 0.00002 0.00003 1.58592 A8 1.91838 0.00001 0.00000 0.00029 0.00029 1.91866 A9 1.07623 0.00001 0.00000 0.00057 0.00057 1.07679 A10 2.01188 0.00000 0.00000 0.00029 0.00029 2.01217 A11 2.09438 0.00000 0.00000 -0.00031 -0.00031 2.09407 A12 1.28770 0.00000 0.00000 -0.00101 -0.00101 1.28669 A13 1.70421 0.00000 0.00000 -0.00230 -0.00230 1.70191 A14 2.09471 -0.00001 0.00000 -0.00013 -0.00013 2.09458 A15 2.05743 0.00000 0.00000 -0.00027 -0.00027 2.05716 A16 2.40065 0.00000 0.00000 0.00209 0.00209 2.40274 A17 1.72045 0.00001 0.00000 0.00135 0.00135 1.72180 A18 0.78897 0.00001 0.00000 0.00057 0.00057 0.78953 A19 2.09420 0.00001 0.00000 -0.00008 -0.00008 2.09412 A20 2.09466 -0.00001 0.00000 -0.00014 -0.00014 2.09452 A21 1.91915 -0.00003 0.00000 -0.00028 -0.00028 1.91887 A22 2.01164 0.00001 0.00000 0.00048 0.00048 2.01212 A23 1.57460 -0.00001 0.00000 -0.00101 -0.00101 1.57359 A24 1.28733 0.00000 0.00000 -0.00028 -0.00028 1.28705 A25 1.58533 0.00002 0.00000 0.00077 0.00077 1.58610 A26 2.05654 0.00002 0.00000 0.00093 0.00093 2.05747 A27 1.77375 -0.00001 0.00000 -0.00006 -0.00006 1.77369 A28 1.73437 -0.00001 0.00000 -0.00059 -0.00059 1.73378 A29 2.09447 0.00001 0.00000 -0.00021 -0.00021 2.09425 A30 2.00260 0.00001 0.00000 0.00009 0.00009 2.00269 A31 2.11599 -0.00002 0.00000 0.00025 0.00025 2.11625 A32 2.08840 -0.00003 0.00000 -0.00025 -0.00025 2.08816 A33 2.11478 0.00003 0.00000 0.00028 0.00028 2.11505 A34 2.06641 0.00000 0.00000 -0.00001 -0.00001 2.06641 A35 2.11495 0.00002 0.00000 0.00013 0.00013 2.11507 A36 2.08827 -0.00002 0.00000 -0.00006 -0.00006 2.08822 A37 2.06640 0.00000 0.00000 -0.00008 -0.00008 2.06632 A38 1.36386 0.00000 0.00000 0.00057 0.00057 1.36444 D1 -1.08928 0.00000 0.00000 -0.00304 -0.00304 -1.09232 D2 0.92271 0.00000 0.00000 -0.00275 -0.00275 0.91996 D3 3.06112 -0.00001 0.00000 -0.00281 -0.00281 3.05831 D4 -2.81016 0.00000 0.00000 -0.00033 -0.00033 -2.81049 D5 3.03932 -0.00001 0.00000 -0.00305 -0.00305 3.03627 D6 -1.23188 0.00000 0.00000 -0.00276 -0.00276 -1.23463 D7 0.90654 -0.00001 0.00000 -0.00281 -0.00281 0.90372 D8 1.31844 0.00000 0.00000 -0.00034 -0.00034 1.31811 D9 -2.95129 0.00000 0.00000 0.00038 0.00038 -2.95091 D10 0.01128 0.00000 0.00000 0.00028 0.00028 0.01157 D11 -1.04308 -0.00001 0.00000 0.00042 0.00042 -1.04267 D12 1.91949 0.00000 0.00000 0.00032 0.00032 1.91981 D13 0.60391 0.00000 0.00000 0.00068 0.00069 0.60459 D14 -2.71671 0.00001 0.00000 0.00059 0.00059 -2.71612 D15 1.78462 -0.00001 0.00000 0.00168 0.00168 1.78631 D16 -1.80257 0.00001 0.00000 0.00247 0.00247 -1.80010 D17 -0.00210 0.00001 0.00000 0.00318 0.00318 0.00108 D18 -0.00064 -0.00001 0.00000 0.00154 0.00154 0.00090 D19 2.69536 0.00001 0.00000 0.00232 0.00232 2.69768 D20 -1.78736 0.00001 0.00000 0.00303 0.00303 -1.78433 D21 -2.69788 -0.00001 0.00000 0.00185 0.00185 -2.69603 D22 -0.00188 0.00002 0.00000 0.00263 0.00263 0.00075 D23 1.79859 0.00001 0.00000 0.00334 0.00334 1.80193 D24 1.32868 -0.00001 0.00000 0.00112 0.00112 1.32980 D25 -2.25851 0.00001 0.00000 0.00190 0.00190 -2.25661 D26 -0.45804 0.00001 0.00000 0.00261 0.00262 -0.45543 D27 -1.69993 0.00000 0.00000 0.00101 0.00101 -1.69893 D28 3.08147 0.00000 0.00000 -0.00046 -0.00045 3.08101 D29 -0.72844 0.00001 0.00000 -0.00092 -0.00092 -0.72936 D30 -2.19002 0.00001 0.00000 0.00125 0.00125 -2.18878 D31 -3.05798 0.00001 0.00000 -0.00202 -0.00201 -3.06000 D32 -0.90313 0.00001 0.00000 -0.00248 -0.00247 -0.90561 D33 1.09208 0.00001 0.00000 -0.00143 -0.00143 1.09065 D34 -3.03625 0.00001 0.00000 -0.00189 -0.00189 -3.03814 D35 -0.91968 0.00000 0.00000 -0.00190 -0.00190 -0.92158 D36 1.23517 0.00000 0.00000 -0.00236 -0.00236 1.23281 D37 -1.91935 0.00001 0.00000 0.00024 0.00023 -1.91911 D38 1.04300 0.00001 0.00000 0.00038 0.00038 1.04338 D39 -0.01097 -0.00001 0.00000 -0.00031 -0.00031 -0.01128 D40 2.95138 0.00000 0.00000 -0.00017 -0.00017 2.95121 D41 2.71643 0.00000 0.00000 0.00008 0.00008 2.71651 D42 -0.60441 0.00001 0.00000 0.00023 0.00023 -0.60418 D43 -2.22652 -0.00002 0.00000 0.00003 0.00003 -2.22648 D44 1.30892 -0.00003 0.00000 -0.00027 -0.00027 1.30865 D45 -0.00052 0.00001 0.00000 0.00026 0.00026 -0.00026 D46 -2.96527 0.00001 0.00000 0.00035 0.00035 -2.96492 D47 2.96403 0.00001 0.00000 0.00038 0.00038 2.96441 D48 -0.00072 0.00001 0.00000 0.00047 0.00047 -0.00025 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.747141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465384 -0.142387 0.127489 2 1 0 -2.542790 0.073682 0.120670 3 6 0 -0.669928 1.623985 -0.732192 4 1 0 -1.210965 1.416513 -1.667430 5 1 0 -1.212414 2.243077 -0.003120 6 6 0 0.712255 1.578725 -0.708669 7 1 0 1.270128 1.336104 -1.625384 8 1 0 1.268898 2.161300 0.039595 9 6 0 1.361117 -0.235499 0.173470 10 1 0 2.450063 -0.090841 0.201931 11 6 0 0.627558 -0.190773 1.343631 12 1 0 1.141862 -0.020338 2.303039 13 6 0 -0.768984 -0.144918 1.320869 14 1 0 -1.301895 0.059671 2.263305 15 1 0 -1.102506 -0.704788 -0.746381 16 1 0 0.990800 -0.773656 -0.712456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098879 0.000000 3 C 2.119405 2.576515 0.000000 4 H 2.390949 2.602740 1.100198 0.000000 5 H 2.402393 2.547842 1.099597 1.858262 0.000000 6 C 2.898879 3.680798 1.383124 2.155066 2.154882 7 H 3.569528 4.379584 2.155106 2.482751 3.101186 8 H 3.576451 4.346686 2.154856 3.101348 2.483027 9 C 2.828408 3.916486 2.898801 3.568425 3.577371 10 H 3.916494 4.996224 3.680701 4.378327 4.347754 11 C 2.421105 3.408324 3.047271 3.876857 3.335095 12 H 3.397888 4.283484 3.898591 4.833731 3.998004 13 C 1.381715 2.152824 2.711807 3.400492 2.766243 14 H 2.151572 2.476066 3.437945 4.159323 3.148325 15 H 1.100739 1.852623 2.368652 2.315170 3.042109 16 H 2.671488 3.728047 2.916692 3.249090 3.802367 6 7 8 9 10 6 C 0.000000 7 H 1.100206 0.000000 8 H 1.099610 1.858253 0.000000 9 C 2.119103 2.390417 2.402306 0.000000 10 H 2.576163 2.601442 2.548263 1.098882 0.000000 11 C 2.711130 3.399897 2.764792 1.381805 2.152903 12 H 3.436851 4.157992 3.146246 2.151611 2.476089 13 C 3.046972 3.877088 3.333657 2.421169 3.408403 14 H 3.898327 4.833889 3.996337 3.397965 4.283586 15 H 2.917055 3.250735 3.802075 2.671290 3.727864 16 H 2.368818 2.315718 3.042514 1.100733 1.852509 11 12 13 14 15 11 C 0.000000 12 H 1.101826 0.000000 13 C 1.397480 2.152094 0.000000 14 H 2.152048 2.445389 1.101833 0.000000 15 H 2.761427 3.847677 2.167537 3.111650 0.000000 16 H 2.167762 3.111835 2.761623 3.847861 2.094713 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 0.384149 1.414219 0.511960 2 1 0 0.272916 2.498131 0.369498 3 6 0 -1.456193 0.691830 -0.251698 4 1 0 -2.000453 1.241152 0.530901 5 1 0 -1.301665 1.242290 -1.190968 6 6 0 -1.455989 -0.691294 -0.252377 7 1 0 -2.000776 -1.241599 0.529176 8 1 0 -1.300589 -1.240736 -1.192115 9 6 0 0.383343 -1.414189 0.512397 10 1 0 0.271552 -2.498092 0.370278 11 6 0 1.254915 -0.699047 -0.286552 12 1 0 1.842708 -1.223277 -1.057072 13 6 0 1.255381 0.698433 -0.286626 14 1 0 1.843748 1.222111 -1.057093 15 1 0 0.089840 1.047514 1.507217 16 1 0 0.089087 -1.047199 1.507558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766223 3.8581202 2.4539932 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 125.0025423552 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= 100.632858 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.910195 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.996299 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.596D-02 DiagD=F ESCF= -0.979765 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.490D-02 DiagD=F ESCF= 3.114940 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050127 Diff=-0.648D-01 RMSDP= 0.175D-02. It= 7 PL= 0.492D-03 DiagD=F ESCF= 3.036581 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038947 Diff= 0.237D-02 RMSDP= 0.372D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038303 Diff=-0.645D-03 RMSDP= 0.664D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036904 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037576 Diff= 0.672D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037551 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037505 Diff=-0.461D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037525 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037525 Diff= 0.769D-06 RMSDP= 0.604D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037513 Diff=-0.126D-04 RMSDP= 0.326D-05. It= 17 PL= 0.537D-05 DiagD=F ESCF= 3.037522 Diff= 0.945D-05 RMSDP= 0.537D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037522 Diff=-0.126D-06 RMSDP= 0.651D-05. It= 19 PL= 0.894D-06 DiagD=F ESCF= 3.037522 Diff=-0.147D-06 RMSDP= 0.219D-05. It= 20 PL= 0.541D-06 DiagD=F ESCF= 3.037522 Diff= 0.321D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.371D-06 DiagD=F ESCF= 3.037522 Diff=-0.930D-08 RMSDP= 0.305D-05. It= 22 PL= 0.145D-05 DiagD=F ESCF= 3.037522 Diff=-0.743D-08 RMSDP= 0.152D-05. It= 23 PL= 0.535D-06 DiagD=F ESCF= 3.037522 Diff= 0.143D-07 RMSDP= 0.133D-05. It= 24 PL= 0.355D-06 DiagD=F ESCF= 3.037522 Diff=-0.817D-08 RMSDP= 0.302D-05. It= 25 PL= 0.248D-06 DiagD=F ESCF= 3.037522 Diff=-0.268D-07 RMSDP= 0.349D-06. It= 26 PL= 0.124D-06 DiagD=F ESCF= 3.037522 Diff= 0.170D-07 RMSDP= 0.142D-06. It= 27 PL= 0.408D-07 DiagD=F ESCF= 3.037522 Diff=-0.102D-09 RMSDP= 0.155D-06. It= 28 PL= 0.267D-07 DiagD=F ESCF= 3.037522 Diff=-0.874D-10 RMSDP= 0.568D-07. Energy= 0.111629062527 NIter= 29. Dipole moment= -0.214606 -0.000183 0.049799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096750 -0.000003418 -0.000120242 2 1 -0.000002480 -0.000009643 -0.000021824 3 6 0.000246530 -0.000024945 0.000002178 4 1 -0.000004588 0.000018040 0.000003459 5 1 -0.000001138 -0.000011297 0.000006677 6 6 -0.000233109 0.000013300 -0.000023053 7 1 -0.000000624 0.000009253 0.000002992 8 1 -0.000003166 0.000007535 -0.000007982 9 6 0.000061921 0.000016531 -0.000030984 10 1 0.000005199 -0.000008657 -0.000009082 11 6 -0.000035980 -0.000024780 0.000058508 12 1 -0.000005206 0.000000741 0.000007512 13 6 0.000086501 0.000014549 0.000154956 14 1 0.000002699 0.000011931 0.000005835 15 1 -0.000014141 -0.000001639 -0.000022150 16 1 -0.000005667 -0.000007503 -0.000006800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246530 RMS 0.000062082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191215 RMS 0.000028715 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Eigenvalues --- -0.08995 -0.00006 0.00844 0.01022 0.01153 Eigenvalues --- 0.01190 0.01524 0.01690 0.01997 0.02196 Eigenvalues --- 0.02232 0.02342 0.02531 0.03193 0.03314 Eigenvalues --- 0.03795 0.04375 0.04525 0.04839 0.05394 Eigenvalues --- 0.05943 0.06252 0.06961 0.08110 0.10157 Eigenvalues --- 0.10298 0.10993 0.15168 0.29043 0.29412 Eigenvalues --- 0.30176 0.31126 0.31216 0.34198 0.36316 Eigenvalues --- 0.36984 0.37665 0.39984 0.40705 0.45122 Eigenvalues --- 0.56023 0.753921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00690 0.55854 -0.13008 -0.02945 -0.00229 R6 R7 R8 R9 R10 1 -0.00675 -0.18078 0.11711 -0.01138 -0.00105 R11 R12 R13 R14 R15 1 0.00005 0.49372 0.11926 -0.00043 -0.14448 R16 R17 R18 R19 A1 1 -0.02829 0.00077 0.11617 0.00332 -0.01255 A2 A3 A4 A5 A6 1 0.02354 -0.00873 0.00837 0.06226 -0.06175 A7 A8 A9 A10 A11 1 -0.07647 0.00054 -0.04962 -0.02211 0.02081 A12 A13 A14 A15 A16 1 -0.06480 -0.02623 0.05614 -0.10725 -0.06866 A17 A18 A19 A20 A21 1 0.03192 -0.00765 0.05340 0.02484 -0.02982 A22 A23 A24 A25 A26 1 -0.02886 -0.03173 -0.01333 -0.06178 -0.08596 A27 A28 A29 A30 A31 1 -0.00942 0.05230 0.04177 -0.00458 0.00637 A32 A33 A34 A35 A36 1 0.02270 0.01130 -0.03090 0.03066 0.01804 A37 A38 D1 D2 D3 1 -0.04523 0.13271 -0.00180 -0.02585 0.00199 D4 D5 D6 D7 D8 1 -0.00934 -0.02586 -0.04991 -0.02207 -0.03340 D9 D10 D11 D12 D13 1 0.02164 0.03967 0.02087 0.03891 -0.19346 D14 D15 D16 D17 D18 1 -0.17542 -0.05729 0.06156 -0.02399 0.00961 D19 D20 D21 D22 D23 1 0.12847 0.04292 -0.12490 -0.00605 -0.09159 D24 D25 D26 D27 D28 1 -0.04713 0.07172 -0.01383 0.09222 0.15709 D29 D30 D31 D32 D33 1 -0.05201 0.07986 -0.01178 0.04851 -0.04935 D34 D35 D36 D37 D38 1 0.01095 -0.01926 0.04103 -0.02966 -0.01248 D39 D40 D41 D42 D43 1 0.00962 0.02680 0.13156 0.14874 0.12202 D44 D45 D46 D47 D48 1 -0.00415 0.01318 -0.01084 0.03544 0.01142 RFO step: Lambda0=4.963154734D-09 Lambda=-6.04166167D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.03009343 RMS(Int)= 0.00062371 Iteration 2 RMS(Cart)= 0.00066742 RMS(Int)= 0.00026532 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 0.00000 0.00000 -0.00041 -0.00041 2.07617 R2 4.00509 0.00001 0.00000 -0.00433 -0.00440 4.00069 R3 2.61106 0.00017 0.00000 0.00760 0.00775 2.61881 R4 2.08009 0.00001 0.00000 0.00051 0.00075 2.08084 R5 2.07907 0.00000 0.00000 0.00064 0.00064 2.07971 R6 2.07794 0.00000 0.00000 0.00081 0.00081 2.07874 R7 2.61372 -0.00019 0.00000 -0.01132 -0.01123 2.60249 R8 4.47610 0.00001 0.00000 -0.01160 -0.01163 4.46447 R9 5.51175 -0.00003 0.00000 -0.05993 -0.06029 5.45146 R10 2.07909 0.00000 0.00000 0.00090 0.00090 2.07999 R11 2.07796 0.00000 0.00000 0.00106 0.00106 2.07902 R12 4.00452 0.00004 0.00000 -0.00489 -0.00472 3.99981 R13 4.47642 0.00001 0.00000 0.00393 0.00389 4.48031 R14 2.07659 0.00000 0.00000 -0.00018 -0.00018 2.07640 R15 2.61123 0.00008 0.00000 0.00275 0.00278 2.61401 R16 2.08008 0.00001 0.00000 0.00079 0.00090 2.08098 R17 2.08215 0.00000 0.00000 0.00006 0.00006 2.08221 R18 2.64085 -0.00001 0.00000 -0.00193 -0.00176 2.63909 R19 2.08216 0.00001 0.00000 0.00001 0.00001 2.08218 A1 1.77378 0.00001 0.00000 -0.00046 -0.00019 1.77359 A2 2.09426 0.00001 0.00000 -0.00469 -0.00466 2.08960 A3 2.00288 -0.00001 0.00000 0.00396 0.00378 2.00666 A4 1.73422 -0.00002 0.00000 0.00737 0.00697 1.74119 A5 2.11600 0.00001 0.00000 -0.00030 -0.00008 2.11592 A6 1.57387 -0.00001 0.00000 0.00885 0.00910 1.58296 A7 1.58592 -0.00001 0.00000 -0.01295 -0.01213 1.57380 A8 1.91866 0.00003 0.00000 0.00775 0.00676 1.92543 A9 1.07679 0.00002 0.00000 0.00998 0.01031 1.08710 A10 2.01217 0.00000 0.00000 -0.00423 -0.00401 2.00816 A11 2.09407 0.00000 0.00000 -0.00119 -0.00110 2.09297 A12 1.28669 -0.00001 0.00000 -0.01448 -0.01395 1.27274 A13 1.70191 0.00000 0.00000 -0.04039 -0.04050 1.66141 A14 2.09458 0.00000 0.00000 0.00334 0.00304 2.09762 A15 2.05716 -0.00001 0.00000 -0.01827 -0.01831 2.03884 A16 2.40274 0.00000 0.00000 0.03723 0.03705 2.43980 A17 1.72180 0.00002 0.00000 0.03168 0.03122 1.75302 A18 0.78953 0.00002 0.00000 0.01036 0.01078 0.80031 A19 2.09412 -0.00001 0.00000 0.00344 0.00367 2.09779 A20 2.09452 0.00000 0.00000 -0.00038 -0.00056 2.09397 A21 1.91887 0.00004 0.00000 -0.00258 -0.00331 1.91555 A22 2.01212 0.00000 0.00000 -0.00458 -0.00458 2.00755 A23 1.57359 -0.00001 0.00000 -0.00818 -0.00809 1.56550 A24 1.28705 -0.00001 0.00000 0.01541 0.01574 1.30280 A25 1.58610 -0.00002 0.00000 0.01370 0.01424 1.60034 A26 2.05747 -0.00002 0.00000 0.01947 0.01925 2.07672 A27 1.77369 0.00003 0.00000 0.00247 0.00282 1.77651 A28 1.73378 -0.00002 0.00000 -0.00973 -0.01010 1.72368 A29 2.09425 0.00000 0.00000 0.00035 0.00043 2.09468 A30 2.00269 -0.00001 0.00000 0.00135 0.00091 2.00360 A31 2.11625 0.00002 0.00000 -0.00025 0.00018 2.11642 A32 2.08816 0.00001 0.00000 0.00000 0.00007 2.08822 A33 2.11505 0.00000 0.00000 -0.00064 -0.00073 2.11432 A34 2.06641 -0.00001 0.00000 0.00011 0.00012 2.06652 A35 2.11507 -0.00002 0.00000 0.00143 0.00146 2.11653 A36 2.08822 0.00001 0.00000 -0.00202 -0.00205 2.08617 A37 2.06632 0.00000 0.00000 0.00075 0.00073 2.06706 A38 1.36444 -0.00001 0.00000 0.01868 0.01832 1.38275 D1 -1.09232 0.00001 0.00000 -0.05998 -0.05998 -1.15231 D2 0.91996 0.00001 0.00000 -0.06419 -0.06403 0.85593 D3 3.05831 0.00001 0.00000 -0.06430 -0.06440 2.99391 D4 -2.81049 0.00000 0.00000 -0.00843 -0.00860 -2.81909 D5 3.03627 0.00001 0.00000 -0.05741 -0.05740 2.97887 D6 -1.23463 0.00000 0.00000 -0.06162 -0.06145 -1.29608 D7 0.90372 0.00001 0.00000 -0.06173 -0.06182 0.84190 D8 1.31811 0.00000 0.00000 -0.00586 -0.00602 1.31209 D9 -2.95091 0.00001 0.00000 0.00586 0.00607 -2.94483 D10 0.01157 0.00000 0.00000 0.00703 0.00707 0.01863 D11 -1.04267 0.00001 0.00000 0.00846 0.00872 -1.03394 D12 1.91981 0.00000 0.00000 0.00963 0.00972 1.92953 D13 0.60459 0.00000 0.00000 0.00787 0.00789 0.61248 D14 -2.71612 -0.00001 0.00000 0.00904 0.00888 -2.70724 D15 1.78631 0.00001 0.00000 0.06015 0.05985 1.84615 D16 -1.80010 -0.00001 0.00000 0.05512 0.05498 -1.74512 D17 0.00108 -0.00001 0.00000 0.07046 0.07042 0.07150 D18 0.00090 0.00000 0.00000 0.04442 0.04439 0.04528 D19 2.69768 -0.00002 0.00000 0.03939 0.03952 2.73720 D20 -1.78433 -0.00001 0.00000 0.05473 0.05496 -1.72937 D21 -2.69603 0.00001 0.00000 0.05077 0.05066 -2.64537 D22 0.00075 -0.00001 0.00000 0.04574 0.04580 0.04655 D23 1.80193 0.00000 0.00000 0.06108 0.06124 1.86317 D24 1.32980 0.00000 0.00000 0.04532 0.04548 1.37528 D25 -2.25661 -0.00001 0.00000 0.04029 0.04062 -2.21599 D26 -0.45543 -0.00001 0.00000 0.05563 0.05606 -0.39937 D27 -1.69893 -0.00001 0.00000 0.01398 0.01394 -1.68499 D28 3.08101 -0.00001 0.00000 -0.02003 -0.01967 3.06134 D29 -0.72936 0.00000 0.00000 -0.04788 -0.04869 -0.77805 D30 -2.18878 -0.00001 0.00000 0.01523 0.01514 -2.17364 D31 -3.06000 -0.00001 0.00000 -0.05733 -0.05708 -3.11708 D32 -0.90561 -0.00001 0.00000 -0.05959 -0.05927 -0.96487 D33 1.09065 -0.00001 0.00000 -0.05695 -0.05688 1.03377 D34 -3.03814 -0.00001 0.00000 -0.05921 -0.05906 -3.09721 D35 -0.92158 -0.00001 0.00000 -0.05236 -0.05224 -0.97381 D36 1.23281 -0.00001 0.00000 -0.05462 -0.05442 1.17839 D37 -1.91911 -0.00002 0.00000 0.00656 0.00629 -1.91283 D38 1.04338 -0.00003 0.00000 0.00314 0.00274 1.04611 D39 -0.01128 0.00000 0.00000 0.00318 0.00313 -0.00815 D40 2.95121 -0.00001 0.00000 -0.00024 -0.00042 2.95079 D41 2.71651 0.00001 0.00000 0.00761 0.00762 2.72413 D42 -0.60418 -0.00001 0.00000 0.00419 0.00407 -0.60011 D43 -2.22648 0.00001 0.00000 0.00398 0.00409 -2.22239 D44 1.30865 0.00001 0.00000 -0.00003 -0.00008 1.30857 D45 -0.00026 0.00001 0.00000 0.01044 0.01031 0.01005 D46 -2.96492 0.00001 0.00000 0.00956 0.00960 -2.95531 D47 2.96441 -0.00001 0.00000 0.00705 0.00680 2.97121 D48 -0.00025 0.00000 0.00000 0.00617 0.00610 0.00584 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.110223 0.001800 NO RMS Displacement 0.030100 0.001200 NO Predicted change in Energy=-3.894276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471902 -0.133561 0.139990 2 1 0 -2.545578 0.099222 0.149378 3 6 0 -0.665812 1.608015 -0.753956 4 1 0 -1.170933 1.371151 -1.702600 5 1 0 -1.245693 2.235886 -0.061447 6 6 0 0.709475 1.588441 -0.684493 7 1 0 1.306313 1.378424 -1.585151 8 1 0 1.228866 2.167745 0.093333 9 6 0 1.357205 -0.242098 0.157884 10 1 0 2.447614 -0.107802 0.175231 11 6 0 0.635745 -0.198219 1.337300 12 1 0 1.161354 -0.035915 2.292015 13 6 0 -0.759511 -0.138811 1.328667 14 1 0 -1.281440 0.073599 2.275516 15 1 0 -1.128514 -0.708640 -0.734005 16 1 0 0.970627 -0.767582 -0.729294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098662 0.000000 3 C 2.117075 2.574099 0.000000 4 H 2.397891 2.633871 1.100535 0.000000 5 H 2.388729 2.509877 1.100024 1.856540 0.000000 6 C 2.898874 3.675389 1.377179 2.149347 2.151756 7 H 3.602872 4.413843 2.152411 2.480039 3.093485 8 H 3.548568 4.304458 2.149651 3.101447 2.480331 9 C 2.831245 3.917689 2.889112 3.529229 3.600498 10 H 3.919759 4.997549 3.674349 4.336754 4.380571 11 C 2.424852 3.408878 3.054486 3.868850 3.379522 12 H 3.402173 4.283748 3.913947 4.834909 4.061249 13 C 1.385814 2.153467 2.719834 3.411427 2.794275 14 H 2.153988 2.473695 3.451251 4.185841 3.184048 15 H 1.101135 1.855014 2.362495 2.294669 3.022631 16 H 2.669004 3.726542 2.884789 3.179274 3.791954 6 7 8 9 10 6 C 0.000000 7 H 1.100685 0.000000 8 H 1.100170 1.856430 0.000000 9 C 2.116607 2.380515 2.414121 0.000000 10 H 2.576333 2.571066 2.582667 1.098785 0.000000 11 C 2.699117 3.387651 2.738071 1.383275 2.154402 12 H 3.420867 4.129623 3.113661 2.152995 2.477985 13 C 3.032182 3.880717 3.286319 2.421134 3.408376 14 H 3.875583 4.827400 3.930523 3.398011 4.283684 15 H 2.942318 3.317932 3.809898 2.681777 3.738504 16 H 2.370876 2.334635 3.059338 1.101209 1.853366 11 12 13 14 15 11 C 0.000000 12 H 1.101857 0.000000 13 C 1.396547 2.151360 0.000000 14 H 2.151682 2.445303 1.101840 0.000000 15 H 2.768292 3.853940 2.171516 3.113278 0.000000 16 H 2.169592 3.114486 2.761147 3.848152 2.099974 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 0.355079 1.429310 0.499345 2 1 0 0.220980 2.507298 0.334978 3 6 0 -1.477139 0.656112 -0.226707 4 1 0 -2.025545 1.155547 0.586308 5 1 0 -1.366449 1.248767 -1.146794 6 6 0 -1.428622 -0.719222 -0.278918 7 1 0 -1.972046 -1.320968 0.465460 8 1 0 -1.235032 -1.226481 -1.235779 9 6 0 0.406345 -1.401347 0.525834 10 1 0 0.317400 -2.488934 0.397112 11 6 0 1.270178 -0.677919 -0.276597 12 1 0 1.872225 -1.199274 -1.038054 13 6 0 1.241148 0.718215 -0.294195 14 1 0 1.816720 1.245163 -1.072074 15 1 0 0.076238 1.073932 1.503562 16 1 0 0.093569 -1.025950 1.512703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777193 3.8636866 2.4570547 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 125.0376579173 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= 8.818524 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.436705 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.075840 Diff=-0.361D+00 RMSDP= 0.248D-02. It= 4 PL= 0.140D-02 DiagD=F ESCF= 3.029525 Diff=-0.463D-01 RMSDP= 0.255D-03. It= 5 PL= 0.568D-03 DiagD=F ESCF= 3.041590 Diff= 0.121D-01 RMSDP= 0.129D-03. It= 6 PL= 0.237D-03 DiagD=F ESCF= 3.041484 Diff=-0.105D-03 RMSDP= 0.135D-03. It= 7 PL= 0.656D-04 DiagD=F ESCF= 3.041407 Diff=-0.768D-04 RMSDP= 0.328D-04. It= 8 PL= 0.364D-04 DiagD=F ESCF= 3.041431 Diff= 0.239D-04 RMSDP= 0.247D-04. 3-point extrapolation. It= 9 PL= 0.215D-04 DiagD=F ESCF= 3.041428 Diff=-0.302D-05 RMSDP= 0.454D-04. It= 10 PL= 0.692D-04 DiagD=F ESCF= 3.041425 Diff=-0.334D-05 RMSDP= 0.319D-04. It= 11 PL= 0.272D-04 DiagD=F ESCF= 3.041431 Diff= 0.598D-05 RMSDP= 0.239D-04. It= 12 PL= 0.168D-04 DiagD=F ESCF= 3.041428 Diff=-0.284D-05 RMSDP= 0.481D-04. It= 13 PL= 0.246D-05 DiagD=F ESCF= 3.041421 Diff=-0.738D-05 RMSDP= 0.639D-05. 4-point extrapolation. It= 14 PL= 0.180D-05 DiagD=F ESCF= 3.041425 Diff= 0.386D-05 RMSDP= 0.487D-05. It= 15 PL= 0.320D-05 DiagD=F ESCF= 3.041425 Diff=-0.171D-06 RMSDP= 0.205D-04. It= 16 PL= 0.120D-05 DiagD=F ESCF= 3.041423 Diff=-0.142D-05 RMSDP= 0.292D-05. It= 17 PL= 0.909D-06 DiagD=F ESCF= 3.041424 Diff= 0.137D-05 RMSDP= 0.219D-05. 3-point extrapolation. It= 18 PL= 0.670D-06 DiagD=F ESCF= 3.041424 Diff=-0.238D-07 RMSDP= 0.543D-05. It= 19 PL= 0.261D-05 DiagD=F ESCF= 3.041424 Diff=-0.115D-07 RMSDP= 0.255D-05. It= 20 PL= 0.776D-06 DiagD=F ESCF= 3.041424 Diff= 0.228D-07 RMSDP= 0.193D-05. It= 21 PL= 0.561D-06 DiagD=F ESCF= 3.041424 Diff=-0.184D-07 RMSDP= 0.559D-05. It= 22 PL= 0.199D-06 DiagD=F ESCF= 3.041424 Diff=-0.896D-07 RMSDP= 0.106D-06. It= 23 PL= 0.143D-06 DiagD=F ESCF= 3.041424 Diff= 0.649D-07 RMSDP= 0.836D-07. Energy= 0.111772477622 NIter= 24. Dipole moment= -0.216692 -0.009807 0.048450 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002736495 0.000185116 0.002990636 2 1 -0.000087728 -0.000213615 -0.000270438 3 6 -0.007642027 0.000284725 -0.000159666 4 1 -0.000140726 0.000247547 -0.000153169 5 1 0.000054561 -0.000137904 0.000291693 6 6 0.007797892 -0.000236959 0.000199110 7 1 -0.000081238 -0.000375519 0.000014758 8 1 0.000095413 0.000044576 -0.000136940 9 6 -0.000911797 0.000609897 0.000543524 10 1 -0.000031326 -0.000050097 0.000064310 11 6 0.000230937 -0.000006956 -0.000949626 12 1 0.000058963 -0.000110174 -0.000073030 13 6 -0.002096935 -0.000191021 -0.003164202 14 1 0.000013396 -0.000039535 -0.000104764 15 1 -0.000180580 -0.000039818 0.000534237 16 1 0.000184699 0.000029737 0.000373568 ------------------------------------------------------------------- Cartesian Forces: Max 0.007797892 RMS 0.001790179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006447477 RMS 0.000794642 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 11 12 13 14 16 17 18 19 20 21 22 23 25 26 27 28 29 30 31 32 Eigenvalues --- -0.08889 -0.00021 0.00617 0.00939 0.01116 Eigenvalues --- 0.01205 0.01499 0.01651 0.01900 0.02206 Eigenvalues --- 0.02255 0.02325 0.02515 0.03201 0.03277 Eigenvalues --- 0.03780 0.04365 0.04532 0.04800 0.05518 Eigenvalues --- 0.05971 0.06240 0.06967 0.08038 0.10138 Eigenvalues --- 0.10297 0.10983 0.15149 0.29178 0.29658 Eigenvalues --- 0.30573 0.31127 0.31227 0.34199 0.36532 Eigenvalues --- 0.37045 0.37930 0.40010 0.40718 0.45353 Eigenvalues --- 0.56095 0.753811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00698 0.54846 -0.13281 -0.03036 -0.00229 R6 R7 R8 R9 R10 1 -0.00642 -0.17899 0.10392 0.00158 -0.00156 R11 R12 R13 R14 R15 1 -0.00029 0.50483 0.11678 -0.00038 -0.14338 R16 R17 R18 R19 A1 1 -0.02644 0.00107 0.11661 0.00333 -0.00859 A2 A3 A4 A5 A6 1 0.02726 -0.01175 0.01118 0.05977 -0.06068 A7 A8 A9 A10 A11 1 -0.07508 0.00202 -0.04759 -0.02264 0.02353 A12 A13 A14 A15 A16 1 -0.05972 -0.01863 0.05283 -0.10570 -0.07507 A17 A18 A19 A20 A21 1 0.03026 -0.00739 0.05270 0.02525 -0.02966 A22 A23 A24 A25 A26 1 -0.02785 -0.02778 -0.01573 -0.06611 -0.08997 A27 A28 A29 A30 A31 1 -0.00676 0.05140 0.04074 -0.00794 0.01271 A32 A33 A34 A35 A36 1 0.02003 0.01686 -0.03345 0.02781 0.01997 A37 A38 D1 D2 D3 1 -0.04433 0.13325 0.00905 -0.01525 0.00987 D4 D5 D6 D7 D8 1 -0.00367 -0.02137 -0.04567 -0.02055 -0.03410 D9 D10 D11 D12 D13 1 0.01436 0.03255 0.02185 0.04005 -0.19293 D14 D15 D16 D17 D18 1 -0.17473 -0.06197 0.05793 -0.03295 0.00121 D19 D20 D21 D22 D23 1 0.12111 0.03024 -0.12857 -0.00867 -0.09955 D24 D25 D26 D27 D28 1 -0.05005 0.06985 -0.02102 0.09800 0.16220 D29 D30 D31 D32 D33 1 -0.04028 0.08694 -0.00453 0.05497 -0.04351 D34 D35 D36 D37 D38 1 0.01599 -0.01428 0.04522 -0.03246 -0.01385 D39 D40 D41 D42 D43 1 0.00835 0.02696 0.13654 0.15515 0.11872 D44 D45 D46 D47 D48 1 -0.01369 0.00614 -0.01815 0.02990 0.00561 RFO step: Lambda0=9.875723970D-06 Lambda=-3.00641218D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.02574365 RMS(Int)= 0.00051530 Iteration 2 RMS(Cart)= 0.00046532 RMS(Int)= 0.00020280 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00020280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07617 0.00004 0.00000 0.00150 0.00150 2.07767 R2 4.00069 -0.00017 0.00000 0.03754 0.03755 4.03824 R3 2.61881 -0.00350 0.00000 -0.02117 -0.02113 2.59768 R4 2.08084 -0.00040 0.00000 -0.00209 -0.00175 2.07909 R5 2.07971 0.00014 0.00000 -0.00191 -0.00191 2.07780 R6 2.07874 0.00008 0.00000 -0.00425 -0.00425 2.07450 R7 2.60249 0.00645 0.00000 0.03839 0.03837 2.64086 R8 4.46447 -0.00002 0.00000 0.05086 0.05067 4.51514 R9 5.45146 0.00081 0.00000 0.05907 0.05888 5.51034 R10 2.07999 0.00002 0.00000 -0.00217 -0.00217 2.07782 R11 2.07902 -0.00003 0.00000 -0.00285 -0.00285 2.07617 R12 3.99981 -0.00089 0.00000 -0.00629 -0.00614 3.99367 R13 4.48031 -0.00038 0.00000 0.08429 0.08425 4.56455 R14 2.07640 -0.00004 0.00000 0.00070 0.00070 2.07710 R15 2.61401 -0.00104 0.00000 -0.00511 -0.00508 2.60894 R16 2.08098 -0.00036 0.00000 -0.00335 -0.00316 2.07782 R17 2.08221 -0.00005 0.00000 0.00007 0.00007 2.08228 R18 2.63909 0.00034 0.00000 0.00310 0.00318 2.64227 R19 2.08218 -0.00010 0.00000 0.00135 0.00135 2.08353 A1 1.77359 -0.00033 0.00000 -0.01530 -0.01512 1.75847 A2 2.08960 0.00002 0.00000 -0.00126 -0.00119 2.08841 A3 2.00666 -0.00016 0.00000 -0.00318 -0.00341 2.00325 A4 1.74119 0.00054 0.00000 0.01142 0.01128 1.75248 A5 2.11592 -0.00002 0.00000 0.00187 0.00205 2.11797 A6 1.58296 0.00022 0.00000 0.00320 0.00294 1.58591 A7 1.57380 0.00013 0.00000 -0.00791 -0.00732 1.56648 A8 1.92543 -0.00048 0.00000 -0.00916 -0.00959 1.91583 A9 1.08710 -0.00038 0.00000 -0.00669 -0.00645 1.08065 A10 2.00816 -0.00001 0.00000 0.01167 0.01170 2.01985 A11 2.09297 0.00002 0.00000 -0.01301 -0.01306 2.07991 A12 1.27274 0.00025 0.00000 -0.01878 -0.01821 1.25452 A13 1.66141 0.00014 0.00000 -0.04395 -0.04387 1.61754 A14 2.09762 0.00006 0.00000 0.00843 0.00835 2.10597 A15 2.03884 0.00003 0.00000 -0.02213 -0.02212 2.01672 A16 2.43980 -0.00017 0.00000 0.01777 0.01733 2.45713 A17 1.75302 -0.00036 0.00000 0.01760 0.01723 1.77026 A18 0.80031 -0.00025 0.00000 0.00466 0.00493 0.80524 A19 2.09779 0.00022 0.00000 -0.00742 -0.00752 2.09027 A20 2.09397 0.00010 0.00000 -0.00081 -0.00083 2.09314 A21 1.91555 -0.00135 0.00000 -0.00565 -0.00621 1.90934 A22 2.00755 -0.00010 0.00000 0.01546 0.01545 2.02300 A23 1.56550 0.00039 0.00000 -0.00976 -0.00966 1.55584 A24 1.30280 0.00043 0.00000 0.00842 0.00841 1.31121 A25 1.60034 0.00053 0.00000 0.00137 0.00176 1.60210 A26 2.07672 0.00049 0.00000 -0.00498 -0.00560 2.07112 A27 1.77651 -0.00078 0.00000 -0.01714 -0.01705 1.75947 A28 1.72368 0.00064 0.00000 0.00293 0.00275 1.72643 A29 2.09468 0.00032 0.00000 0.00363 0.00352 2.09820 A30 2.00360 0.00017 0.00000 -0.00429 -0.00444 1.99915 A31 2.11642 -0.00059 0.00000 -0.01307 -0.01351 2.10291 A32 2.08822 -0.00017 0.00000 0.00125 0.00127 2.08949 A33 2.11432 0.00009 0.00000 -0.00141 -0.00148 2.11284 A34 2.06652 0.00011 0.00000 -0.00030 -0.00027 2.06625 A35 2.11653 0.00045 0.00000 0.00762 0.00756 2.12409 A36 2.08617 -0.00024 0.00000 0.00020 0.00025 2.08641 A37 2.06706 -0.00017 0.00000 -0.00824 -0.00824 2.05882 A38 1.38275 0.00037 0.00000 -0.02061 -0.02100 1.36175 D1 -1.15231 0.00010 0.00000 -0.06737 -0.06747 -1.21978 D2 0.85593 0.00010 0.00000 -0.05579 -0.05586 0.80006 D3 2.99391 0.00010 0.00000 -0.05225 -0.05216 2.94175 D4 -2.81909 0.00005 0.00000 -0.01627 -0.01641 -2.83550 D5 2.97887 0.00000 0.00000 -0.06490 -0.06500 2.91387 D6 -1.29608 -0.00001 0.00000 -0.05332 -0.05339 -1.34947 D7 0.84190 0.00000 0.00000 -0.04979 -0.04969 0.79222 D8 1.31209 -0.00006 0.00000 -0.01380 -0.01394 1.29815 D9 -2.94483 -0.00036 0.00000 0.02115 0.02128 -2.92356 D10 0.01863 -0.00011 0.00000 0.01754 0.01758 0.03621 D11 -1.03394 -0.00039 0.00000 0.00971 0.00997 -1.02397 D12 1.92953 -0.00014 0.00000 0.00609 0.00627 1.93579 D13 0.61248 0.00014 0.00000 0.02906 0.02914 0.64162 D14 -2.70724 0.00038 0.00000 0.02545 0.02544 -2.68180 D15 1.84615 -0.00032 0.00000 0.03210 0.03174 1.87789 D16 -1.74512 0.00020 0.00000 0.05430 0.05391 -1.69121 D17 0.07150 0.00000 0.00000 0.05175 0.05146 0.12297 D18 0.04528 -0.00029 0.00000 0.04097 0.04101 0.08629 D19 2.73720 0.00023 0.00000 0.06317 0.06318 2.80038 D20 -1.72937 0.00003 0.00000 0.06062 0.06073 -1.66863 D21 -2.64537 -0.00045 0.00000 0.02018 0.02015 -2.62522 D22 0.04655 0.00007 0.00000 0.04238 0.04232 0.08886 D23 1.86317 -0.00014 0.00000 0.03983 0.03987 1.90304 D24 1.37528 -0.00020 0.00000 0.02829 0.02854 1.40382 D25 -2.21599 0.00032 0.00000 0.05049 0.05071 -2.16528 D26 -0.39937 0.00012 0.00000 0.04794 0.04827 -0.35110 D27 -1.68499 0.00024 0.00000 -0.00597 -0.00580 -1.69079 D28 3.06134 0.00011 0.00000 -0.03211 -0.03192 3.02942 D29 -0.77805 0.00008 0.00000 -0.06462 -0.06485 -0.84291 D30 -2.17364 0.00016 0.00000 -0.00648 -0.00636 -2.18000 D31 -3.11708 0.00014 0.00000 -0.03853 -0.03854 3.12756 D32 -0.96487 0.00045 0.00000 -0.03912 -0.03925 -1.00413 D33 1.03377 0.00004 0.00000 -0.02512 -0.02513 1.00864 D34 -3.09721 0.00035 0.00000 -0.02571 -0.02584 -3.12305 D35 -0.97381 0.00012 0.00000 -0.04031 -0.04032 -1.01413 D36 1.17839 0.00044 0.00000 -0.04090 -0.04103 1.13737 D37 -1.91283 0.00047 0.00000 0.01173 0.01176 -1.90107 D38 1.04611 0.00075 0.00000 0.00874 0.00864 1.05475 D39 -0.00815 0.00006 0.00000 -0.00575 -0.00579 -0.01394 D40 2.95079 0.00034 0.00000 -0.00874 -0.00891 2.94189 D41 2.72413 -0.00017 0.00000 -0.04584 -0.04582 2.67832 D42 -0.60011 0.00011 0.00000 -0.04883 -0.04894 -0.64905 D43 -2.22239 -0.00055 0.00000 0.00052 0.00044 -2.22195 D44 1.30857 -0.00037 0.00000 0.03677 0.03641 1.34498 D45 0.01005 0.00014 0.00000 0.00611 0.00620 0.01625 D46 -2.95531 -0.00009 0.00000 0.00887 0.00903 -2.94628 D47 2.97121 0.00039 0.00000 0.00331 0.00328 2.97449 D48 0.00584 0.00015 0.00000 0.00607 0.00611 0.01196 Item Value Threshold Converged? Maximum Force 0.006447 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.097411 0.001800 NO RMS Displacement 0.025727 0.001200 NO Predicted change in Energy=-1.585701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478002 -0.130656 0.156796 2 1 0 -2.547186 0.124479 0.180350 3 6 0 -0.671957 1.615146 -0.775406 4 1 0 -1.137572 1.339377 -1.732542 5 1 0 -1.280793 2.244149 -0.112995 6 6 0 0.721415 1.607452 -0.668545 7 1 0 1.335967 1.407100 -1.558017 8 1 0 1.212458 2.169814 0.137487 9 6 0 1.352835 -0.238282 0.144390 10 1 0 2.443038 -0.098442 0.151030 11 6 0 0.640955 -0.206043 1.326851 12 1 0 1.171911 -0.052553 2.280108 13 6 0 -0.755875 -0.143553 1.326401 14 1 0 -1.264168 0.068691 2.281502 15 1 0 -1.164223 -0.722153 -0.716204 16 1 0 0.969012 -0.794669 -0.722840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099456 0.000000 3 C 2.136945 2.579155 0.000000 4 H 2.417952 2.668734 1.099525 0.000000 5 H 2.398203 2.486525 1.097777 1.860660 0.000000 6 C 2.922267 3.688304 1.397485 2.158654 2.173213 7 H 3.636440 4.443637 2.165069 2.480613 3.104218 8 H 3.539931 4.280206 2.166114 3.115971 2.506904 9 C 2.832909 3.917021 2.894996 3.494854 3.628319 10 H 3.921176 4.995287 3.673944 4.293709 4.407307 11 C 2.421712 3.404109 3.075704 3.861525 3.430702 12 H 3.396556 4.274577 3.939192 4.834516 4.125232 13 C 1.374631 2.143379 2.741834 3.420805 2.836992 14 H 2.144723 2.462536 3.476625 4.212270 3.235198 15 H 1.100207 1.852884 2.389309 2.298600 3.029257 16 H 2.683756 3.744894 2.915948 3.164071 3.829876 6 7 8 9 10 6 C 0.000000 7 H 1.099535 0.000000 8 H 1.098663 1.863256 0.000000 9 C 2.113359 2.367648 2.412194 0.000000 10 H 2.558469 2.532411 2.580600 1.099155 0.000000 11 C 2.697563 3.377534 2.717702 1.380589 2.154446 12 H 3.413666 4.109588 3.087295 2.151400 2.480090 13 C 3.037798 3.885897 3.261828 2.419252 3.408310 14 H 3.874674 4.826380 3.891684 3.392666 4.279045 15 H 2.997493 3.390180 3.839386 2.703763 3.762107 16 H 2.415458 2.383267 3.096384 1.099534 1.849631 11 12 13 14 15 11 C 0.000000 12 H 1.101895 0.000000 13 C 1.398227 2.152718 0.000000 14 H 2.148565 2.439095 1.102554 0.000000 15 H 2.774728 3.857950 2.161889 3.101881 0.000000 16 H 2.157623 3.099936 2.756552 3.841686 2.134478 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 0.409269 1.425857 0.483659 2 1 0 0.297561 2.503023 0.293816 3 6 0 -1.478967 0.701451 -0.206511 4 1 0 -1.990187 1.174316 0.644376 5 1 0 -1.381631 1.320481 -1.107866 6 6 0 -1.447392 -0.693012 -0.292772 7 1 0 -1.999665 -1.297908 0.440762 8 1 0 -1.240638 -1.178029 -1.256656 9 6 0 0.363814 -1.406307 0.530045 10 1 0 0.234007 -2.490616 0.405281 11 6 0 1.249997 -0.715720 -0.272323 12 1 0 1.837319 -1.258263 -1.030527 13 6 0 1.261279 0.682229 -0.297816 14 1 0 1.850446 1.180176 -1.085571 15 1 0 0.141373 1.106903 1.501969 16 1 0 0.103418 -1.027070 1.528719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3632738 3.8417408 2.4415006 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 124.8085768901 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= 8.847624 Diff= 0.451D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.456645 Diff=-0.539D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.094423 Diff=-0.362D+00 RMSDP= 0.249D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.047718 Diff=-0.467D-01 RMSDP= 0.270D-03. It= 5 PL= 0.583D-03 DiagD=F ESCF= 3.059849 Diff= 0.121D-01 RMSDP= 0.144D-03. It= 6 PL= 0.257D-03 DiagD=F ESCF= 3.059722 Diff=-0.126D-03 RMSDP= 0.162D-03. It= 7 PL= 0.635D-04 DiagD=F ESCF= 3.059617 Diff=-0.106D-03 RMSDP= 0.423D-04. It= 8 PL= 0.360D-04 DiagD=F ESCF= 3.059648 Diff= 0.307D-04 RMSDP= 0.320D-04. 3-point extrapolation. It= 9 PL= 0.220D-04 DiagD=F ESCF= 3.059642 Diff=-0.504D-05 RMSDP= 0.617D-04. It= 10 PL= 0.734D-04 DiagD=F ESCF= 3.059638 Diff=-0.482D-05 RMSDP= 0.404D-04. It= 11 PL= 0.273D-04 DiagD=F ESCF= 3.059646 Diff= 0.879D-05 RMSDP= 0.304D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.059642 Diff=-0.457D-05 RMSDP= 0.644D-04. 3-point extrapolation. It= 13 PL= 0.290D-05 DiagD=F ESCF= 3.059629 Diff=-0.130D-04 RMSDP= 0.747D-05. It= 14 PL= 0.252D-05 DiagD=F ESCF= 3.059637 Diff= 0.811D-05 RMSDP= 0.546D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.059636 Diff=-0.111D-05 RMSDP= 0.118D-04. It= 16 PL= 0.760D-06 DiagD=F ESCF= 3.059635 Diff=-0.432D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.500D-06 DiagD=F ESCF= 3.059636 Diff= 0.244D-06 RMSDP= 0.990D-06. It= 18 PL= 0.462D-06 DiagD=F ESCF= 3.059636 Diff= 0.154D-07 RMSDP= 0.929D-05. It= 19 PL= 0.979D-06 DiagD=F ESCF= 3.059636 Diff=-0.229D-06 RMSDP= 0.156D-05. It= 20 PL= 0.659D-06 DiagD=F ESCF= 3.059636 Diff= 0.218D-06 RMSDP= 0.118D-05. 3-point extrapolation. It= 21 PL= 0.437D-06 DiagD=F ESCF= 3.059636 Diff=-0.683D-08 RMSDP= 0.309D-05. It= 22 PL= 0.174D-05 DiagD=F ESCF= 3.059636 Diff=-0.290D-08 RMSDP= 0.135D-05. It= 23 PL= 0.489D-06 DiagD=F ESCF= 3.059636 Diff= 0.583D-08 RMSDP= 0.102D-05. It= 24 PL= 0.358D-06 DiagD=F ESCF= 3.059636 Diff=-0.518D-08 RMSDP= 0.281D-05. It= 25 PL= 0.570D-07 DiagD=F ESCF= 3.059636 Diff=-0.229D-07 RMSDP= 0.965D-07. Energy= 0.112441743664 NIter= 26. Dipole moment= -0.209639 -0.013182 0.049547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004551721 0.000764143 -0.007079685 2 1 -0.000249999 -0.000532109 -0.000550932 3 6 0.016287651 -0.003053486 0.001540510 4 1 -0.000344659 0.000923066 0.000047719 5 1 0.000730299 -0.000208113 0.000746999 6 6 -0.016317146 -0.003275025 -0.000506249 7 1 -0.000140819 0.000169354 -0.000009179 8 1 -0.000223390 0.001128485 -0.000819756 9 6 0.001923232 -0.000704115 -0.001072092 10 1 0.000088680 -0.000084903 0.000442949 11 6 -0.002141665 0.000701575 0.002387030 12 1 -0.000117670 0.000352595 -0.000008625 13 6 0.005186916 0.000529200 0.007707306 14 1 -0.000018205 0.000191508 0.000162992 15 1 0.000789558 0.001065241 -0.000776312 16 1 -0.000901059 0.002032585 -0.002212675 ------------------------------------------------------------------- Cartesian Forces: Max 0.016317146 RMS 0.003941662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014359569 RMS 0.001800449 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 12 13 14 16 18 19 20 21 22 23 26 27 28 30 31 32 33 Eigenvalues --- -0.08870 -0.00401 0.00614 0.00938 0.01123 Eigenvalues --- 0.01212 0.01499 0.01653 0.01969 0.02219 Eigenvalues --- 0.02244 0.02336 0.02511 0.03207 0.03261 Eigenvalues --- 0.03777 0.04359 0.04526 0.04826 0.05528 Eigenvalues --- 0.05951 0.06284 0.06964 0.07995 0.10129 Eigenvalues --- 0.10298 0.10943 0.15103 0.29089 0.29711 Eigenvalues --- 0.31099 0.31151 0.31295 0.34199 0.36667 Eigenvalues --- 0.37105 0.38620 0.40051 0.40740 0.45635 Eigenvalues --- 0.56096 0.753561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00706 0.54766 -0.13340 -0.03108 -0.00219 R6 R7 R8 R9 R10 1 -0.00640 -0.17933 0.10670 0.00734 -0.00150 R11 R12 R13 R14 R15 1 -0.00025 0.50493 0.12287 -0.00035 -0.14177 R16 R17 R18 R19 A1 1 -0.02846 0.00112 0.11647 0.00338 -0.00822 A2 A3 A4 A5 A6 1 0.02771 -0.01294 0.00974 0.06183 -0.06251 A7 A8 A9 A10 A11 1 -0.07406 0.00270 -0.04698 -0.02420 0.02446 A12 A13 A14 A15 A16 1 -0.06064 -0.02166 0.05148 -0.10518 -0.07587 A17 A18 A19 A20 A21 1 0.03058 -0.00871 0.05114 0.02552 -0.02711 A22 A23 A24 A25 A26 1 -0.02837 -0.02740 -0.01742 -0.06943 -0.08872 A27 A28 A29 A30 A31 1 -0.00571 0.05137 0.04071 -0.00612 0.01558 A32 A33 A34 A35 A36 1 0.01907 0.01885 -0.03446 0.02728 0.02014 A37 A38 D1 D2 D3 1 -0.04403 0.13102 0.00643 -0.01901 0.00610 D4 D5 D6 D7 D8 1 -0.00277 -0.02389 -0.04934 -0.02423 -0.03310 D9 D10 D11 D12 D13 1 0.01540 0.03293 0.02264 0.04017 -0.19134 D14 D15 D16 D17 D18 1 -0.17381 -0.06178 0.05906 -0.03396 0.00234 D19 D20 D21 D22 D23 1 0.12317 0.03016 -0.12807 -0.00723 -0.10025 D24 D25 D26 D27 D28 1 -0.04961 0.07122 -0.02179 0.09755 0.15929 D29 D30 D31 D32 D33 1 -0.04238 0.08749 -0.00524 0.05335 -0.04399 D34 D35 D36 D37 D38 1 0.01460 -0.01495 0.04364 -0.03380 -0.01572 D39 D40 D41 D42 D43 1 0.00789 0.02597 0.13494 0.15302 0.11982 D44 D45 D46 D47 D48 1 -0.01153 0.00543 -0.01813 0.02874 0.00518 RFO step: Lambda0=5.975847902D-07 Lambda=-4.01278782D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02877649 RMS(Int)= 0.00057865 Iteration 2 RMS(Cart)= 0.00060647 RMS(Int)= 0.00024112 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00024112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07767 0.00011 0.00000 0.00011 0.00011 2.07778 R2 4.03824 -0.00085 0.00000 -0.00276 -0.00290 4.03534 R3 2.59768 0.00792 0.00000 -0.01171 -0.01162 2.58605 R4 2.07909 0.00045 0.00000 0.00036 0.00064 2.07973 R5 2.07780 -0.00013 0.00000 -0.00142 -0.00142 2.07638 R6 2.07450 -0.00007 0.00000 -0.00057 -0.00057 2.07392 R7 2.64086 -0.01436 0.00000 0.02094 0.02096 2.66182 R8 4.51514 -0.00076 0.00000 -0.00679 -0.00682 4.50832 R9 5.51034 -0.00266 0.00000 -0.03466 -0.03480 5.47554 R10 2.07782 -0.00010 0.00000 -0.00102 -0.00102 2.07680 R11 2.07617 -0.00012 0.00000 -0.00105 -0.00105 2.07512 R12 3.99367 0.00072 0.00000 -0.00300 -0.00271 3.99096 R13 4.56455 -0.00032 0.00000 -0.07710 -0.07738 4.48717 R14 2.07710 0.00008 0.00000 -0.00073 -0.00073 2.07638 R15 2.60894 0.00278 0.00000 -0.00404 -0.00402 2.60492 R16 2.07782 0.00142 0.00000 -0.00452 -0.00435 2.07347 R17 2.08228 -0.00002 0.00000 -0.00039 -0.00039 2.08189 R18 2.64227 -0.00185 0.00000 0.00324 0.00335 2.64562 R19 2.08353 0.00019 0.00000 -0.00008 -0.00008 2.08344 A1 1.75847 0.00099 0.00000 -0.00134 -0.00104 1.75743 A2 2.08841 -0.00001 0.00000 0.00563 0.00562 2.09403 A3 2.00325 0.00047 0.00000 -0.00525 -0.00546 1.99779 A4 1.75248 -0.00143 0.00000 -0.00563 -0.00609 1.74638 A5 2.11797 -0.00019 0.00000 0.00330 0.00355 2.12152 A6 1.58591 -0.00038 0.00000 -0.00598 -0.00584 1.58006 A7 1.56648 -0.00043 0.00000 0.01639 0.01714 1.58361 A8 1.91583 0.00116 0.00000 0.00009 -0.00063 1.91520 A9 1.08065 0.00094 0.00000 -0.00769 -0.00734 1.07331 A10 2.01985 0.00013 0.00000 0.00206 0.00221 2.02206 A11 2.07991 -0.00008 0.00000 0.00398 0.00398 2.08390 A12 1.25452 -0.00012 0.00000 0.01366 0.01424 1.26876 A13 1.61754 -0.00012 0.00000 0.04094 0.04089 1.65843 A14 2.10597 -0.00021 0.00000 -0.01015 -0.01038 2.09559 A15 2.01672 -0.00004 0.00000 0.02697 0.02700 2.04372 A16 2.45713 0.00018 0.00000 -0.02717 -0.02763 2.42950 A17 1.77026 0.00052 0.00000 -0.02428 -0.02470 1.74556 A18 0.80524 0.00033 0.00000 -0.01052 -0.01009 0.79515 A19 2.09027 -0.00047 0.00000 -0.00342 -0.00331 2.08696 A20 2.09314 -0.00034 0.00000 -0.00059 -0.00064 2.09250 A21 1.90934 0.00291 0.00000 -0.00325 -0.00397 1.90538 A22 2.02300 0.00024 0.00000 0.00214 0.00212 2.02512 A23 1.55584 -0.00063 0.00000 0.01367 0.01380 1.56964 A24 1.31121 -0.00105 0.00000 -0.00849 -0.00835 1.30286 A25 1.60210 -0.00099 0.00000 -0.00504 -0.00455 1.59755 A26 2.07112 -0.00062 0.00000 0.00076 0.00061 2.07173 A27 1.75947 0.00188 0.00000 0.00687 0.00694 1.76640 A28 1.72643 -0.00155 0.00000 0.01823 0.01799 1.74442 A29 2.09820 -0.00082 0.00000 0.00616 0.00602 2.10422 A30 1.99915 -0.00046 0.00000 0.00376 0.00364 2.00279 A31 2.10291 0.00160 0.00000 -0.00468 -0.00450 2.09841 A32 2.08949 0.00025 0.00000 0.00304 0.00307 2.09256 A33 2.11284 -0.00014 0.00000 -0.00326 -0.00327 2.10957 A34 2.06625 -0.00016 0.00000 0.00096 0.00092 2.06717 A35 2.12409 -0.00116 0.00000 -0.00098 -0.00091 2.12318 A36 2.08641 0.00054 0.00000 0.00262 0.00257 2.08898 A37 2.05882 0.00054 0.00000 -0.00128 -0.00133 2.05749 A38 1.36175 -0.00109 0.00000 0.01932 0.01892 1.38068 D1 -1.21978 0.00053 0.00000 0.06371 0.06366 -1.15611 D2 0.80006 0.00064 0.00000 0.06600 0.06608 0.86614 D3 2.94175 0.00050 0.00000 0.06194 0.06198 3.00373 D4 -2.83550 0.00047 0.00000 0.01405 0.01388 -2.82162 D5 2.91387 0.00070 0.00000 0.06008 0.06009 2.97396 D6 -1.34947 0.00082 0.00000 0.06237 0.06250 -1.28697 D7 0.79222 0.00067 0.00000 0.05831 0.05841 0.85062 D8 1.29815 0.00064 0.00000 0.01042 0.01030 1.30845 D9 -2.92356 0.00042 0.00000 -0.00984 -0.00961 -2.93316 D10 0.03621 -0.00006 0.00000 -0.00764 -0.00759 0.02862 D11 -1.02397 0.00066 0.00000 -0.01303 -0.01277 -1.03674 D12 1.93579 0.00019 0.00000 -0.01083 -0.01075 1.92504 D13 0.64162 -0.00042 0.00000 -0.01867 -0.01868 0.62294 D14 -2.68180 -0.00089 0.00000 -0.01647 -0.01666 -2.69846 D15 1.87789 0.00048 0.00000 -0.05211 -0.05243 1.82545 D16 -1.69121 -0.00097 0.00000 -0.05653 -0.05673 -1.74794 D17 0.12297 -0.00040 0.00000 -0.06540 -0.06546 0.05751 D18 0.08629 0.00023 0.00000 -0.04667 -0.04669 0.03960 D19 2.80038 -0.00122 0.00000 -0.05109 -0.05099 2.74939 D20 -1.66863 -0.00065 0.00000 -0.05996 -0.05972 -1.72835 D21 -2.62522 0.00063 0.00000 -0.03636 -0.03641 -2.66164 D22 0.08886 -0.00082 0.00000 -0.04078 -0.04070 0.04816 D23 1.90304 -0.00026 0.00000 -0.04965 -0.04943 1.85361 D24 1.40382 0.00036 0.00000 -0.04346 -0.04325 1.36057 D25 -2.16528 -0.00109 0.00000 -0.04789 -0.04754 -2.21282 D26 -0.35110 -0.00053 0.00000 -0.05676 -0.05627 -0.40737 D27 -1.69079 -0.00037 0.00000 -0.00606 -0.00599 -1.69677 D28 3.02942 -0.00006 0.00000 0.02298 0.02333 3.05275 D29 -0.84291 0.00025 0.00000 0.06563 0.06490 -0.77801 D30 -2.18000 0.00008 0.00000 -0.00835 -0.00833 -2.18833 D31 3.12756 0.00008 0.00000 0.03973 0.03971 -3.11591 D32 -1.00413 -0.00072 0.00000 0.05448 0.05464 -0.94948 D33 1.00864 0.00026 0.00000 0.03855 0.03850 1.04715 D34 -3.12305 -0.00054 0.00000 0.05330 0.05344 -3.06961 D35 -1.01413 0.00004 0.00000 0.03602 0.03602 -0.97811 D36 1.13737 -0.00076 0.00000 0.05077 0.05095 1.18832 D37 -1.90107 -0.00104 0.00000 -0.00996 -0.01023 -1.91130 D38 1.05475 -0.00143 0.00000 -0.00515 -0.00552 1.04923 D39 -0.01394 -0.00009 0.00000 0.01266 0.01263 -0.00130 D40 2.94189 -0.00048 0.00000 0.01747 0.01734 2.95923 D41 2.67832 0.00060 0.00000 0.02702 0.02697 2.70529 D42 -0.64905 0.00021 0.00000 0.03183 0.03168 -0.61736 D43 -2.22195 0.00092 0.00000 -0.00423 -0.00427 -2.22622 D44 1.34498 0.00039 0.00000 -0.01857 -0.01856 1.32642 D45 0.01625 -0.00048 0.00000 0.00053 0.00036 0.01661 D46 -2.94628 -0.00002 0.00000 -0.00203 -0.00202 -2.94829 D47 2.97449 -0.00083 0.00000 0.00550 0.00523 2.97972 D48 0.01196 -0.00037 0.00000 0.00294 0.00286 0.01482 Item Value Threshold Converged? Maximum Force 0.014360 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.104871 0.001800 NO RMS Displacement 0.028831 0.001200 NO Predicted change in Energy=-2.359184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469159 -0.143790 0.147530 2 1 0 -2.542740 0.093567 0.152013 3 6 0 -0.676822 1.621578 -0.755611 4 1 0 -1.178786 1.375292 -1.701484 5 1 0 -1.247602 2.250401 -0.060457 6 6 0 0.730145 1.597514 -0.692793 7 1 0 1.309703 1.369795 -1.598356 8 1 0 1.253284 2.173601 0.081992 9 6 0 1.354961 -0.229137 0.163464 10 1 0 2.445810 -0.097875 0.174217 11 6 0 0.633926 -0.200541 1.337965 12 1 0 1.153039 -0.046171 2.297345 13 6 0 -0.765012 -0.148688 1.320939 14 1 0 -1.284900 0.059420 2.270643 15 1 0 -1.133393 -0.719865 -0.728025 16 1 0 0.965362 -0.765246 -0.711017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099516 0.000000 3 C 2.135412 2.576868 0.000000 4 H 2.410556 2.634130 1.098772 0.000000 5 H 2.413400 2.524769 1.097473 1.861054 0.000000 6 C 2.928347 3.699639 1.408574 2.170451 2.176601 7 H 3.614018 4.419713 2.172532 2.490631 3.111335 8 H 3.575792 4.329116 2.175228 3.119783 2.506116 9 C 2.825454 3.911055 2.897929 3.531586 3.601609 10 H 3.915329 4.992272 3.684011 4.338914 4.383009 11 C 2.417296 3.403555 3.069404 3.873942 3.391585 12 H 3.392220 4.275600 3.930689 4.842375 4.073886 13 C 1.368480 2.141353 2.730143 3.410097 2.810120 14 H 2.140760 2.464126 3.459524 4.185758 3.199346 15 H 1.100544 1.849973 2.385702 2.310706 3.046501 16 H 2.655221 3.713376 2.897532 3.187523 3.796652 6 7 8 9 10 6 C 0.000000 7 H 1.098994 0.000000 8 H 1.098108 1.863560 0.000000 9 C 2.111925 2.379631 2.406269 0.000000 10 H 2.563115 2.566478 2.567144 1.098770 0.000000 11 C 2.714081 3.397736 2.756379 1.378464 2.155870 12 H 3.438236 4.148010 3.137711 2.151208 2.486283 13 C 3.056113 3.890053 3.316856 2.416714 3.409829 14 H 3.899755 4.839235 3.962617 3.390035 4.282283 15 H 2.973930 3.330596 3.837251 2.688396 3.743208 16 H 2.374510 2.337593 3.057546 1.097232 1.849527 11 12 13 14 15 11 C 0.000000 12 H 1.101688 0.000000 13 C 1.400002 2.154715 0.000000 14 H 2.149270 2.440371 1.102511 0.000000 15 H 2.767929 3.851558 2.158751 3.101975 0.000000 16 H 2.151063 3.098795 2.739194 3.825447 2.099314 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 -0.466375 -1.400886 0.494083 2 1 0 -0.397026 -2.485166 0.325372 3 6 0 1.439336 -0.764628 -0.229400 4 1 0 1.940142 -1.299213 0.589571 5 1 0 1.294151 -1.335507 -1.155393 6 6 0 1.487728 0.642583 -0.268106 7 1 0 2.056258 1.187053 0.498780 8 1 0 1.334687 1.169465 -1.219323 9 6 0 -0.311847 1.420243 0.517389 10 1 0 -0.146633 2.500251 0.400841 11 6 0 -1.223759 0.760738 -0.278621 12 1 0 -1.794238 1.318673 -1.038213 13 6 0 -1.287157 -0.637771 -0.291225 14 1 0 -1.896830 -1.119285 -1.073512 15 1 0 -0.170518 -1.076825 1.503365 16 1 0 -0.047555 1.018884 1.503786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704130 3.8367727 2.4381358 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 124.8132611078 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= 100.139696 Diff= 0.958D+02 RMSDP= 0.243D+00. It= 2 PL= 0.464D-01 DiagD=T ESCF= 19.664375 Diff=-0.805D+02 RMSDP= 0.451D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.970448 Diff=-0.137D+02 RMSDP= 0.410D-01. It= 4 PL= 0.620D-02 DiagD=F ESCF= -0.640239 Diff=-0.661D+01 RMSDP= 0.672D-02. It= 5 PL= 0.470D-02 DiagD=F ESCF= 3.134367 Diff= 0.377D+01 RMSDP= 0.311D-02. It= 6 PL= 0.160D-02 DiagD=F ESCF= 3.079340 Diff=-0.550D-01 RMSDP= 0.165D-02. It= 7 PL= 0.566D-03 DiagD=F ESCF= 3.067400 Diff=-0.119D-01 RMSDP= 0.544D-03. It= 8 PL= 0.276D-03 DiagD=F ESCF= 3.069304 Diff= 0.190D-02 RMSDP= 0.374D-03. It= 9 PL= 0.185D-03 DiagD=F ESCF= 3.068653 Diff=-0.652D-03 RMSDP= 0.709D-03. It= 10 PL= 0.745D-04 DiagD=F ESCF= 3.067087 Diff=-0.157D-02 RMSDP= 0.125D-03. 4-point extrapolation. It= 11 PL= 0.385D-04 DiagD=F ESCF= 3.067898 Diff= 0.811D-03 RMSDP= 0.658D-04. It= 12 PL= 0.205D-04 DiagD=F ESCF= 3.067993 Diff= 0.944D-04 RMSDP= 0.857D-04. It= 13 PL= 0.125D-04 DiagD=F ESCF= 3.067852 Diff=-0.140D-03 RMSDP= 0.294D-04. It= 14 PL= 0.861D-05 DiagD=F ESCF= 3.067857 Diff= 0.449D-05 RMSDP= 0.200D-04. 3-point extrapolation. It= 15 PL= 0.662D-05 DiagD=F ESCF= 3.067855 Diff=-0.191D-05 RMSDP= 0.466D-04. It= 16 PL= 0.282D-04 DiagD=F ESCF= 3.067854 Diff=-0.125D-05 RMSDP= 0.216D-04. It= 17 PL= 0.960D-05 DiagD=F ESCF= 3.067856 Diff= 0.246D-05 RMSDP= 0.185D-04. It= 18 PL= 0.636D-05 DiagD=F ESCF= 3.067855 Diff=-0.158D-05 RMSDP= 0.416D-04. It= 19 PL= 0.434D-05 DiagD=F ESCF= 3.067850 Diff=-0.511D-05 RMSDP= 0.494D-05. 4-point extrapolation. It= 20 PL= 0.270D-05 DiagD=F ESCF= 3.067853 Diff= 0.320D-05 RMSDP= 0.203D-05. It= 21 PL= 0.565D-06 DiagD=F ESCF= 3.067853 Diff= 0.229D-06 RMSDP= 0.200D-05. It= 22 PL= 0.546D-06 DiagD=F ESCF= 3.067853 Diff=-0.263D-06 RMSDP= 0.101D-05. It= 23 PL= 0.335D-06 DiagD=F ESCF= 3.067853 Diff=-0.267D-08 RMSDP= 0.726D-06. 3-point extrapolation. It= 24 PL= 0.242D-06 DiagD=F ESCF= 3.067853 Diff=-0.252D-08 RMSDP= 0.162D-05. It= 25 PL= 0.102D-05 DiagD=F ESCF= 3.067853 Diff=-0.179D-08 RMSDP= 0.794D-06. It= 26 PL= 0.350D-06 DiagD=F ESCF= 3.067853 Diff= 0.349D-08 RMSDP= 0.677D-06. It= 27 PL= 0.239D-06 DiagD=F ESCF= 3.067853 Diff=-0.213D-08 RMSDP= 0.152D-05. It= 28 PL= 0.162D-06 DiagD=F ESCF= 3.067853 Diff=-0.681D-08 RMSDP= 0.182D-06. 4-point extrapolation. It= 29 PL= 0.839D-07 DiagD=F ESCF= 3.067853 Diff= 0.425D-08 RMSDP= 0.754D-07. Energy= 0.112743717260 NIter= 30. Dipole moment= 0.214738 -0.003154 0.048126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008349631 0.001502365 -0.013589569 2 1 -0.000375243 -0.000382822 -0.000244111 3 6 0.027753654 -0.002389576 0.001661048 4 1 0.000193894 0.000403386 0.000072715 5 1 0.000530045 -0.000365381 0.000571897 6 6 -0.027906732 -0.002414160 -0.000024305 7 1 -0.000292627 0.000392398 -0.000029575 8 1 -0.000579753 0.000809603 -0.000577475 9 6 0.002834278 0.000272888 -0.002542287 10 1 0.000071727 0.000175736 0.000549426 11 6 -0.003396882 0.001073235 0.004129569 12 1 -0.000135011 0.000221499 0.000013421 13 6 0.009476178 0.000609831 0.013762792 14 1 -0.000071264 0.000107143 0.000381962 15 1 0.000620792 0.000667719 -0.000723752 16 1 -0.000373426 -0.000683865 -0.003411755 ------------------------------------------------------------------- Cartesian Forces: Max 0.027906732 RMS 0.006709644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024510851 RMS 0.003087649 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 12 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.08967 -0.02554 0.00488 0.00937 0.01088 Eigenvalues --- 0.01196 0.01493 0.01548 0.01712 0.02170 Eigenvalues --- 0.02267 0.02323 0.02516 0.03182 0.03279 Eigenvalues --- 0.03775 0.04364 0.04468 0.04739 0.05549 Eigenvalues --- 0.05967 0.06297 0.06988 0.08027 0.10134 Eigenvalues --- 0.10314 0.10965 0.15209 0.29201 0.30056 Eigenvalues --- 0.31124 0.31212 0.32973 0.34200 0.36791 Eigenvalues --- 0.37203 0.39875 0.40589 0.42768 0.51790 Eigenvalues --- 0.56167 0.754031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00742 0.55537 -0.12644 -0.03003 -0.00253 R6 R7 R8 R9 R10 1 -0.00718 -0.18710 0.13499 0.02872 -0.00176 R11 R12 R13 R14 R15 1 -0.00080 0.50062 0.13379 -0.00049 -0.14168 R16 R17 R18 R19 A1 1 -0.02579 0.00109 0.11428 0.00385 -0.01300 A2 A3 A4 A5 A6 1 0.02537 -0.01403 0.00778 0.06153 -0.06444 A7 A8 A9 A10 A11 1 -0.06940 0.00024 -0.04996 -0.01590 0.01789 A12 A13 A14 A15 A16 1 -0.06237 -0.01970 0.05165 -0.10161 -0.07754 A17 A18 A19 A20 A21 1 0.02736 -0.00690 0.04786 0.02369 -0.02220 A22 A23 A24 A25 A26 1 -0.02018 -0.03136 -0.02154 -0.07547 -0.10005 A27 A28 A29 A30 A31 1 -0.00698 0.05316 0.04328 -0.00935 0.00906 A32 A33 A34 A35 A36 1 0.02105 0.01612 -0.03407 0.02971 0.01962 A37 A38 D1 D2 D3 1 -0.04652 0.12112 0.00351 -0.01475 0.01153 D4 D5 D6 D7 D8 1 -0.01127 -0.02198 -0.04024 -0.01396 -0.03676 D9 D10 D11 D12 D13 1 0.02508 0.03874 0.02417 0.03784 -0.17794 D14 D15 D16 D17 D18 1 -0.16427 -0.07317 0.05572 -0.04225 -0.00166 D19 D20 D21 D22 D23 1 0.12723 0.02926 -0.13454 -0.00565 -0.10362 D24 D25 D26 D27 D28 1 -0.05793 0.07096 -0.02701 0.08702 0.15531 D29 D30 D31 D32 D33 1 -0.03699 0.07707 0.00045 0.06367 -0.03377 D34 D35 D36 D37 D38 1 0.02945 -0.01177 0.05145 -0.03522 -0.01873 D39 D40 D41 D42 D43 1 0.00986 0.02635 0.12167 0.13816 0.11839 D44 D45 D46 D47 D48 1 0.00049 0.00590 -0.01392 0.02766 0.00784 RFO step: Lambda0=4.158351326D-06 Lambda=-2.56297033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.019 Iteration 1 RMS(Cart)= 0.02441072 RMS(Int)= 0.00065179 Iteration 2 RMS(Cart)= 0.00056984 RMS(Int)= 0.00028493 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00028 0.00000 0.00086 0.00086 2.07864 R2 4.03534 -0.00110 0.00000 0.02654 0.02691 4.06225 R3 2.58605 0.01441 0.00000 0.01462 0.01477 2.60082 R4 2.07973 0.00055 0.00000 0.00026 0.00042 2.08014 R5 2.07638 -0.00024 0.00000 -0.00016 -0.00016 2.07622 R6 2.07392 -0.00012 0.00000 -0.00237 -0.00237 2.07155 R7 2.66182 -0.02451 0.00000 -0.01603 -0.01634 2.64548 R8 4.50832 -0.00042 0.00000 0.10882 0.10859 4.61692 R9 5.47554 -0.00311 0.00000 0.11309 0.11285 5.58839 R10 2.07680 -0.00021 0.00000 -0.00011 -0.00011 2.07669 R11 2.07512 -0.00026 0.00000 -0.00087 -0.00087 2.07426 R12 3.99096 0.00113 0.00000 -0.02995 -0.03026 3.96070 R13 4.48717 0.00093 0.00000 0.05969 0.06003 4.54720 R14 2.07638 0.00010 0.00000 -0.00021 -0.00021 2.07617 R15 2.60492 0.00472 0.00000 0.00641 0.00639 2.61131 R16 2.07347 0.00272 0.00000 0.00469 0.00486 2.07833 R17 2.08189 -0.00002 0.00000 0.00014 0.00014 2.08203 R18 2.64562 -0.00312 0.00000 -0.00645 -0.00631 2.63931 R19 2.08344 0.00038 0.00000 0.00128 0.00128 2.08473 A1 1.75743 0.00167 0.00000 -0.02029 -0.02062 1.73681 A2 2.09403 -0.00002 0.00000 -0.00762 -0.00784 2.08620 A3 1.99779 0.00072 0.00000 0.00130 0.00132 1.99911 A4 1.74638 -0.00243 0.00000 -0.01136 -0.01120 1.73518 A5 2.12152 -0.00039 0.00000 0.00171 0.00172 2.12324 A6 1.58006 -0.00074 0.00000 -0.01922 -0.01923 1.56083 A7 1.58361 -0.00067 0.00000 0.02538 0.02581 1.60942 A8 1.91520 0.00188 0.00000 -0.00776 -0.00865 1.90655 A9 1.07331 0.00159 0.00000 -0.01379 -0.01357 1.05974 A10 2.02206 0.00032 0.00000 0.02001 0.02013 2.04219 A11 2.08390 -0.00030 0.00000 -0.01583 -0.01604 2.06785 A12 1.26876 -0.00038 0.00000 -0.01022 -0.01029 1.25848 A13 1.65843 -0.00053 0.00000 0.00669 0.00672 1.66515 A14 2.09559 -0.00023 0.00000 -0.00180 -0.00170 2.09389 A15 2.04372 -0.00028 0.00000 0.01650 0.01659 2.06031 A16 2.42950 0.00046 0.00000 -0.01728 -0.01753 2.41197 A17 1.74556 0.00102 0.00000 -0.01378 -0.01412 1.73144 A18 0.79515 0.00072 0.00000 0.00064 0.00102 0.79617 A19 2.08696 -0.00090 0.00000 -0.01398 -0.01393 2.07303 A20 2.09250 -0.00057 0.00000 -0.00116 -0.00110 2.09140 A21 1.90538 0.00516 0.00000 0.01763 0.01725 1.92263 A22 2.02512 0.00059 0.00000 0.02369 0.02350 2.04862 A23 1.56964 -0.00124 0.00000 -0.00582 -0.00564 1.56400 A24 1.30286 -0.00195 0.00000 -0.02116 -0.02052 1.28234 A25 1.59755 -0.00195 0.00000 -0.02947 -0.02917 1.56838 A26 2.07173 -0.00144 0.00000 -0.03687 -0.03716 2.03457 A27 1.76640 0.00302 0.00000 -0.00541 -0.00567 1.76073 A28 1.74442 -0.00278 0.00000 0.01543 0.01551 1.75993 A29 2.10422 -0.00140 0.00000 0.00604 0.00584 2.11006 A30 2.00279 -0.00096 0.00000 -0.00693 -0.00768 1.99511 A31 2.09841 0.00270 0.00000 -0.02266 -0.02349 2.07492 A32 2.09256 0.00035 0.00000 0.00174 0.00197 2.09453 A33 2.10957 -0.00017 0.00000 -0.00151 -0.00202 2.10755 A34 2.06717 -0.00030 0.00000 -0.00093 -0.00069 2.06648 A35 2.12318 -0.00202 0.00000 0.00514 0.00481 2.12799 A36 2.08898 0.00100 0.00000 -0.00290 -0.00275 2.08623 A37 2.05749 0.00086 0.00000 -0.00424 -0.00411 2.05338 A38 1.38068 -0.00244 0.00000 -0.05492 -0.05522 1.32545 D1 -1.15611 0.00029 0.00000 -0.00854 -0.00832 -1.16443 D2 0.86614 0.00058 0.00000 0.01153 0.01159 0.87773 D3 3.00373 0.00049 0.00000 0.01868 0.01879 3.02252 D4 -2.82162 0.00055 0.00000 -0.02722 -0.02746 -2.84908 D5 2.97396 0.00058 0.00000 0.01035 0.01022 2.98418 D6 -1.28697 0.00088 0.00000 0.03043 0.03013 -1.25684 D7 0.85062 0.00079 0.00000 0.03757 0.03733 0.88795 D8 1.30845 0.00085 0.00000 -0.00833 -0.00892 1.29954 D9 -2.93316 0.00092 0.00000 0.03795 0.03780 -2.89536 D10 0.02862 -0.00002 0.00000 0.02438 0.02428 0.05290 D11 -1.03674 0.00132 0.00000 0.00277 0.00274 -1.03401 D12 1.92504 0.00038 0.00000 -0.01079 -0.01078 1.91426 D13 0.62294 -0.00011 0.00000 0.05073 0.05086 0.67380 D14 -2.69846 -0.00105 0.00000 0.03716 0.03734 -2.66112 D15 1.82545 0.00083 0.00000 -0.05466 -0.05484 1.77061 D16 -1.74794 -0.00131 0.00000 -0.02665 -0.02666 -1.77460 D17 0.05751 -0.00056 0.00000 -0.05232 -0.05228 0.00523 D18 0.03960 0.00067 0.00000 -0.01783 -0.01803 0.02157 D19 2.74939 -0.00148 0.00000 0.01018 0.01015 2.75954 D20 -1.72835 -0.00072 0.00000 -0.01549 -0.01546 -1.74381 D21 -2.66164 0.00114 0.00000 -0.02885 -0.02906 -2.69069 D22 0.04816 -0.00100 0.00000 -0.00084 -0.00087 0.04729 D23 1.85361 -0.00025 0.00000 -0.02651 -0.02649 1.82712 D24 1.36057 0.00077 0.00000 -0.03757 -0.03768 1.32289 D25 -2.21282 -0.00137 0.00000 -0.00956 -0.00950 -2.22232 D26 -0.40737 -0.00062 0.00000 -0.03524 -0.03512 -0.44249 D27 -1.69677 -0.00083 0.00000 -0.04383 -0.04391 -1.74068 D28 3.05275 -0.00045 0.00000 -0.01671 -0.01646 3.03629 D29 -0.77801 -0.00006 0.00000 0.01303 0.01295 -0.76505 D30 -2.18833 0.00007 0.00000 -0.04012 -0.03986 -2.22819 D31 -3.11591 0.00005 0.00000 0.03623 0.03639 -3.07953 D32 -0.94948 -0.00140 0.00000 0.04639 0.04629 -0.90319 D33 1.04715 0.00044 0.00000 0.04997 0.05017 1.09731 D34 -3.06961 -0.00102 0.00000 0.06012 0.06008 -3.00953 D35 -0.97811 -0.00009 0.00000 0.02679 0.02678 -0.95134 D36 1.18832 -0.00155 0.00000 0.03694 0.03668 1.22500 D37 -1.91130 -0.00159 0.00000 -0.00633 -0.00628 -1.91758 D38 1.04923 -0.00238 0.00000 -0.01098 -0.01107 1.03816 D39 -0.00130 -0.00035 0.00000 0.00003 -0.00009 -0.00139 D40 2.95923 -0.00114 0.00000 -0.00463 -0.00488 2.95435 D41 2.70529 0.00030 0.00000 -0.06419 -0.06404 2.64125 D42 -0.61736 -0.00049 0.00000 -0.06885 -0.06883 -0.68619 D43 -2.22622 0.00161 0.00000 -0.01135 -0.01180 -2.23803 D44 1.32642 0.00117 0.00000 0.04594 0.04454 1.37095 D45 0.01661 -0.00079 0.00000 -0.00066 -0.00049 0.01612 D46 -2.94829 0.00011 0.00000 0.01256 0.01268 -2.93562 D47 2.97972 -0.00149 0.00000 -0.00498 -0.00492 2.97479 D48 0.01482 -0.00059 0.00000 0.00824 0.00824 0.02305 Item Value Threshold Converged? Maximum Force 0.024511 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.083306 0.001800 NO RMS Displacement 0.024417 0.001200 NO Predicted change in Energy=-1.626004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469653 -0.154010 0.130015 2 1 0 -2.538593 0.105311 0.137609 3 6 0 -0.674178 1.643635 -0.739870 4 1 0 -1.182720 1.399364 -1.682647 5 1 0 -1.218257 2.278210 -0.030655 6 6 0 0.724394 1.593943 -0.703459 7 1 0 1.268555 1.333015 -1.621863 8 1 0 1.270893 2.156443 0.064503 9 6 0 1.360862 -0.203199 0.167192 10 1 0 2.449247 -0.053791 0.179274 11 6 0 0.630630 -0.196472 1.340312 12 1 0 1.139379 -0.041117 2.305152 13 6 0 -0.765347 -0.162834 1.312414 14 1 0 -1.291582 0.041002 2.260335 15 1 0 -1.150573 -0.752634 -0.736886 16 1 0 0.994757 -0.797009 -0.683059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099971 0.000000 3 C 2.149652 2.571469 0.000000 4 H 2.404381 2.612719 1.098686 0.000000 5 H 2.450451 2.548155 1.096218 1.871553 0.000000 6 C 2.926408 3.683817 1.399929 2.152616 2.166744 7 H 3.574648 4.370055 2.156064 2.452926 3.099931 8 H 3.585119 4.327201 2.166400 3.105788 2.493943 9 C 2.831186 3.911751 2.893949 3.529861 3.584464 10 H 3.920492 4.990551 3.671766 4.332389 4.351194 11 C 2.424420 3.403166 3.068497 3.869524 3.379643 12 H 3.398678 4.271669 3.924224 4.834219 4.048916 13 C 1.376297 2.143938 2.735601 3.403683 2.822705 14 H 2.146625 2.462749 3.457000 4.171823 3.202985 15 H 1.100764 1.851326 2.443166 2.350870 3.112773 16 H 2.673548 3.737946 2.957248 3.250329 3.844481 6 7 8 9 10 6 C 0.000000 7 H 1.098936 0.000000 8 H 1.097649 1.876664 0.000000 9 C 2.095910 2.359913 2.363588 0.000000 10 H 2.543495 2.561516 2.507354 1.098659 0.000000 11 C 2.718709 3.394225 2.752061 1.381845 2.162345 12 H 3.449257 4.162496 3.141190 2.155505 2.497053 13 C 3.060938 3.870957 3.329054 2.415352 3.410207 14 H 3.906388 4.826496 3.982844 3.387675 4.281776 15 H 3.003838 3.314408 3.868908 2.725167 3.779740 16 H 2.406276 2.343784 3.059081 1.099804 1.847034 11 12 13 14 15 11 C 0.000000 12 H 1.101761 0.000000 13 C 1.396661 2.151354 0.000000 14 H 2.144233 2.432761 1.103189 0.000000 15 H 2.792267 3.873517 2.167001 3.103719 0.000000 16 H 2.141790 3.085724 2.735335 3.820102 2.146464 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 -0.484283 -1.398057 0.503404 2 1 0 -0.415421 -2.478749 0.310277 3 6 0 1.430841 -0.779450 -0.251996 4 1 0 1.918445 -1.331801 0.563026 5 1 0 1.279293 -1.315835 -1.195933 6 6 0 1.499544 0.618776 -0.245381 7 1 0 2.054934 1.117324 0.561249 8 1 0 1.356897 1.176848 -1.179748 9 6 0 -0.283977 1.426035 0.503102 10 1 0 -0.093097 2.500901 0.379491 11 6 0 -1.214368 0.775374 -0.284622 12 1 0 -1.777551 1.335139 -1.048405 13 6 0 -1.299831 -0.618669 -0.285031 14 1 0 -1.913465 -1.093734 -1.069118 15 1 0 -0.212854 -1.098378 1.527221 16 1 0 -0.084737 1.044224 1.515077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704048 3.8288592 2.4362413 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 124.7565461118 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= 8.847347 Diff= 0.451D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.469472 Diff=-0.538D+01 RMSDP= 0.586D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.108983 Diff=-0.360D+00 RMSDP= 0.247D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.062793 Diff=-0.462D-01 RMSDP= 0.239D-03. It= 5 PL= 0.623D-03 DiagD=F ESCF= 3.074906 Diff= 0.121D-01 RMSDP= 0.107D-03. It= 6 PL= 0.282D-03 DiagD=F ESCF= 3.074824 Diff=-0.813D-04 RMSDP= 0.931D-04. It= 7 PL= 0.543D-04 DiagD=F ESCF= 3.074783 Diff=-0.419D-04 RMSDP= 0.750D-05. It= 8 PL= 0.265D-04 DiagD=F ESCF= 3.074800 Diff= 0.177D-04 RMSDP= 0.426D-05. It= 9 PL= 0.137D-04 DiagD=F ESCF= 3.074800 Diff=-0.109D-06 RMSDP= 0.546D-05. It= 10 PL= 0.172D-05 DiagD=F ESCF= 3.074800 Diff=-0.115D-06 RMSDP= 0.815D-06. It= 11 PL= 0.105D-05 DiagD=F ESCF= 3.074800 Diff= 0.532D-07 RMSDP= 0.617D-06. 3-point extrapolation. It= 12 PL= 0.722D-06 DiagD=F ESCF= 3.074800 Diff=-0.189D-08 RMSDP= 0.127D-05. It= 13 PL= 0.254D-05 DiagD=F ESCF= 3.074800 Diff=-0.146D-08 RMSDP= 0.759D-06. It= 14 PL= 0.892D-06 DiagD=F ESCF= 3.074800 Diff= 0.275D-08 RMSDP= 0.573D-06. It= 15 PL= 0.622D-06 DiagD=F ESCF= 3.074800 Diff=-0.161D-08 RMSDP= 0.133D-05. It= 16 PL= 0.820D-07 DiagD=F ESCF= 3.074800 Diff=-0.538D-08 RMSDP= 0.116D-06. 4-point extrapolation. It= 17 PL= 0.428D-07 DiagD=F ESCF= 3.074800 Diff= 0.325D-08 RMSDP= 0.882D-07. Energy= 0.112999032961 NIter= 18. Dipole moment= 0.206133 -0.006930 0.050963 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004392558 0.004206145 -0.007136135 2 1 -0.000242532 -0.001188206 -0.000206991 3 6 0.017699947 -0.007863041 0.000657643 4 1 -0.001893829 0.001419939 0.000332782 5 1 -0.001079011 -0.000887999 0.000465721 6 6 -0.017284675 -0.006280246 0.002777225 7 1 0.001591784 0.002112702 -0.000134557 8 1 0.000641693 0.002731054 -0.001815838 9 6 0.001509106 -0.003580815 -0.002947141 10 1 0.000097559 0.000618720 0.001192378 11 6 -0.002641510 0.001669318 0.003554924 12 1 0.000061310 0.000564014 -0.000178502 13 6 0.005046945 0.001382774 0.008040445 14 1 -0.000368606 -0.000063963 -0.000191300 15 1 0.001800816 0.003075050 -0.000489256 16 1 -0.000546439 0.002084555 -0.003921397 ------------------------------------------------------------------- Cartesian Forces: Max 0.017699947 RMS 0.004588201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013164697 RMS 0.001855578 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 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.08929 0.00114 0.00912 0.01039 0.01136 Eigenvalues --- 0.01192 0.01503 0.01635 0.01971 0.02203 Eigenvalues --- 0.02313 0.02346 0.02513 0.03203 0.03266 Eigenvalues --- 0.03788 0.04357 0.04510 0.04837 0.05537 Eigenvalues --- 0.05932 0.06367 0.06958 0.07995 0.10119 Eigenvalues --- 0.10286 0.10915 0.15102 0.28949 0.29676 Eigenvalues --- 0.31121 0.31198 0.32961 0.34200 0.36789 Eigenvalues --- 0.37195 0.39879 0.40578 0.42804 0.52637 Eigenvalues --- 0.56269 0.754071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00696 0.54249 -0.12775 -0.03273 -0.00229 R6 R7 R8 R9 R10 1 -0.00622 -0.18188 0.10242 -0.00468 -0.00155 R11 R12 R13 R14 R15 1 -0.00042 0.50646 0.12177 -0.00048 -0.14345 R16 R17 R18 R19 A1 1 -0.02983 0.00103 0.11693 0.00332 -0.00430 A2 A3 A4 A5 A6 1 0.02792 -0.01171 0.00913 0.06157 -0.05768 A7 A8 A9 A10 A11 1 -0.08092 0.00314 -0.04385 -0.02203 0.02197 A12 A13 A14 A15 A16 1 -0.05893 -0.02223 0.05344 -0.10438 -0.06994 A17 A18 A19 A20 A21 1 0.02746 -0.01042 0.05211 0.02323 -0.02783 A22 A23 A24 A25 A26 1 -0.02951 -0.02950 -0.01697 -0.06620 -0.08553 A27 A28 A29 A30 A31 1 -0.00496 0.04545 0.04233 -0.00378 0.01893 A32 A33 A34 A35 A36 1 0.01996 0.01677 -0.03315 0.02977 0.01961 A37 A38 D1 D2 D3 1 -0.04567 0.13401 0.00993 -0.01502 0.00862 D4 D5 D6 D7 D8 1 -0.00040 -0.02108 -0.04602 -0.02238 -0.03141 D9 D10 D11 D12 D13 1 0.01370 0.03144 0.02395 0.04169 -0.19524 D14 D15 D16 D17 D18 1 -0.17750 -0.05488 0.06414 -0.02589 0.00388 D19 D20 D21 D22 D23 1 0.12289 0.03286 -0.12763 -0.00861 -0.09864 D24 D25 D26 D27 D28 1 -0.04855 0.07047 -0.01956 0.10189 0.16157 D29 D30 D31 D32 D33 1 -0.04160 0.08841 -0.00792 0.05271 -0.04619 D34 D35 D36 D37 D38 1 0.01445 -0.01746 0.04318 -0.03334 -0.01433 D39 D40 D41 D42 D43 1 0.01028 0.02928 0.13882 0.15783 0.12420 D44 D45 D46 D47 D48 1 -0.00849 0.00566 -0.01849 0.02980 0.00566 RFO step: Lambda0=3.501245719D-05 Lambda=-2.55051481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02006741 RMS(Int)= 0.00063497 Iteration 2 RMS(Cart)= 0.00052847 RMS(Int)= 0.00032113 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00032113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07864 -0.00005 0.00000 -0.00203 -0.00203 2.07661 R2 4.06225 -0.00337 0.00000 -0.04601 -0.04560 4.01665 R3 2.60082 0.00751 0.00000 0.01193 0.01204 2.61287 R4 2.08014 0.00095 0.00000 -0.00067 -0.00041 2.07973 R5 2.07622 0.00028 0.00000 0.00280 0.00280 2.07901 R6 2.07155 0.00032 0.00000 0.00584 0.00584 2.07739 R7 2.64548 -0.01316 0.00000 -0.03323 -0.03366 2.61182 R8 4.61692 -0.00292 0.00000 -0.12232 -0.12274 4.49418 R9 5.58839 -0.00272 0.00000 -0.08556 -0.08514 5.50325 R10 2.07669 0.00040 0.00000 0.00255 0.00255 2.07924 R11 2.07426 0.00045 0.00000 0.00369 0.00369 2.07794 R12 3.96070 0.00023 0.00000 0.03374 0.03332 3.99401 R13 4.54720 0.00011 0.00000 -0.05897 -0.05888 4.48832 R14 2.07617 0.00019 0.00000 0.00045 0.00045 2.07661 R15 2.61131 0.00406 0.00000 0.00121 0.00105 2.61236 R16 2.07833 0.00184 0.00000 0.00275 0.00276 2.08109 R17 2.08203 -0.00005 0.00000 0.00007 0.00007 2.08210 R18 2.63931 -0.00173 0.00000 0.00076 0.00072 2.64003 R19 2.08473 0.00000 0.00000 -0.00233 -0.00233 2.08239 A1 1.73681 0.00146 0.00000 0.03426 0.03394 1.77075 A2 2.08620 -0.00025 0.00000 0.00764 0.00739 2.09359 A3 1.99911 0.00103 0.00000 0.00439 0.00448 2.00359 A4 1.73518 -0.00143 0.00000 -0.00078 -0.00049 1.73469 A5 2.12324 -0.00066 0.00000 -0.00789 -0.00793 2.11531 A6 1.56083 -0.00045 0.00000 0.01288 0.01242 1.57325 A7 1.60942 -0.00133 0.00000 -0.02855 -0.02851 1.58091 A8 1.90655 0.00168 0.00000 0.01389 0.01371 1.92026 A9 1.05974 0.00167 0.00000 0.01825 0.01823 1.07797 A10 2.04219 -0.00089 0.00000 -0.02768 -0.02761 2.01458 A11 2.06785 0.00048 0.00000 0.02304 0.02273 2.09058 A12 1.25848 0.00003 0.00000 0.02009 0.02007 1.27855 A13 1.66515 0.00008 0.00000 0.01869 0.01869 1.68384 A14 2.09389 0.00035 0.00000 0.00337 0.00357 2.09746 A15 2.06031 -0.00062 0.00000 -0.01257 -0.01264 2.04767 A16 2.41197 0.00052 0.00000 0.00105 0.00091 2.41288 A17 1.73144 0.00064 0.00000 0.00089 0.00084 1.73228 A18 0.79617 0.00042 0.00000 -0.00358 -0.00344 0.79273 A19 2.07303 0.00033 0.00000 0.01945 0.01935 2.09237 A20 2.09140 -0.00020 0.00000 0.00236 0.00233 2.09373 A21 1.92263 0.00247 0.00000 -0.00457 -0.00490 1.91773 A22 2.04862 -0.00093 0.00000 -0.03338 -0.03354 2.01508 A23 1.56400 -0.00042 0.00000 0.00707 0.00711 1.57111 A24 1.28234 -0.00069 0.00000 0.00904 0.00923 1.29156 A25 1.56838 -0.00026 0.00000 0.02072 0.02097 1.58935 A26 2.03457 0.00009 0.00000 0.02754 0.02712 2.06168 A27 1.76073 0.00184 0.00000 0.01243 0.01184 1.77257 A28 1.75993 -0.00250 0.00000 -0.02623 -0.02539 1.73454 A29 2.11006 -0.00132 0.00000 -0.01427 -0.01471 2.09536 A30 1.99511 -0.00036 0.00000 0.00597 0.00536 2.00047 A31 2.07492 0.00238 0.00000 0.03942 0.03807 2.11299 A32 2.09453 -0.00004 0.00000 -0.00634 -0.00613 2.08840 A33 2.10755 -0.00001 0.00000 0.00728 0.00674 2.11429 A34 2.06648 0.00000 0.00000 0.00009 0.00039 2.06687 A35 2.12799 -0.00129 0.00000 -0.01180 -0.01206 2.11593 A36 2.08623 0.00008 0.00000 0.00155 0.00170 2.08792 A37 2.05338 0.00116 0.00000 0.01212 0.01220 2.06558 A38 1.32545 -0.00132 0.00000 0.03720 0.03649 1.36194 D1 -1.16443 0.00106 0.00000 0.04732 0.04751 -1.11692 D2 0.87773 0.00015 0.00000 0.01987 0.01998 0.89771 D3 3.02252 0.00040 0.00000 0.01475 0.01488 3.03741 D4 -2.84908 0.00084 0.00000 0.03448 0.03430 -2.81478 D5 2.98418 0.00132 0.00000 0.02912 0.02905 3.01323 D6 -1.25684 0.00040 0.00000 0.00167 0.00152 -1.25532 D7 0.88795 0.00065 0.00000 -0.00345 -0.00358 0.88438 D8 1.29954 0.00109 0.00000 0.01628 0.01584 1.31537 D9 -2.89536 -0.00025 0.00000 -0.04722 -0.04739 -2.94275 D10 0.05290 -0.00039 0.00000 -0.03441 -0.03446 0.01844 D11 -1.03401 0.00051 0.00000 -0.00401 -0.00412 -1.03812 D12 1.91426 0.00037 0.00000 0.00880 0.00881 1.92307 D13 0.67380 -0.00082 0.00000 -0.05965 -0.05940 0.61439 D14 -2.66112 -0.00096 0.00000 -0.04684 -0.04647 -2.70760 D15 1.77061 0.00131 0.00000 0.03227 0.03228 1.80289 D16 -1.77460 -0.00110 0.00000 -0.00713 -0.00710 -1.78170 D17 0.00523 0.00012 0.00000 0.01702 0.01717 0.02240 D18 0.02157 0.00062 0.00000 -0.00245 -0.00264 0.01892 D19 2.75954 -0.00180 0.00000 -0.04185 -0.04202 2.71752 D20 -1.74381 -0.00058 0.00000 -0.01770 -0.01775 -1.76156 D21 -2.69069 0.00096 0.00000 0.00749 0.00746 -2.68323 D22 0.04729 -0.00145 0.00000 -0.03192 -0.03192 0.01537 D23 1.82712 -0.00023 0.00000 -0.00777 -0.00765 1.81947 D24 1.32289 0.00099 0.00000 0.02129 0.02127 1.34416 D25 -2.22232 -0.00142 0.00000 -0.01811 -0.01811 -2.24043 D26 -0.44249 -0.00021 0.00000 0.00604 0.00616 -0.43633 D27 -1.74068 0.00034 0.00000 0.04107 0.04094 -1.69975 D28 3.03629 0.00069 0.00000 0.03444 0.03455 3.07084 D29 -0.76505 -0.00027 0.00000 0.01187 0.01196 -0.75309 D30 -2.22819 0.00094 0.00000 0.04087 0.04101 -2.18719 D31 -3.07953 0.00057 0.00000 0.00030 0.00031 -3.07922 D32 -0.90319 -0.00110 0.00000 -0.02021 -0.02055 -0.92374 D33 1.09731 -0.00012 0.00000 -0.02285 -0.02266 1.07465 D34 -3.00953 -0.00180 0.00000 -0.04335 -0.04352 -3.05306 D35 -0.95134 0.00080 0.00000 0.01076 0.01082 -0.94051 D36 1.22500 -0.00087 0.00000 -0.00974 -0.01004 1.21496 D37 -1.91758 -0.00065 0.00000 0.00148 0.00136 -1.91623 D38 1.03816 -0.00098 0.00000 0.00797 0.00777 1.04594 D39 -0.00139 -0.00069 0.00000 -0.00760 -0.00744 -0.00883 D40 2.95435 -0.00102 0.00000 -0.00111 -0.00102 2.95333 D41 2.64125 0.00080 0.00000 0.06462 0.06509 2.70634 D42 -0.68619 0.00048 0.00000 0.07110 0.07151 -0.61469 D43 -2.23803 0.00051 0.00000 0.01054 0.01041 -2.22762 D44 1.37095 -0.00056 0.00000 -0.05067 -0.05222 1.31873 D45 0.01612 -0.00061 0.00000 -0.01169 -0.01131 0.00481 D46 -2.93562 -0.00036 0.00000 -0.02321 -0.02301 -2.95863 D47 2.97479 -0.00093 0.00000 -0.00599 -0.00566 2.96913 D48 0.02305 -0.00068 0.00000 -0.01751 -0.01736 0.00569 Item Value Threshold Converged? Maximum Force 0.013165 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.074599 0.001800 NO RMS Displacement 0.020028 0.001200 NO Predicted change in Energy=-1.363216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469048 -0.142324 0.132104 2 1 0 -2.544692 0.082521 0.129735 3 6 0 -0.666914 1.622485 -0.739600 4 1 0 -1.193614 1.400776 -1.679706 5 1 0 -1.222696 2.242858 -0.022163 6 6 0 0.714119 1.583870 -0.700861 7 1 0 1.281814 1.349318 -1.613734 8 1 0 1.258630 2.163577 0.058460 9 6 0 1.358180 -0.232397 0.167134 10 1 0 2.447692 -0.091044 0.190722 11 6 0 0.629225 -0.192120 1.341030 12 1 0 1.147395 -0.026141 2.299107 13 6 0 -0.766902 -0.144837 1.323221 14 1 0 -1.295535 0.062168 2.267680 15 1 0 -1.114896 -0.713158 -0.739633 16 1 0 0.985057 -0.775698 -0.715128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098895 0.000000 3 C 2.125520 2.579396 0.000000 4 H 2.395762 2.614820 1.100167 0.000000 5 H 2.402828 2.537283 1.099305 1.859408 0.000000 6 C 2.905132 3.682905 1.382116 2.152001 2.155492 7 H 3.583321 4.391652 2.153200 2.476842 3.099045 8 H 3.572511 4.336028 2.153463 3.101063 2.483901 9 C 2.828879 3.915735 2.892017 3.548201 3.581011 10 H 3.917515 4.995773 3.674568 4.356965 4.354787 11 C 2.422134 3.408286 3.049884 3.871035 3.349183 12 H 3.399290 4.283630 3.904283 4.831912 4.019202 13 C 1.382670 2.153285 2.718208 3.404199 2.778290 14 H 2.152350 2.476210 3.445793 4.169427 3.162926 15 H 1.100545 1.852895 2.378216 2.314875 3.043750 16 H 2.672376 3.729539 2.912196 3.227082 3.803426 6 7 8 9 10 6 C 0.000000 7 H 1.100286 0.000000 8 H 1.099600 1.860051 0.000000 9 C 2.113541 2.383096 2.400503 0.000000 10 H 2.570123 2.586499 2.552387 1.098897 0.000000 11 C 2.707521 3.395959 2.755077 1.382400 2.154124 12 H 3.432153 4.149733 3.134923 2.152274 2.477958 13 C 3.046106 3.880135 3.321322 2.420781 3.408675 14 H 3.894422 4.833721 3.977479 3.397244 4.283571 15 H 2.936517 3.280560 3.813946 2.677585 3.734250 16 H 2.375115 2.326210 3.051659 1.101264 1.851653 11 12 13 14 15 11 C 0.000000 12 H 1.101799 0.000000 13 C 1.397042 2.151970 0.000000 14 H 2.151289 2.444727 1.101956 0.000000 15 H 2.764525 3.850181 2.167823 3.110899 0.000000 16 H 2.166787 3.110274 2.760836 3.847111 2.101027 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 -0.420236 -1.409541 0.507320 2 1 0 -0.330590 -2.494010 0.354148 3 6 0 1.444721 -0.721306 -0.245078 4 1 0 1.970987 -1.268741 0.550991 5 1 0 1.287433 -1.280831 -1.178172 6 6 0 1.468417 0.660535 -0.259211 7 1 0 2.027802 1.207183 0.514672 8 1 0 1.315217 1.202786 -1.203464 9 6 0 -0.345919 1.418348 0.516004 10 1 0 -0.208313 2.500194 0.380918 11 6 0 -1.238135 0.728725 -0.283622 12 1 0 -1.815197 1.270873 -1.049804 13 6 0 -1.272596 -0.667878 -0.289670 14 1 0 -1.871611 -1.173160 -1.064381 15 1 0 -0.126230 -1.058889 1.508221 16 1 0 -0.067013 1.041299 1.512412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769099 3.8553483 2.4531968 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 124.9848013248 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= 8.827751 Diff= 0.449D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.437728 Diff=-0.539D+01 RMSDP= 0.590D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.074615 Diff=-0.363D+00 RMSDP= 0.255D-02. It= 4 PL= 0.133D-02 DiagD=F ESCF= 3.026740 Diff=-0.479D-01 RMSDP= 0.356D-03. It= 5 PL= 0.563D-03 DiagD=F ESCF= 3.038787 Diff= 0.120D-01 RMSDP= 0.222D-03. It= 6 PL= 0.244D-03 DiagD=F ESCF= 3.038516 Diff=-0.270D-03 RMSDP= 0.278D-03. It= 7 PL= 0.696D-04 DiagD=F ESCF= 3.038221 Diff=-0.296D-03 RMSDP= 0.815D-04. It= 8 PL= 0.416D-04 DiagD=F ESCF= 3.038292 Diff= 0.714D-04 RMSDP= 0.617D-04. 3-point extrapolation. It= 9 PL= 0.274D-04 DiagD=F ESCF= 3.038273 Diff=-0.188D-04 RMSDP= 0.137D-03. It= 10 PL= 0.980D-04 DiagD=F ESCF= 3.038261 Diff=-0.120D-04 RMSDP= 0.741D-04. It= 11 PL= 0.323D-04 DiagD=F ESCF= 3.038284 Diff= 0.230D-04 RMSDP= 0.559D-04. It= 12 PL= 0.221D-04 DiagD=F ESCF= 3.038269 Diff=-0.155D-04 RMSDP= 0.138D-03. It= 13 PL= 0.370D-05 DiagD=F ESCF= 3.038212 Diff=-0.567D-04 RMSDP= 0.894D-05. 4-point extrapolation. It= 14 PL= 0.270D-05 DiagD=F ESCF= 3.038248 Diff= 0.364D-04 RMSDP= 0.683D-05. It= 15 PL= 0.287D-05 DiagD=F ESCF= 3.038250 Diff= 0.133D-05 RMSDP= 0.365D-04. It= 16 PL= 0.238D-05 DiagD=F ESCF= 3.038245 Diff=-0.520D-05 RMSDP= 0.444D-05. It= 17 PL= 0.138D-05 DiagD=F ESCF= 3.038248 Diff= 0.346D-05 RMSDP= 0.333D-05. 3-point extrapolation. It= 18 PL= 0.103D-05 DiagD=F ESCF= 3.038248 Diff=-0.550D-07 RMSDP= 0.767D-05. It= 19 PL= 0.387D-05 DiagD=F ESCF= 3.038248 Diff=-0.319D-07 RMSDP= 0.396D-05. It= 20 PL= 0.122D-05 DiagD=F ESCF= 3.038248 Diff= 0.618D-07 RMSDP= 0.299D-05. It= 21 PL= 0.904D-06 DiagD=F ESCF= 3.038248 Diff=-0.442D-07 RMSDP= 0.845D-05. It= 22 PL= 0.359D-06 DiagD=F ESCF= 3.038248 Diff=-0.206D-06 RMSDP= 0.217D-06. It= 23 PL= 0.207D-06 DiagD=F ESCF= 3.038248 Diff= 0.147D-06 RMSDP= 0.166D-06. It= 24 PL= 0.118D-06 DiagD=F ESCF= 3.038248 Diff=-0.133D-09 RMSDP= 0.297D-06. It= 25 PL= 0.266D-07 DiagD=F ESCF= 3.038248 Diff=-0.301D-09 RMSDP= 0.522D-07. Energy= 0.111655740099 NIter= 26. Dipole moment= 0.212729 -0.001749 0.050575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523394 0.000344149 0.000744979 2 1 0.000034377 -0.000131435 -0.000033677 3 6 -0.001234725 -0.000896200 -0.000079038 4 1 -0.000321126 0.000271334 0.000040557 5 1 -0.000027030 -0.000070464 0.000094454 6 6 0.000980665 -0.000661595 0.000299225 7 1 0.000219712 0.000130114 0.000032189 8 1 0.000181137 0.000292528 -0.000246527 9 6 0.000036428 -0.000663125 -0.000132125 10 1 0.000018925 0.000108263 0.000155479 11 6 0.000022687 -0.000022737 0.000004001 12 1 -0.000002356 0.000109527 -0.000020596 13 6 -0.000509905 0.000228612 -0.000591115 14 1 -0.000031672 0.000002022 -0.000077741 15 1 0.000180475 0.000406622 -0.000156859 16 1 -0.000070986 0.000552384 -0.000033207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234725 RMS 0.000380215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001163156 RMS 0.000172549 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.08960 -0.00190 0.00925 0.01049 0.01132 Eigenvalues --- 0.01197 0.01507 0.01652 0.01940 0.02196 Eigenvalues --- 0.02331 0.02398 0.02530 0.03193 0.03302 Eigenvalues --- 0.03803 0.04359 0.04574 0.04844 0.05568 Eigenvalues --- 0.05966 0.06357 0.06969 0.08062 0.10122 Eigenvalues --- 0.10313 0.10911 0.15206 0.29207 0.30050 Eigenvalues --- 0.31124 0.31210 0.33028 0.34202 0.36793 Eigenvalues --- 0.37210 0.39923 0.40601 0.43076 0.53540 Eigenvalues --- 0.56432 0.754421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00706 0.54184 -0.12882 -0.03050 -0.00247 R6 R7 R8 R9 R10 1 -0.00647 -0.18113 0.10255 -0.00027 -0.00202 R11 R12 R13 R14 R15 1 -0.00084 0.51058 0.12453 -0.00056 -0.14395 R16 R17 R18 R19 A1 1 -0.02736 0.00102 0.11652 0.00329 -0.00961 A2 A3 A4 A5 A6 1 0.02674 -0.01182 0.01281 0.05931 -0.05614 A7 A8 A9 A10 A11 1 -0.07586 0.00071 -0.04724 -0.02137 0.02089 A12 A13 A14 A15 A16 1 -0.05894 -0.02326 0.05224 -0.10465 -0.06950 A17 A18 A19 A20 A21 1 0.03065 -0.00814 0.05293 0.02469 -0.02836 A22 A23 A24 A25 A26 1 -0.02646 -0.03152 -0.01516 -0.06751 -0.09112 A27 A28 A29 A30 A31 1 -0.00586 0.04537 0.04211 -0.00669 0.01353 A32 A33 A34 A35 A36 1 0.02086 0.01543 -0.03314 0.02828 0.02046 A37 A38 D1 D2 D3 1 -0.04523 0.13589 0.00411 -0.01852 0.00540 D4 D5 D6 D7 D8 1 -0.00294 -0.02589 -0.04853 -0.02461 -0.03295 D9 D10 D11 D12 D13 1 0.01367 0.03180 0.02059 0.03872 -0.19157 D14 D15 D16 D17 D18 1 -0.17343 -0.05469 0.06947 -0.02236 0.00489 D19 D20 D21 D22 D23 1 0.12906 0.03722 -0.12351 0.00065 -0.09118 D24 D25 D26 D27 D28 1 -0.04570 0.07847 -0.01337 0.09990 0.15832 D29 D30 D31 D32 D33 1 -0.04085 0.08748 -0.01198 0.04738 -0.04966 D34 D35 D36 D37 D38 1 0.00970 -0.02192 0.03744 -0.03049 -0.01333 D39 D40 D41 D42 D43 1 0.00872 0.02588 0.14073 0.15789 0.12179 D44 D45 D46 D47 D48 1 -0.01445 0.00607 -0.01832 0.02836 0.00397 RFO step: Lambda0=1.296913068D-06 Lambda=-1.93685575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.042 Iteration 1 RMS(Cart)= 0.02996298 RMS(Int)= 0.00061298 Iteration 2 RMS(Cart)= 0.00065330 RMS(Int)= 0.00026163 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07661 -0.00006 0.00000 -0.00013 -0.00013 2.07649 R2 4.01665 -0.00039 0.00000 -0.00347 -0.00353 4.01312 R3 2.61287 -0.00075 0.00000 -0.00420 -0.00408 2.60879 R4 2.07973 0.00014 0.00000 0.00157 0.00174 2.08147 R5 2.07901 0.00006 0.00000 -0.00011 -0.00011 2.07891 R6 2.07739 0.00004 0.00000 0.00016 0.00016 2.07754 R7 2.61182 0.00116 0.00000 0.00295 0.00307 2.61489 R8 4.49418 -0.00041 0.00000 -0.00816 -0.00819 4.48599 R9 5.50325 0.00006 0.00000 0.05193 0.05146 5.55472 R10 2.07924 0.00006 0.00000 0.00011 0.00011 2.07935 R11 2.07794 0.00007 0.00000 0.00042 0.00042 2.07836 R12 3.99401 -0.00008 0.00000 0.00948 0.00961 4.00363 R13 4.48832 -0.00020 0.00000 -0.01068 -0.01058 4.47774 R14 2.07661 0.00004 0.00000 0.00007 0.00007 2.07668 R15 2.61236 0.00001 0.00000 -0.00136 -0.00128 2.61108 R16 2.08109 -0.00012 0.00000 -0.00220 -0.00207 2.07901 R17 2.08210 0.00000 0.00000 0.00003 0.00003 2.08213 R18 2.64003 0.00013 0.00000 0.00181 0.00200 2.64203 R19 2.08239 -0.00005 0.00000 -0.00005 -0.00005 2.08234 A1 1.77075 -0.00003 0.00000 0.00177 0.00202 1.77277 A2 2.09359 -0.00005 0.00000 0.00114 0.00118 2.09477 A3 2.00359 0.00000 0.00000 -0.00158 -0.00183 2.00176 A4 1.73469 0.00010 0.00000 -0.00837 -0.00872 1.72597 A5 2.11531 0.00004 0.00000 0.00447 0.00469 2.12000 A6 1.57325 0.00005 0.00000 -0.01016 -0.00992 1.56333 A7 1.58091 -0.00007 0.00000 0.01069 0.01146 1.59238 A8 1.92026 -0.00004 0.00000 -0.00475 -0.00570 1.91456 A9 1.07797 0.00002 0.00000 -0.00722 -0.00687 1.07110 A10 2.01458 -0.00013 0.00000 -0.00229 -0.00210 2.01248 A11 2.09058 0.00013 0.00000 0.00610 0.00623 2.09680 A12 1.27855 0.00005 0.00000 0.01124 0.01186 1.29041 A13 1.68384 0.00014 0.00000 0.04462 0.04451 1.72835 A14 2.09746 0.00001 0.00000 -0.00217 -0.00246 2.09501 A15 2.04767 0.00001 0.00000 0.01848 0.01859 2.06626 A16 2.41288 -0.00004 0.00000 -0.03562 -0.03580 2.37708 A17 1.73228 -0.00006 0.00000 -0.02803 -0.02855 1.70373 A18 0.79273 -0.00002 0.00000 -0.00707 -0.00661 0.78613 A19 2.09237 0.00016 0.00000 0.00084 0.00103 2.09341 A20 2.09373 0.00004 0.00000 0.00203 0.00188 2.09561 A21 1.91773 -0.00024 0.00000 0.00527 0.00455 1.92228 A22 2.01508 -0.00020 0.00000 -0.00456 -0.00455 2.01053 A23 1.57111 0.00006 0.00000 0.00809 0.00817 1.57928 A24 1.29156 0.00011 0.00000 -0.01329 -0.01300 1.27857 A25 1.58935 0.00017 0.00000 -0.01050 -0.00997 1.57938 A26 2.06168 0.00016 0.00000 -0.01556 -0.01590 2.04578 A27 1.77257 -0.00009 0.00000 -0.00332 -0.00293 1.76964 A28 1.73454 -0.00002 0.00000 0.00831 0.00786 1.74240 A29 2.09536 -0.00001 0.00000 -0.00216 -0.00209 2.09326 A30 2.00047 0.00012 0.00000 0.00492 0.00451 2.00498 A31 2.11299 -0.00004 0.00000 -0.00101 -0.00061 2.11238 A32 2.08840 -0.00001 0.00000 0.00038 0.00041 2.08881 A33 2.11429 0.00000 0.00000 0.00062 0.00059 2.11488 A34 2.06687 0.00002 0.00000 -0.00107 -0.00109 2.06577 A35 2.11593 0.00011 0.00000 0.00111 0.00112 2.11705 A36 2.08792 -0.00013 0.00000 -0.00110 -0.00112 2.08681 A37 2.06558 0.00003 0.00000 0.00023 0.00021 2.06579 A38 1.36194 0.00015 0.00000 -0.01353 -0.01386 1.34808 D1 -1.11692 0.00014 0.00000 0.05907 0.05904 -1.05788 D2 0.89771 0.00001 0.00000 0.05674 0.05683 0.95455 D3 3.03741 -0.00002 0.00000 0.05790 0.05776 3.09517 D4 -2.81478 0.00001 0.00000 0.00237 0.00223 -2.81255 D5 3.01323 0.00017 0.00000 0.06020 0.06017 3.07340 D6 -1.25532 0.00004 0.00000 0.05787 0.05796 -1.19736 D7 0.88438 0.00001 0.00000 0.05903 0.05888 0.94326 D8 1.31537 0.00003 0.00000 0.00350 0.00336 1.31873 D9 -2.94275 -0.00015 0.00000 -0.00733 -0.00714 -2.94989 D10 0.01844 -0.00005 0.00000 -0.00575 -0.00571 0.01273 D11 -1.03812 -0.00013 0.00000 -0.01034 -0.01007 -1.04819 D12 1.92307 -0.00003 0.00000 -0.00876 -0.00864 1.91443 D13 0.61439 -0.00014 0.00000 -0.01827 -0.01826 0.59614 D14 -2.70760 -0.00004 0.00000 -0.01670 -0.01683 -2.72443 D15 1.80289 0.00006 0.00000 -0.05530 -0.05560 1.74729 D16 -1.78170 0.00000 0.00000 -0.06073 -0.06090 -1.84260 D17 0.02240 0.00007 0.00000 -0.06936 -0.06943 -0.04703 D18 0.01892 -0.00004 0.00000 -0.04243 -0.04242 -0.02350 D19 2.71752 -0.00010 0.00000 -0.04786 -0.04772 2.66980 D20 -1.76156 -0.00003 0.00000 -0.05649 -0.05625 -1.81781 D21 -2.68323 -0.00004 0.00000 -0.04613 -0.04625 -2.72948 D22 0.01537 -0.00011 0.00000 -0.05156 -0.05155 -0.03618 D23 1.81947 -0.00004 0.00000 -0.06019 -0.06008 1.75939 D24 1.34416 -0.00001 0.00000 -0.04472 -0.04458 1.29958 D25 -2.24043 -0.00008 0.00000 -0.05015 -0.04988 -2.29031 D26 -0.43633 -0.00001 0.00000 -0.05878 -0.05842 -0.49474 D27 -1.69975 0.00012 0.00000 -0.01337 -0.01336 -1.71310 D28 3.07084 0.00013 0.00000 0.02360 0.02393 3.09477 D29 -0.75309 0.00006 0.00000 0.04863 0.04783 -0.70526 D30 -2.18719 0.00002 0.00000 -0.01829 -0.01833 -2.20551 D31 -3.07922 0.00010 0.00000 0.06073 0.06096 -3.01825 D32 -0.92374 0.00004 0.00000 0.06025 0.06052 -0.86323 D33 1.07465 -0.00004 0.00000 0.05517 0.05523 1.12989 D34 -3.05306 -0.00010 0.00000 0.05470 0.05479 -2.99827 D35 -0.94051 0.00015 0.00000 0.05966 0.05975 -0.88076 D36 1.21496 0.00010 0.00000 0.05918 0.05931 1.27427 D37 -1.91623 0.00008 0.00000 -0.00911 -0.00934 -1.92556 D38 1.04594 0.00010 0.00000 -0.00968 -0.01005 1.03589 D39 -0.00883 -0.00005 0.00000 -0.00839 -0.00843 -0.01726 D40 2.95333 -0.00004 0.00000 -0.00896 -0.00914 2.94419 D41 2.70634 0.00015 0.00000 -0.00245 -0.00244 2.70390 D42 -0.61469 0.00016 0.00000 -0.00302 -0.00315 -0.61783 D43 -2.22762 -0.00012 0.00000 0.00049 0.00062 -2.22700 D44 1.31873 -0.00028 0.00000 -0.00361 -0.00364 1.31509 D45 0.00481 0.00002 0.00000 -0.00596 -0.00604 -0.00123 D46 -2.95863 -0.00006 0.00000 -0.00738 -0.00731 -2.96594 D47 2.96913 0.00003 0.00000 -0.00638 -0.00659 2.96254 D48 0.00569 -0.00005 0.00000 -0.00781 -0.00786 -0.00217 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.110646 0.001800 NO RMS Displacement 0.030010 0.001200 NO Predicted change in Energy=-1.661751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463383 -0.149655 0.118279 2 1 0 -2.541662 0.061424 0.104734 3 6 0 -0.669610 1.633924 -0.717579 4 1 0 -1.235938 1.443308 -1.641257 5 1 0 -1.188708 2.245503 0.034195 6 6 0 0.712672 1.570757 -0.724588 7 1 0 1.245765 1.307650 -1.650518 8 1 0 1.294868 2.158772 -0.000092 9 6 0 1.365248 -0.228581 0.183771 10 1 0 2.452235 -0.071277 0.220761 11 6 0 0.622645 -0.187849 1.348261 12 1 0 1.127955 -0.013663 2.311754 13 6 0 -0.774528 -0.149603 1.314646 14 1 0 -1.315410 0.051171 2.253465 15 1 0 -1.091534 -0.701788 -0.759280 16 1 0 1.007201 -0.780236 -0.698185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098829 0.000000 3 C 2.123650 2.579445 0.000000 4 H 2.384372 2.581280 1.100111 0.000000 5 H 2.412322 2.570148 1.099388 1.858194 0.000000 6 C 2.899216 3.681922 1.383743 2.157222 2.155523 7 H 3.548502 4.356444 2.155341 2.485426 3.105557 8 H 3.598721 4.373651 2.156253 3.100047 2.485326 9 C 2.830490 3.918457 2.902070 3.590559 3.558954 10 H 3.917742 4.997007 3.678874 4.400420 4.319576 11 C 2.421946 3.409008 3.042446 3.879720 3.305899 12 H 3.397772 4.282834 3.888784 4.830843 3.957022 13 C 1.380512 2.152018 2.705904 3.389340 2.747295 14 H 2.149708 2.474034 3.427720 4.136813 3.123508 15 H 1.101468 1.852535 2.373881 2.323828 3.053779 16 H 2.677317 3.734635 2.939429 3.296241 3.809657 6 7 8 9 10 6 C 0.000000 7 H 1.100346 0.000000 8 H 1.099822 1.857613 0.000000 9 C 2.118629 2.395600 2.395456 0.000000 10 H 2.572166 2.618911 2.522180 1.098932 0.000000 11 C 2.719835 3.408442 2.788650 1.381722 2.152265 12 H 3.449958 4.178438 3.176785 2.151931 2.475740 13 C 3.054484 3.872644 3.367421 2.421520 3.408037 14 H 3.910378 4.835229 4.041540 3.398208 4.282759 15 H 2.901866 3.208601 3.801853 2.673771 3.730459 16 H 2.369517 2.307189 3.034444 1.100167 1.853431 11 12 13 14 15 11 C 0.000000 12 H 1.101815 0.000000 13 C 1.398100 2.152242 0.000000 14 H 2.152343 2.444920 1.101928 0.000000 15 H 2.764828 3.851090 2.169463 3.113470 0.000000 16 H 2.164889 3.108367 2.761112 3.846816 2.101089 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 -0.409812 -1.405093 0.520255 2 1 0 -0.317868 -2.491545 0.383896 3 6 0 1.438209 -0.718725 -0.269434 4 1 0 1.972325 -1.305694 0.492426 5 1 0 1.252968 -1.239785 -1.219611 6 6 0 1.475843 0.664044 -0.233690 7 1 0 2.022684 1.177977 0.571045 8 1 0 1.354521 1.242774 -1.161030 9 6 0 -0.359180 1.424890 0.502783 10 1 0 -0.224384 2.504458 0.347813 11 6 0 -1.242819 0.719361 -0.291299 12 1 0 -1.820855 1.247424 -1.066554 13 6 0 -1.267370 -0.678488 -0.281277 14 1 0 -1.865519 -1.197016 -1.047822 15 1 0 -0.099079 -1.037775 1.511090 16 1 0 -0.084023 1.063251 1.504718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732560 3.8554744 2.4515115 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 124.9691387947 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= 8.804023 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431680 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072866 Diff=-0.359D+00 RMSDP= 0.246D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.027160 Diff=-0.457D-01 RMSDP= 0.276D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.039025 Diff= 0.119D-01 RMSDP= 0.161D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.038878 Diff=-0.147D-03 RMSDP= 0.195D-03. It= 7 PL= 0.740D-04 DiagD=F ESCF= 3.038731 Diff=-0.147D-03 RMSDP= 0.564D-04. It= 8 PL= 0.430D-04 DiagD=F ESCF= 3.038767 Diff= 0.368D-04 RMSDP= 0.426D-04. 3-point extrapolation. It= 9 PL= 0.266D-04 DiagD=F ESCF= 3.038758 Diff=-0.898D-05 RMSDP= 0.867D-04. It= 10 PL= 0.895D-04 DiagD=F ESCF= 3.038751 Diff=-0.732D-05 RMSDP= 0.528D-04. It= 11 PL= 0.321D-04 DiagD=F ESCF= 3.038765 Diff= 0.136D-04 RMSDP= 0.398D-04. It= 12 PL= 0.207D-04 DiagD=F ESCF= 3.038757 Diff=-0.782D-05 RMSDP= 0.893D-04. 3-point extrapolation. It= 13 PL= 0.328D-05 DiagD=F ESCF= 3.038732 Diff=-0.245D-04 RMSDP= 0.835D-05. It= 14 PL= 0.212D-05 DiagD=F ESCF= 3.038748 Diff= 0.160D-04 RMSDP= 0.616D-05. It= 15 PL= 0.146D-05 DiagD=F ESCF= 3.038747 Diff=-0.170D-05 RMSDP= 0.137D-04. It= 16 PL= 0.789D-06 DiagD=F ESCF= 3.038746 Diff=-0.577D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.495D-06 DiagD=F ESCF= 3.038746 Diff= 0.337D-06 RMSDP= 0.102D-05. It= 18 PL= 0.468D-06 DiagD=F ESCF= 3.038746 Diff= 0.186D-07 RMSDP= 0.696D-06. It= 19 PL= 0.221D-06 DiagD=F ESCF= 3.038746 Diff=-0.274D-07 RMSDP= 0.527D-06. It= 20 PL= 0.165D-06 DiagD=F ESCF= 3.038746 Diff=-0.137D-08 RMSDP= 0.399D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.038746 Diff=-0.781D-09 RMSDP= 0.993D-06. It= 22 PL= 0.464D-06 DiagD=F ESCF= 3.038746 Diff=-0.386D-09 RMSDP= 0.465D-06. It= 23 PL= 0.141D-06 DiagD=F ESCF= 3.038746 Diff= 0.756D-09 RMSDP= 0.351D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.038746 Diff=-0.619D-09 RMSDP= 0.931D-06. It= 25 PL= 0.378D-07 DiagD=F ESCF= 3.038746 Diff=-0.253D-08 RMSDP= 0.411D-07. Energy= 0.111674059518 NIter= 26. Dipole moment= 0.213795 -0.008262 0.049799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321158 -0.000102231 -0.000914604 2 1 -0.000070859 -0.000077594 0.000031872 3 6 0.001714489 -0.000296963 -0.000318340 4 1 0.000147252 -0.000075850 -0.000021755 5 1 0.000029164 0.000151783 -0.000094339 6 6 -0.001600713 0.000727422 -0.000126000 7 1 -0.000121094 0.000128737 0.000026355 8 1 -0.000217576 -0.000270497 0.000174403 9 6 0.000134235 -0.000638854 0.000722052 10 1 0.000025562 -0.000168676 -0.000129250 11 6 -0.000243897 0.000378298 -0.000097518 12 1 -0.000015619 0.000131000 -0.000025104 13 6 0.000539422 -0.000344595 0.000745802 14 1 0.000077251 -0.000004587 0.000088685 15 1 -0.000001954 0.000308243 0.000550703 16 1 -0.000074502 0.000154364 -0.000612962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714489 RMS 0.000466562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001573618 RMS 0.000211445 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 13 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36 37 Eigenvalues --- -0.08935 0.00172 0.00882 0.01043 0.01116 Eigenvalues --- 0.01177 0.01517 0.01640 0.01961 0.02216 Eigenvalues --- 0.02338 0.02426 0.02537 0.03199 0.03295 Eigenvalues --- 0.03808 0.04376 0.04574 0.04835 0.05543 Eigenvalues --- 0.05962 0.06353 0.06965 0.08144 0.10119 Eigenvalues --- 0.10316 0.10901 0.15226 0.29238 0.30068 Eigenvalues --- 0.31123 0.31210 0.33060 0.34203 0.36794 Eigenvalues --- 0.37212 0.39986 0.40605 0.43325 0.53903 Eigenvalues --- 0.56524 0.755061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00688 0.54387 -0.12617 -0.03011 -0.00231 R6 R7 R8 R9 R10 1 -0.00595 -0.17964 0.09923 0.01033 -0.00214 R11 R12 R13 R14 R15 1 -0.00108 0.50981 0.12577 -0.00054 -0.14483 R16 R17 R18 R19 A1 1 -0.02706 0.00109 0.11694 0.00323 -0.00573 A2 A3 A4 A5 A6 1 0.02485 -0.00986 0.01275 0.05674 -0.05565 A7 A8 A9 A10 A11 1 -0.07316 -0.00184 -0.04644 -0.02087 0.01916 A12 A13 A14 A15 A16 1 -0.05723 -0.01866 0.05274 -0.09975 -0.06827 A17 A18 A19 A20 A21 1 0.02522 -0.00710 0.05400 0.02429 -0.02594 A22 A23 A24 A25 A26 1 -0.02674 -0.03339 -0.01834 -0.06848 -0.09415 A27 A28 A29 A30 A31 1 -0.00552 0.04294 0.04219 -0.00641 0.01284 A32 A33 A34 A35 A36 1 0.02058 0.01556 -0.03279 0.03036 0.01968 A37 A38 D1 D2 D3 1 -0.04665 0.13301 0.00949 -0.01265 0.01236 D4 D5 D6 D7 D8 1 -0.00520 -0.01970 -0.04184 -0.01683 -0.03439 D9 D10 D11 D12 D13 1 0.01288 0.03032 0.02346 0.04091 -0.19297 D14 D15 D16 D17 D18 1 -0.17552 -0.05944 0.06443 -0.02725 0.00226 D19 D20 D21 D22 D23 1 0.12614 0.03446 -0.12626 -0.00238 -0.09406 D24 D25 D26 D27 D28 1 -0.04984 0.07404 -0.01765 0.09984 0.16366 D29 D30 D31 D32 D33 1 -0.02679 0.08737 -0.00212 0.05667 -0.04015 D34 D35 D36 D37 D38 1 0.01864 -0.01204 0.04676 -0.03044 -0.01199 D39 D40 D41 D42 D43 1 0.00794 0.02639 0.14067 0.15912 0.12309 D44 D45 D46 D47 D48 1 -0.01415 0.00161 -0.02213 0.02510 0.00137 RFO step: Lambda0=3.567839759D-06 Lambda=-9.18086655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01909781 RMS(Int)= 0.00024339 Iteration 2 RMS(Cart)= 0.00026603 RMS(Int)= 0.00010482 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07649 0.00005 0.00000 0.00010 0.00010 2.07658 R2 4.01312 0.00020 0.00000 -0.00876 -0.00877 4.00435 R3 2.60879 0.00076 0.00000 0.00237 0.00243 2.61122 R4 2.08147 -0.00039 0.00000 -0.00141 -0.00136 2.08011 R5 2.07891 -0.00004 0.00000 0.00021 0.00021 2.07912 R6 2.07754 0.00001 0.00000 0.00046 0.00046 2.07800 R7 2.61489 -0.00157 0.00000 -0.00164 -0.00161 2.61329 R8 4.48599 -0.00009 0.00000 -0.01064 -0.01063 4.47535 R9 5.55472 -0.00028 0.00000 -0.04092 -0.04113 5.51358 R10 2.07935 -0.00011 0.00000 -0.00033 -0.00033 2.07902 R11 2.07836 -0.00014 0.00000 -0.00045 -0.00045 2.07791 R12 4.00363 0.00042 0.00000 0.00247 0.00251 4.00614 R13 4.47774 0.00020 0.00000 -0.00149 -0.00142 4.47632 R14 2.07668 0.00000 0.00000 -0.00011 -0.00011 2.07657 R15 2.61108 -0.00002 0.00000 0.00012 0.00015 2.61122 R16 2.07901 0.00028 0.00000 0.00088 0.00092 2.07994 R17 2.08213 -0.00001 0.00000 0.00004 0.00004 2.08217 R18 2.64203 -0.00033 0.00000 -0.00118 -0.00109 2.64093 R19 2.08234 0.00004 0.00000 -0.00020 -0.00020 2.08214 A1 1.77277 0.00012 0.00000 0.00080 0.00088 1.77365 A2 2.09477 0.00000 0.00000 -0.00055 -0.00055 2.09422 A3 2.00176 0.00010 0.00000 0.00103 0.00094 2.00271 A4 1.72597 -0.00004 0.00000 0.00806 0.00794 1.73391 A5 2.12000 -0.00011 0.00000 -0.00366 -0.00359 2.11641 A6 1.56333 0.00002 0.00000 0.01056 0.01069 1.57401 A7 1.59238 0.00003 0.00000 -0.00694 -0.00665 1.58573 A8 1.91456 0.00004 0.00000 0.00451 0.00408 1.91865 A9 1.07110 0.00000 0.00000 0.00531 0.00546 1.07656 A10 2.01248 0.00006 0.00000 -0.00055 -0.00049 2.01199 A11 2.09680 -0.00007 0.00000 -0.00247 -0.00245 2.09436 A12 1.29041 0.00009 0.00000 -0.00299 -0.00278 1.28763 A13 1.72835 -0.00013 0.00000 -0.02414 -0.02419 1.70415 A14 2.09501 -0.00002 0.00000 -0.00042 -0.00052 2.09449 A15 2.06626 -0.00005 0.00000 -0.00903 -0.00898 2.05728 A16 2.37708 0.00009 0.00000 0.02374 0.02371 2.40080 A17 1.70373 0.00003 0.00000 0.01746 0.01724 1.72097 A18 0.78613 -0.00005 0.00000 0.00308 0.00327 0.78940 A19 2.09341 -0.00012 0.00000 0.00086 0.00094 2.09435 A20 2.09561 -0.00004 0.00000 -0.00075 -0.00081 2.09480 A21 1.92228 0.00028 0.00000 -0.00295 -0.00325 1.91903 A22 2.01053 0.00013 0.00000 0.00130 0.00130 2.01184 A23 1.57928 -0.00006 0.00000 -0.00543 -0.00538 1.57390 A24 1.27857 -0.00013 0.00000 0.00798 0.00814 1.28671 A25 1.57938 -0.00014 0.00000 0.00543 0.00565 1.58503 A26 2.04578 -0.00009 0.00000 0.01050 0.01037 2.05615 A27 1.76964 0.00022 0.00000 0.00402 0.00416 1.77379 A28 1.74240 -0.00017 0.00000 -0.00819 -0.00837 1.73403 A29 2.09326 -0.00003 0.00000 0.00102 0.00106 2.09432 A30 2.00498 -0.00010 0.00000 -0.00184 -0.00202 2.00296 A31 2.11238 0.00018 0.00000 0.00355 0.00368 2.11606 A32 2.08881 -0.00003 0.00000 -0.00056 -0.00053 2.08829 A33 2.11488 0.00009 0.00000 0.00030 0.00026 2.11514 A34 2.06577 -0.00005 0.00000 0.00035 0.00036 2.06613 A35 2.11705 -0.00020 0.00000 -0.00193 -0.00194 2.11511 A36 2.08681 0.00020 0.00000 0.00139 0.00139 2.08819 A37 2.06579 -0.00001 0.00000 0.00052 0.00052 2.06631 A38 1.34808 -0.00003 0.00000 0.01637 0.01623 1.36431 D1 -1.05788 -0.00005 0.00000 -0.03203 -0.03201 -1.08989 D2 0.95455 0.00001 0.00000 -0.03238 -0.03234 0.92220 D3 3.09517 0.00001 0.00000 -0.03474 -0.03480 3.06037 D4 -2.81255 0.00011 0.00000 0.00205 0.00199 -2.81056 D5 3.07340 -0.00007 0.00000 -0.03450 -0.03450 3.03890 D6 -1.19736 -0.00002 0.00000 -0.03485 -0.03483 -1.23219 D7 0.94326 -0.00002 0.00000 -0.03721 -0.03729 0.90597 D8 1.31873 0.00009 0.00000 -0.00042 -0.00050 1.31823 D9 -2.94989 0.00000 0.00000 -0.00165 -0.00158 -2.95147 D10 0.01273 -0.00008 0.00000 -0.00173 -0.00172 0.01100 D11 -1.04819 0.00011 0.00000 0.00448 0.00458 -1.04361 D12 1.91443 0.00003 0.00000 0.00440 0.00444 1.91887 D13 0.59614 -0.00001 0.00000 0.00734 0.00735 0.60349 D14 -2.72443 -0.00008 0.00000 0.00726 0.00720 -2.71723 D15 1.74729 0.00007 0.00000 0.03712 0.03701 1.78430 D16 -1.84260 0.00003 0.00000 0.04103 0.04098 -1.80161 D17 -0.04703 0.00002 0.00000 0.04551 0.04549 -0.00153 D18 -0.02350 0.00005 0.00000 0.02207 0.02208 -0.00142 D19 2.66980 0.00001 0.00000 0.02598 0.02605 2.69585 D20 -1.81781 0.00000 0.00000 0.03046 0.03056 -1.78725 D21 -2.72948 0.00012 0.00000 0.03122 0.03114 -2.69834 D22 -0.03618 0.00008 0.00000 0.03513 0.03511 -0.00107 D23 1.75939 0.00007 0.00000 0.03961 0.03962 1.79901 D24 1.29958 0.00017 0.00000 0.02851 0.02853 1.32811 D25 -2.29031 0.00013 0.00000 0.03242 0.03251 -2.25781 D26 -0.49474 0.00012 0.00000 0.03690 0.03702 -0.45773 D27 -1.71310 0.00011 0.00000 0.01374 0.01372 -1.69938 D28 3.09477 0.00001 0.00000 -0.01323 -0.01311 3.08166 D29 -0.70526 0.00004 0.00000 -0.02235 -0.02261 -0.72787 D30 -2.20551 0.00028 0.00000 0.01599 0.01598 -2.18953 D31 -3.01825 -0.00010 0.00000 -0.03961 -0.03951 -3.05777 D32 -0.86323 -0.00012 0.00000 -0.04006 -0.03995 -0.90318 D33 1.12989 -0.00001 0.00000 -0.03746 -0.03743 1.09246 D34 -2.99827 -0.00003 0.00000 -0.03791 -0.03787 -3.03614 D35 -0.88076 -0.00014 0.00000 -0.03876 -0.03872 -0.91948 D36 1.27427 -0.00015 0.00000 -0.03921 -0.03916 1.23511 D37 -1.92556 -0.00010 0.00000 0.00582 0.00573 -1.91984 D38 1.03589 -0.00006 0.00000 0.00649 0.00634 1.04223 D39 -0.01726 0.00004 0.00000 0.00561 0.00558 -0.01168 D40 2.94419 0.00008 0.00000 0.00628 0.00619 2.95038 D41 2.70390 0.00016 0.00000 0.01269 0.01270 2.71660 D42 -0.61783 0.00020 0.00000 0.01336 0.01331 -0.60452 D43 -2.22700 0.00015 0.00000 0.00064 0.00063 -2.22637 D44 1.31509 0.00002 0.00000 -0.00668 -0.00675 1.30834 D45 -0.00123 -0.00014 0.00000 0.00149 0.00145 0.00023 D46 -2.96594 -0.00008 0.00000 0.00148 0.00151 -2.96443 D47 2.96254 -0.00009 0.00000 0.00206 0.00197 2.96450 D48 -0.00217 -0.00004 0.00000 0.00205 0.00202 -0.00015 Item Value Threshold Converged? Maximum Force 0.001574 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.070807 0.001800 NO RMS Displacement 0.019093 0.001200 NO Predicted change in Energy=-4.577991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464960 -0.142743 0.126753 2 1 0 -2.542458 0.072848 0.119329 3 6 0 -0.670161 1.624025 -0.731750 4 1 0 -1.212598 1.418058 -1.666540 5 1 0 -1.211581 2.242299 -0.001140 6 6 0 0.711802 1.578355 -0.709848 7 1 0 1.268697 1.334754 -1.626854 8 1 0 1.269756 2.160953 0.037378 9 6 0 1.361747 -0.235370 0.174565 10 1 0 2.450572 -0.089969 0.203619 11 6 0 0.627378 -0.190655 1.344212 12 1 0 1.140851 -0.019859 2.304014 13 6 0 -0.769190 -0.144759 1.320596 14 1 0 -1.302641 0.060276 2.262617 15 1 0 -1.101428 -0.704579 -0.747219 16 1 0 0.992031 -0.773778 -0.711364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098880 0.000000 3 C 2.119009 2.576040 0.000000 4 H 2.390750 2.601432 1.100224 0.000000 5 H 2.401870 2.547992 1.099632 1.858207 0.000000 6 C 2.898339 3.680258 1.382891 2.155057 2.154644 7 H 3.568054 4.377952 2.155008 2.483010 3.101349 8 H 3.576825 4.347399 2.154792 3.101179 2.482970 9 C 2.828627 3.916742 2.899553 3.570818 3.576553 10 H 3.916641 4.996395 3.681258 4.380691 4.346580 11 C 2.421235 3.408466 3.047342 3.877899 3.333317 12 H 3.397913 4.283481 3.898459 4.834421 3.995626 13 C 1.381796 2.152876 2.711186 3.400293 2.764189 14 H 2.151623 2.476084 3.436798 4.158120 3.145491 15 H 1.100746 1.852530 2.368254 2.315837 3.041850 16 H 2.671601 3.728196 2.917663 3.252214 3.802242 6 7 8 9 10 6 C 0.000000 7 H 1.100169 0.000000 8 H 1.099582 1.858029 0.000000 9 C 2.119955 2.391455 2.402009 0.000000 10 H 2.577023 2.603323 2.547275 1.098875 0.000000 11 C 2.712137 3.400793 2.765958 1.381800 2.152934 12 H 3.438275 4.159692 3.148047 2.151695 2.476276 13 C 3.047157 3.876778 3.334706 2.421258 3.408447 14 H 3.898474 4.833638 3.997720 3.397989 4.283533 15 H 2.915645 3.248096 3.801234 2.671530 3.728074 16 H 2.368768 2.315291 3.041446 1.100656 1.852601 11 12 13 14 15 11 C 0.000000 12 H 1.101837 0.000000 13 C 1.397522 2.151968 0.000000 14 H 2.152071 2.445156 1.101823 0.000000 15 H 2.761697 3.847944 2.167865 3.112010 0.000000 16 H 2.167579 3.111759 2.761599 3.847822 2.094909 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 0.379054 1.415107 0.512591 2 1 0 0.264182 2.498719 0.370720 3 6 0 -1.458085 0.687262 -0.252498 4 1 0 -2.004951 1.236342 0.528490 5 1 0 -1.303464 1.236989 -1.192222 6 6 0 -1.454298 -0.695624 -0.251611 7 1 0 -1.997016 -1.246654 0.530818 8 1 0 -1.297703 -1.245973 -1.190586 9 6 0 0.388535 -1.413505 0.511818 10 1 0 0.280279 -2.497650 0.368866 11 6 0 1.257612 -0.694806 -0.286648 12 1 0 1.847389 -1.216375 -1.057474 13 6 0 1.252845 0.702708 -0.286369 14 1 0 1.839100 1.228767 -1.056811 15 1 0 0.085228 1.046938 1.507458 16 1 0 0.092980 -1.047957 1.507040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765124 3.8577822 2.4537611 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 125.0009596853 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= 100.584148 Diff= 0.962D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.892898 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.992534 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.598D-02 DiagD=F ESCF= -0.968612 Diff=-0.696D+01 RMSDP= 0.720D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.114564 Diff= 0.408D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050070 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.490D-03 DiagD=F ESCF= 3.036607 Diff=-0.135D-01 RMSDP= 0.550D-03. It= 8 PL= 0.170D-03 DiagD=F ESCF= 3.038943 Diff= 0.234D-02 RMSDP= 0.372D-03. It= 9 PL= 0.113D-03 DiagD=F ESCF= 3.038300 Diff=-0.644D-03 RMSDP= 0.664D-03. It= 10 PL= 0.668D-04 DiagD=F ESCF= 3.036901 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037574 Diff= 0.674D-03 RMSDP= 0.714D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037550 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037504 Diff=-0.458D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.580D-05 DiagD=F ESCF= 3.037523 Diff= 0.191D-04 RMSDP= 0.158D-04. It= 15 PL= 0.612D-05 DiagD=F ESCF= 3.037524 Diff= 0.758D-06 RMSDP= 0.605D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037511 Diff=-0.126D-04 RMSDP= 0.332D-05. It= 17 PL= 0.554D-05 DiagD=F ESCF= 3.037521 Diff= 0.948D-05 RMSDP= 0.542D-05. It= 18 PL= 0.193D-05 DiagD=F ESCF= 3.037521 Diff=-0.129D-06 RMSDP= 0.661D-05. It= 19 PL= 0.899D-06 DiagD=F ESCF= 3.037520 Diff=-0.152D-06 RMSDP= 0.220D-05. It= 20 PL= 0.560D-06 DiagD=F ESCF= 3.037521 Diff= 0.336D-07 RMSDP= 0.142D-05. 3-point extrapolation. It= 21 PL= 0.372D-06 DiagD=F ESCF= 3.037520 Diff=-0.945D-08 RMSDP= 0.305D-05. It= 22 PL= 0.145D-05 DiagD=F ESCF= 3.037520 Diff=-0.771D-08 RMSDP= 0.154D-05. It= 23 PL= 0.541D-06 DiagD=F ESCF= 3.037521 Diff= 0.147D-07 RMSDP= 0.135D-05. It= 24 PL= 0.364D-06 DiagD=F ESCF= 3.037520 Diff=-0.835D-08 RMSDP= 0.304D-05. It= 25 PL= 0.257D-06 DiagD=F ESCF= 3.037520 Diff=-0.272D-07 RMSDP= 0.354D-06. It= 26 PL= 0.142D-06 DiagD=F ESCF= 3.037520 Diff= 0.171D-07 RMSDP= 0.145D-06. It= 27 PL= 0.555D-07 DiagD=F ESCF= 3.037520 Diff=-0.102D-09 RMSDP= 0.161D-06. It= 28 PL= 0.292D-07 DiagD=F ESCF= 3.037520 Diff=-0.101D-09 RMSDP= 0.578D-07. Energy= 0.111629008302 NIter= 29. Dipole moment= -0.214613 -0.000354 0.049644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063376 -0.000062723 0.000043135 2 1 -0.000007288 -0.000009365 -0.000011324 3 6 0.000126465 0.000103699 -0.000027031 4 1 0.000009060 -0.000019452 0.000018492 5 1 -0.000000894 0.000017830 -0.000014622 6 6 -0.000093614 0.000081260 -0.000041331 7 1 0.000001040 -0.000013930 -0.000015157 8 1 -0.000004940 0.000003969 0.000030009 9 6 0.000011498 -0.000057539 0.000113437 10 1 -0.000004538 -0.000013508 -0.000016539 11 6 0.000037162 0.000052123 -0.000018359 12 1 0.000011359 0.000001747 -0.000004184 13 6 -0.000017570 -0.000046023 -0.000020229 14 1 -0.000001172 -0.000001227 0.000006110 15 1 0.000001303 -0.000021997 0.000014334 16 1 -0.000004495 -0.000014866 -0.000056740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126465 RMS 0.000042262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087128 RMS 0.000016402 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.09216 0.00168 0.00898 0.01052 0.01113 Eigenvalues --- 0.01285 0.01537 0.01659 0.02000 0.02273 Eigenvalues --- 0.02330 0.02428 0.02594 0.03160 0.03392 Eigenvalues --- 0.03877 0.04395 0.04593 0.04862 0.05563 Eigenvalues --- 0.05965 0.06363 0.06951 0.08111 0.10050 Eigenvalues --- 0.10311 0.10742 0.15162 0.29273 0.30129 Eigenvalues --- 0.31124 0.31214 0.33090 0.34208 0.36796 Eigenvalues --- 0.37214 0.40058 0.40609 0.43603 0.54295 Eigenvalues --- 0.56639 0.756391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00592 0.54507 -0.12741 -0.02976 -0.00323 R6 R7 R8 R9 R10 1 -0.00503 -0.17918 0.09539 0.00598 -0.00164 R11 R12 R13 R14 R15 1 -0.00009 0.50828 0.12802 -0.00099 -0.14257 R16 R17 R18 R19 A1 1 -0.02336 0.00171 0.11770 0.00300 -0.00422 A2 A3 A4 A5 A6 1 0.02943 -0.01263 0.00789 0.05874 -0.05412 A7 A8 A9 A10 A11 1 -0.07276 0.00278 -0.04435 -0.01859 0.02105 A12 A13 A14 A15 A16 1 -0.05565 -0.01886 0.04702 -0.09975 -0.06852 A17 A18 A19 A20 A21 1 0.03075 -0.00624 0.05428 0.02380 -0.02769 A22 A23 A24 A25 A26 1 -0.02455 -0.03697 -0.02068 -0.06821 -0.09249 A27 A28 A29 A30 A31 1 -0.00613 0.04152 0.03891 -0.00018 0.00950 A32 A33 A34 A35 A36 1 0.01639 0.02088 -0.03434 0.02767 0.02039 A37 A38 D1 D2 D3 1 -0.04468 0.13325 0.01180 -0.00855 0.01153 D4 D5 D6 D7 D8 1 0.00034 -0.02120 -0.04154 -0.02147 -0.03266 D9 D10 D11 D12 D13 1 0.00686 0.02436 0.01810 0.03560 -0.20348 D14 D15 D16 D17 D18 1 -0.18598 -0.06081 0.06996 -0.02279 -0.00510 D19 D20 D21 D22 D23 1 0.12567 0.03292 -0.12684 0.00393 -0.08882 D24 D25 D26 D27 D28 1 -0.05193 0.07884 -0.01391 0.09794 0.15736 D29 D30 D31 D32 D33 1 -0.02952 0.08659 -0.00212 0.05239 -0.03886 D34 D35 D36 D37 D38 1 0.01565 -0.01297 0.04153 -0.03124 -0.01560 D39 D40 D41 D42 D43 1 0.00379 0.01942 0.14001 0.15564 0.12032 D44 D45 D46 D47 D48 1 -0.01783 0.01131 -0.01236 0.03175 0.00808 RFO step: Lambda0=1.487998724D-07 Lambda=-3.10318457D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073738 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 0.00001 0.00000 -0.00001 -0.00001 2.07658 R2 4.00435 0.00009 0.00000 0.00049 0.00049 4.00484 R3 2.61122 0.00000 0.00000 0.00013 0.00013 2.61134 R4 2.08011 -0.00001 0.00000 0.00002 0.00002 2.08013 R5 2.07912 -0.00002 0.00000 -0.00003 -0.00003 2.07909 R6 2.07800 0.00000 0.00000 -0.00001 -0.00001 2.07799 R7 2.61329 -0.00007 0.00000 0.00010 0.00010 2.61339 R8 4.47535 0.00004 0.00000 0.00097 0.00097 4.47632 R9 5.51358 -0.00001 0.00000 -0.00138 -0.00138 5.51221 R10 2.07902 0.00002 0.00000 0.00008 0.00008 2.07910 R11 2.07791 0.00002 0.00000 0.00008 0.00008 2.07799 R12 4.00614 0.00005 0.00000 -0.00136 -0.00136 4.00478 R13 4.47632 0.00003 0.00000 0.00000 0.00000 4.47632 R14 2.07657 -0.00001 0.00000 0.00000 0.00000 2.07658 R15 2.61122 -0.00003 0.00000 0.00013 0.00013 2.61136 R16 2.07994 0.00003 0.00000 0.00019 0.00019 2.08013 R17 2.08217 0.00000 0.00000 -0.00001 -0.00001 2.08216 R18 2.64093 0.00004 0.00000 -0.00012 -0.00012 2.64081 R19 2.08214 0.00001 0.00000 0.00002 0.00002 2.08216 A1 1.77365 0.00002 0.00000 0.00020 0.00020 1.77385 A2 2.09422 0.00001 0.00000 0.00008 0.00008 2.09431 A3 2.00271 0.00000 0.00000 0.00000 0.00000 2.00271 A4 1.73391 -0.00001 0.00000 0.00003 0.00002 1.73393 A5 2.11641 -0.00001 0.00000 -0.00029 -0.00029 2.11613 A6 1.57401 -0.00001 0.00000 -0.00014 -0.00014 1.57388 A7 1.58573 0.00001 0.00000 0.00016 0.00016 1.58589 A8 1.91865 0.00001 0.00000 0.00015 0.00014 1.91879 A9 1.07656 0.00000 0.00000 0.00021 0.00021 1.07677 A10 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A11 2.09436 0.00000 0.00000 -0.00015 -0.00015 2.09421 A12 1.28763 0.00000 0.00000 -0.00055 -0.00055 1.28708 A13 1.70415 -0.00001 0.00000 -0.00134 -0.00134 1.70281 A14 2.09449 0.00000 0.00000 0.00007 0.00007 2.09456 A15 2.05728 0.00000 0.00000 -0.00008 -0.00008 2.05720 A16 2.40080 0.00001 0.00000 0.00130 0.00130 2.40209 A17 1.72097 0.00000 0.00000 0.00062 0.00062 1.72159 A18 0.78940 0.00000 0.00000 0.00014 0.00014 0.78954 A19 2.09435 0.00000 0.00000 -0.00012 -0.00012 2.09423 A20 2.09480 -0.00001 0.00000 -0.00025 -0.00025 2.09455 A21 1.91903 0.00001 0.00000 -0.00015 -0.00015 1.91888 A22 2.01184 0.00001 0.00000 0.00014 0.00014 2.01198 A23 1.57390 0.00000 0.00000 -0.00010 -0.00010 1.57380 A24 1.28671 -0.00001 0.00000 0.00028 0.00028 1.28699 A25 1.58503 0.00000 0.00000 0.00084 0.00084 1.58587 A26 2.05615 0.00000 0.00000 0.00103 0.00103 2.05718 A27 1.77379 0.00001 0.00000 0.00003 0.00003 1.77383 A28 1.73403 0.00000 0.00000 -0.00013 -0.00013 1.73390 A29 2.09432 0.00000 0.00000 -0.00002 -0.00002 2.09430 A30 2.00296 -0.00001 0.00000 -0.00031 -0.00031 2.00266 A31 2.11606 0.00001 0.00000 0.00014 0.00014 2.11619 A32 2.08829 -0.00001 0.00000 -0.00013 -0.00013 2.08816 A33 2.11514 0.00000 0.00000 -0.00006 -0.00006 2.11507 A34 2.06613 0.00001 0.00000 0.00024 0.00024 2.06637 A35 2.11511 0.00000 0.00000 -0.00004 -0.00004 2.11507 A36 2.08819 0.00000 0.00000 -0.00002 -0.00002 2.08817 A37 2.06631 0.00000 0.00000 0.00005 0.00005 2.06636 A38 1.36431 0.00000 0.00000 -0.00008 -0.00008 1.36423 D1 -1.08989 0.00000 0.00000 -0.00133 -0.00133 -1.09123 D2 0.92220 0.00000 0.00000 -0.00133 -0.00133 0.92087 D3 3.06037 0.00001 0.00000 -0.00115 -0.00115 3.05922 D4 -2.81056 0.00001 0.00000 0.00014 0.00014 -2.81042 D5 3.03890 -0.00001 0.00000 -0.00150 -0.00150 3.03739 D6 -1.23219 -0.00001 0.00000 -0.00150 -0.00150 -1.23369 D7 0.90597 0.00000 0.00000 -0.00131 -0.00131 0.90466 D8 1.31823 0.00000 0.00000 -0.00003 -0.00003 1.31820 D9 -2.95147 0.00000 0.00000 0.00034 0.00034 -2.95112 D10 0.01100 0.00000 0.00000 0.00025 0.00025 0.01126 D11 -1.04361 0.00002 0.00000 0.00063 0.00063 -1.04297 D12 1.91887 0.00001 0.00000 0.00054 0.00054 1.91941 D13 0.60349 -0.00001 0.00000 0.00092 0.00092 0.60441 D14 -2.71723 -0.00001 0.00000 0.00083 0.00083 -2.71640 D15 1.78430 -0.00001 0.00000 0.00126 0.00126 1.78556 D16 -1.80161 0.00000 0.00000 0.00071 0.00071 -1.80090 D17 -0.00153 -0.00001 0.00000 0.00155 0.00155 0.00001 D18 -0.00142 0.00000 0.00000 0.00140 0.00140 -0.00002 D19 2.69585 0.00001 0.00000 0.00086 0.00086 2.69671 D20 -1.78725 0.00000 0.00000 0.00169 0.00169 -1.78556 D21 -2.69834 0.00001 0.00000 0.00159 0.00159 -2.69675 D22 -0.00107 0.00001 0.00000 0.00105 0.00105 -0.00002 D23 1.79901 0.00001 0.00000 0.00189 0.00189 1.80089 D24 1.32811 0.00000 0.00000 0.00111 0.00111 1.32922 D25 -2.25781 0.00000 0.00000 0.00056 0.00057 -2.25724 D26 -0.45773 0.00000 0.00000 0.00140 0.00140 -0.45633 D27 -1.69938 0.00001 0.00000 0.00017 0.00017 -1.69921 D28 3.08166 0.00001 0.00000 -0.00044 -0.00044 3.08122 D29 -0.72787 0.00000 0.00000 -0.00095 -0.00096 -0.72883 D30 -2.18953 0.00002 0.00000 0.00047 0.00047 -2.18907 D31 -3.05777 -0.00001 0.00000 -0.00145 -0.00145 -3.05922 D32 -0.90318 0.00000 0.00000 -0.00150 -0.00150 -0.90468 D33 1.09246 0.00000 0.00000 -0.00124 -0.00124 1.09122 D34 -3.03614 0.00001 0.00000 -0.00129 -0.00129 -3.03743 D35 -0.91948 -0.00001 0.00000 -0.00139 -0.00139 -0.92087 D36 1.23511 -0.00001 0.00000 -0.00144 -0.00144 1.23367 D37 -1.91984 -0.00001 0.00000 0.00046 0.00046 -1.91938 D38 1.04223 0.00001 0.00000 0.00079 0.00079 1.04301 D39 -0.01168 0.00000 0.00000 0.00040 0.00040 -0.01128 D40 2.95038 0.00002 0.00000 0.00073 0.00073 2.95111 D41 2.71660 0.00001 0.00000 -0.00020 -0.00020 2.71640 D42 -0.60452 0.00002 0.00000 0.00013 0.00013 -0.60439 D43 -2.22637 0.00002 0.00000 -0.00024 -0.00024 -2.22661 D44 1.30834 0.00001 0.00000 0.00027 0.00027 1.30861 D45 0.00023 -0.00001 0.00000 -0.00027 -0.00027 -0.00004 D46 -2.96443 -0.00001 0.00000 -0.00017 -0.00017 -2.96460 D47 2.96450 0.00000 0.00000 0.00002 0.00002 2.96452 D48 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002633 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-8.076428D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465248 -0.142690 0.127100 2 1 0 -2.542713 0.073055 0.119870 3 6 0 -0.669898 1.623816 -0.732076 4 1 0 -1.211436 1.416905 -1.667162 5 1 0 -1.212081 2.242670 -0.002533 6 6 0 0.712113 1.578529 -0.709111 7 1 0 1.269706 1.335589 -1.625916 8 1 0 1.269117 2.161383 0.038689 9 6 0 1.361359 -0.235238 0.174004 10 1 0 2.450265 -0.090371 0.202723 11 6 0 0.627395 -0.190479 1.343987 12 1 0 1.141372 -0.019802 2.303534 13 6 0 -0.769121 -0.144781 1.320813 14 1 0 -1.302358 0.060132 2.262992 15 1 0 -1.102068 -0.705148 -0.746634 16 1 0 0.991410 -0.773714 -0.711913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098877 0.000000 3 C 2.119270 2.576452 0.000000 4 H 2.390843 2.602251 1.100209 0.000000 5 H 2.402257 2.548096 1.099625 1.858191 0.000000 6 C 2.898749 3.680700 1.382944 2.155000 2.154729 7 H 3.569082 4.379076 2.155015 2.482817 3.101199 8 H 3.576775 4.347155 2.154725 3.101180 2.482871 9 C 2.828510 3.916599 2.898804 3.569137 3.576840 10 H 3.916593 4.996339 3.680721 4.379087 4.347182 11 C 2.421209 3.408446 3.047077 3.877113 3.334217 12 H 3.398004 4.283631 3.898347 4.833865 3.996932 13 C 1.381864 2.152985 2.711482 3.400367 2.765389 14 H 2.151675 2.476212 3.437375 4.158751 3.147098 15 H 1.100758 1.852535 2.368766 2.315695 3.042272 16 H 2.671573 3.728124 2.916934 3.250207 3.802258 6 7 8 9 10 6 C 0.000000 7 H 1.100210 0.000000 8 H 1.099626 1.858184 0.000000 9 C 2.119236 2.390734 2.402209 0.000000 10 H 2.576401 2.602115 2.548021 1.098877 0.000000 11 C 2.711416 3.400261 2.765296 1.381871 2.152989 12 H 3.437289 4.158622 3.146968 2.151675 2.476204 13 C 3.047038 3.877051 3.334164 2.421218 3.408451 14 H 3.898336 4.833830 3.996907 3.398014 4.283637 15 H 2.916820 3.250086 3.802137 2.671490 3.728042 16 H 2.368768 2.315601 3.042255 1.100758 1.852505 11 12 13 14 15 11 C 0.000000 12 H 1.101831 0.000000 13 C 1.397456 2.152056 0.000000 14 H 2.152051 2.445373 1.101831 0.000000 15 H 2.761634 3.847888 2.167764 3.111851 0.000000 16 H 2.167809 3.111879 2.761703 3.847952 2.094888 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 0.383596 1.414278 0.512230 2 1 0 0.272029 2.498189 0.370035 3 6 0 -1.456127 0.691374 -0.252060 4 1 0 -2.000913 1.241241 0.529806 5 1 0 -1.301058 1.241356 -1.191554 6 6 0 -1.455974 -0.691570 -0.252056 7 1 0 -2.000619 -1.241576 0.529812 8 1 0 -1.300803 -1.241515 -1.191555 9 6 0 0.383808 -1.414232 0.512224 10 1 0 0.272370 -2.498150 0.369985 11 6 0 1.255213 -0.698632 -0.286611 12 1 0 1.843238 -1.222545 -1.057178 13 6 0 1.255125 0.698824 -0.286588 14 1 0 1.843113 1.222828 -1.057122 15 1 0 0.089319 1.047404 1.507455 16 1 0 0.089478 -1.047484 1.507480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765134 3.8581367 2.4540156 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 125.0019337275 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= 8.788336 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427501 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070846 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025927 Diff=-0.449D-01 RMSDP= 0.245D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037702 Diff= 0.118D-01 RMSDP= 0.132D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037597 Diff=-0.105D-03 RMSDP= 0.151D-03. It= 7 PL= 0.586D-04 DiagD=F ESCF= 3.037506 Diff=-0.915D-04 RMSDP= 0.421D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037530 Diff= 0.245D-04 RMSDP= 0.318D-04. 3-point extrapolation. It= 9 PL= 0.195D-04 DiagD=F ESCF= 3.037525 Diff=-0.500D-05 RMSDP= 0.606D-04. It= 10 PL= 0.634D-04 DiagD=F ESCF= 3.037520 Diff=-0.497D-05 RMSDP= 0.404D-04. It= 11 PL= 0.240D-04 DiagD=F ESCF= 3.037529 Diff= 0.902D-05 RMSDP= 0.305D-04. It= 12 PL= 0.151D-04 DiagD=F ESCF= 3.037525 Diff=-0.458D-05 RMSDP= 0.640D-04. 3-point extrapolation. It= 13 PL= 0.259D-05 DiagD=F ESCF= 3.037512 Diff=-0.129D-04 RMSDP= 0.745D-05. It= 14 PL= 0.193D-05 DiagD=F ESCF= 3.037520 Diff= 0.802D-05 RMSDP= 0.544D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037519 Diff=-0.110D-05 RMSDP= 0.116D-04. It= 16 PL= 0.667D-06 DiagD=F ESCF= 3.037518 Diff=-0.422D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.442D-06 DiagD=F ESCF= 3.037519 Diff= 0.236D-06 RMSDP= 0.990D-06. It= 18 PL= 0.413D-06 DiagD=F ESCF= 3.037519 Diff= 0.146D-07 RMSDP= 0.682D-06. It= 19 PL= 0.207D-06 DiagD=F ESCF= 3.037519 Diff=-0.229D-07 RMSDP= 0.517D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037519 Diff=-0.131D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.037519 Diff=-0.757D-09 RMSDP= 0.115D-05. It= 22 PL= 0.557D-06 DiagD=F ESCF= 3.037519 Diff=-0.252D-09 RMSDP= 0.441D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.037519 Diff= 0.526D-09 RMSDP= 0.333D-06. It= 24 PL= 0.939D-07 DiagD=F ESCF= 3.037519 Diff=-0.563D-09 RMSDP= 0.857D-06. It= 25 PL= 0.265D-07 DiagD=F ESCF= 3.037519 Diff=-0.216D-08 RMSDP= 0.450D-07. Energy= 0.111628935748 NIter= 26. Dipole moment= -0.214635 -0.000043 0.049768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007846 -0.000004083 -0.000002268 2 1 0.000000775 -0.000002300 -0.000006923 3 6 0.000021180 0.000001253 -0.000002887 4 1 -0.000000207 0.000000962 0.000003790 5 1 0.000002078 -0.000003606 -0.000002060 6 6 -0.000016001 0.000009223 -0.000005318 7 1 -0.000002712 0.000004551 0.000000802 8 1 -0.000002413 -0.000002157 -0.000001830 9 6 0.000005760 -0.000001884 0.000004939 10 1 0.000001100 -0.000002713 -0.000004370 11 6 0.000005654 -0.000006290 -0.000003519 12 1 -0.000002207 0.000000786 0.000001366 13 6 -0.000001675 0.000000007 0.000005043 14 1 0.000001751 0.000001446 0.000001310 15 1 -0.000002956 0.000003268 0.000004005 16 1 -0.000002281 0.000001536 0.000007920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021180 RMS 0.000005333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016040 RMS 0.000002747 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.09266 0.00137 0.00893 0.01047 0.01115 Eigenvalues --- 0.01330 0.01538 0.01646 0.01994 0.02284 Eigenvalues --- 0.02344 0.02467 0.02602 0.03139 0.03370 Eigenvalues --- 0.03867 0.04391 0.04622 0.04856 0.05543 Eigenvalues --- 0.05948 0.06337 0.06913 0.08100 0.10003 Eigenvalues --- 0.10311 0.10657 0.15156 0.29304 0.30147 Eigenvalues --- 0.31124 0.31215 0.33123 0.34208 0.36797 Eigenvalues --- 0.37214 0.40109 0.40611 0.43867 0.54604 Eigenvalues --- 0.56738 0.756981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00566 0.55235 -0.12802 -0.02961 -0.00355 R6 R7 R8 R9 R10 1 -0.00512 -0.17838 0.09720 0.00072 -0.00131 R11 R12 R13 R14 R15 1 0.00031 0.49986 0.12489 -0.00108 -0.14187 R16 R17 R18 R19 A1 1 -0.02326 0.00154 0.11786 0.00294 -0.00276 A2 A3 A4 A5 A6 1 0.03015 -0.01224 0.00510 0.05930 -0.05488 A7 A8 A9 A10 A11 1 -0.07178 0.00115 -0.04534 -0.01752 0.02153 A12 A13 A14 A15 A16 1 -0.05674 -0.02221 0.04621 -0.09900 -0.06681 A17 A18 A19 A20 A21 1 0.02983 -0.00788 0.05412 0.02325 -0.02661 A22 A23 A24 A25 A26 1 -0.02440 -0.03793 -0.01992 -0.06681 -0.09008 A27 A28 A29 A30 A31 1 -0.00750 0.04006 0.03745 0.00218 0.00901 A32 A33 A34 A35 A36 1 0.01580 0.02048 -0.03328 0.02719 0.02045 A37 A38 D1 D2 D3 1 -0.04417 0.13315 0.01059 -0.00870 0.01051 D4 D5 D6 D7 D8 1 0.00250 -0.02270 -0.04198 -0.02277 -0.03078 D9 D10 D11 D12 D13 1 0.00614 0.02431 0.01757 0.03574 -0.20862 D14 D15 D16 D17 D18 1 -0.19045 -0.05778 0.07134 -0.01919 -0.00027 D19 D20 D21 D22 D23 1 0.12885 0.03832 -0.12409 0.00503 -0.08550 D24 D25 D26 D27 D28 1 -0.04887 0.08025 -0.01027 0.09623 0.15476 D29 D30 D31 D32 D33 1 -0.03357 0.08522 -0.00471 0.04725 -0.04113 D34 D35 D36 D37 D38 1 0.01084 -0.01534 0.03663 -0.02773 -0.01149 D39 D40 D41 D42 D43 1 0.00410 0.02033 0.14182 0.15806 0.12103 D44 D45 D46 D47 D48 1 -0.01773 0.01185 -0.01245 0.03271 0.00842 RFO step: Lambda0=1.394010865D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R2 4.00484 0.00000 0.00000 -0.00011 -0.00011 4.00473 R3 2.61134 0.00001 0.00000 0.00003 0.00003 2.61137 R4 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R5 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07909 R6 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07798 R7 2.61339 -0.00002 0.00000 -0.00001 -0.00001 2.61337 R8 4.47632 0.00000 0.00000 -0.00002 -0.00002 4.47630 R9 5.51221 0.00000 0.00000 -0.00022 -0.00022 5.51199 R10 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R11 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R12 4.00478 0.00001 0.00000 -0.00001 -0.00001 4.00476 R13 4.47632 0.00000 0.00000 -0.00002 -0.00002 4.47630 R14 2.07658 0.00000 0.00000 0.00000 0.00000 2.07657 R15 2.61136 0.00000 0.00000 0.00001 0.00001 2.61137 R16 2.08013 -0.00001 0.00000 -0.00002 -0.00002 2.08011 R17 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R18 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R19 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A1 1.77385 0.00000 0.00000 -0.00003 -0.00003 1.77383 A2 2.09431 0.00000 0.00000 0.00004 0.00004 2.09435 A3 2.00271 0.00000 0.00000 -0.00003 -0.00003 2.00267 A4 1.73393 0.00000 0.00000 0.00002 0.00002 1.73395 A5 2.11613 0.00000 0.00000 -0.00003 -0.00003 2.11610 A6 1.57388 0.00000 0.00000 0.00000 0.00000 1.57388 A7 1.58589 0.00000 0.00000 -0.00002 -0.00002 1.58588 A8 1.91879 0.00000 0.00000 0.00004 0.00004 1.91883 A9 1.07677 0.00000 0.00000 -0.00002 -0.00002 1.07675 A10 2.01199 0.00000 0.00000 -0.00002 -0.00002 2.01197 A11 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A12 1.28708 0.00000 0.00000 0.00000 0.00000 1.28707 A13 1.70281 0.00000 0.00000 -0.00002 -0.00002 1.70279 A14 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A15 2.05720 0.00000 0.00000 -0.00002 -0.00002 2.05718 A16 2.40209 0.00000 0.00000 0.00001 0.00001 2.40210 A17 1.72159 0.00000 0.00000 0.00004 0.00004 1.72164 A18 0.78954 0.00000 0.00000 -0.00002 -0.00002 0.78952 A19 2.09423 0.00000 0.00000 -0.00002 -0.00002 2.09421 A20 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A21 1.91888 0.00000 0.00000 -0.00003 -0.00003 1.91885 A22 2.01198 0.00000 0.00000 0.00000 0.00000 2.01198 A23 1.57380 0.00000 0.00000 0.00010 0.00010 1.57390 A24 1.28699 0.00000 0.00000 0.00016 0.00016 1.28714 A25 1.58587 0.00000 0.00000 0.00001 0.00001 1.58588 A26 2.05718 0.00000 0.00000 0.00002 0.00002 2.05720 A27 1.77383 0.00000 0.00000 0.00003 0.00003 1.77386 A28 1.73390 0.00000 0.00000 0.00002 0.00002 1.73391 A29 2.09430 0.00000 0.00000 0.00007 0.00007 2.09437 A30 2.00266 0.00000 0.00000 0.00000 0.00000 2.00266 A31 2.11619 0.00000 0.00000 -0.00009 -0.00009 2.11610 A32 2.08816 0.00000 0.00000 0.00004 0.00004 2.08819 A33 2.11507 0.00000 0.00000 -0.00002 -0.00002 2.11505 A34 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A35 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A36 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A37 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A38 1.36423 0.00000 0.00000 0.00006 0.00006 1.36429 D1 -1.09123 0.00000 0.00000 0.00002 0.00002 -1.09121 D2 0.92087 0.00000 0.00000 0.00000 0.00000 0.92088 D3 3.05922 0.00000 0.00000 0.00000 0.00000 3.05922 D4 -2.81042 0.00000 0.00000 0.00004 0.00004 -2.81038 D5 3.03739 0.00000 0.00000 -0.00002 -0.00002 3.03738 D6 -1.23369 0.00000 0.00000 -0.00004 -0.00004 -1.23373 D7 0.90466 0.00000 0.00000 -0.00004 -0.00004 0.90462 D8 1.31820 0.00000 0.00000 0.00000 0.00000 1.31820 D9 -2.95112 0.00000 0.00000 0.00000 0.00000 -2.95113 D10 0.01126 0.00000 0.00000 -0.00001 -0.00001 0.01124 D11 -1.04297 0.00000 0.00000 -0.00001 -0.00001 -1.04298 D12 1.91941 0.00000 0.00000 -0.00002 -0.00002 1.91939 D13 0.60441 0.00000 0.00000 0.00005 0.00005 0.60446 D14 -2.71640 0.00000 0.00000 0.00004 0.00004 -2.71636 D15 1.78556 0.00000 0.00000 0.00015 0.00015 1.78570 D16 -1.80090 0.00000 0.00000 0.00007 0.00007 -1.80083 D17 0.00001 0.00000 0.00000 0.00005 0.00005 0.00007 D18 -0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 D19 2.69671 0.00000 0.00000 0.00004 0.00004 2.69675 D20 -1.78556 0.00000 0.00000 0.00003 0.00003 -1.78554 D21 -2.69675 0.00000 0.00000 0.00015 0.00015 -2.69660 D22 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D23 1.80089 0.00000 0.00000 0.00006 0.00006 1.80095 D24 1.32922 0.00000 0.00000 0.00014 0.00014 1.32936 D25 -2.25724 0.00000 0.00000 0.00006 0.00006 -2.25718 D26 -0.45633 0.00000 0.00000 0.00005 0.00005 -0.45628 D27 -1.69921 0.00000 0.00000 -0.00008 -0.00008 -1.69929 D28 3.08122 0.00000 0.00000 -0.00008 -0.00008 3.08114 D29 -0.72883 0.00000 0.00000 -0.00015 -0.00015 -0.72898 D30 -2.18907 0.00000 0.00000 -0.00008 -0.00008 -2.18915 D31 -3.05922 0.00000 0.00000 -0.00014 -0.00014 -3.05936 D32 -0.90468 0.00000 0.00000 -0.00006 -0.00006 -0.90474 D33 1.09122 0.00000 0.00000 -0.00015 -0.00015 1.09107 D34 -3.03743 0.00000 0.00000 -0.00007 -0.00007 -3.03750 D35 -0.92087 0.00000 0.00000 -0.00015 -0.00015 -0.92102 D36 1.23367 0.00000 0.00000 -0.00007 -0.00007 1.23360 D37 -1.91938 0.00000 0.00000 0.00000 0.00000 -1.91938 D38 1.04301 0.00000 0.00000 -0.00002 -0.00002 1.04300 D39 -0.01128 0.00000 0.00000 0.00008 0.00008 -0.01120 D40 2.95111 0.00000 0.00000 0.00005 0.00005 2.95117 D41 2.71640 0.00000 0.00000 0.00001 0.00001 2.71641 D42 -0.60439 0.00000 0.00000 -0.00001 -0.00001 -0.60440 D43 -2.22661 0.00000 0.00000 -0.00002 -0.00002 -2.22663 D44 1.30861 0.00000 0.00000 0.00002 0.00002 1.30863 D45 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D46 -2.96460 0.00000 0.00000 0.00004 0.00004 -2.96456 D47 2.96452 0.00000 0.00000 0.00002 0.00002 2.96454 D48 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.320692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3688 -DE/DX = 0.0 ! ! R9 R(3,16) 2.9169 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R12 R(6,9) 2.1192 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3688 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3819 -DE/DX = 0.0 ! ! R16 R(9,16) 1.1008 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R18 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.6342 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.995 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7466 -DE/DX = 0.0 ! ! A4 A(3,1,13) 99.3471 -DE/DX = 0.0 ! ! A5 A(13,1,15) 121.245 -DE/DX = 0.0 ! ! A6 A(1,3,4) 90.1765 -DE/DX = 0.0 ! ! A7 A(1,3,5) 90.8649 -DE/DX = 0.0 ! ! A8 A(1,3,6) 109.9386 -DE/DX = 0.0 ! ! A9 A(1,3,16) 61.6942 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.2788 -DE/DX = 0.0 ! ! A11 A(4,3,6) 119.9892 -DE/DX = 0.0 ! ! A12 A(4,3,15) 73.744 -DE/DX = 0.0 ! ! A13 A(4,3,16) 97.564 -DE/DX = 0.0 ! ! A14 A(5,3,6) 120.0093 -DE/DX = 0.0 ! ! A15 A(5,3,15) 117.8689 -DE/DX = 0.0 ! ! A16 A(5,3,16) 137.6298 -DE/DX = 0.0 ! ! A17 A(6,3,15) 98.6401 -DE/DX = 0.0 ! ! A18 A(15,3,16) 45.2373 -DE/DX = 0.0 ! ! A19 A(3,6,7) 119.9906 -DE/DX = 0.0 ! ! A20 A(3,6,8) 120.0088 -DE/DX = 0.0 ! ! A21 A(3,6,9) 109.9438 -DE/DX = 0.0 ! ! A22 A(7,6,8) 115.2779 -DE/DX = 0.0 ! ! A23 A(7,6,9) 90.1719 -DE/DX = 0.0 ! ! A24 A(7,6,16) 73.739 -DE/DX = 0.0 ! ! A25 A(8,6,9) 90.8639 -DE/DX = 0.0 ! ! A26 A(8,6,16) 117.8675 -DE/DX = 0.0 ! ! A27 A(6,9,10) 101.6329 -DE/DX = 0.0 ! ! A28 A(6,9,11) 99.3449 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.9948 -DE/DX = 0.0 ! ! A30 A(10,9,16) 114.7437 -DE/DX = 0.0 ! ! A31 A(11,9,16) 121.2488 -DE/DX = 0.0 ! ! A32 A(9,11,12) 119.6425 -DE/DX = 0.0 ! ! A33 A(9,11,13) 121.1847 -DE/DX = 0.0 ! ! A34 A(12,11,13) 118.3944 -DE/DX = 0.0 ! ! A35 A(1,13,11) 121.1845 -DE/DX = 0.0 ! ! A36 A(1,13,14) 119.6432 -DE/DX = 0.0 ! ! A37 A(11,13,14) 118.3939 -DE/DX = 0.0 ! ! A38 A(3,16,9) 78.1645 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -62.5229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 52.7621 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 175.2804 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -161.0253 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) 174.0299 -DE/DX = 0.0 ! ! D6 D(13,1,3,5) -70.6851 -DE/DX = 0.0 ! ! D7 D(13,1,3,6) 51.8332 -DE/DX = 0.0 ! ! D8 D(13,1,3,16) 75.5275 -DE/DX = 0.0 ! ! D9 D(2,1,13,11) -169.087 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 0.6449 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) -59.7579 -DE/DX = 0.0 ! ! D12 D(3,1,13,14) 109.9741 -DE/DX = 0.0 ! ! D13 D(15,1,13,11) 34.63 -DE/DX = 0.0 ! ! D14 D(15,1,13,14) -155.6381 -DE/DX = 0.0 ! ! D15 D(1,3,6,7) 102.3049 -DE/DX = 0.0 ! ! D16 D(1,3,6,8) -103.1841 -DE/DX = 0.0 ! ! D17 D(1,3,6,9) 0.0007 -DE/DX = 0.0 ! ! D18 D(4,3,6,7) -0.0009 -DE/DX = 0.0 ! ! D19 D(4,3,6,8) 154.51 -DE/DX = 0.0 ! ! D20 D(4,3,6,9) -102.3051 -DE/DX = 0.0 ! ! D21 D(5,3,6,7) -154.5121 -DE/DX = 0.0 ! ! D22 D(5,3,6,8) -0.0012 -DE/DX = 0.0 ! ! D23 D(5,3,6,9) 103.1837 -DE/DX = 0.0 ! ! D24 D(15,3,6,7) 76.1587 -DE/DX = 0.0 ! ! D25 D(15,3,6,8) -129.3304 -DE/DX = 0.0 ! ! D26 D(15,3,6,9) -26.1455 -DE/DX = 0.0 ! ! D27 D(1,3,16,9) -97.3574 -DE/DX = 0.0 ! ! D28 D(4,3,16,9) 176.5409 -DE/DX = 0.0 ! ! D29 D(5,3,16,9) -41.7589 -DE/DX = 0.0 ! ! D30 D(15,3,16,9) -125.4243 -DE/DX = 0.0 ! ! D31 D(3,6,9,10) -175.2803 -DE/DX = 0.0 ! ! D32 D(3,6,9,11) -51.8345 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 62.5223 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -174.032 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -52.7617 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 70.6841 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) -109.9724 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 59.7603 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) -0.6464 -DE/DX = 0.0 ! ! D40 D(10,9,11,13) 169.0863 -DE/DX = 0.0 ! ! D41 D(16,9,11,12) 155.6381 -DE/DX = 0.0 ! ! D42 D(16,9,11,13) -34.6293 -DE/DX = 0.0 ! ! D43 D(10,9,16,3) -127.5753 -DE/DX = 0.0 ! ! D44 D(11,9,16,3) 74.978 -DE/DX = 0.0 ! ! D45 D(9,11,13,1) -0.0026 -DE/DX = 0.0 ! ! D46 D(9,11,13,14) -169.8593 -DE/DX = 0.0 ! ! D47 D(12,11,13,1) 169.8547 -DE/DX = 0.0 ! ! D48 D(12,11,13,14) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465248 -0.142690 0.127100 2 1 0 -2.542713 0.073055 0.119870 3 6 0 -0.669898 1.623816 -0.732076 4 1 0 -1.211436 1.416905 -1.667162 5 1 0 -1.212081 2.242670 -0.002533 6 6 0 0.712113 1.578529 -0.709111 7 1 0 1.269706 1.335589 -1.625916 8 1 0 1.269117 2.161383 0.038689 9 6 0 1.361359 -0.235238 0.174004 10 1 0 2.450265 -0.090371 0.202723 11 6 0 0.627395 -0.190479 1.343987 12 1 0 1.141372 -0.019802 2.303534 13 6 0 -0.769121 -0.144781 1.320813 14 1 0 -1.302358 0.060132 2.262992 15 1 0 -1.102068 -0.705148 -0.746634 16 1 0 0.991410 -0.773714 -0.711913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098877 0.000000 3 C 2.119270 2.576452 0.000000 4 H 2.390843 2.602251 1.100209 0.000000 5 H 2.402257 2.548096 1.099625 1.858191 0.000000 6 C 2.898749 3.680700 1.382944 2.155000 2.154729 7 H 3.569082 4.379076 2.155015 2.482817 3.101199 8 H 3.576775 4.347155 2.154725 3.101180 2.482871 9 C 2.828510 3.916599 2.898804 3.569137 3.576840 10 H 3.916593 4.996339 3.680721 4.379087 4.347182 11 C 2.421209 3.408446 3.047077 3.877113 3.334217 12 H 3.398004 4.283631 3.898347 4.833865 3.996932 13 C 1.381864 2.152985 2.711482 3.400367 2.765389 14 H 2.151675 2.476212 3.437375 4.158751 3.147098 15 H 1.100758 1.852535 2.368766 2.315695 3.042272 16 H 2.671573 3.728124 2.916934 3.250207 3.802258 6 7 8 9 10 6 C 0.000000 7 H 1.100210 0.000000 8 H 1.099626 1.858184 0.000000 9 C 2.119236 2.390734 2.402209 0.000000 10 H 2.576401 2.602115 2.548021 1.098877 0.000000 11 C 2.711416 3.400261 2.765296 1.381871 2.152989 12 H 3.437289 4.158622 3.146968 2.151675 2.476204 13 C 3.047038 3.877051 3.334164 2.421218 3.408451 14 H 3.898336 4.833830 3.996907 3.398014 4.283637 15 H 2.916820 3.250086 3.802137 2.671490 3.728042 16 H 2.368768 2.315601 3.042255 1.100758 1.852505 11 12 13 14 15 11 C 0.000000 12 H 1.101831 0.000000 13 C 1.397456 2.152056 0.000000 14 H 2.152051 2.445373 1.101831 0.000000 15 H 2.761634 3.847888 2.167764 3.111851 0.000000 16 H 2.167809 3.111879 2.761703 3.847952 2.094888 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 0.383596 1.414278 0.512230 2 1 0 0.272029 2.498189 0.370035 3 6 0 -1.456127 0.691374 -0.252060 4 1 0 -2.000913 1.241241 0.529806 5 1 0 -1.301058 1.241356 -1.191554 6 6 0 -1.455974 -0.691570 -0.252056 7 1 0 -2.000619 -1.241576 0.529812 8 1 0 -1.300803 -1.241515 -1.191555 9 6 0 0.383808 -1.414232 0.512224 10 1 0 0.272370 -2.498150 0.369985 11 6 0 1.255213 -0.698632 -0.286611 12 1 0 1.843238 -1.222545 -1.057178 13 6 0 1.255125 0.698824 -0.286588 14 1 0 1.843113 1.222828 -1.057122 15 1 0 0.089319 1.047404 1.507455 16 1 0 0.089478 -1.047484 1.507480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765134 3.8581367 2.4540156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17075 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897622 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895387 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892005 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165091 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878544 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165098 0.000000 0.000000 0.000000 14 H 0.000000 0.878545 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.890065 Mulliken atomic charges: 1 1 C -0.169129 2 H 0.102378 3 C -0.212151 4 H 0.104613 5 H 0.107999 6 C -0.212151 7 H 0.104613 8 H 0.107995 9 C -0.169129 10 H 0.102373 11 C -0.165091 12 H 0.121456 13 C -0.165098 14 H 0.121455 15 H 0.109933 16 H 0.109935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 H 0.000000 3 C 0.000461 4 H 0.000000 5 H 0.000000 6 C 0.000457 7 H 0.000000 8 H 0.000000 9 C 0.043179 10 H 0.000000 11 C -0.043635 12 H 0.000000 13 C -0.043644 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,ts ,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1|C,-1.4 652476711,-0.1426900183,0.1270999222|H,-2.5427130794,0.0730548688,0.11 9869553|C,-0.6698983509,1.6238157508,-0.7320761812|H,-1.2114359651,1.4 169052993,-1.6671615337|H,-1.212080827,2.2426698485,-0.0025330426|C,0. 7121131995,1.5785286623,-0.7091111591|H,1.2697063394,1.3355890811,-1.6 259163911|H,1.269117255,2.1613825826,0.0386891618|C,1.3613585599,-0.23 5238012,0.1740039801|H,2.4502654805,-0.0903706937,0.2027229755|C,0.627 3953452,-0.1904788248,1.343987286|H,1.1413720854,-0.0198024905,2.30353 36685|C,-0.7691212699,-0.1447806041,1.3208132089|H,-1.3023578457,0.060 1318601,2.262992384|H,-1.102067601,-0.7051478115,-0.7466337584|H,0.991 4101053,-0.7737140186,-0.711913274||Version=IA32W-G03RevE.01|State=1-A |HF=0.1116289|RMSD=0.000e+000|RMSF=5.333e-006|Thermal=0.|Dipole=0.0066 723,0.1048068,-0.1936908|PG=C01 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:38:11 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: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Transition State\Berny_TS_opt.chk Charge = 0 Multiplicity = 1 C,0,-1.4652476711,-0.1426900183,0.1270999222 H,0,-2.5427130794,0.0730548688,0.119869553 C,0,-0.6698983509,1.6238157508,-0.7320761812 H,0,-1.2114359651,1.4169052993,-1.6671615337 H,0,-1.212080827,2.2426698485,-0.0025330426 C,0,0.7121131995,1.5785286623,-0.7091111591 H,0,1.2697063394,1.3355890811,-1.6259163911 H,0,1.269117255,2.1613825826,0.0386891618 C,0,1.3613585599,-0.235238012,0.1740039801 H,0,2.4502654805,-0.0903706937,0.2027229755 C,0,0.6273953452,-0.1904788248,1.343987286 H,0,1.1413720854,-0.0198024905,2.3035336685 C,0,-0.7691212699,-0.1447806041,1.3208132089 H,0,-1.3023578457,0.0601318601,2.262992384 H,0,-1.102067601,-0.7051478115,-0.7466337584 H,0,0.9914101053,-0.7737140186,-0.711913274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1193 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3829 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3688 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.9169 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(6,9) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(6,16) 2.3688 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3819 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.6342 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 119.995 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.7466 calculate D2E/DX2 analytically ! ! A4 A(3,1,13) 99.3471 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 121.245 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 90.1765 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 90.8649 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 109.9386 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 61.6942 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 115.2788 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 119.9892 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 73.744 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 97.564 calculate D2E/DX2 analytically ! ! A14 A(5,3,6) 120.0093 calculate D2E/DX2 analytically ! ! A15 A(5,3,15) 117.8689 calculate D2E/DX2 analytically ! ! A16 A(5,3,16) 137.6298 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 98.6401 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 45.2373 calculate D2E/DX2 analytically ! ! A19 A(3,6,7) 119.9906 calculate D2E/DX2 analytically ! ! A20 A(3,6,8) 120.0088 calculate D2E/DX2 analytically ! ! A21 A(3,6,9) 109.9438 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 115.2779 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 90.1719 calculate D2E/DX2 analytically ! ! A24 A(7,6,16) 73.739 calculate D2E/DX2 analytically ! ! A25 A(8,6,9) 90.8639 calculate D2E/DX2 analytically ! ! A26 A(8,6,16) 117.8675 calculate D2E/DX2 analytically ! ! A27 A(6,9,10) 101.6329 calculate D2E/DX2 analytically ! ! A28 A(6,9,11) 99.3449 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 119.9948 calculate D2E/DX2 analytically ! ! A30 A(10,9,16) 114.7437 calculate D2E/DX2 analytically ! ! A31 A(11,9,16) 121.2488 calculate D2E/DX2 analytically ! ! A32 A(9,11,12) 119.6425 calculate D2E/DX2 analytically ! ! A33 A(9,11,13) 121.1847 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 118.3944 calculate D2E/DX2 analytically ! ! A35 A(1,13,11) 121.1845 calculate D2E/DX2 analytically ! ! A36 A(1,13,14) 119.6432 calculate D2E/DX2 analytically ! ! A37 A(11,13,14) 118.3939 calculate D2E/DX2 analytically ! ! A38 A(3,16,9) 78.1645 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -62.5229 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 52.7621 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 175.2804 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) -161.0253 calculate D2E/DX2 analytically ! ! D5 D(13,1,3,4) 174.0299 calculate D2E/DX2 analytically ! ! D6 D(13,1,3,5) -70.6851 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,6) 51.8332 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,16) 75.5275 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,11) -169.087 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,14) 0.6449 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -59.7579 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,14) 109.9741 calculate D2E/DX2 analytically ! ! D13 D(15,1,13,11) 34.63 calculate D2E/DX2 analytically ! ! D14 D(15,1,13,14) -155.6381 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,7) 102.3049 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,8) -103.1841 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,9) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,7) -0.0009 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,8) 154.51 calculate D2E/DX2 analytically ! ! D20 D(4,3,6,9) -102.3051 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,7) -154.5121 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,8) -0.0012 calculate D2E/DX2 analytically ! ! D23 D(5,3,6,9) 103.1837 calculate D2E/DX2 analytically ! ! D24 D(15,3,6,7) 76.1587 calculate D2E/DX2 analytically ! ! D25 D(15,3,6,8) -129.3304 calculate D2E/DX2 analytically ! ! D26 D(15,3,6,9) -26.1455 calculate D2E/DX2 analytically ! ! D27 D(1,3,16,9) -97.3574 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,9) 176.5409 calculate D2E/DX2 analytically ! ! D29 D(5,3,16,9) -41.7589 calculate D2E/DX2 analytically ! ! D30 D(15,3,16,9) -125.4243 calculate D2E/DX2 analytically ! ! D31 D(3,6,9,10) -175.2803 calculate D2E/DX2 analytically ! ! D32 D(3,6,9,11) -51.8345 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) 62.5223 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,11) -174.032 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -52.7617 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 70.6841 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) -109.9724 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 59.7603 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,12) -0.6464 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,13) 169.0863 calculate D2E/DX2 analytically ! ! D41 D(16,9,11,12) 155.6381 calculate D2E/DX2 analytically ! ! D42 D(16,9,11,13) -34.6293 calculate D2E/DX2 analytically ! ! D43 D(10,9,16,3) -127.5753 calculate D2E/DX2 analytically ! ! D44 D(11,9,16,3) 74.978 calculate D2E/DX2 analytically ! ! D45 D(9,11,13,1) -0.0026 calculate D2E/DX2 analytically ! ! D46 D(9,11,13,14) -169.8593 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,1) 169.8547 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,14) -0.002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465248 -0.142690 0.127100 2 1 0 -2.542713 0.073055 0.119870 3 6 0 -0.669898 1.623816 -0.732076 4 1 0 -1.211436 1.416905 -1.667162 5 1 0 -1.212081 2.242670 -0.002533 6 6 0 0.712113 1.578529 -0.709111 7 1 0 1.269706 1.335589 -1.625916 8 1 0 1.269117 2.161383 0.038689 9 6 0 1.361359 -0.235238 0.174004 10 1 0 2.450265 -0.090371 0.202723 11 6 0 0.627395 -0.190479 1.343987 12 1 0 1.141372 -0.019802 2.303534 13 6 0 -0.769121 -0.144781 1.320813 14 1 0 -1.302358 0.060132 2.262992 15 1 0 -1.102068 -0.705148 -0.746634 16 1 0 0.991410 -0.773714 -0.711913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098877 0.000000 3 C 2.119270 2.576452 0.000000 4 H 2.390843 2.602251 1.100209 0.000000 5 H 2.402257 2.548096 1.099625 1.858191 0.000000 6 C 2.898749 3.680700 1.382944 2.155000 2.154729 7 H 3.569082 4.379076 2.155015 2.482817 3.101199 8 H 3.576775 4.347155 2.154725 3.101180 2.482871 9 C 2.828510 3.916599 2.898804 3.569137 3.576840 10 H 3.916593 4.996339 3.680721 4.379087 4.347182 11 C 2.421209 3.408446 3.047077 3.877113 3.334217 12 H 3.398004 4.283631 3.898347 4.833865 3.996932 13 C 1.381864 2.152985 2.711482 3.400367 2.765389 14 H 2.151675 2.476212 3.437375 4.158751 3.147098 15 H 1.100758 1.852535 2.368766 2.315695 3.042272 16 H 2.671573 3.728124 2.916934 3.250207 3.802258 6 7 8 9 10 6 C 0.000000 7 H 1.100210 0.000000 8 H 1.099626 1.858184 0.000000 9 C 2.119236 2.390734 2.402209 0.000000 10 H 2.576401 2.602115 2.548021 1.098877 0.000000 11 C 2.711416 3.400261 2.765296 1.381871 2.152989 12 H 3.437289 4.158622 3.146968 2.151675 2.476204 13 C 3.047038 3.877051 3.334164 2.421218 3.408451 14 H 3.898336 4.833830 3.996907 3.398014 4.283637 15 H 2.916820 3.250086 3.802137 2.671490 3.728042 16 H 2.368768 2.315601 3.042255 1.100758 1.852505 11 12 13 14 15 11 C 0.000000 12 H 1.101831 0.000000 13 C 1.397456 2.152056 0.000000 14 H 2.152051 2.445373 1.101831 0.000000 15 H 2.761634 3.847888 2.167764 3.111851 0.000000 16 H 2.167809 3.111879 2.761703 3.847952 2.094888 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 0.383596 1.414278 0.512230 2 1 0 0.272029 2.498189 0.370035 3 6 0 -1.456127 0.691374 -0.252060 4 1 0 -2.000913 1.241241 0.529806 5 1 0 -1.301058 1.241356 -1.191554 6 6 0 -1.455974 -0.691570 -0.252056 7 1 0 -2.000619 -1.241576 0.529812 8 1 0 -1.300803 -1.241515 -1.191555 9 6 0 0.383808 -1.414232 0.512224 10 1 0 0.272370 -2.498150 0.369985 11 6 0 1.255213 -0.698632 -0.286611 12 1 0 1.843238 -1.222545 -1.057178 13 6 0 1.255125 0.698824 -0.286588 14 1 0 1.843113 1.222828 -1.057122 15 1 0 0.089319 1.047404 1.507455 16 1 0 0.089478 -1.047484 1.507480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765134 3.8581367 2.4540156 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 125.0019337275 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Di els Alder\Transition State\Berny_TS_opt.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= 8.788147 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427500 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070866 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025940 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037710 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037602 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037506 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037531 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037526 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037520 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037530 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037525 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037511 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037520 Diff= 0.874D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037519 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.682D-06 DiagD=F ESCF= 3.037518 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.452D-06 DiagD=F ESCF= 3.037519 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037519 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037519 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= 3.037519 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037519 Diff=-0.763D-09 RMSDP= 0.118D-05. It= 22 PL= 0.522D-06 DiagD=F ESCF= 3.037519 Diff=-0.254D-09 RMSDP= 0.442D-06. It= 23 PL= 0.129D-06 DiagD=F ESCF= 3.037519 Diff= 0.508D-09 RMSDP= 0.334D-06. It= 24 PL= 0.989D-07 DiagD=F ESCF= 3.037519 Diff=-0.543D-09 RMSDP= 0.958D-06. It= 25 PL= 0.367D-07 DiagD=F ESCF= 3.037519 Diff=-0.263D-08 RMSDP= 0.228D-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= 44 J= 3 Difference= 6.1646553373D-05 Max difference between analytic and numerical forces: I= 8 Difference= 9.1468869464D-05 Energy= 0.111628935748 NIter= 26. Dipole moment= -0.214635 -0.000043 0.049768 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17075 -1.10547 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45569 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897622 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895387 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212151 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895387 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892005 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165091 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878544 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165098 0.000000 0.000000 0.000000 14 H 0.000000 0.878545 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.890065 Mulliken atomic charges: 1 1 C -0.169129 2 H 0.102378 3 C -0.212151 4 H 0.104613 5 H 0.107999 6 C -0.212151 7 H 0.104613 8 H 0.107995 9 C -0.169129 10 H 0.102373 11 C -0.165091 12 H 0.121456 13 C -0.165098 14 H 0.121455 15 H 0.109933 16 H 0.109935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 H 0.000000 3 C 0.000461 4 H 0.000000 5 H 0.000000 6 C 0.000457 7 H 0.000000 8 H 0.000000 9 C 0.043179 10 H 0.000000 11 C -0.043635 12 H 0.000000 13 C -0.043644 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032817 2 H 0.067308 3 C -0.129087 4 H 0.064623 5 H 0.052446 6 C -0.129084 7 H 0.064624 8 H 0.052437 9 C -0.032828 10 H 0.067307 11 C -0.168903 12 H 0.101538 13 C -0.168908 14 H 0.101540 15 H 0.044923 16 H 0.044930 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079413 2 H 0.000000 3 C -0.012018 4 H 0.000000 5 H 0.000000 6 C -0.012023 7 H 0.000000 8 H 0.000000 9 C 0.079408 10 H 0.000000 11 C -0.067365 12 H 0.000000 13 C -0.067368 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -955.6983 -6.5070 -6.0468 -1.2753 0.0674 0.1446 Low frequencies --- 1.2220 146.9386 246.7265 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3304911 1.4112125 1.2383377 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.6983 146.9385 246.7265 Red. masses -- 6.2233 1.9522 4.8561 Frc consts -- 3.3490 0.0248 0.1742 IR Inten -- 5.6223 0.2707 0.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 2 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 3 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 4 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 5 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 8 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 9 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 10 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 11 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 12 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 13 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 14 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.2241 389.5787 421.9868 Red. masses -- 2.8218 2.8254 2.0635 Frc consts -- 0.1232 0.2526 0.2165 IR Inten -- 0.4634 0.0433 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.16 0.01 0.24 -0.05 0.04 0.00 0.05 2 1 0.05 -0.01 0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 3 6 0.13 0.00 -0.07 0.09 0.00 0.02 0.12 -0.02 0.02 4 1 0.03 0.01 -0.14 0.07 -0.01 0.01 0.17 0.04 0.02 5 1 0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 6 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 8 1 0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 9 6 0.03 0.03 0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 10 1 0.05 0.01 0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 11 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 0.11 0.03 0.12 12 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 13 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 14 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 15 1 0.12 -0.12 0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 0.12 0.12 0.14 -0.01 -0.47 0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 505.9805 629.6125 685.3055 Red. masses -- 3.5565 2.0824 1.0990 Frc consts -- 0.5365 0.4864 0.3041 IR Inten -- 0.8562 0.5519 1.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 2 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 3 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 4 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 5 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 6 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 7 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 8 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 9 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 10 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 11 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 12 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 13 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 14 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.3024 816.8052 876.0582 Red. masses -- 1.1441 1.2530 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.3204 0.3714 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 2 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 3 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 4 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 5 1 -0.01 0.01 0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 6 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 7 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 8 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 9 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 10 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 11 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 12 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 13 6 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 14 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 15 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 13 14 15 A A A Frequencies -- 916.1227 923.0473 938.3461 Red. masses -- 1.2169 1.1505 1.0718 Frc consts -- 0.6018 0.5775 0.5560 IR Inten -- 2.5155 28.9804 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.31 0.05 0.02 0.38 0.05 0.13 0.01 0.01 0.03 3 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 4 1 -0.28 -0.05 -0.13 -0.09 0.01 -0.05 0.42 0.03 0.22 5 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 -0.28 0.05 -0.13 -0.09 -0.01 -0.05 -0.42 0.03 -0.22 8 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 9 6 0.03 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 10 1 0.31 -0.05 0.02 0.38 -0.05 0.13 -0.01 0.01 -0.03 11 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 12 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 13 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 14 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 15 1 0.34 0.20 0.20 -0.24 0.00 -0.09 0.06 0.00 0.02 16 1 0.34 -0.20 0.20 -0.24 0.00 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.0359 992.5683 1046.3074 Red. masses -- 1.4586 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6987 IR Inten -- 4.6527 2.4594 1.3708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.01 -0.09 0.04 0.03 0.00 0.01 2 1 -0.15 -0.02 -0.06 0.27 -0.11 -0.42 -0.27 -0.06 -0.16 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 4 1 0.01 0.02 0.00 0.12 0.03 0.05 0.32 0.07 0.17 5 1 0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 7 1 -0.01 0.02 0.00 0.12 -0.03 0.05 -0.32 0.06 -0.17 8 1 -0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 9 6 -0.02 0.01 -0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 10 1 0.15 -0.02 0.06 0.27 0.11 -0.42 0.27 -0.06 0.16 11 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 12 1 -0.49 0.05 -0.42 0.02 -0.13 0.12 0.04 0.02 0.01 13 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 14 1 0.49 0.05 0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 15 1 0.17 0.02 0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 16 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5267 1100.5785 1101.0691 Red. masses -- 1.5746 1.2070 1.3598 Frc consts -- 1.0993 0.8614 0.9713 IR Inten -- 0.1027 35.2499 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 2 1 -0.21 0.11 0.36 0.27 0.04 0.12 -0.38 0.00 0.02 3 6 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 4 1 0.12 0.04 0.06 0.31 0.09 0.16 -0.27 -0.10 -0.13 5 1 0.20 0.01 0.04 0.36 0.11 0.11 -0.30 -0.04 -0.07 6 6 0.04 -0.01 0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 7 1 -0.12 0.04 -0.06 0.31 -0.09 0.15 0.28 -0.10 0.13 8 1 -0.20 0.01 -0.04 0.35 -0.11 0.11 0.31 -0.04 0.08 9 6 0.04 0.09 0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 10 1 0.21 0.11 -0.36 0.26 -0.04 0.12 0.39 0.00 -0.01 11 6 0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 12 1 0.01 -0.21 0.02 -0.01 0.05 -0.01 0.00 -0.14 0.04 13 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 14 1 -0.01 -0.21 -0.02 -0.01 -0.04 -0.01 0.00 -0.14 -0.04 15 1 0.37 -0.22 -0.02 0.34 0.05 0.11 -0.24 -0.18 -0.14 16 1 -0.37 -0.22 0.02 0.33 -0.05 0.10 0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.4362 1208.2095 1267.8737 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0806 0.2401 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 2 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 3 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 5 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 8 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 10 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 11 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 13 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.5827 1370.7715 1393.0612 Red. masses -- 1.1952 1.2500 1.1028 Frc consts -- 1.2903 1.3839 1.2609 IR Inten -- 0.0216 0.4071 0.7607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 2 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 3 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 4 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.18 0.12 5 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 6 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 7 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.18 -0.12 8 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 9 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 11 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 12 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.12 0.03 13 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 14 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.12 -0.03 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.39 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.39 0.09 28 29 30 A A A Frequencies -- 1395.4545 1484.1153 1540.6948 Red. masses -- 1.1155 1.8384 3.8006 Frc consts -- 1.2799 2.3858 5.3153 IR Inten -- 0.2645 0.9758 3.6644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 2 1 0.11 -0.01 -0.19 -0.20 -0.03 0.43 -0.21 0.00 0.09 3 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 4 1 0.03 0.35 -0.26 -0.05 0.04 -0.10 0.08 -0.11 0.33 5 1 -0.16 0.37 0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 6 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 7 1 -0.03 0.35 0.26 -0.05 -0.04 -0.10 0.08 0.11 0.33 8 1 0.16 0.37 -0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 9 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 10 1 -0.11 -0.01 0.19 -0.20 0.03 0.43 -0.21 0.00 0.09 11 6 0.01 0.02 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 12 1 -0.02 -0.07 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.06 13 6 -0.01 0.02 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 14 1 0.02 -0.07 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 15 1 0.08 -0.19 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 16 1 -0.08 -0.19 0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6572 1720.5468 3144.4273 Red. masses -- 6.6540 8.8712 1.0979 Frc consts -- 11.1926 15.4726 6.3955 IR Inten -- 3.8789 0.0624 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 2 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 3 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 4 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 5 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 6 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 7 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.35 8 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 9 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 10 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 11 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 12 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 13 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 16 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 34 35 36 A A A Frequencies -- 3149.1313 3150.5494 3173.9607 Red. masses -- 1.0937 1.0912 1.1085 Frc consts -- 6.3902 6.3815 6.5792 IR Inten -- 3.0498 0.8349 7.6654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 2 1 0.04 -0.30 0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 4 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 5 1 0.00 0.02 -0.02 -0.02 -0.07 0.12 0.05 0.22 -0.33 6 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 7 1 0.02 0.03 -0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 8 1 0.00 -0.02 -0.02 0.02 -0.07 -0.12 0.05 -0.22 -0.33 9 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 10 1 0.04 0.30 0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 11 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 12 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 14 1 0.14 0.13 -0.18 0.19 0.17 -0.24 -0.04 -0.03 0.05 15 1 -0.16 -0.18 0.52 -0.14 -0.16 0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 0.52 0.14 -0.16 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.4012 3183.2151 3187.0680 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4429 6.4828 6.2885 IR Inten -- 12.2495 42.1917 18.2867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 2 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 4 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 5 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 7 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 8 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 9 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 10 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 11 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 13 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 15 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 16 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.02 0.06 40 41 42 A A A Frequencies -- 3195.9133 3197.9848 3198.5182 Red. masses -- 1.0515 1.0550 1.0507 Frc consts -- 6.3279 6.3569 6.3334 IR Inten -- 1.3282 4.4133 41.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 2 1 -0.05 0.44 -0.06 -0.07 0.61 -0.09 -0.04 0.39 -0.06 3 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 4 1 0.15 -0.15 -0.23 -0.04 0.04 0.06 -0.18 0.17 0.26 5 1 -0.06 -0.17 0.31 0.01 0.03 -0.05 0.06 0.19 -0.33 6 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.15 -0.15 0.23 -0.04 -0.04 0.05 0.18 0.17 -0.26 8 1 0.06 -0.17 -0.31 0.01 -0.03 -0.05 -0.06 0.19 0.33 9 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 10 1 0.05 0.44 0.06 -0.06 -0.61 -0.09 0.04 0.40 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 15 1 -0.07 -0.10 0.24 -0.08 -0.13 0.29 -0.07 -0.09 0.22 16 1 0.07 -0.10 -0.24 -0.08 0.12 0.29 0.07 -0.09 -0.23 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.36963 467.77534 735.42368 X 0.99964 -0.00003 -0.02693 Y 0.00003 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37651 3.85814 2.45402 1 imaginary frequencies ignored. Zero-point vibrational energy 371803.5 (Joules/Mol) 88.86317 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.41 354.98 391.67 560.52 607.14 (Kelvin) 727.99 905.87 986.00 1049.30 1175.20 1260.45 1318.09 1328.06 1350.07 1415.81 1428.08 1505.40 1566.15 1583.49 1584.19 1683.99 1738.34 1824.19 1947.50 1972.23 2004.30 2007.75 2135.31 2216.71 2431.04 2475.48 4524.12 4530.89 4532.93 4566.62 4567.25 4579.93 4585.47 4598.20 4601.18 4601.95 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.995 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 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 0.210104D-51 -51.677566 -118.991992 Total V=0 0.288083D+14 13.459517 30.991684 Vib (Bot) 0.533163D-64 -64.273140 -147.994374 Vib (Bot) 1 0.138117D+01 0.140246 0.322928 Vib (Bot) 2 0.792265D+00 -0.101130 -0.232859 Vib (Bot) 3 0.709128D+00 -0.149275 -0.343719 Vib (Bot) 4 0.460973D+00 -0.336325 -0.774416 Vib (Bot) 5 0.415469D+00 -0.381461 -0.878347 Vib (Bot) 6 0.323093D+00 -0.490672 -1.129815 Vib (V=0) 0.731043D+01 0.863943 1.989302 Vib (V=0) 1 0.196888D+01 0.294220 0.677466 Vib (V=0) 2 0.143685D+01 0.157411 0.362452 Vib (V=0) 3 0.136768D+01 0.135983 0.313113 Vib (V=0) 4 0.118007D+01 0.071908 0.165574 Vib (V=0) 5 0.115009D+01 0.060731 0.139839 Vib (V=0) 6 0.109531D+01 0.039535 0.091034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129777 11.811748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007845 -0.000004201 -0.000002102 2 1 0.000000775 -0.000002300 -0.000006926 3 6 0.000021354 0.000001392 -0.000002967 4 1 -0.000000209 0.000000938 0.000003803 5 1 0.000002074 -0.000003628 -0.000002048 6 6 -0.000016165 0.000009349 -0.000005373 7 1 -0.000002709 0.000004538 0.000000809 8 1 -0.000002413 -0.000002175 -0.000001824 9 6 0.000005752 -0.000002023 0.000005100 10 1 0.000001099 -0.000002708 -0.000004368 11 6 0.000005841 -0.000006304 -0.000003623 12 1 -0.000002211 0.000000796 0.000001366 13 6 -0.000001855 0.000000016 0.000004939 14 1 0.000001750 0.000001452 0.000001309 15 1 -0.000002949 0.000003294 0.000003995 16 1 -0.000002289 0.000001565 0.000007910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021354 RMS 0.000005375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016151 RMS 0.000002759 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 --- -0.08255 0.00175 0.00928 0.01020 0.01099 Eigenvalues --- 0.01170 0.01579 0.01621 0.02027 0.02202 Eigenvalues --- 0.02278 0.02474 0.02770 0.02891 0.03263 Eigenvalues --- 0.03501 0.04341 0.04657 0.04894 0.05026 Eigenvalues --- 0.06101 0.06320 0.06826 0.08304 0.09404 Eigenvalues --- 0.11527 0.11574 0.14305 0.28732 0.29306 Eigenvalues --- 0.34604 0.34670 0.35242 0.35964 0.36093 Eigenvalues --- 0.36458 0.36523 0.37410 0.45257 0.57579 Eigenvalues --- 0.57847 0.657231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00102 0.54902 -0.12748 -0.00928 -0.00459 R6 R7 R8 R9 R10 1 -0.00474 -0.14917 0.08728 0.03786 -0.00458 R11 R12 R13 R14 R15 1 -0.00259 0.49527 0.13051 -0.00260 -0.12297 R16 R17 R18 R19 A1 1 -0.01258 0.00140 0.13331 0.00207 -0.01123 A2 A3 A4 A5 A6 1 0.03039 -0.00510 -0.00361 0.06235 -0.05451 A7 A8 A9 A10 A11 1 -0.06082 -0.01062 -0.04423 -0.01022 0.03030 A12 A13 A14 A15 A16 1 -0.05954 -0.02159 0.03130 -0.08115 -0.06435 A17 A18 A19 A20 A21 1 0.01896 -0.00993 0.04853 0.02543 -0.00857 A22 A23 A24 A25 A26 1 -0.02003 -0.06215 -0.04056 -0.06344 -0.08345 A27 A28 A29 A30 A31 1 -0.00032 0.00955 0.02874 0.02582 0.00350 A32 A33 A34 A35 A36 1 0.01746 0.02551 -0.03840 0.03317 0.01200 A37 A38 D1 D2 D3 1 -0.04134 0.13958 0.00672 -0.00513 -0.00033 D4 D5 D6 D7 D8 1 -0.00179 -0.02090 -0.03275 -0.02795 -0.02941 D9 D10 D11 D12 D13 1 0.01973 0.04049 0.01513 0.03589 -0.22608 D14 D15 D16 D17 D18 1 -0.20532 -0.06694 0.06573 -0.00720 -0.00636 D19 D20 D21 D22 D23 1 0.12631 0.05338 -0.13497 -0.00230 -0.07523 D24 D25 D26 D27 D28 1 -0.06411 0.06856 -0.00437 0.08674 0.14500 D29 D30 D31 D32 D33 1 -0.02225 0.06861 0.00075 0.03490 -0.02333 D34 D35 D36 D37 D38 1 0.01082 -0.00151 0.03264 -0.02263 0.00326 D39 D40 D41 D42 D43 1 -0.00580 0.02010 0.16391 0.18980 0.11508 D44 D45 D46 D47 D48 1 -0.04731 -0.00463 -0.03035 0.02644 0.00072 Angle between quadratic step and forces= 68.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R2 4.00484 0.00000 0.00000 -0.00008 -0.00008 4.00476 R3 2.61134 0.00001 0.00000 0.00002 0.00002 2.61137 R4 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R5 2.07909 0.00000 0.00000 -0.00001 -0.00001 2.07909 R6 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R7 2.61339 -0.00002 0.00000 -0.00001 -0.00001 2.61337 R8 4.47632 0.00000 0.00000 0.00001 0.00001 4.47633 R9 5.51221 0.00000 0.00000 -0.00016 -0.00016 5.51205 R10 2.07910 0.00000 0.00000 -0.00001 -0.00001 2.07909 R11 2.07799 0.00000 0.00000 -0.00001 -0.00001 2.07799 R12 4.00478 0.00001 0.00000 -0.00001 -0.00001 4.00476 R13 4.47632 0.00000 0.00000 0.00001 0.00001 4.47633 R14 2.07658 0.00000 0.00000 -0.00001 -0.00001 2.07657 R15 2.61136 0.00000 0.00000 0.00001 0.00001 2.61137 R16 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08012 R17 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R18 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R19 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 A1 1.77385 0.00000 0.00000 0.00000 0.00000 1.77385 A2 2.09431 0.00000 0.00000 0.00007 0.00007 2.09437 A3 2.00271 0.00000 0.00000 -0.00006 -0.00006 2.00265 A4 1.73393 0.00000 0.00000 -0.00002 -0.00002 1.73392 A5 2.11613 0.00000 0.00000 -0.00002 -0.00002 2.11610 A6 1.57388 0.00000 0.00000 0.00002 0.00002 1.57389 A7 1.58589 0.00000 0.00000 -0.00002 -0.00002 1.58587 A8 1.91879 0.00000 0.00000 0.00005 0.00005 1.91884 A9 1.07677 0.00000 0.00000 -0.00002 -0.00002 1.07675 A10 2.01199 0.00000 0.00000 -0.00002 -0.00002 2.01197 A11 2.09421 0.00000 0.00000 0.00002 0.00002 2.09422 A12 1.28708 0.00000 0.00000 0.00005 0.00005 1.28712 A13 1.70281 0.00000 0.00000 0.00005 0.00005 1.70286 A14 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A15 2.05720 0.00000 0.00000 -0.00002 -0.00002 2.05718 A16 2.40209 0.00000 0.00000 -0.00005 -0.00005 2.40205 A17 1.72159 0.00000 0.00000 0.00003 0.00003 1.72162 A18 0.78954 0.00000 0.00000 -0.00003 -0.00003 0.78951 A19 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09422 A20 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A21 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A22 2.01198 0.00000 0.00000 0.00000 0.00000 2.01197 A23 1.57380 0.00000 0.00000 0.00010 0.00010 1.57389 A24 1.28699 0.00000 0.00000 0.00013 0.00013 1.28712 A25 1.58587 0.00000 0.00000 0.00000 0.00000 1.58587 A26 2.05718 0.00000 0.00000 0.00001 0.00001 2.05718 A27 1.77383 0.00000 0.00000 0.00002 0.00002 1.77385 A28 1.73390 0.00000 0.00000 0.00002 0.00002 1.73392 A29 2.09430 0.00000 0.00000 0.00007 0.00007 2.09437 A30 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A31 2.11619 0.00000 0.00000 -0.00009 -0.00009 2.11610 A32 2.08816 0.00000 0.00000 0.00003 0.00003 2.08819 A33 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A34 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A35 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11506 A36 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A37 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A38 1.36423 0.00000 0.00000 0.00002 0.00002 1.36425 D1 -1.09123 0.00000 0.00000 0.00012 0.00012 -1.09111 D2 0.92087 0.00000 0.00000 0.00010 0.00010 0.92098 D3 3.05922 0.00000 0.00000 0.00009 0.00009 3.05931 D4 -2.81042 0.00000 0.00000 0.00008 0.00008 -2.81035 D5 3.03739 0.00000 0.00000 0.00006 0.00006 3.03745 D6 -1.23369 0.00000 0.00000 0.00004 0.00004 -1.23365 D7 0.90466 0.00000 0.00000 0.00002 0.00002 0.90468 D8 1.31820 0.00000 0.00000 0.00001 0.00001 1.31821 D9 -2.95112 0.00000 0.00000 -0.00003 -0.00003 -2.95116 D10 0.01126 0.00000 0.00000 -0.00005 -0.00005 0.01121 D11 -1.04297 0.00000 0.00000 -0.00002 -0.00002 -1.04299 D12 1.91941 0.00000 0.00000 -0.00003 -0.00003 1.91937 D13 0.60441 0.00000 0.00000 0.00002 0.00002 0.60442 D14 -2.71640 0.00000 0.00000 0.00000 0.00000 -2.71639 D15 1.78556 0.00000 0.00000 0.00008 0.00008 1.78564 D16 -1.80090 0.00000 0.00000 0.00003 0.00003 -1.80088 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 2.69671 0.00000 0.00000 -0.00004 -0.00004 2.69667 D20 -1.78556 0.00000 0.00000 -0.00007 -0.00007 -1.78563 D21 -2.69675 0.00000 0.00000 0.00007 0.00007 -2.69667 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 1.80089 0.00000 0.00000 -0.00002 -0.00002 1.80088 D24 1.32922 0.00000 0.00000 0.00009 0.00009 1.32930 D25 -2.25724 0.00000 0.00000 0.00003 0.00003 -2.25721 D26 -0.45633 0.00000 0.00000 0.00000 0.00000 -0.45633 D27 -1.69921 0.00000 0.00000 -0.00009 -0.00009 -1.69930 D28 3.08122 0.00000 0.00000 -0.00008 -0.00008 3.08114 D29 -0.72883 0.00000 0.00000 -0.00011 -0.00011 -0.72894 D30 -2.18907 0.00000 0.00000 -0.00009 -0.00009 -2.18916 D31 -3.05922 0.00000 0.00000 -0.00009 -0.00009 -3.05931 D32 -0.90468 0.00000 0.00000 0.00000 0.00000 -0.90468 D33 1.09122 0.00000 0.00000 -0.00011 -0.00011 1.09110 D34 -3.03743 0.00000 0.00000 -0.00002 -0.00002 -3.03745 D35 -0.92087 0.00000 0.00000 -0.00011 -0.00011 -0.92098 D36 1.23367 0.00000 0.00000 -0.00002 -0.00002 1.23365 D37 -1.91938 0.00000 0.00000 0.00001 0.00001 -1.91937 D38 1.04301 0.00000 0.00000 -0.00002 -0.00002 1.04299 D39 -0.01128 0.00000 0.00000 0.00007 0.00007 -0.01121 D40 2.95111 0.00000 0.00000 0.00005 0.00005 2.95116 D41 2.71640 0.00000 0.00000 0.00000 0.00000 2.71639 D42 -0.60439 0.00000 0.00000 -0.00003 -0.00003 -0.60442 D43 -2.22661 0.00000 0.00000 -0.00003 -0.00003 -2.22664 D44 1.30861 0.00000 0.00000 0.00002 0.00002 1.30864 D45 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D46 -2.96460 0.00000 0.00000 0.00005 0.00005 -2.96455 D47 2.96452 0.00000 0.00000 0.00002 0.00002 2.96455 D48 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.598072D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0989 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1002 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0996 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3829 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3688 -DE/DX = 0.0 ! ! R9 R(3,16) 2.9169 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R12 R(6,9) 2.1192 -DE/DX = 0.0 ! ! R13 R(6,16) 2.3688 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0989 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3819 -DE/DX = 0.0 ! ! R16 R(9,16) 1.1008 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R18 R(11,13) 1.3975 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.6342 -DE/DX = 0.0 ! ! A2 A(2,1,13) 119.995 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.7466 -DE/DX = 0.0 ! ! A4 A(3,1,13) 99.3471 -DE/DX = 0.0 ! ! A5 A(13,1,15) 121.245 -DE/DX = 0.0 ! ! A6 A(1,3,4) 90.1765 -DE/DX = 0.0 ! ! A7 A(1,3,5) 90.8649 -DE/DX = 0.0 ! ! A8 A(1,3,6) 109.9386 -DE/DX = 0.0 ! ! A9 A(1,3,16) 61.6942 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.2788 -DE/DX = 0.0 ! ! A11 A(4,3,6) 119.9892 -DE/DX = 0.0 ! ! A12 A(4,3,15) 73.744 -DE/DX = 0.0 ! ! A13 A(4,3,16) 97.564 -DE/DX = 0.0 ! ! A14 A(5,3,6) 120.0093 -DE/DX = 0.0 ! ! A15 A(5,3,15) 117.8689 -DE/DX = 0.0 ! ! A16 A(5,3,16) 137.6298 -DE/DX = 0.0 ! ! A17 A(6,3,15) 98.6401 -DE/DX = 0.0 ! ! A18 A(15,3,16) 45.2373 -DE/DX = 0.0 ! ! A19 A(3,6,7) 119.9906 -DE/DX = 0.0 ! ! A20 A(3,6,8) 120.0088 -DE/DX = 0.0 ! ! A21 A(3,6,9) 109.9438 -DE/DX = 0.0 ! ! A22 A(7,6,8) 115.2779 -DE/DX = 0.0 ! ! A23 A(7,6,9) 90.1719 -DE/DX = 0.0 ! ! A24 A(7,6,16) 73.739 -DE/DX = 0.0 ! ! A25 A(8,6,9) 90.8639 -DE/DX = 0.0 ! ! A26 A(8,6,16) 117.8675 -DE/DX = 0.0 ! ! A27 A(6,9,10) 101.6329 -DE/DX = 0.0 ! ! A28 A(6,9,11) 99.3449 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.9948 -DE/DX = 0.0 ! ! A30 A(10,9,16) 114.7437 -DE/DX = 0.0 ! ! A31 A(11,9,16) 121.2488 -DE/DX = 0.0 ! ! A32 A(9,11,12) 119.6425 -DE/DX = 0.0 ! ! A33 A(9,11,13) 121.1847 -DE/DX = 0.0 ! ! A34 A(12,11,13) 118.3944 -DE/DX = 0.0 ! ! A35 A(1,13,11) 121.1845 -DE/DX = 0.0 ! ! A36 A(1,13,14) 119.6432 -DE/DX = 0.0 ! ! A37 A(11,13,14) 118.3939 -DE/DX = 0.0 ! ! A38 A(3,16,9) 78.1645 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -62.5229 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 52.7621 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 175.2804 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -161.0253 -DE/DX = 0.0 ! ! D5 D(13,1,3,4) 174.0299 -DE/DX = 0.0 ! ! D6 D(13,1,3,5) -70.6851 -DE/DX = 0.0 ! ! D7 D(13,1,3,6) 51.8332 -DE/DX = 0.0 ! ! D8 D(13,1,3,16) 75.5275 -DE/DX = 0.0 ! ! D9 D(2,1,13,11) -169.087 -DE/DX = 0.0 ! ! D10 D(2,1,13,14) 0.6449 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) -59.7579 -DE/DX = 0.0 ! ! D12 D(3,1,13,14) 109.9741 -DE/DX = 0.0 ! ! D13 D(15,1,13,11) 34.63 -DE/DX = 0.0 ! ! D14 D(15,1,13,14) -155.6381 -DE/DX = 0.0 ! ! D15 D(1,3,6,7) 102.3049 -DE/DX = 0.0 ! ! D16 D(1,3,6,8) -103.1841 -DE/DX = 0.0 ! ! D17 D(1,3,6,9) 0.0007 -DE/DX = 0.0 ! ! D18 D(4,3,6,7) -0.0009 -DE/DX = 0.0 ! ! D19 D(4,3,6,8) 154.51 -DE/DX = 0.0 ! ! D20 D(4,3,6,9) -102.3051 -DE/DX = 0.0 ! ! D21 D(5,3,6,7) -154.5121 -DE/DX = 0.0 ! ! D22 D(5,3,6,8) -0.0012 -DE/DX = 0.0 ! ! D23 D(5,3,6,9) 103.1837 -DE/DX = 0.0 ! ! D24 D(15,3,6,7) 76.1587 -DE/DX = 0.0 ! ! D25 D(15,3,6,8) -129.3304 -DE/DX = 0.0 ! ! D26 D(15,3,6,9) -26.1455 -DE/DX = 0.0 ! ! D27 D(1,3,16,9) -97.3574 -DE/DX = 0.0 ! ! D28 D(4,3,16,9) 176.5409 -DE/DX = 0.0 ! ! D29 D(5,3,16,9) -41.7589 -DE/DX = 0.0 ! ! D30 D(15,3,16,9) -125.4243 -DE/DX = 0.0 ! ! D31 D(3,6,9,10) -175.2803 -DE/DX = 0.0 ! ! D32 D(3,6,9,11) -51.8345 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) 62.5223 -DE/DX = 0.0 ! ! D34 D(7,6,9,11) -174.032 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -52.7617 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 70.6841 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) -109.9724 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 59.7603 -DE/DX = 0.0 ! ! D39 D(10,9,11,12) -0.6464 -DE/DX = 0.0 ! ! D40 D(10,9,11,13) 169.0863 -DE/DX = 0.0 ! ! D41 D(16,9,11,12) 155.6381 -DE/DX = 0.0 ! ! D42 D(16,9,11,13) -34.6293 -DE/DX = 0.0 ! ! D43 D(10,9,16,3) -127.5753 -DE/DX = 0.0 ! ! D44 D(11,9,16,3) 74.978 -DE/DX = 0.0 ! ! D45 D(9,11,13,1) -0.0026 -DE/DX = 0.0 ! ! D46 D(9,11,13,14) -169.8593 -DE/DX = 0.0 ! ! D47 D(12,11,13,1) 169.8547 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:38:15 2011.