Entering Link 1 = C:\G03W\l1.exe PID= 4028. 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 23-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_dielsa ldernonplanarbutadiene_am1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------------------- optfreq diels alder non planar butadiene ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.5599 -0.47862 -0.11894 H 1.16572 -1.49194 0.0321 H 2.65295 -0.41249 -0.19441 C 0.77918 0.60103 -0.20153 H 1.23039 1.59941 -0.34592 C -0.6677 0.60103 -0.10797 C -1.44842 -0.47862 -0.19056 H -1.1189 1.59941 0.03641 H -2.54147 -0.41248 -0.1151 H -1.05424 -1.49194 -0.3416 C 0.58888 -0.8069 1.65679 H 1.19189 -1.72003 1.56301 H 1.17291 0.11758 1.75909 C -0.73697 -0.81959 1.64725 H -1.33997 0.09354 1.74103 H -1.32099 -1.74407 1.54495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.008 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8552 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1051 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3349 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1051 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.0 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3259 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.003 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0309 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 94.3694 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.9657 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 103.7877 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 72.8436 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 83.7588 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.9985 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 125.4247 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.5753 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 125.425 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 114.575 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.9985 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 121.9656 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 123.0312 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 82.7031 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 115.0028 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 107.5375 calculate D2E/DX2 analytically ! ! A19 A(10,7,14) 80.8699 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 56.4611 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 103.1243 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 107.5224 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.5727 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.7127 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.7146 calculate D2E/DX2 analytically ! ! A26 A(1,13,11) 76.4342 calculate D2E/DX2 analytically ! ! A27 A(7,14,11) 111.1416 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 75.0133 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 82.458 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 122.7127 calculate D2E/DX2 analytically ! ! A31 A(11,14,16) 122.7146 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 114.5727 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 115.9015 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -63.8687 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 8.4817 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 179.4942 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -0.0403 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.2602 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -179.7948 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 95.5569 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) -83.9777 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -14.76 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -131.8394 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 108.5075 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -126.9891 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -16.0276 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 114.9351 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -14.0243 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 166.4191 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 166.419 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -13.1377 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,9) -179.7949 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -0.0402 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 74.0534 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -0.2605 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 179.4943 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,14) -106.4122 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -53.7391 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 66.0171 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -175.9688 calculate D2E/DX2 analytically ! ! D29 D(9,7,14,11) -175.0233 calculate D2E/DX2 analytically ! ! D30 D(9,7,14,15) -55.2672 calculate D2E/DX2 analytically ! ! D31 D(9,7,14,16) 62.747 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 71.5131 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) -168.7307 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -50.7166 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,1) 8.8788 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,1) 67.7338 calculate D2E/DX2 analytically ! ! D37 D(14,11,13,1) -112.2662 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,7) -33.72 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) -119.0658 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) 60.9342 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) -94.6542 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,7) 85.3458 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559900 -0.478624 -0.118943 2 1 0 1.165718 -1.491938 0.032097 3 1 0 2.652948 -0.412489 -0.194406 4 6 0 0.779182 0.601033 -0.201533 5 1 0 1.230391 1.599407 -0.345916 6 6 0 -0.667695 0.601031 -0.107974 7 6 0 -1.448417 -0.478622 -0.190565 8 1 0 -1.118904 1.599410 0.036409 9 1 0 -2.541466 -0.412481 -0.115097 10 1 0 -1.054242 -1.491941 -0.341603 11 6 0 0.588885 -0.806898 1.656788 12 1 0 1.191886 -1.720032 1.563013 13 1 0 1.172905 0.117579 1.759095 14 6 0 -0.736968 -0.819594 1.647254 15 1 0 -1.339969 0.093540 1.741029 16 1 0 -1.320988 -1.744071 1.544947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097725 0.000000 3 H 1.097643 1.851585 0.000000 4 C 1.334916 2.141149 2.130323 0.000000 5 H 2.116200 3.115042 2.468673 1.105073 0.000000 6 C 2.475471 2.785955 3.472947 1.449898 2.157800 7 C 3.009170 2.812488 4.101899 2.475474 3.393870 8 H 3.393870 3.843949 4.281107 2.157801 2.380202 9 H 4.101901 3.863949 5.195019 3.472950 4.281107 10 H 2.812496 2.251194 3.863954 2.785965 3.843956 11 C 2.050330 1.855165 2.800506 2.339196 3.195724 12 H 2.122617 1.548036 2.633038 2.944705 3.829382 13 H 2.008046 2.360745 2.507521 2.057379 2.574915 14 C 2.917416 2.584761 3.879300 2.781170 3.700648 15 H 3.492293 3.422376 4.466023 2.919229 3.637269 16 H 3.559411 2.921642 4.537689 3.600058 4.611262 6 7 8 9 10 6 C 0.000000 7 C 1.334915 0.000000 8 H 1.105077 2.116202 0.000000 9 H 2.130323 1.097646 2.468672 0.000000 10 H 2.141153 1.097726 3.115048 1.851587 0.000000 11 C 2.583726 2.769670 3.366376 3.618595 2.676325 12 H 3.411389 3.404017 4.323074 4.296936 2.953757 13 H 2.665986 3.320837 3.227361 4.194057 3.458854 14 C 2.259159 2.000000 2.931259 2.554963 2.123268 15 H 2.031825 2.017470 2.285223 2.268227 2.633011 16 H 2.942523 2.151650 3.673607 2.453251 1.921925 11 12 13 14 15 11 C 0.000000 12 H 1.098280 0.000000 13 H 1.098273 1.848140 0.000000 14 C 1.325947 2.130343 2.130356 0.000000 15 H 2.130343 3.119459 2.513055 1.098280 0.000000 16 H 2.130356 2.513055 3.119472 1.098273 1.848140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586192 -0.091426 0.522647 2 1 0 1.092343 0.599393 1.218262 3 1 0 2.681949 -0.029141 0.506598 4 6 0 0.915382 -0.944790 -0.254390 5 1 0 1.463556 -1.612745 -0.943250 6 6 0 -0.526913 -1.086800 -0.297094 7 6 0 -1.380215 -0.590715 0.601669 8 1 0 -0.906336 -1.666705 -1.157875 9 1 0 -2.464795 -0.735662 0.515058 10 1 0 -1.057650 -0.015000 1.478885 11 6 0 0.382083 1.331504 -0.331312 12 1 0 0.912670 1.919353 0.429694 13 1 0 1.025341 0.918453 -1.119863 14 6 0 -0.929052 1.136277 -0.300522 15 1 0 -1.459639 0.548428 -1.061529 16 1 0 -1.572309 1.549328 0.488028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0216034 4.0514988 2.7535065 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4319446619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.693D+00 DiagD=T ESCF= 12.348119 Diff= 0.801D+01 RMSDP= 0.243D+00. It= 2 PL= 0.546D-01 DiagD=T ESCF= 6.455080 Diff=-0.589D+01 RMSDP= 0.753D-02. It= 3 PL= 0.155D-01 DiagD=F ESCF= 5.971275 Diff=-0.484D+00 RMSDP= 0.485D-02. It= 4 PL= 0.258D-02 DiagD=F ESCF= 5.852550 Diff=-0.119D+00 RMSDP= 0.178D-02. It= 5 PL= 0.177D-02 DiagD=F ESCF= 5.865610 Diff= 0.131D-01 RMSDP= 0.126D-02. 3-point extrapolation. It= 6 PL= 0.122D-02 DiagD=F ESCF= 5.858005 Diff=-0.760D-02 RMSDP= 0.297D-02. It= 7 PL= 0.496D-02 DiagD=F ESCF= 5.853705 Diff=-0.430D-02 RMSDP= 0.148D-02. It= 8 PL= 0.150D-02 DiagD=F ESCF= 5.861949 Diff= 0.824D-02 RMSDP= 0.111D-02. It= 9 PL= 0.110D-02 DiagD=F ESCF= 5.856144 Diff=-0.580D-02 RMSDP= 0.270D-02. It= 10 PL= 0.292D-03 DiagD=F ESCF= 5.835610 Diff=-0.205D-01 RMSDP= 0.756D-04. It= 11 PL= 0.111D-03 DiagD=F ESCF= 5.850142 Diff= 0.145D-01 RMSDP= 0.211D-04. It= 12 PL= 0.563D-04 DiagD=F ESCF= 5.850139 Diff=-0.249D-05 RMSDP= 0.201D-04. It= 13 PL= 0.157D-04 DiagD=F ESCF= 5.850138 Diff=-0.150D-05 RMSDP= 0.251D-05. It= 14 PL= 0.737D-05 DiagD=F ESCF= 5.850138 Diff= 0.674D-06 RMSDP= 0.146D-05. It= 15 PL= 0.451D-05 DiagD=F ESCF= 5.850138 Diff=-0.107D-07 RMSDP= 0.246D-05. It= 16 PL= 0.691D-06 DiagD=F ESCF= 5.850138 Diff=-0.188D-07 RMSDP= 0.239D-06. It= 17 PL= 0.237D-06 DiagD=F ESCF= 5.850138 Diff= 0.107D-07 RMSDP= 0.131D-06. It= 18 PL= 0.136D-06 DiagD=F ESCF= 5.850138 Diff=-0.940D-10 RMSDP= 0.206D-06. It= 19 PL= 0.465D-07 DiagD=F ESCF= 5.850138 Diff=-0.140D-09 RMSDP= 0.336D-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= 21 J= 20 Difference= 7.5587152244D-05 Max difference between analytic and numerical forces: I= 31 Difference= 1.1283731002D-04 Energy= 0.214992836213 NIter= 20. Dipole moment= -0.029415 -0.058271 0.187119 ********************************************************************** 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 -- -1.43924 -1.17093 -1.14316 -0.89117 -0.80245 Alpha occ. eigenvalues -- -0.69372 -0.62923 -0.59930 -0.54995 -0.52150 Alpha occ. eigenvalues -- -0.50494 -0.46341 -0.45208 -0.43183 -0.41271 Alpha occ. eigenvalues -- -0.33435 -0.31057 Alpha virt. eigenvalues -- 0.01910 0.05718 0.09698 0.14356 0.14494 Alpha virt. eigenvalues -- 0.15253 0.15535 0.16468 0.16913 0.18466 Alpha virt. eigenvalues -- 0.18643 0.19435 0.20665 0.20974 0.21191 Alpha virt. eigenvalues -- 0.21907 0.22300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180942 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869042 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885467 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878826 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167505 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 4.155731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878389 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886980 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883695 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.265828 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892370 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.874976 0.000000 0.000000 0.000000 14 C 0.000000 4.241516 0.000000 0.000000 15 H 0.000000 0.000000 0.884225 0.000000 16 H 0.000000 0.000000 0.000000 0.888429 Mulliken atomic charges: 1 1 C -0.180942 2 H 0.130958 3 H 0.114533 4 C -0.166081 5 H 0.121174 6 C -0.167505 7 C -0.155731 8 H 0.121611 9 H 0.113020 10 H 0.116305 11 C -0.265828 12 H 0.107630 13 H 0.125024 14 C -0.241516 15 H 0.115775 16 H 0.111571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064549 2 H 0.000000 3 H 0.000000 4 C -0.044907 5 H 0.000000 6 C -0.045894 7 C 0.073595 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.033173 12 H 0.000000 13 H 0.000000 14 C -0.014170 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.104456 2 H 0.088984 3 H 0.104014 4 C -0.181292 5 H 0.099976 6 C -0.240150 7 C -0.036024 8 H 0.094312 9 H 0.101125 10 H 0.068692 11 C -0.204826 12 H 0.088938 13 H 0.092634 14 C -0.145325 15 H 0.075818 16 H 0.097682 Sum of APT charges= 0.00010 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.088543 2 H 0.000000 3 H 0.000000 4 C -0.081315 5 H 0.000000 6 C -0.145838 7 C 0.133792 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.023254 12 H 0.000000 13 H 0.000000 14 C 0.028175 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027245028 -0.004617222 -0.051979911 2 1 0.005053882 -0.011444455 -0.040748360 3 1 0.000909600 0.000547550 0.002449195 4 6 -0.027713541 0.039018004 -0.043483032 5 1 0.000062809 0.000045439 0.001487168 6 6 0.031469774 0.053878854 -0.057451589 7 6 -0.021853164 -0.014673413 -0.043598319 8 1 -0.000064929 0.000567282 -0.001237429 9 1 -0.002475808 0.000397268 -0.002591003 10 1 -0.001297959 -0.004056363 -0.022272897 11 6 0.019541637 -0.019625237 0.077316188 12 1 -0.000649041 -0.011596969 0.030843763 13 1 0.000962446 0.001846602 0.036054829 14 6 -0.025639871 -0.023296943 0.059378532 15 1 -0.004585548 0.001131969 0.039109635 16 1 -0.000965313 -0.008122367 0.016723229 ------------------------------------------------------------------- Cartesian Forces: Max 0.077316188 RMS 0.027214240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.122374430 RMS 0.022851753 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 --- -0.02100 0.00704 0.00786 0.01124 0.01383 Eigenvalues --- 0.01767 0.01882 0.01983 0.02350 0.02547 Eigenvalues --- 0.03107 0.03635 0.03927 0.04744 0.05078 Eigenvalues --- 0.05320 0.05597 0.06480 0.06727 0.07230 Eigenvalues --- 0.08198 0.08835 0.10096 0.11993 0.12194 Eigenvalues --- 0.13053 0.15001 0.26409 0.29325 0.34164 Eigenvalues --- 0.34555 0.34901 0.35214 0.35733 0.36485 Eigenvalues --- 0.37096 0.37317 0.37786 0.44658 0.70087 Eigenvalues --- 0.74084 0.834961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.01301 -0.00073 -0.05458 0.11969 0.10935 R6 R7 R8 R9 R10 1 0.00526 0.08588 -0.06913 0.00909 -0.00311 R11 R12 R13 R14 R15 1 -0.00930 0.49055 -0.00959 0.02259 -0.07040 R16 R17 A1 A2 A3 1 -0.01010 -0.00750 0.00069 -0.02701 -0.12201 A4 A5 A6 A7 A8 1 0.02590 0.10259 -0.07655 0.13014 -0.00421 A9 A10 A11 A12 A13 1 0.05462 -0.04990 0.07148 -0.06552 -0.00682 A14 A15 A16 A17 A18 1 0.02641 0.00792 -0.14391 -0.03340 0.02726 A19 A20 A21 A22 A23 1 -0.09452 -0.07814 -0.13457 0.08195 -0.03075 A24 A25 A26 A27 A28 1 0.04241 -0.01166 0.11741 -0.01243 -0.11818 A29 A30 A31 A32 D1 1 -0.10682 0.01514 0.03984 -0.05497 0.06924 D2 D3 D4 D5 D6 1 0.18478 0.01609 -0.12273 -0.20352 0.00075 D7 D8 D9 D10 D11 1 -0.08004 0.07230 -0.00849 -0.03006 -0.01407 D12 D13 D14 D15 D16 1 -0.01104 -0.07753 -0.03059 -0.08032 -0.10589 D17 D18 D19 D20 D21 1 0.02548 -0.18299 -0.05161 0.05018 0.32668 D22 D23 D24 D25 D26 1 0.10493 -0.08799 0.18851 -0.03324 0.01989 D27 D28 D29 D30 D31 1 0.00270 0.01804 0.03304 0.01585 0.03119 D32 D33 D34 D35 D36 1 0.09509 0.07790 0.09324 0.01049 -0.12825 D37 D38 D39 D40 D41 1 0.02671 0.01603 0.16453 -0.11023 0.06288 D42 D43 D44 D45 D46 1 0.21138 -0.06337 -0.10461 0.04388 -0.23087 RFO step: Lambda0=1.616737155D-02 Lambda=-1.15006726D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03534318 RMS(Int)= 0.00093333 Iteration 2 RMS(Cart)= 0.00076222 RMS(Int)= 0.00055406 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00055406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 0.02736 0.00000 0.00400 0.00399 2.07839 R2 2.07424 0.00077 0.00000 -0.00034 -0.00034 2.07390 R3 2.52263 0.04171 0.00000 0.01936 0.01943 2.54206 R4 3.79466 0.07170 0.00000 0.05769 0.05766 3.85232 R5 3.50575 0.05045 0.00000 0.05633 0.05654 3.56229 R6 2.08829 -0.00013 0.00000 -0.00165 -0.00165 2.08663 R7 2.73991 -0.01931 0.00000 -0.02742 -0.02708 2.71283 R8 2.52262 0.04585 0.00000 0.02400 0.02435 2.54698 R9 2.08829 0.00038 0.00000 -0.00307 -0.00307 2.08523 R10 2.07425 0.00231 0.00000 0.00073 0.00073 2.07498 R11 2.07440 0.00634 0.00000 0.00328 0.00328 2.07769 R12 3.77945 0.12237 0.00000 -0.01114 -0.01141 3.76804 R13 2.07545 0.00665 0.00000 0.00440 0.00440 2.07985 R14 2.07544 0.01692 0.00000 -0.00458 -0.00491 2.07053 R15 2.50568 0.04444 0.00000 0.02380 0.02344 2.52912 R16 2.07545 0.00680 0.00000 0.00369 0.00369 2.07914 R17 2.07544 0.00579 0.00000 0.00233 0.00233 2.07776 A1 2.00718 0.00034 0.00000 0.00346 0.00370 2.01088 A2 2.14729 0.00704 0.00000 0.00421 0.00300 2.15030 A3 1.64706 -0.03237 0.00000 0.01047 0.01056 1.65761 A4 2.12870 -0.00732 0.00000 -0.00754 -0.00720 2.12150 A5 1.81144 -0.00269 0.00000 -0.03237 -0.03272 1.77871 A6 1.27136 0.04903 0.00000 0.05103 0.05141 1.32277 A7 1.46187 0.03050 0.00000 -0.01192 -0.01210 1.44977 A8 2.09437 0.00539 0.00000 0.00018 0.00023 2.09459 A9 2.18907 -0.01072 0.00000 -0.01516 -0.01551 2.17356 A10 1.99972 0.00531 0.00000 0.01481 0.01487 2.01458 A11 2.18908 -0.00917 0.00000 -0.02017 -0.02061 2.16847 A12 1.99971 0.00441 0.00000 0.02002 0.01984 2.01956 A13 2.09437 0.00483 0.00000 0.00043 0.00026 2.09463 A14 2.12870 -0.00802 0.00000 -0.00945 -0.00992 2.11879 A15 2.14730 0.00807 0.00000 -0.00207 -0.00496 2.14234 A16 1.44344 0.05224 0.00000 0.06381 0.06473 1.50817 A17 2.00718 -0.00016 0.00000 0.01119 0.01078 2.01796 A18 1.87688 -0.01885 0.00000 -0.02133 -0.02166 1.85522 A19 1.41145 -0.00916 0.00000 0.03048 0.03113 1.44257 A20 0.98543 0.01799 0.00000 0.04806 0.04793 1.03336 A21 1.79986 -0.02191 0.00000 0.01535 0.01548 1.81534 A22 1.87662 0.00111 0.00000 -0.02459 -0.02410 1.85252 A23 1.99967 -0.00561 0.00000 0.00609 0.00552 2.00519 A24 2.14174 -0.00284 0.00000 -0.01463 -0.01432 2.12742 A25 2.14177 0.00845 0.00000 0.00854 0.00789 2.14967 A26 1.33403 0.02287 0.00000 -0.01046 -0.01057 1.32346 A27 1.93979 -0.03911 0.00000 -0.01847 -0.01869 1.92110 A28 1.30923 0.03133 0.00000 0.05617 0.05647 1.36570 A29 1.43916 0.02328 0.00000 0.04283 0.04333 1.48250 A30 2.14174 -0.00386 0.00000 -0.00836 -0.00896 2.13279 A31 2.14177 -0.00259 0.00000 -0.01211 -0.01245 2.12933 A32 1.99967 0.00645 0.00000 0.02047 0.01806 2.01773 D1 2.02286 -0.01871 0.00000 -0.03817 -0.03842 1.98444 D2 -1.11472 -0.03577 0.00000 -0.07543 -0.07600 -1.19072 D3 0.14803 0.00085 0.00000 -0.00787 -0.00779 0.14024 D4 3.13277 0.00813 0.00000 0.03526 0.03527 -3.11515 D5 -0.00070 0.01171 0.00000 0.06099 0.06065 0.05994 D6 -0.00454 -0.01012 0.00000 -0.00457 -0.00465 -0.00920 D7 -3.13801 -0.00654 0.00000 0.02116 0.02072 -3.11729 D8 1.66778 0.01765 0.00000 -0.01128 -0.01167 1.65611 D9 -1.46569 0.02123 0.00000 0.01444 0.01371 -1.45198 D10 -0.25761 -0.00257 0.00000 0.00876 0.00882 -0.24879 D11 -2.30103 0.00783 0.00000 0.00867 0.00862 -2.29241 D12 1.89381 0.00972 0.00000 0.00418 0.00457 1.89838 D13 -2.21638 -0.01075 0.00000 0.01178 0.01102 -2.20536 D14 -0.27973 -0.00396 0.00000 0.00935 0.00941 -0.27032 D15 2.00600 -0.00677 0.00000 0.01480 0.01425 2.02025 D16 -0.24477 0.01098 0.00000 0.03628 0.03620 -0.20857 D17 2.90456 0.00150 0.00000 -0.00657 -0.00663 2.89793 D18 2.90456 0.01438 0.00000 0.06083 0.06058 2.96514 D19 -0.22930 0.00491 0.00000 0.01798 0.01775 -0.21154 D20 -3.13801 0.00533 0.00000 -0.01355 -0.01321 3.13196 D21 -0.00070 -0.02739 0.00000 -0.11079 -0.11045 -0.11115 D22 1.29248 -0.00405 0.00000 -0.02703 -0.02671 1.26577 D23 -0.00455 0.01527 0.00000 0.03151 0.03142 0.02687 D24 3.13277 -0.01745 0.00000 -0.06572 -0.06581 3.06695 D25 -1.85724 0.00590 0.00000 0.01803 0.01793 -1.83931 D26 -0.93792 0.00176 0.00000 -0.00280 -0.00321 -0.94113 D27 1.15221 0.01018 0.00000 0.00625 0.00505 1.15727 D28 -3.07124 -0.00074 0.00000 -0.00416 -0.00409 -3.07533 D29 -3.05473 -0.00428 0.00000 -0.01061 -0.01051 -3.06524 D30 -0.96459 0.00414 0.00000 -0.00156 -0.00225 -0.96684 D31 1.09514 -0.00678 0.00000 -0.01197 -0.01140 1.08374 D32 1.24814 -0.00232 0.00000 -0.03154 -0.03064 1.21750 D33 -2.94491 0.00611 0.00000 -0.02250 -0.02238 -2.96728 D34 -0.88517 -0.00482 0.00000 -0.03290 -0.03153 -0.91670 D35 0.15496 0.00092 0.00000 -0.00697 -0.00692 0.14805 D36 1.18218 0.01211 0.00000 0.05190 0.05203 1.23421 D37 -1.95942 0.01336 0.00000 0.00713 0.00684 -1.95257 D38 -0.58852 0.01602 0.00000 0.01911 0.01888 -0.56964 D39 -2.07809 0.00260 0.00000 -0.03614 -0.03618 -2.11427 D40 1.06350 0.01796 0.00000 0.05557 0.05554 1.11904 D41 -1.65203 -0.00597 0.00000 -0.02420 -0.02432 -1.67634 D42 3.14159 -0.01940 0.00000 -0.07945 -0.07938 3.06221 D43 0.00000 -0.00404 0.00000 0.01226 0.01234 0.01234 D44 1.48957 -0.00732 0.00000 0.02418 0.02397 1.51354 D45 0.00000 -0.02074 0.00000 -0.03106 -0.03110 -0.03110 D46 3.14159 -0.00538 0.00000 0.06064 0.06062 -3.08097 Item Value Threshold Converged? Maximum Force 0.122374 0.000450 NO RMS Force 0.022852 0.000300 NO Maximum Displacement 0.138155 0.001800 NO RMS Displacement 0.035596 0.001200 NO Predicted change in Energy=-2.976634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541711 -0.468655 -0.125469 2 1 0 1.130421 -1.482142 -0.010045 3 1 0 2.636498 -0.411347 -0.176244 4 6 0 0.773328 0.629705 -0.238407 5 1 0 1.242093 1.619771 -0.377268 6 6 0 -0.659703 0.632726 -0.153121 7 6 0 -1.423447 -0.477468 -0.180333 8 1 0 -1.129600 1.622936 -0.025488 9 1 0 -2.517289 -0.421352 -0.102650 10 1 0 -1.011248 -1.478326 -0.373194 11 6 0 0.588984 -0.823944 1.671370 12 1 0 1.178633 -1.749882 1.592014 13 1 0 1.180041 0.089402 1.801574 14 6 0 -0.749290 -0.834891 1.661853 15 1 0 -1.344156 0.078047 1.814138 16 1 0 -1.323812 -1.769268 1.585866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099835 0.000000 3 H 1.097461 1.855395 0.000000 4 C 1.345200 2.153964 2.135194 0.000000 5 H 2.124782 3.125570 2.471884 1.104198 0.000000 6 C 2.461712 2.774470 3.457681 1.435570 2.154374 7 C 2.965678 2.749657 4.060485 2.460695 3.397395 8 H 3.394209 3.840501 4.283051 2.157076 2.397642 9 H 4.059340 3.799953 5.154322 3.457067 4.286555 10 H 2.756520 2.172243 3.805691 2.765262 3.830896 11 C 2.064594 1.885082 2.788589 2.407140 3.255028 12 H 2.173272 1.624993 2.654012 3.029380 3.903416 13 H 2.038560 2.398787 2.506747 2.149154 2.663312 14 C 2.928708 2.597593 3.875764 2.841548 3.761514 15 H 3.519828 3.447516 4.477358 3.000168 3.723957 16 H 3.582105 2.941536 4.542360 3.671653 4.682237 6 7 8 9 10 6 C 0.000000 7 C 1.347803 0.000000 8 H 1.103454 2.126504 0.000000 9 H 2.136412 1.098032 2.471994 0.000000 10 H 2.151408 1.099464 3.122937 1.859717 0.000000 11 C 2.647616 2.756578 3.438034 3.599744 2.677536 12 H 3.478763 3.395743 4.395469 4.277466 2.954888 13 H 2.738739 3.320760 3.320289 4.190130 3.462533 14 C 2.335820 1.993963 3.005440 2.531859 2.150360 15 H 2.155516 2.071906 2.411833 2.302111 2.705096 16 H 3.038863 2.190464 3.760482 2.468269 2.005058 11 12 13 14 15 11 C 0.000000 12 H 1.100611 0.000000 13 H 1.095675 1.851185 0.000000 14 C 1.338352 2.135175 2.143865 0.000000 15 H 2.137990 3.123320 2.524254 1.100233 0.000000 16 H 2.135354 2.502528 3.125774 1.099504 1.861476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573412 0.001722 0.515708 2 1 0 1.027576 0.629873 1.234823 3 1 0 2.659349 0.157975 0.488419 4 6 0 0.976004 -0.925072 -0.254824 5 1 0 1.579180 -1.544383 -0.941765 6 6 0 -0.439126 -1.163653 -0.291524 7 6 0 -1.316875 -0.657689 0.597370 8 1 0 -0.799234 -1.778697 -1.133932 9 1 0 -2.392629 -0.863580 0.519672 10 1 0 -1.003285 -0.097549 1.489965 11 6 0 0.290441 1.381184 -0.329051 12 1 0 0.767197 2.018160 0.431416 13 1 0 0.957634 1.038694 -1.127835 14 6 0 -1.017508 1.099422 -0.296401 15 1 0 -1.513462 0.524587 -1.092710 16 1 0 -1.680408 1.499435 0.484279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8369656 4.0947070 2.7127628 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5828439742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.690D+00 DiagD=T ESCF= 10.961749 Diff= 0.663D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 5.456863 Diff=-0.550D+01 RMSDP= 0.609D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 5.077816 Diff=-0.379D+00 RMSDP= 0.275D-02. It= 4 PL= 0.165D-02 DiagD=F ESCF= 5.024257 Diff=-0.536D-01 RMSDP= 0.388D-03. It= 5 PL= 0.787D-03 DiagD=F ESCF= 5.037611 Diff= 0.134D-01 RMSDP= 0.215D-03. It= 6 PL= 0.399D-03 DiagD=F ESCF= 5.037344 Diff=-0.268D-03 RMSDP= 0.253D-03. It= 7 PL= 0.122D-03 DiagD=F ESCF= 5.037098 Diff=-0.245D-03 RMSDP= 0.506D-04. It= 8 PL= 0.817D-04 DiagD=F ESCF= 5.037188 Diff= 0.894D-04 RMSDP= 0.365D-04. 3-point extrapolation. It= 9 PL= 0.568D-04 DiagD=F ESCF= 5.037181 Diff=-0.654D-05 RMSDP= 0.822D-04. It= 10 PL= 0.219D-03 DiagD=F ESCF= 5.037177 Diff=-0.388D-05 RMSDP= 0.446D-04. It= 11 PL= 0.690D-04 DiagD=F ESCF= 5.037185 Diff= 0.735D-05 RMSDP= 0.321D-04. It= 12 PL= 0.485D-04 DiagD=F ESCF= 5.037180 Diff=-0.505D-05 RMSDP= 0.758D-04. It= 13 PL= 0.290D-05 DiagD=F ESCF= 5.037163 Diff=-0.167D-04 RMSDP= 0.266D-05. It= 14 PL= 0.212D-05 DiagD=F ESCF= 5.037174 Diff= 0.112D-04 RMSDP= 0.196D-05. 3-point extrapolation. It= 15 PL= 0.171D-05 DiagD=F ESCF= 5.037174 Diff=-0.192D-07 RMSDP= 0.439D-05. It= 16 PL= 0.678D-05 DiagD=F ESCF= 5.037174 Diff=-0.114D-07 RMSDP= 0.241D-05. It= 17 PL= 0.211D-05 DiagD=F ESCF= 5.037174 Diff= 0.214D-07 RMSDP= 0.172D-05. It= 18 PL= 0.154D-05 DiagD=F ESCF= 5.037174 Diff=-0.146D-07 RMSDP= 0.424D-05. It= 19 PL= 0.443D-06 DiagD=F ESCF= 5.037174 Diff=-0.520D-07 RMSDP= 0.123D-06. It= 20 PL= 0.243D-06 DiagD=F ESCF= 5.037174 Diff= 0.362D-07 RMSDP= 0.785D-07. Energy= 0.185116363998 NIter= 21. Dipole moment= -0.043027 0.015142 0.168099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017401204 -0.000858579 -0.042563787 2 1 0.004918153 -0.008022025 -0.036735465 3 1 0.000557193 0.000168089 0.002916604 4 6 -0.018464167 0.027034310 -0.033195338 5 1 0.000392279 -0.000046795 0.001615699 6 6 0.020084580 0.035808663 -0.043801275 7 6 -0.012368864 -0.007034609 -0.032750520 8 1 -0.000202563 0.000396420 -0.001311313 9 1 -0.001708823 -0.000335583 -0.001828310 10 1 -0.002251338 -0.002214687 -0.018253310 11 6 0.014762290 -0.017581777 0.061716300 12 1 -0.001108133 -0.008334251 0.025585583 13 1 0.000356283 0.002437540 0.030765961 14 6 -0.019393175 -0.014929137 0.044025028 15 1 -0.002441365 -0.001044761 0.030020068 16 1 -0.000533555 -0.005442820 0.013794074 ------------------------------------------------------------------- Cartesian Forces: Max 0.061716300 RMS 0.020740853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094294276 RMS 0.017426107 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 --- -0.02105 0.00703 0.00794 0.01123 0.01386 Eigenvalues --- 0.01769 0.01885 0.01989 0.02352 0.02555 Eigenvalues --- 0.03108 0.03632 0.03918 0.04743 0.05086 Eigenvalues --- 0.05319 0.05590 0.06488 0.06731 0.07243 Eigenvalues --- 0.08151 0.08835 0.10109 0.11989 0.12184 Eigenvalues --- 0.13035 0.14993 0.26308 0.29300 0.34128 Eigenvalues --- 0.34553 0.34868 0.35185 0.35729 0.36455 Eigenvalues --- 0.37081 0.37315 0.37777 0.44556 0.70064 Eigenvalues --- 0.74059 0.832491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.01059 -0.00107 -0.05935 0.12545 0.11374 R6 R7 R8 R9 R10 1 0.00539 0.08270 -0.07253 0.00823 -0.00396 R11 R12 R13 R14 R15 1 -0.00927 0.49269 -0.00845 0.02036 -0.07198 R16 R17 A1 A2 A3 1 -0.00960 -0.00767 0.00386 -0.02756 -0.12146 A4 A5 A6 A7 A8 1 0.02739 0.10201 -0.08399 0.13074 -0.00313 A9 A10 A11 A12 A13 1 0.05652 -0.05133 0.07314 -0.06327 -0.00609 A14 A15 A16 A17 A18 1 0.03098 0.01392 -0.15137 -0.02176 0.02525 A19 A20 A21 A22 A23 1 -0.09991 -0.07643 -0.13404 0.07678 -0.02727 A24 A25 A26 A27 A28 1 0.03800 -0.00442 0.11797 -0.01094 -0.12312 A29 A30 A31 A32 D1 1 -0.11172 0.02122 0.04296 -0.04352 0.06578 D2 D3 D4 D5 D6 1 0.19014 0.01228 -0.12933 -0.20586 0.00216 D7 D8 D9 D10 D11 1 -0.07436 0.06836 -0.00817 -0.02418 -0.01500 D12 D13 D14 D15 D16 1 -0.01774 -0.06199 -0.02406 -0.06529 -0.10122 D17 D18 D19 D20 D21 1 0.02358 -0.17532 -0.05051 0.04135 0.32559 D22 D23 D24 D25 D26 1 0.10157 -0.08754 0.19671 -0.02732 0.01935 D27 D28 D29 D30 D31 1 0.00511 0.01671 0.03036 0.01612 0.02772 D32 D33 D34 D35 D36 1 0.07946 0.06522 0.07681 0.00678 -0.13123 D37 D38 D39 D40 D41 1 0.02562 0.01618 0.16727 -0.11287 0.06345 D42 D43 D44 D45 D46 1 0.21453 -0.06561 -0.10240 0.04869 -0.23146 RFO step: Lambda0=1.082157641D-02 Lambda=-8.07303121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03335471 RMS(Int)= 0.00088147 Iteration 2 RMS(Cart)= 0.00070803 RMS(Int)= 0.00053695 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00053695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.01924 0.00000 0.00050 0.00045 2.07884 R2 2.07390 0.00043 0.00000 -0.00040 -0.00040 2.07350 R3 2.54206 0.02877 0.00000 0.01611 0.01614 2.55820 R4 3.85232 0.05808 0.00000 0.06791 0.06787 3.92019 R5 3.56229 0.04317 0.00000 0.07286 0.07306 3.63535 R6 2.08663 -0.00008 0.00000 -0.00127 -0.00127 2.08536 R7 2.71283 -0.01316 0.00000 -0.02283 -0.02256 2.69027 R8 2.54698 0.03214 0.00000 0.02049 0.02079 2.56777 R9 2.08523 0.00029 0.00000 -0.00233 -0.00233 2.08290 R10 2.07498 0.00156 0.00000 0.00057 0.00057 2.07555 R11 2.07769 0.00437 0.00000 0.00251 0.00251 2.08020 R12 3.76804 0.09429 0.00000 -0.00928 -0.00949 3.75856 R13 2.07985 0.00457 0.00000 0.00258 0.00258 2.08243 R14 2.07053 0.01168 0.00000 -0.00509 -0.00535 2.06517 R15 2.52912 0.03175 0.00000 0.02135 0.02107 2.55019 R16 2.07914 0.00461 0.00000 0.00263 0.00263 2.08177 R17 2.07776 0.00395 0.00000 0.00147 0.00147 2.07923 A1 2.01088 0.00019 0.00000 0.00305 0.00339 2.01427 A2 2.15030 0.00429 0.00000 0.00150 0.00019 2.15049 A3 1.65761 -0.02399 0.00000 0.01572 0.01585 1.67347 A4 2.12150 -0.00486 0.00000 -0.00563 -0.00527 2.11623 A5 1.77871 -0.00269 0.00000 -0.03425 -0.03458 1.74413 A6 1.32277 0.03680 0.00000 0.04703 0.04735 1.37012 A7 1.44977 0.02284 0.00000 -0.01624 -0.01643 1.43334 A8 2.09459 0.00368 0.00000 -0.00112 -0.00105 2.09355 A9 2.17356 -0.00782 0.00000 -0.01286 -0.01327 2.16029 A10 2.01458 0.00406 0.00000 0.01332 0.01341 2.02799 A11 2.16847 -0.00609 0.00000 -0.01714 -0.01756 2.15091 A12 2.01956 0.00297 0.00000 0.01687 0.01672 2.03627 A13 2.09463 0.00290 0.00000 -0.00095 -0.00108 2.09355 A14 2.11879 -0.00604 0.00000 -0.00869 -0.00917 2.10961 A15 2.14234 0.00421 0.00000 -0.00680 -0.00962 2.13271 A16 1.50817 0.03878 0.00000 0.05731 0.05804 1.56621 A17 2.01796 -0.00022 0.00000 0.00773 0.00728 2.02524 A18 1.85522 -0.01427 0.00000 -0.01922 -0.01940 1.83582 A19 1.44257 -0.00521 0.00000 0.03643 0.03704 1.47962 A20 1.03336 0.01492 0.00000 0.04864 0.04849 1.08184 A21 1.81534 -0.01682 0.00000 0.01667 0.01677 1.83211 A22 1.85252 0.00106 0.00000 -0.02428 -0.02388 1.82864 A23 2.00519 -0.00361 0.00000 0.00581 0.00519 2.01038 A24 2.12742 -0.00193 0.00000 -0.01170 -0.01140 2.11602 A25 2.14967 0.00556 0.00000 0.00408 0.00350 2.15317 A26 1.32346 0.01747 0.00000 -0.01277 -0.01291 1.31055 A27 1.92110 -0.02865 0.00000 -0.01240 -0.01253 1.90857 A28 1.36570 0.02388 0.00000 0.05571 0.05598 1.42168 A29 1.48250 0.01770 0.00000 0.03994 0.04040 1.52290 A30 2.13279 -0.00244 0.00000 -0.01049 -0.01132 2.12147 A31 2.12933 -0.00173 0.00000 -0.01182 -0.01232 2.11701 A32 2.01773 0.00321 0.00000 0.01537 0.01297 2.03070 D1 1.98444 -0.01504 0.00000 -0.03791 -0.03804 1.94641 D2 -1.19072 -0.02783 0.00000 -0.07449 -0.07483 -1.26555 D3 0.14024 0.00027 0.00000 -0.00804 -0.00792 0.13232 D4 -3.11515 0.00607 0.00000 0.03618 0.03616 -3.07899 D5 0.05994 0.00886 0.00000 0.06108 0.06078 0.12072 D6 -0.00920 -0.00741 0.00000 -0.00249 -0.00256 -0.01175 D7 -3.11729 -0.00461 0.00000 0.02241 0.02207 -3.09522 D8 1.65611 0.01216 0.00000 -0.01426 -0.01454 1.64157 D9 -1.45198 0.01495 0.00000 0.01064 0.01008 -1.44190 D10 -0.24879 -0.00171 0.00000 0.00833 0.00840 -0.24039 D11 -2.29241 0.00539 0.00000 0.00777 0.00778 -2.28463 D12 1.89838 0.00637 0.00000 0.00316 0.00364 1.90202 D13 -2.20536 -0.00807 0.00000 0.00979 0.00899 -2.19637 D14 -0.27032 -0.00256 0.00000 0.00945 0.00949 -0.26084 D15 2.02025 -0.00545 0.00000 0.01017 0.00964 2.02988 D16 -0.20857 0.00816 0.00000 0.03446 0.03438 -0.17419 D17 2.89793 0.00094 0.00000 -0.00579 -0.00588 2.89205 D18 2.96514 0.01083 0.00000 0.05856 0.05838 3.02352 D19 -0.21154 0.00361 0.00000 0.01831 0.01812 -0.19342 D20 3.13196 0.00374 0.00000 -0.01353 -0.01331 3.11864 D21 -0.11115 -0.02154 0.00000 -0.10874 -0.10833 -0.21948 D22 1.26577 -0.00273 0.00000 -0.02532 -0.02516 1.24061 D23 0.02687 0.01126 0.00000 0.02803 0.02789 0.05477 D24 3.06695 -0.01403 0.00000 -0.06717 -0.06712 2.99983 D25 -1.83931 0.00479 0.00000 0.01625 0.01605 -1.82327 D26 -0.94113 0.00079 0.00000 -0.00301 -0.00346 -0.94459 D27 1.15727 0.00619 0.00000 0.00297 0.00186 1.15913 D28 -3.07533 -0.00040 0.00000 -0.00380 -0.00381 -3.07914 D29 -3.06524 -0.00318 0.00000 -0.00933 -0.00927 -3.07451 D30 -0.96684 0.00222 0.00000 -0.00335 -0.00395 -0.97079 D31 1.08374 -0.00437 0.00000 -0.01013 -0.00961 1.07413 D32 1.21750 -0.00170 0.00000 -0.02710 -0.02625 1.19125 D33 -2.96728 0.00370 0.00000 -0.02112 -0.02093 -2.98821 D34 -0.91670 -0.00289 0.00000 -0.02789 -0.02659 -0.94329 D35 0.14805 0.00026 0.00000 -0.00749 -0.00740 0.14065 D36 1.23421 0.00998 0.00000 0.05294 0.05311 1.28732 D37 -1.95257 0.01028 0.00000 0.00798 0.00784 -1.94473 D38 -0.56964 0.01289 0.00000 0.02142 0.02119 -0.54846 D39 -2.11427 0.00210 0.00000 -0.03587 -0.03587 -2.15014 D40 1.11904 0.01515 0.00000 0.05816 0.05804 1.17708 D41 -1.67634 -0.00524 0.00000 -0.02235 -0.02245 -1.69879 D42 3.06221 -0.01604 0.00000 -0.07964 -0.07951 2.98270 D43 0.01234 -0.00299 0.00000 0.01439 0.01441 0.02674 D44 1.51354 -0.00554 0.00000 0.02520 0.02502 1.53856 D45 -0.03110 -0.01634 0.00000 -0.03209 -0.03204 -0.06313 D46 -3.08097 -0.00329 0.00000 0.06194 0.06188 -3.01909 Item Value Threshold Converged? Maximum Force 0.094294 0.000450 NO RMS Force 0.017426 0.000300 NO Maximum Displacement 0.131672 0.001800 NO RMS Displacement 0.033585 0.001200 NO Predicted change in Energy=-2.264553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525414 -0.459283 -0.132637 2 1 0 1.101270 -1.471466 -0.056791 3 1 0 2.621236 -0.408544 -0.156126 4 6 0 0.767640 0.653630 -0.273427 5 1 0 1.251537 1.636785 -0.403876 6 6 0 -0.653941 0.658049 -0.197193 7 6 0 -1.401940 -0.476047 -0.171299 8 1 0 -1.140292 1.640737 -0.084577 9 1 0 -2.496220 -0.427702 -0.090389 10 1 0 -0.978188 -1.463695 -0.409482 11 6 0 0.590421 -0.840237 1.687163 12 1 0 1.167287 -1.777048 1.624262 13 1 0 1.185418 0.062542 1.846137 14 6 0 -0.759001 -0.847039 1.673936 15 1 0 -1.342123 0.063730 1.883815 16 1 0 -1.325352 -1.789102 1.625078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100074 0.000000 3 H 1.097248 1.857409 0.000000 4 C 1.353743 2.162007 2.139578 0.000000 5 H 2.131216 3.131178 2.474030 1.103525 0.000000 6 C 2.449936 2.763207 3.444719 1.423630 2.152089 7 C 2.927657 2.696300 4.023771 2.448199 3.399866 8 H 3.393874 3.835515 4.284129 2.156443 2.413051 9 H 4.021980 3.745999 5.117914 3.443191 4.290229 10 H 2.711735 2.109170 3.759440 2.747634 3.818990 11 C 2.081108 1.923744 2.776380 2.471226 3.308346 12 H 2.225186 1.709876 2.675173 3.109524 3.971737 13 H 2.074475 2.445689 2.508496 2.239749 2.746848 14 C 2.938131 2.616474 3.868774 2.893936 3.811687 15 H 3.544346 3.477491 4.482479 3.074537 3.799356 16 H 3.603449 2.969524 4.544688 3.735221 4.742754 6 7 8 9 10 6 C 0.000000 7 C 1.358803 0.000000 8 H 1.102223 2.134655 0.000000 9 H 2.141087 1.098332 2.473259 0.000000 10 H 2.156850 1.100794 3.125594 1.865348 0.000000 11 C 2.709999 2.748821 3.505661 3.585698 2.691682 12 H 3.544611 3.393755 4.463889 4.264042 2.972771 13 H 2.813017 3.324837 3.409880 4.188666 3.478276 14 C 2.403634 1.988944 3.070307 2.511298 2.183790 15 H 2.270992 2.125660 2.530268 2.339002 2.779332 16 H 3.124102 2.226420 3.836790 2.483378 2.089460 11 12 13 14 15 11 C 0.000000 12 H 1.101974 0.000000 13 H 1.092841 1.853010 0.000000 14 C 1.349504 2.139619 2.153545 0.000000 15 H 2.142557 3.122974 2.527821 1.101626 0.000000 16 H 2.138782 2.492669 3.127526 1.100283 1.870885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555073 0.122638 0.509240 2 1 0 0.957403 0.666946 1.255352 3 1 0 2.617449 0.393972 0.468141 4 6 0 1.054928 -0.875211 -0.256771 5 1 0 1.717632 -1.425047 -0.946894 6 6 0 -0.321971 -1.235722 -0.286844 7 6 0 -1.238588 -0.749175 0.590328 8 1 0 -0.644663 -1.887857 -1.114784 9 1 0 -2.295984 -1.037362 0.518253 10 1 0 -0.947016 -0.205396 1.501940 11 6 0 0.166169 1.429698 -0.323557 12 1 0 0.571605 2.117355 0.436112 13 1 0 0.853066 1.175425 -1.134618 14 6 0 -1.122549 1.030667 -0.289783 15 1 0 -1.573102 0.465909 -1.121426 16 1 0 -1.814769 1.398680 0.482240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6921132 4.1181710 2.6723824 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8143089576 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= 0.691D+00 DiagD=T ESCF= 10.400921 Diff= 0.606D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.845999 Diff=-0.555D+01 RMSDP= 0.619D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.457939 Diff=-0.388D+00 RMSDP= 0.284D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 4.401394 Diff=-0.565D-01 RMSDP= 0.426D-03. It= 5 PL= 0.775D-03 DiagD=F ESCF= 4.415149 Diff= 0.138D-01 RMSDP= 0.236D-03. It= 6 PL= 0.389D-03 DiagD=F ESCF= 4.414818 Diff=-0.332D-03 RMSDP= 0.269D-03. It= 7 PL= 0.118D-03 DiagD=F ESCF= 4.414529 Diff=-0.289D-03 RMSDP= 0.573D-04. It= 8 PL= 0.822D-04 DiagD=F ESCF= 4.414629 Diff= 0.997D-04 RMSDP= 0.418D-04. 3-point extrapolation. It= 9 PL= 0.591D-04 DiagD=F ESCF= 4.414620 Diff=-0.868D-05 RMSDP= 0.991D-04. It= 10 PL= 0.232D-03 DiagD=F ESCF= 4.414615 Diff=-0.458D-05 RMSDP= 0.499D-04. It= 11 PL= 0.713D-04 DiagD=F ESCF= 4.414624 Diff= 0.885D-05 RMSDP= 0.366D-04. It= 12 PL= 0.507D-04 DiagD=F ESCF= 4.414618 Diff=-0.661D-05 RMSDP= 0.910D-04. It= 13 PL= 0.462D-05 DiagD=F ESCF= 4.414593 Diff=-0.242D-04 RMSDP= 0.338D-05. It= 14 PL= 0.271D-05 DiagD=F ESCF= 4.414610 Diff= 0.164D-04 RMSDP= 0.253D-05. 3-point extrapolation. It= 15 PL= 0.201D-05 DiagD=F ESCF= 4.414610 Diff=-0.322D-07 RMSDP= 0.524D-05. It= 16 PL= 0.745D-05 DiagD=F ESCF= 4.414610 Diff=-0.237D-07 RMSDP= 0.317D-05. It= 17 PL= 0.250D-05 DiagD=F ESCF= 4.414610 Diff= 0.438D-07 RMSDP= 0.229D-05. It= 18 PL= 0.175D-05 DiagD=F ESCF= 4.414610 Diff=-0.260D-07 RMSDP= 0.542D-05. It= 19 PL= 0.711D-06 DiagD=F ESCF= 4.414610 Diff=-0.874D-07 RMSDP= 0.282D-06. It= 20 PL= 0.421D-06 DiagD=F ESCF= 4.414610 Diff= 0.574D-07 RMSDP= 0.204D-06. It= 21 PL= 0.298D-06 DiagD=F ESCF= 4.414610 Diff=-0.205D-09 RMSDP= 0.456D-06. It= 22 PL= 0.635D-07 DiagD=F ESCF= 4.414610 Diff=-0.623D-09 RMSDP= 0.339D-07. Energy= 0.162237096992 NIter= 23. Dipole moment= -0.063885 0.075932 0.141790 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010147037 0.000814374 -0.032946785 2 1 0.004745375 -0.006152001 -0.032195449 3 1 0.000266419 -0.000097915 0.003082308 4 6 -0.011738418 0.018743349 -0.024674659 5 1 0.000533081 -0.000050111 0.001547950 6 6 0.012112736 0.023020025 -0.031802496 7 6 -0.006052289 -0.002870857 -0.023275122 8 1 -0.000246368 0.000423041 -0.001530003 9 1 -0.001173654 -0.000860058 -0.001236453 10 1 -0.003117049 -0.001117330 -0.014378813 11 6 0.012041994 -0.015735890 0.047258576 12 1 -0.001295630 -0.005515829 0.020171297 13 1 0.000291750 0.003435183 0.026049965 14 6 -0.015003509 -0.008319971 0.030673450 15 1 -0.001100260 -0.002324713 0.022211922 16 1 -0.000411215 -0.003391297 0.011044311 ------------------------------------------------------------------- Cartesian Forces: Max 0.047258576 RMS 0.015491334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069522107 RMS 0.012880124 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 --- -0.02090 0.00700 0.00808 0.01123 0.01396 Eigenvalues --- 0.01770 0.01891 0.01999 0.02355 0.02566 Eigenvalues --- 0.03118 0.03622 0.03897 0.04738 0.05092 Eigenvalues --- 0.05317 0.05569 0.06484 0.06724 0.07249 Eigenvalues --- 0.08049 0.08824 0.10137 0.11970 0.12157 Eigenvalues --- 0.13004 0.14970 0.25998 0.29244 0.34022 Eigenvalues --- 0.34549 0.34790 0.35146 0.35722 0.36394 Eigenvalues --- 0.37051 0.37311 0.37761 0.44339 0.69993 Eigenvalues --- 0.73990 0.827111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00634 -0.00159 -0.06551 0.13217 0.12034 R6 R7 R8 R9 R10 1 0.00561 0.08042 -0.07699 0.00727 -0.00536 R11 R12 R13 R14 R15 1 -0.00915 0.48930 -0.00688 0.01566 -0.07598 R16 R17 A1 A2 A3 1 -0.00848 -0.00825 0.00961 -0.03232 -0.11991 A4 A5 A6 A7 A8 1 0.03126 0.09941 -0.09543 0.13034 -0.00163 A9 A10 A11 A12 A13 1 0.05879 -0.05373 0.07400 -0.06080 -0.00559 A14 A15 A16 A17 A18 1 0.03753 0.01480 -0.16123 -0.00525 0.02027 A19 A20 A21 A22 A23 1 -0.10069 -0.07665 -0.13220 0.06828 -0.02555 A24 A25 A26 A27 A28 1 0.03421 0.00423 0.11817 -0.00888 -0.12650 A29 A30 A31 A32 D1 1 -0.11778 0.02581 0.04698 -0.02905 0.05891 D2 D3 D4 D5 D6 1 0.19752 0.00623 -0.14130 -0.21275 0.00413 D7 D8 D9 D10 D11 1 -0.06732 0.06009 -0.01135 -0.01443 -0.01488 D12 D13 D14 D15 D16 1 -0.02556 -0.03972 -0.01332 -0.04559 -0.09468 D17 D18 D19 D20 D21 1 0.02147 -0.16510 -0.04895 0.03085 0.32343 D22 D23 D24 D25 D26 1 0.10089 -0.08683 0.20574 -0.01680 0.01781 D27 D28 D29 D30 D31 1 0.00452 0.01425 0.02626 0.01297 0.02270 D32 D33 D34 D35 D36 1 0.05701 0.04372 0.05345 0.00082 -0.13843 D37 D38 D39 D40 D41 1 0.02395 0.01766 0.16932 -0.11482 0.06940 D42 D43 D44 D45 D46 1 0.22106 -0.06308 -0.09940 0.05226 -0.23188 RFO step: Lambda0=5.347705399D-03 Lambda=-5.47158861D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.03231310 RMS(Int)= 0.00079856 Iteration 2 RMS(Cart)= 0.00063596 RMS(Int)= 0.00048255 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00048255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07884 0.01317 0.00000 -0.00179 -0.00187 2.07697 R2 2.07350 0.00020 0.00000 -0.00038 -0.00038 2.07312 R3 2.55820 0.01977 0.00000 0.01362 0.01358 2.57178 R4 3.92019 0.04548 0.00000 0.08591 0.08590 4.00608 R5 3.63535 0.03562 0.00000 0.09826 0.09843 3.73378 R6 2.08536 0.00001 0.00000 -0.00079 -0.00079 2.08457 R7 2.69027 -0.00826 0.00000 -0.01802 -0.01785 2.67242 R8 2.56777 0.02231 0.00000 0.01730 0.01754 2.58530 R9 2.08290 0.00033 0.00000 -0.00126 -0.00126 2.08164 R10 2.07555 0.00104 0.00000 0.00067 0.00067 2.07622 R11 2.08020 0.00291 0.00000 0.00172 0.00172 2.08192 R12 3.75856 0.06952 0.00000 0.00437 0.00425 3.76280 R13 2.08243 0.00286 0.00000 0.00004 0.00004 2.08247 R14 2.06517 0.00842 0.00000 -0.00304 -0.00325 2.06192 R15 2.55019 0.02311 0.00000 0.02043 0.02026 2.57045 R16 2.08177 0.00289 0.00000 0.00126 0.00126 2.08303 R17 2.07923 0.00262 0.00000 0.00078 0.00078 2.08002 A1 2.01427 -0.00001 0.00000 0.00146 0.00187 2.01615 A2 2.15049 0.00245 0.00000 0.00080 -0.00060 2.14989 A3 1.67347 -0.01662 0.00000 0.02183 0.02197 1.69544 A4 2.11623 -0.00302 0.00000 -0.00459 -0.00423 2.11200 A5 1.74413 -0.00264 0.00000 -0.03560 -0.03585 1.70828 A6 1.37012 0.02658 0.00000 0.04357 0.04376 1.41387 A7 1.43334 0.01604 0.00000 -0.02113 -0.02128 1.41206 A8 2.09355 0.00242 0.00000 -0.00256 -0.00242 2.09112 A9 2.16029 -0.00552 0.00000 -0.00987 -0.01038 2.14991 A10 2.02799 0.00299 0.00000 0.01133 0.01148 2.03948 A11 2.15091 -0.00370 0.00000 -0.01263 -0.01300 2.13791 A12 2.03627 0.00171 0.00000 0.01219 0.01210 2.04837 A13 2.09355 0.00164 0.00000 -0.00182 -0.00188 2.09167 A14 2.10961 -0.00438 0.00000 -0.00784 -0.00834 2.10128 A15 2.13271 0.00180 0.00000 -0.00739 -0.00981 2.12290 A16 1.56621 0.02765 0.00000 0.04947 0.04992 1.61613 A17 2.02524 -0.00044 0.00000 0.00090 0.00043 2.02567 A18 1.83582 -0.01020 0.00000 -0.01539 -0.01543 1.82039 A19 1.47962 -0.00251 0.00000 0.03872 0.03909 1.51871 A20 1.08184 0.01174 0.00000 0.04758 0.04738 1.12923 A21 1.83211 -0.01212 0.00000 0.01752 0.01757 1.84968 A22 1.82864 0.00082 0.00000 -0.02298 -0.02265 1.80598 A23 2.01038 -0.00216 0.00000 0.00549 0.00485 2.01523 A24 2.11602 -0.00097 0.00000 -0.00702 -0.00674 2.10927 A25 2.15317 0.00311 0.00000 -0.00189 -0.00235 2.15081 A26 1.31055 0.01243 0.00000 -0.01530 -0.01543 1.29511 A27 1.90857 -0.01989 0.00000 -0.00589 -0.00594 1.90263 A28 1.42168 0.01747 0.00000 0.05363 0.05387 1.47555 A29 1.52290 0.01278 0.00000 0.03469 0.03508 1.55798 A30 2.12147 -0.00159 0.00000 -0.01261 -0.01356 2.10791 A31 2.11701 -0.00110 0.00000 -0.01075 -0.01138 2.10563 A32 2.03070 0.00105 0.00000 0.00914 0.00696 2.03766 D1 1.94641 -0.01154 0.00000 -0.03605 -0.03603 1.91038 D2 -1.26555 -0.02099 0.00000 -0.07360 -0.07371 -1.33925 D3 0.13232 0.00001 0.00000 -0.00741 -0.00724 0.12508 D4 -3.07899 0.00469 0.00000 0.03944 0.03942 -3.03957 D5 0.12072 0.00689 0.00000 0.06256 0.06235 0.18308 D6 -0.01175 -0.00517 0.00000 0.00001 -0.00001 -0.01176 D7 -3.09522 -0.00297 0.00000 0.02313 0.02292 -3.07230 D8 1.64157 0.00792 0.00000 -0.01548 -0.01570 1.62587 D9 -1.44190 0.01012 0.00000 0.00764 0.00724 -1.43466 D10 -0.24039 -0.00115 0.00000 0.00638 0.00643 -0.23396 D11 -2.28463 0.00355 0.00000 0.00674 0.00682 -2.27781 D12 1.90202 0.00405 0.00000 0.00300 0.00358 1.90559 D13 -2.19637 -0.00580 0.00000 0.00598 0.00518 -2.19119 D14 -0.26084 -0.00161 0.00000 0.00797 0.00797 -0.25286 D15 2.02988 -0.00452 0.00000 0.00249 0.00200 2.03188 D16 -0.17419 0.00591 0.00000 0.03166 0.03156 -0.14263 D17 2.89205 0.00056 0.00000 -0.00311 -0.00323 2.88881 D18 3.02352 0.00804 0.00000 0.05438 0.05426 3.07778 D19 -0.19342 0.00269 0.00000 0.01961 0.01947 -0.17395 D20 3.11864 0.00239 0.00000 -0.01305 -0.01298 3.10567 D21 -0.21948 -0.01649 0.00000 -0.10216 -0.10181 -0.32129 D22 1.24061 -0.00207 0.00000 -0.02440 -0.02437 1.21623 D23 0.05477 0.00792 0.00000 0.02226 0.02209 0.07686 D24 2.99983 -0.01096 0.00000 -0.06685 -0.06674 2.93309 D25 -1.82327 0.00346 0.00000 0.01091 0.01070 -1.81257 D26 -0.94459 0.00016 0.00000 -0.00231 -0.00278 -0.94737 D27 1.15913 0.00340 0.00000 0.00124 0.00033 1.15946 D28 -3.07914 -0.00029 0.00000 -0.00317 -0.00322 -3.08236 D29 -3.07451 -0.00233 0.00000 -0.00725 -0.00725 -3.08176 D30 -0.97079 0.00091 0.00000 -0.00369 -0.00414 -0.97493 D31 1.07413 -0.00279 0.00000 -0.00811 -0.00769 1.06644 D32 1.19125 -0.00094 0.00000 -0.01770 -0.01703 1.17422 D33 -2.98821 0.00230 0.00000 -0.01414 -0.01392 -3.00213 D34 -0.94329 -0.00140 0.00000 -0.01856 -0.01747 -0.96077 D35 0.14065 -0.00005 0.00000 -0.00729 -0.00715 0.13350 D36 1.28732 0.00800 0.00000 0.05280 0.05298 1.34030 D37 -1.94473 0.00771 0.00000 0.00972 0.00974 -1.93499 D38 -0.54846 0.00996 0.00000 0.02409 0.02382 -0.52464 D39 -2.15014 0.00148 0.00000 -0.03355 -0.03353 -2.18367 D40 1.17708 0.01215 0.00000 0.05880 0.05858 1.23567 D41 -1.69879 -0.00421 0.00000 -0.01887 -0.01897 -1.71777 D42 2.98270 -0.01269 0.00000 -0.07652 -0.07632 2.90638 D43 0.02674 -0.00201 0.00000 0.01583 0.01579 0.04254 D44 1.53856 -0.00386 0.00000 0.02608 0.02593 1.56448 D45 -0.06313 -0.01234 0.00000 -0.03157 -0.03142 -0.09455 D46 -3.01909 -0.00166 0.00000 0.06079 0.06069 -2.95840 Item Value Threshold Converged? Maximum Force 0.069522 0.000450 NO RMS Force 0.012880 0.000300 NO Maximum Displacement 0.128607 0.001800 NO RMS Displacement 0.032501 0.001200 NO Predicted change in Energy=-1.798640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512299 -0.449968 -0.141083 2 1 0 1.082499 -1.461043 -0.109735 3 1 0 2.608282 -0.401973 -0.135454 4 6 0 0.762164 0.673383 -0.306933 5 1 0 1.258220 1.651319 -0.426992 6 6 0 -0.650461 0.677504 -0.240679 7 6 0 -1.386071 -0.473576 -0.166223 8 1 0 -1.149907 1.654493 -0.143331 9 1 0 -2.480647 -0.429314 -0.082213 10 1 0 -0.961415 -1.450006 -0.449074 11 6 0 0.594367 -0.857701 1.707301 12 1 0 1.160098 -1.802254 1.660811 13 1 0 1.189688 0.036850 1.896815 14 6 0 -0.765698 -0.857440 1.686511 15 1 0 -1.333647 0.049241 1.951872 16 1 0 -1.326606 -1.804204 1.663003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099083 0.000000 3 H 1.097049 1.857500 0.000000 4 C 1.360928 2.167320 2.143350 0.000000 5 H 2.135815 3.133422 2.474605 1.103107 0.000000 6 C 2.441033 2.755664 3.434494 1.414183 2.150835 7 C 2.898575 2.659346 3.995114 2.439309 3.402272 8 H 3.393538 3.832928 4.284052 2.155309 2.424778 9 H 3.993433 3.709614 5.089281 3.432530 4.292672 10 H 2.685925 2.071921 3.733560 2.738560 3.813855 11 C 2.103656 1.975832 2.767542 2.535648 3.360222 12 H 2.280251 1.804794 2.698999 3.187342 4.036796 13 H 2.119929 2.506276 2.516961 2.333336 2.830422 14 C 2.948797 2.647012 3.861444 2.941360 3.854480 15 H 3.567783 3.516951 4.483228 3.143911 3.865672 16 H 3.626026 3.010672 4.547972 3.792367 4.794794 6 7 8 9 10 6 C 0.000000 7 C 1.368084 0.000000 8 H 1.101558 2.141256 0.000000 9 H 2.144701 1.098687 2.473228 0.000000 10 H 2.160191 1.101704 3.125208 1.866673 0.000000 11 C 2.775082 2.753140 3.574696 3.583516 2.724194 12 H 3.611508 3.403882 4.532125 4.263581 3.012724 13 H 2.892312 3.339341 3.500382 4.195857 3.513002 14 C 2.466454 1.991191 3.131413 2.500545 2.224896 15 H 2.380911 2.182295 2.645841 2.383720 2.854967 16 H 3.200009 2.262781 3.905977 2.503580 2.172485 11 12 13 14 15 11 C 0.000000 12 H 1.101995 0.000000 13 H 1.091121 1.854421 0.000000 14 C 1.360224 2.145233 2.160444 0.000000 15 H 2.144667 3.119537 2.523966 1.102294 0.000000 16 H 2.141954 2.486705 3.126641 1.100697 1.875834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523716 0.281248 0.504051 2 1 0 0.880099 0.715334 1.282067 3 1 0 2.539097 0.692647 0.446894 4 6 0 1.153940 -0.781966 -0.260781 5 1 0 1.878829 -1.234071 -0.958622 6 6 0 -0.162641 -1.297686 -0.284498 7 6 0 -1.133785 -0.873543 0.580739 8 1 0 -0.420951 -1.988999 -1.102296 9 1 0 -2.154651 -1.273450 0.509886 10 1 0 -0.884793 -0.344816 1.514657 11 6 0 -0.004910 1.472754 -0.313862 12 1 0 0.305677 2.208045 0.445925 13 1 0 0.692579 1.329323 -1.140591 14 6 0 -1.246396 0.917909 -0.281153 15 1 0 -1.637812 0.359975 -1.147498 16 1 0 -1.977621 1.223714 0.482605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746780 4.1086825 2.6261954 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.9979147000 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= 0.692D+00 DiagD=T ESCF= 10.031558 Diff= 0.570D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 4.374481 Diff=-0.566D+01 RMSDP= 0.641D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.966373 Diff=-0.408D+00 RMSDP= 0.304D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 3.902943 Diff=-0.634D-01 RMSDP= 0.482D-03. It= 5 PL= 0.783D-03 DiagD=F ESCF= 3.917924 Diff= 0.150D-01 RMSDP= 0.256D-03. It= 6 PL= 0.380D-03 DiagD=F ESCF= 3.917515 Diff=-0.408D-03 RMSDP= 0.269D-03. It= 7 PL= 0.926D-04 DiagD=F ESCF= 3.917210 Diff=-0.306D-03 RMSDP= 0.493D-04. It= 8 PL= 0.646D-04 DiagD=F ESCF= 3.917322 Diff= 0.113D-03 RMSDP= 0.358D-04. 3-point extrapolation. It= 9 PL= 0.467D-04 DiagD=F ESCF= 3.917316 Diff=-0.643D-05 RMSDP= 0.798D-04. It= 10 PL= 0.179D-03 DiagD=F ESCF= 3.917312 Diff=-0.393D-05 RMSDP= 0.432D-04. It= 11 PL= 0.575D-04 DiagD=F ESCF= 3.917319 Diff= 0.747D-05 RMSDP= 0.318D-04. It= 12 PL= 0.410D-04 DiagD=F ESCF= 3.917314 Diff=-0.504D-05 RMSDP= 0.768D-04. It= 13 PL= 0.697D-05 DiagD=F ESCF= 3.917297 Diff=-0.176D-04 RMSDP= 0.431D-05. It= 14 PL= 0.425D-05 DiagD=F ESCF= 3.917308 Diff= 0.115D-04 RMSDP= 0.320D-05. 3-point extrapolation. It= 15 PL= 0.287D-05 DiagD=F ESCF= 3.917308 Diff=-0.514D-07 RMSDP= 0.692D-05. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.917308 Diff=-0.340D-07 RMSDP= 0.392D-05. It= 17 PL= 0.352D-05 DiagD=F ESCF= 3.917308 Diff= 0.639D-07 RMSDP= 0.287D-05. It= 18 PL= 0.238D-05 DiagD=F ESCF= 3.917308 Diff=-0.410D-07 RMSDP= 0.695D-05. It= 19 PL= 0.816D-06 DiagD=F ESCF= 3.917308 Diff=-0.144D-06 RMSDP= 0.386D-06. It= 20 PL= 0.478D-06 DiagD=F ESCF= 3.917308 Diff= 0.944D-07 RMSDP= 0.284D-06. 3-point extrapolation. It= 21 PL= 0.352D-06 DiagD=F ESCF= 3.917308 Diff=-0.395D-09 RMSDP= 0.631D-06. It= 22 PL= 0.135D-05 DiagD=F ESCF= 3.917308 Diff=-0.250D-09 RMSDP= 0.343D-06. It= 23 PL= 0.435D-06 DiagD=F ESCF= 3.917308 Diff= 0.471D-09 RMSDP= 0.252D-06. It= 24 PL= 0.311D-06 DiagD=F ESCF= 3.917308 Diff=-0.324D-09 RMSDP= 0.595D-06. It= 25 PL= 0.587D-07 DiagD=F ESCF= 3.917308 Diff=-0.106D-08 RMSDP= 0.398D-07. Energy= 0.143961239394 NIter= 26. Dipole moment= -0.091443 0.113945 0.114403 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004685736 0.001640743 -0.023617677 2 1 0.004294673 -0.005054879 -0.026999911 3 1 0.000071206 -0.000234701 0.002972653 4 6 -0.006302028 0.012238957 -0.017339801 5 1 0.000489614 -0.000033702 0.001327408 6 6 0.006180520 0.013572944 -0.021499430 7 6 -0.002073374 -0.000253202 -0.015756528 8 1 -0.000252958 0.000387856 -0.001729257 9 1 -0.000749359 -0.001074501 -0.000575967 10 1 -0.003354667 -0.000445433 -0.010330988 11 6 0.008422248 -0.012881498 0.033741358 12 1 -0.001251112 -0.003349300 0.014710134 13 1 0.000278589 0.003888136 0.021337580 14 6 -0.009467106 -0.003723447 0.020245701 15 1 -0.000533372 -0.002848894 0.015296210 16 1 -0.000438610 -0.001829077 0.008218516 ------------------------------------------------------------------- Cartesian Forces: Max 0.033741358 RMS 0.011010473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048037660 RMS 0.008971896 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 --- -0.01789 0.00694 0.00816 0.01124 0.01408 Eigenvalues --- 0.01766 0.01904 0.02007 0.02354 0.02566 Eigenvalues --- 0.03146 0.03603 0.03873 0.04721 0.05091 Eigenvalues --- 0.05309 0.05536 0.06457 0.06701 0.07231 Eigenvalues --- 0.07919 0.08740 0.10143 0.11935 0.12121 Eigenvalues --- 0.12968 0.14935 0.25233 0.29169 0.33823 Eigenvalues --- 0.34539 0.34706 0.35119 0.35712 0.36319 Eigenvalues --- 0.37006 0.37307 0.37745 0.44124 0.69876 Eigenvalues --- 0.73889 0.823681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 0.00045 -0.00204 -0.06984 0.14646 0.13704 R6 R7 R8 R9 R10 1 0.00611 0.07649 -0.07974 0.00718 -0.00635 R11 R12 R13 R14 R15 1 -0.00898 0.48138 -0.00699 0.01239 -0.07536 R16 R17 A1 A2 A3 1 -0.00750 -0.00924 0.01401 -0.03377 -0.11348 A4 A5 A6 A7 A8 1 0.03389 0.09634 -0.10784 0.12519 -0.00199 A9 A10 A11 A12 A13 1 0.06196 -0.05537 0.07747 -0.06043 -0.00621 A14 A15 A16 A17 A18 1 0.04286 0.02159 -0.17363 0.00582 0.02046 A19 A20 A21 A22 A23 1 -0.09666 -0.08069 -0.12685 0.05697 -0.02367 A24 A25 A26 A27 A28 1 0.03512 0.00879 0.11442 -0.00135 -0.12662 A29 A30 A31 A32 D1 1 -0.12406 0.02553 0.05120 -0.01071 0.05406 D2 D3 D4 D5 D6 1 0.20425 0.00026 -0.15030 -0.21734 0.00638 D7 D8 D9 D10 D11 1 -0.06066 0.05153 -0.01550 -0.00488 -0.01480 D12 D13 D14 D15 D16 1 -0.03201 -0.01658 -0.00272 -0.03060 -0.08982 D17 D18 D19 D20 D21 1 0.02271 -0.15712 -0.04460 0.02566 0.32071 D22 D23 D24 D25 D26 1 0.10094 -0.08645 0.20860 -0.01116 0.01785 D27 D28 D29 D30 D31 1 0.00127 0.01257 0.02562 0.00904 0.02034 D32 D33 D34 D35 D36 1 0.04321 0.02663 0.03793 -0.00512 -0.14882 D37 D38 D39 D40 D41 1 0.02481 0.01989 0.16634 -0.11251 0.08197 D42 D43 D44 D45 D46 1 0.22841 -0.05044 -0.09624 0.05021 -0.22864 RFO step: Lambda0=2.402816126D-03 Lambda=-3.51020069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.03131256 RMS(Int)= 0.00071516 Iteration 2 RMS(Cart)= 0.00058817 RMS(Int)= 0.00040702 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00040702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07697 0.00863 0.00000 -0.00297 -0.00305 2.07391 R2 2.07312 0.00008 0.00000 -0.00022 -0.00022 2.07290 R3 2.57178 0.01262 0.00000 0.01068 0.01058 2.58236 R4 4.00608 0.03369 0.00000 0.10003 0.10002 4.10610 R5 3.73378 0.02786 0.00000 0.12202 0.12216 3.85595 R6 2.08457 0.00005 0.00000 -0.00047 -0.00047 2.08410 R7 2.67242 -0.00447 0.00000 -0.01235 -0.01225 2.66017 R8 2.58530 0.01424 0.00000 0.01328 0.01349 2.59879 R9 2.08164 0.00031 0.00000 -0.00058 -0.00058 2.08106 R10 2.07622 0.00066 0.00000 0.00081 0.00081 2.07702 R11 2.08192 0.00175 0.00000 0.00093 0.00093 2.08285 R12 3.76280 0.04804 0.00000 0.01696 0.01690 3.77971 R13 2.08247 0.00161 0.00000 -0.00183 -0.00183 2.08063 R14 2.06192 0.00603 0.00000 -0.00106 -0.00126 2.06066 R15 2.57045 0.01510 0.00000 0.01707 0.01697 2.58742 R16 2.08303 0.00161 0.00000 0.00005 0.00005 2.08308 R17 2.08002 0.00162 0.00000 0.00049 0.00049 2.08051 A1 2.01615 -0.00013 0.00000 0.00044 0.00097 2.01711 A2 2.14989 0.00121 0.00000 -0.00086 -0.00244 2.14745 A3 1.69544 -0.01046 0.00000 0.03135 0.03156 1.72700 A4 2.11200 -0.00172 0.00000 -0.00335 -0.00301 2.10900 A5 1.70828 -0.00242 0.00000 -0.03872 -0.03893 1.66935 A6 1.41387 0.01805 0.00000 0.03938 0.03948 1.45335 A7 1.41206 0.01023 0.00000 -0.02969 -0.02984 1.38222 A8 2.09112 0.00159 0.00000 -0.00261 -0.00243 2.08870 A9 2.14991 -0.00379 0.00000 -0.00762 -0.00821 2.14170 A10 2.03948 0.00208 0.00000 0.00878 0.00899 2.04846 A11 2.13791 -0.00213 0.00000 -0.00959 -0.00996 2.12795 A12 2.04837 0.00087 0.00000 0.00816 0.00814 2.05650 A13 2.09167 0.00089 0.00000 -0.00137 -0.00135 2.09031 A14 2.10128 -0.00301 0.00000 -0.00585 -0.00619 2.09508 A15 2.12290 0.00048 0.00000 -0.00675 -0.00851 2.11439 A16 1.61613 0.01855 0.00000 0.04169 0.04197 1.65810 A17 2.02567 -0.00055 0.00000 -0.00523 -0.00557 2.02010 A18 1.82039 -0.00681 0.00000 -0.01313 -0.01313 1.80726 A19 1.51871 -0.00116 0.00000 0.03453 0.03467 1.55338 A20 1.12923 0.00852 0.00000 0.04344 0.04323 1.17246 A21 1.84968 -0.00796 0.00000 0.02110 0.02110 1.87079 A22 1.80598 0.00050 0.00000 -0.02190 -0.02160 1.78438 A23 2.01523 -0.00115 0.00000 0.00446 0.00375 2.01898 A24 2.10927 -0.00032 0.00000 -0.00320 -0.00294 2.10633 A25 2.15081 0.00140 0.00000 -0.00622 -0.00657 2.14424 A26 1.29511 0.00807 0.00000 -0.02010 -0.02025 1.27486 A27 1.90263 -0.01274 0.00000 -0.00079 -0.00080 1.90183 A28 1.47555 0.01189 0.00000 0.04781 0.04797 1.52352 A29 1.55798 0.00849 0.00000 0.02678 0.02707 1.58504 A30 2.10791 -0.00092 0.00000 -0.01166 -0.01253 2.09538 A31 2.10563 -0.00070 0.00000 -0.00885 -0.00939 2.09624 A32 2.03766 -0.00026 0.00000 0.00104 -0.00061 2.03705 D1 1.91038 -0.00827 0.00000 -0.03460 -0.03444 1.87594 D2 -1.33925 -0.01502 0.00000 -0.07429 -0.07418 -1.41344 D3 0.12508 -0.00010 0.00000 -0.00704 -0.00681 0.11828 D4 -3.03957 0.00371 0.00000 0.04504 0.04500 -2.99457 D5 0.18308 0.00542 0.00000 0.06655 0.06640 0.24948 D6 -0.01176 -0.00330 0.00000 0.00347 0.00346 -0.00830 D7 -3.07230 -0.00159 0.00000 0.02498 0.02487 -3.04743 D8 1.62587 0.00475 0.00000 -0.01823 -0.01841 1.60746 D9 -1.43466 0.00646 0.00000 0.00328 0.00299 -1.43167 D10 -0.23396 -0.00073 0.00000 0.00521 0.00522 -0.22874 D11 -2.27781 0.00221 0.00000 0.00606 0.00628 -2.27153 D12 1.90559 0.00249 0.00000 0.00283 0.00356 1.90916 D13 -2.19119 -0.00389 0.00000 0.00531 0.00446 -2.18673 D14 -0.25286 -0.00095 0.00000 0.00733 0.00727 -0.24559 D15 2.03188 -0.00350 0.00000 -0.00094 -0.00147 2.03041 D16 -0.14263 0.00419 0.00000 0.03081 0.03068 -0.11195 D17 2.88881 0.00036 0.00000 0.00144 0.00132 2.89013 D18 3.07778 0.00586 0.00000 0.05220 0.05209 3.12988 D19 -0.17395 0.00203 0.00000 0.02283 0.02273 -0.15123 D20 3.10567 0.00113 0.00000 -0.01622 -0.01619 3.08947 D21 -0.32129 -0.01187 0.00000 -0.09167 -0.09142 -0.41271 D22 1.21623 -0.00182 0.00000 -0.02564 -0.02567 1.19056 D23 0.07686 0.00506 0.00000 0.01329 0.01316 0.09003 D24 2.93309 -0.00794 0.00000 -0.06216 -0.06206 2.87103 D25 -1.81257 0.00211 0.00000 0.00387 0.00368 -1.80889 D26 -0.94737 -0.00024 0.00000 -0.00179 -0.00215 -0.94952 D27 1.15946 0.00169 0.00000 0.00220 0.00159 1.16105 D28 -3.08236 -0.00029 0.00000 -0.00281 -0.00287 -3.08523 D29 -3.08176 -0.00173 0.00000 -0.00658 -0.00660 -3.08836 D30 -0.97493 0.00020 0.00000 -0.00258 -0.00286 -0.97779 D31 1.06644 -0.00179 0.00000 -0.00759 -0.00732 1.05912 D32 1.17422 -0.00040 0.00000 -0.00921 -0.00873 1.16549 D33 -3.00213 0.00152 0.00000 -0.00521 -0.00499 -3.00712 D34 -0.96077 -0.00046 0.00000 -0.01022 -0.00945 -0.97022 D35 0.13350 -0.00016 0.00000 -0.00723 -0.00706 0.12644 D36 1.34030 0.00600 0.00000 0.05020 0.05037 1.39067 D37 -1.93499 0.00537 0.00000 0.00813 0.00825 -1.92675 D38 -0.52464 0.00715 0.00000 0.02476 0.02450 -0.50014 D39 -2.18367 0.00089 0.00000 -0.02891 -0.02888 -2.21255 D40 1.23567 0.00893 0.00000 0.05364 0.05340 1.28907 D41 -1.71777 -0.00304 0.00000 -0.01379 -0.01388 -1.73164 D42 2.90638 -0.00930 0.00000 -0.06746 -0.06725 2.83913 D43 0.04254 -0.00126 0.00000 0.01509 0.01503 0.05757 D44 1.56448 -0.00234 0.00000 0.02993 0.02982 1.59430 D45 -0.09455 -0.00860 0.00000 -0.02374 -0.02356 -0.11811 D46 -2.95840 -0.00055 0.00000 0.05881 0.05872 -2.89967 Item Value Threshold Converged? Maximum Force 0.048038 0.000450 NO RMS Force 0.008972 0.000300 NO Maximum Displacement 0.118754 0.001800 NO RMS Displacement 0.031463 0.001200 NO Predicted change in Energy=-1.306811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501015 -0.441759 -0.149639 2 1 0 1.070877 -1.451200 -0.170689 3 1 0 2.596254 -0.394483 -0.111269 4 6 0 0.757226 0.689125 -0.337464 5 1 0 1.262616 1.663538 -0.444225 6 6 0 -0.649421 0.692217 -0.283092 7 6 0 -1.375121 -0.469929 -0.164726 8 1 0 -1.158669 1.665349 -0.202907 9 1 0 -2.469834 -0.428361 -0.075697 10 1 0 -0.957332 -1.438090 -0.485592 11 6 0 0.600775 -0.874636 1.729345 12 1 0 1.157142 -1.824179 1.696498 13 1 0 1.193608 0.012904 1.952759 14 6 0 -0.768074 -0.865481 1.699563 15 1 0 -1.321154 0.034456 2.014713 16 1 0 -1.326742 -1.814161 1.697017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097467 0.000000 3 H 1.096931 1.856598 0.000000 4 C 1.366528 2.169604 2.146485 0.000000 5 H 2.139133 3.132599 2.474854 1.102859 0.000000 6 C 2.434766 2.750691 3.427076 1.407700 2.150654 7 C 2.876313 2.635496 3.972451 2.433135 3.404035 8 H 3.393621 3.832075 4.283778 2.154477 2.433281 9 H 3.971560 3.686714 5.066327 3.425086 4.294536 10 H 2.673763 2.052551 3.722527 2.736181 3.814442 11 C 2.128003 2.040479 2.756872 2.596445 3.406577 12 H 2.331856 1.906027 2.717185 3.257856 4.093652 13 H 2.172855 2.582188 2.528556 2.427515 2.911166 14 C 2.957677 2.687499 3.849631 2.982083 3.887861 15 H 3.588292 3.564404 4.477709 3.206399 3.921244 16 H 3.645523 3.060824 4.547008 3.840374 4.835709 6 7 8 9 10 6 C 0.000000 7 C 1.375221 0.000000 8 H 1.101249 2.146561 0.000000 9 H 2.147699 1.099114 2.473653 0.000000 10 H 2.161949 1.102197 3.122784 1.864197 0.000000 11 C 2.840409 2.766850 3.644279 3.589705 2.766067 12 H 3.676234 3.422061 4.598644 4.271292 3.062936 13 H 2.976114 3.363814 3.593144 4.210720 3.560545 14 C 2.524168 2.000136 3.190151 2.497721 2.266848 15 H 2.482697 2.237694 2.757545 2.429708 2.924429 16 H 3.265199 2.296821 3.967991 2.523810 2.245368 11 12 13 14 15 11 C 0.000000 12 H 1.101025 0.000000 13 H 1.090455 1.855228 0.000000 14 C 1.369204 2.150713 2.164224 0.000000 15 H 2.145156 3.114119 2.515618 1.102318 0.000000 16 H 2.144545 2.483905 3.123417 1.100958 1.875726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460984 0.487943 0.500573 2 1 0 0.785427 0.778698 1.315139 3 1 0 2.389116 1.067755 0.425428 4 6 0 1.267307 -0.626592 -0.266042 5 1 0 2.049819 -0.944084 -0.975388 6 6 0 0.051537 -1.335969 -0.283575 7 6 0 -0.982265 -1.028287 0.569549 8 1 0 -0.106642 -2.065046 -1.093621 9 1 0 -1.935840 -1.569934 0.496303 10 1 0 -0.798100 -0.510268 1.524839 11 6 0 -0.236486 1.489742 -0.301543 12 1 0 -0.050923 2.262784 0.460184 13 1 0 0.452774 1.483889 -1.146516 14 6 0 -1.382589 0.741191 -0.272611 15 1 0 -1.700732 0.183793 -1.168824 16 1 0 -2.155833 0.944241 0.484339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4925769 4.0670737 2.5791649 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.1962751931 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= 9.891083 Diff= 0.555D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 4.058578 Diff=-0.583D+01 RMSDP= 0.680D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.613631 Diff=-0.445D+00 RMSDP= 0.341D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 3.537029 Diff=-0.766D-01 RMSDP= 0.581D-03. It= 5 PL= 0.789D-03 DiagD=F ESCF= 3.554391 Diff= 0.174D-01 RMSDP= 0.298D-03. It= 6 PL= 0.378D-03 DiagD=F ESCF= 3.553818 Diff=-0.573D-03 RMSDP= 0.294D-03. It= 7 PL= 0.637D-04 DiagD=F ESCF= 3.553437 Diff=-0.381D-03 RMSDP= 0.356D-04. It= 8 PL= 0.427D-04 DiagD=F ESCF= 3.553594 Diff= 0.157D-03 RMSDP= 0.245D-04. It= 9 PL= 0.302D-04 DiagD=F ESCF= 3.553591 Diff=-0.312D-05 RMSDP= 0.449D-04. It= 10 PL= 0.865D-05 DiagD=F ESCF= 3.553584 Diff=-0.664D-05 RMSDP= 0.621D-05. It= 11 PL= 0.576D-05 DiagD=F ESCF= 3.553588 Diff= 0.342D-05 RMSDP= 0.463D-05. 3-point extrapolation. It= 12 PL= 0.415D-05 DiagD=F ESCF= 3.553587 Diff=-0.106D-06 RMSDP= 0.121D-04. It= 13 PL= 0.169D-04 DiagD=F ESCF= 3.553587 Diff=-0.451D-07 RMSDP= 0.535D-05. It= 14 PL= 0.480D-05 DiagD=F ESCF= 3.553588 Diff= 0.900D-07 RMSDP= 0.400D-05. It= 15 PL= 0.358D-05 DiagD=F ESCF= 3.553587 Diff=-0.789D-07 RMSDP= 0.111D-04. It= 16 PL= 0.435D-06 DiagD=F ESCF= 3.553587 Diff=-0.354D-06 RMSDP= 0.252D-06. It= 17 PL= 0.174D-06 DiagD=F ESCF= 3.553587 Diff= 0.253D-06 RMSDP= 0.178D-06. It= 18 PL= 0.143D-06 DiagD=F ESCF= 3.553587 Diff=-0.156D-09 RMSDP= 0.344D-06. It= 19 PL= 0.615D-07 DiagD=F ESCF= 3.553587 Diff=-0.377D-09 RMSDP= 0.457D-07. Energy= 0.130594487221 NIter= 20. Dipole moment= -0.123487 0.127961 0.090555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952362 0.001975247 -0.015415861 2 1 0.003632559 -0.004457059 -0.021602586 3 1 -0.000054338 -0.000284363 0.002610622 4 6 -0.002545477 0.007600555 -0.011490028 5 1 0.000342728 -0.000023902 0.001021508 6 6 0.002442698 0.006868290 -0.013241446 7 6 -0.000171419 0.001442670 -0.010620106 8 1 -0.000232794 0.000283109 -0.001836885 9 1 -0.000408472 -0.000972698 0.000047489 10 1 -0.002970171 -0.000176423 -0.006571993 11 6 0.004716872 -0.009411516 0.022059213 12 1 -0.000987059 -0.002013093 0.009889591 13 1 0.000331703 0.003826815 0.016806625 14 6 -0.004063229 -0.001227441 0.013237973 15 1 -0.000497116 -0.002639537 0.009612493 16 1 -0.000488847 -0.000790653 0.005493389 ------------------------------------------------------------------- Cartesian Forces: Max 0.022059213 RMS 0.007455366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031100232 RMS 0.005871468 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 --- -0.01450 0.00685 0.00820 0.01126 0.01418 Eigenvalues --- 0.01761 0.01929 0.02013 0.02350 0.02555 Eigenvalues --- 0.03173 0.03576 0.03832 0.04689 0.05080 Eigenvalues --- 0.05288 0.05481 0.06408 0.06668 0.07193 Eigenvalues --- 0.07711 0.08580 0.10116 0.11887 0.12081 Eigenvalues --- 0.12922 0.14891 0.24359 0.29088 0.33592 Eigenvalues --- 0.34525 0.34660 0.35106 0.35702 0.36247 Eigenvalues --- 0.36961 0.37302 0.37733 0.43963 0.69739 Eigenvalues --- 0.73763 0.822211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00585 -0.00243 -0.07238 0.16547 0.16255 R6 R7 R8 R9 R10 1 0.00659 0.07250 -0.08071 0.00731 -0.00667 R11 R12 R13 R14 R15 1 -0.00896 0.47489 -0.00831 0.00998 -0.07199 R16 R17 A1 A2 A3 1 -0.00715 -0.01001 0.01825 -0.03396 -0.10203 A4 A5 A6 A7 A8 1 0.03565 0.09094 -0.11696 0.11506 -0.00285 A9 A10 A11 A12 A13 1 0.06461 -0.05620 0.08111 -0.06073 -0.00657 A14 A15 A16 A17 A18 1 0.04646 0.03385 -0.18341 0.01007 0.02283 A19 A20 A21 A22 A23 1 -0.09425 -0.08713 -0.11844 0.04403 -0.02202 A24 A25 A26 A27 A28 1 0.03851 0.01211 0.10760 0.00648 -0.12619 A29 A30 A31 A32 D1 1 -0.12887 0.02525 0.05424 0.00546 0.04907 D2 D3 D4 D5 D6 1 0.20450 -0.00615 -0.15267 -0.21498 0.00885 D7 D8 D9 D10 D11 1 -0.05346 0.04256 -0.01975 0.00588 -0.01406 D12 D13 D14 D15 D16 1 -0.03753 0.00885 0.00923 -0.01536 -0.08421 D17 D18 D19 D20 D21 1 0.02848 -0.14792 -0.03523 0.02251 0.31776 D22 D23 D24 D25 D26 1 0.09939 -0.08829 0.20696 -0.01141 0.01852 D27 D28 D29 D30 D31 1 -0.00051 0.01185 0.02605 0.00702 0.01938 D32 D33 D34 D35 D36 1 0.03789 0.01885 0.03121 -0.01154 -0.16131 D37 D38 D39 D40 D41 1 0.02514 0.02258 0.16317 -0.10834 0.09879 D42 D43 D44 D45 D46 1 0.23938 -0.03213 -0.09067 0.04992 -0.22159 RFO step: Lambda0=1.233687334D-03 Lambda=-2.14357088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.02997245 RMS(Int)= 0.00070378 Iteration 2 RMS(Cart)= 0.00060498 RMS(Int)= 0.00037409 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00037409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07391 0.00563 0.00000 -0.00229 -0.00232 2.07159 R2 2.07290 0.00002 0.00000 0.00000 0.00000 2.07290 R3 2.58236 0.00739 0.00000 0.00888 0.00879 2.59116 R4 4.10610 0.02346 0.00000 0.10034 0.10033 4.20643 R5 3.85595 0.02055 0.00000 0.13331 0.13344 3.98938 R6 2.08410 0.00004 0.00000 -0.00050 -0.00050 2.08361 R7 2.66017 -0.00204 0.00000 -0.00840 -0.00832 2.65185 R8 2.59879 0.00802 0.00000 0.00961 0.00979 2.60858 R9 2.08106 0.00022 0.00000 -0.00022 -0.00022 2.08084 R10 2.07702 0.00037 0.00000 0.00095 0.00095 2.07798 R11 2.08285 0.00094 0.00000 0.00037 0.00037 2.08322 R12 3.77971 0.03110 0.00000 0.02209 0.02205 3.80176 R13 2.08063 0.00094 0.00000 -0.00200 -0.00200 2.07864 R14 2.06066 0.00434 0.00000 0.00036 0.00012 2.06078 R15 2.58742 0.00843 0.00000 0.01291 0.01283 2.60025 R16 2.08308 0.00084 0.00000 -0.00053 -0.00053 2.08255 R17 2.08051 0.00092 0.00000 0.00057 0.00057 2.08108 A1 2.01711 -0.00018 0.00000 0.00020 0.00089 2.01800 A2 2.14745 0.00045 0.00000 -0.00364 -0.00558 2.14187 A3 1.72700 -0.00580 0.00000 0.04513 0.04547 1.77247 A4 2.10900 -0.00088 0.00000 -0.00251 -0.00219 2.10680 A5 1.66935 -0.00210 0.00000 -0.04456 -0.04477 1.62458 A6 1.45335 0.01151 0.00000 0.03682 0.03687 1.49021 A7 1.38222 0.00571 0.00000 -0.04322 -0.04339 1.33883 A8 2.08870 0.00110 0.00000 -0.00123 -0.00100 2.08769 A9 2.14170 -0.00258 0.00000 -0.00780 -0.00848 2.13322 A10 2.04846 0.00136 0.00000 0.00721 0.00748 2.05594 A11 2.12795 -0.00110 0.00000 -0.00793 -0.00837 2.11958 A12 2.05650 0.00034 0.00000 0.00561 0.00570 2.06220 A13 2.09031 0.00044 0.00000 -0.00054 -0.00042 2.08989 A14 2.09508 -0.00191 0.00000 -0.00389 -0.00401 2.09107 A15 2.11439 -0.00001 0.00000 -0.00374 -0.00485 2.10954 A16 1.65810 0.01169 0.00000 0.03508 0.03526 1.69336 A17 2.02010 -0.00052 0.00000 -0.00937 -0.00953 2.01057 A18 1.80726 -0.00427 0.00000 -0.01153 -0.01157 1.79569 A19 1.55338 -0.00077 0.00000 0.02430 0.02426 1.57764 A20 1.17246 0.00565 0.00000 0.03782 0.03762 1.21008 A21 1.87079 -0.00464 0.00000 0.02918 0.02914 1.89993 A22 1.78438 0.00024 0.00000 -0.02103 -0.02069 1.76369 A23 2.01898 -0.00052 0.00000 0.00295 0.00205 2.02103 A24 2.10633 0.00006 0.00000 -0.00195 -0.00174 2.10459 A25 2.14424 0.00034 0.00000 -0.00822 -0.00851 2.13573 A26 1.27486 0.00466 0.00000 -0.02872 -0.02895 1.24591 A27 1.90183 -0.00750 0.00000 0.00218 0.00212 1.90395 A28 1.52352 0.00743 0.00000 0.03856 0.03866 1.56218 A29 1.58504 0.00509 0.00000 0.01727 0.01744 1.60248 A30 2.09538 -0.00039 0.00000 -0.00769 -0.00835 2.08703 A31 2.09624 -0.00041 0.00000 -0.00619 -0.00647 2.08977 A32 2.03705 -0.00084 0.00000 -0.00636 -0.00731 2.02974 D1 1.87594 -0.00553 0.00000 -0.03353 -0.03325 1.84270 D2 -1.41344 -0.01024 0.00000 -0.07907 -0.07875 -1.49219 D3 0.11828 -0.00011 0.00000 -0.00626 -0.00596 0.11231 D4 -2.99457 0.00299 0.00000 0.05413 0.05403 -2.94055 D5 0.24948 0.00424 0.00000 0.07517 0.07498 0.32446 D6 -0.00830 -0.00190 0.00000 0.00649 0.00650 -0.00180 D7 -3.04743 -0.00064 0.00000 0.02752 0.02745 -3.01998 D8 1.60746 0.00255 0.00000 -0.02353 -0.02371 1.58376 D9 -1.43167 0.00381 0.00000 -0.00249 -0.00275 -1.43442 D10 -0.22874 -0.00046 0.00000 0.00414 0.00404 -0.22470 D11 -2.27153 0.00131 0.00000 0.00543 0.00587 -2.26567 D12 1.90916 0.00151 0.00000 0.00278 0.00382 1.91297 D13 -2.18673 -0.00246 0.00000 0.00671 0.00571 -2.18102 D14 -0.24559 -0.00054 0.00000 0.00665 0.00647 -0.23912 D15 2.03041 -0.00254 0.00000 0.00050 -0.00015 2.03026 D16 -0.11195 0.00290 0.00000 0.03069 0.03052 -0.08144 D17 2.89013 0.00032 0.00000 0.00715 0.00703 2.89716 D18 3.12988 0.00414 0.00000 0.05171 0.05156 -3.10175 D19 -0.15123 0.00156 0.00000 0.02817 0.02807 -0.12315 D20 3.08947 0.00017 0.00000 -0.02167 -0.02161 3.06787 D21 -0.41271 -0.00787 0.00000 -0.07871 -0.07858 -0.49129 D22 1.19056 -0.00168 0.00000 -0.02929 -0.02929 1.16127 D23 0.09003 0.00280 0.00000 0.00185 0.00178 0.09181 D24 2.87103 -0.00523 0.00000 -0.05519 -0.05519 2.81584 D25 -1.80889 0.00096 0.00000 -0.00577 -0.00591 -1.81479 D26 -0.94952 -0.00038 0.00000 -0.00104 -0.00115 -0.95067 D27 1.16105 0.00083 0.00000 0.00544 0.00518 1.16623 D28 -3.08523 -0.00030 0.00000 -0.00203 -0.00202 -3.08725 D29 -3.08836 -0.00125 0.00000 -0.00593 -0.00591 -3.09427 D30 -0.97779 -0.00003 0.00000 0.00054 0.00042 -0.97737 D31 1.05912 -0.00116 0.00000 -0.00692 -0.00679 1.05233 D32 1.16549 -0.00008 0.00000 -0.00142 -0.00109 1.16440 D33 -3.00712 0.00114 0.00000 0.00505 0.00524 -3.00188 D34 -0.97022 0.00001 0.00000 -0.00241 -0.00197 -0.97218 D35 0.12644 -0.00015 0.00000 -0.00655 -0.00637 0.12007 D36 1.39067 0.00421 0.00000 0.04828 0.04839 1.43906 D37 -1.92675 0.00342 0.00000 0.00201 0.00215 -1.92459 D38 -0.50014 0.00472 0.00000 0.02248 0.02231 -0.47783 D39 -2.21255 0.00048 0.00000 -0.02313 -0.02309 -2.23564 D40 1.28907 0.00587 0.00000 0.04259 0.04242 1.33149 D41 -1.73164 -0.00198 0.00000 -0.00984 -0.00989 -1.74154 D42 2.83913 -0.00622 0.00000 -0.05545 -0.05529 2.78384 D43 0.05757 -0.00083 0.00000 0.01026 0.01022 0.06779 D44 1.59430 -0.00110 0.00000 0.03824 0.03818 1.63248 D45 -0.11811 -0.00534 0.00000 -0.00736 -0.00722 -0.12533 D46 -2.89967 0.00005 0.00000 0.05835 0.05829 -2.84138 Item Value Threshold Converged? Maximum Force 0.031100 0.000450 NO RMS Force 0.005871 0.000300 NO Maximum Displacement 0.129076 0.001800 NO RMS Displacement 0.030098 0.001200 NO Predicted change in Energy=-8.474531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488470 -0.435771 -0.154365 2 1 0 1.061285 -1.441798 -0.238993 3 1 0 2.581769 -0.389530 -0.078079 4 6 0 0.752326 0.702022 -0.363308 5 1 0 1.265191 1.673869 -0.453864 6 6 0 -0.650410 0.703521 -0.323659 7 6 0 -1.367539 -0.465242 -0.164842 8 1 0 -1.167513 1.673924 -0.265231 9 1 0 -2.462147 -0.426027 -0.067612 10 1 0 -0.961435 -1.429580 -0.511832 11 6 0 0.610662 -0.888757 1.747911 12 1 0 1.158657 -1.842229 1.725091 13 1 0 1.199278 -0.009279 2.011118 14 6 0 -0.764723 -0.870682 1.711217 15 1 0 -1.306737 0.020166 2.067720 16 1 0 -1.323970 -1.819297 1.723320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096239 0.000000 3 H 1.096932 1.856080 0.000000 4 C 1.371181 2.169533 2.149349 0.000000 5 H 2.142460 3.129717 2.476329 1.102596 0.000000 6 C 2.429291 2.745808 3.420826 1.403297 2.151291 7 C 2.856180 2.618844 3.950986 2.428110 3.404496 8 H 3.393722 3.830920 4.283688 2.154064 2.440006 9 H 3.951582 3.670931 5.044059 3.419469 4.295556 10 H 2.667860 2.041075 3.718083 2.739117 3.820029 11 C 2.143455 2.111091 2.732898 2.647242 3.441406 12 H 2.370497 2.006851 2.717905 3.316583 4.137891 13 H 2.225947 2.670983 2.533893 2.518653 2.985543 14 C 2.957435 2.731995 3.825192 3.013053 3.909331 15 H 3.599823 3.614664 4.460133 3.258000 3.963324 16 H 3.653719 3.111691 4.532557 3.875831 4.862725 6 7 8 9 10 6 C 0.000000 7 C 1.380400 0.000000 8 H 1.101131 2.150842 0.000000 9 H 2.150310 1.099618 2.474859 0.000000 10 H 2.163855 1.102393 3.120099 1.859190 0.000000 11 C 2.901216 2.784110 3.712409 3.598944 2.805427 12 H 3.735096 3.442325 4.662164 4.281312 3.109484 13 H 3.062779 3.395769 3.690072 4.230937 3.612646 14 C 2.575249 2.011807 3.247092 2.498640 2.300655 15 H 2.572243 2.285531 2.863033 2.468543 2.979109 16 H 3.317894 2.323901 4.022612 2.538520 2.297654 11 12 13 14 15 11 C 0.000000 12 H 1.099967 0.000000 13 H 1.090518 1.855577 0.000000 14 C 1.375993 2.154875 2.165469 0.000000 15 H 2.145888 3.108710 2.506827 1.102036 0.000000 16 H 2.146930 2.482733 3.118617 1.101260 1.871505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340404 0.733805 0.498666 2 1 0 0.664078 0.851299 1.353369 3 1 0 2.123013 1.496659 0.404658 4 6 0 1.372365 -0.400740 -0.270700 5 1 0 2.192849 -0.546566 -0.992684 6 6 0 0.318394 -1.327163 -0.281950 7 6 0 -0.769279 -1.190668 0.557002 8 1 0 0.299023 -2.082436 -1.082998 9 1 0 -1.612232 -1.892314 0.477733 10 1 0 -0.672880 -0.680842 1.529655 11 6 0 -0.520117 1.450230 -0.288480 12 1 0 -0.490425 2.239415 0.477179 13 1 0 0.127094 1.602968 -1.152782 14 6 0 -1.505872 0.490453 -0.266787 15 1 0 -1.737293 -0.072494 -1.185492 16 1 0 -2.308603 0.548813 0.484871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4469862 4.0130406 2.5394189 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 126.5251358437 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= 9.944896 Diff= 0.561D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.885737 Diff=-0.606D+01 RMSDP= 0.730D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.391922 Diff=-0.494D+00 RMSDP= 0.386D-02. It= 4 PL= 0.177D-02 DiagD=F ESCF= 3.297502 Diff=-0.944D-01 RMSDP= 0.703D-03. It= 5 PL= 0.884D-03 DiagD=F ESCF= 3.318023 Diff= 0.205D-01 RMSDP= 0.359D-03. It= 6 PL= 0.443D-03 DiagD=F ESCF= 3.317193 Diff=-0.830D-03 RMSDP= 0.353D-03. It= 7 PL= 0.682D-04 DiagD=F ESCF= 3.316645 Diff=-0.548D-03 RMSDP= 0.348D-04. It= 8 PL= 0.367D-04 DiagD=F ESCF= 3.316880 Diff= 0.235D-03 RMSDP= 0.235D-04. It= 9 PL= 0.253D-04 DiagD=F ESCF= 3.316877 Diff=-0.289D-05 RMSDP= 0.395D-04. It= 10 PL= 0.916D-05 DiagD=F ESCF= 3.316872 Diff=-0.530D-05 RMSDP= 0.662D-05. It= 11 PL= 0.627D-05 DiagD=F ESCF= 3.316874 Diff= 0.246D-05 RMSDP= 0.496D-05. 3-point extrapolation. It= 12 PL= 0.465D-05 DiagD=F ESCF= 3.316874 Diff=-0.122D-06 RMSDP= 0.137D-04. It= 13 PL= 0.196D-04 DiagD=F ESCF= 3.316874 Diff=-0.466D-07 RMSDP= 0.566D-05. It= 14 PL= 0.534D-05 DiagD=F ESCF= 3.316874 Diff= 0.944D-07 RMSDP= 0.425D-05. It= 15 PL= 0.395D-05 DiagD=F ESCF= 3.316874 Diff=-0.895D-07 RMSDP= 0.123D-04. It= 16 PL= 0.296D-06 DiagD=F ESCF= 3.316874 Diff=-0.430D-06 RMSDP= 0.195D-06. It= 17 PL= 0.137D-06 DiagD=F ESCF= 3.316874 Diff= 0.313D-06 RMSDP= 0.138D-06. It= 18 PL= 0.103D-06 DiagD=F ESCF= 3.316874 Diff=-0.107D-09 RMSDP= 0.209D-06. It= 19 PL= 0.490D-07 DiagD=F ESCF= 3.316874 Diff=-0.145D-09 RMSDP= 0.502D-07. Energy= 0.121895261161 NIter= 20. Dipole moment= -0.157804 0.122704 0.071492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001270784 0.001441539 -0.008394681 2 1 0.003061596 -0.003984202 -0.016655512 3 1 -0.000135960 -0.000309936 0.002043430 4 6 -0.001059590 0.004868660 -0.007161342 5 1 0.000193502 -0.000029420 0.000686814 6 6 0.001203765 0.002928665 -0.007256144 7 6 0.000040239 0.001709230 -0.006489164 8 1 -0.000209065 0.000124771 -0.001837303 9 1 -0.000150244 -0.000613498 0.000433092 10 1 -0.002182999 -0.000082497 -0.003824578 11 6 0.002787652 -0.006011864 0.012295722 12 1 -0.000672601 -0.001308421 0.006293169 13 1 0.000452271 0.003513661 0.012949269 14 6 -0.001136594 -0.000036135 0.008054515 15 1 -0.000525430 -0.001957716 0.005563125 16 1 -0.000395760 -0.000252835 0.003299588 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655512 RMS 0.004826778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018348999 RMS 0.003588350 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 --- -0.01398 0.00679 0.00843 0.01127 0.01411 Eigenvalues --- 0.01755 0.01941 0.02008 0.02339 0.02533 Eigenvalues --- 0.03139 0.03550 0.03757 0.04656 0.05065 Eigenvalues --- 0.05247 0.05402 0.06342 0.06632 0.07137 Eigenvalues --- 0.07542 0.08456 0.10099 0.11833 0.12035 Eigenvalues --- 0.12869 0.14838 0.23984 0.28982 0.33406 Eigenvalues --- 0.34514 0.34642 0.35099 0.35693 0.36187 Eigenvalues --- 0.36925 0.37295 0.37721 0.43846 0.69605 Eigenvalues --- 0.73604 0.821301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.01024 -0.00273 -0.07456 0.16055 0.16033 R6 R7 R8 R9 R10 1 0.00666 0.07014 -0.08097 0.00726 -0.00639 R11 R12 R13 R14 R15 1 -0.00902 0.46693 -0.00888 0.00779 -0.06929 R16 R17 A1 A2 A3 1 -0.00724 -0.01010 0.02211 -0.03216 -0.10011 A4 A5 A6 A7 A8 1 0.03715 0.08763 -0.11885 0.11354 -0.00243 A9 A10 A11 A12 A13 1 0.06474 -0.05601 0.08378 -0.06082 -0.00665 A14 A15 A16 A17 A18 1 0.04753 0.04757 -0.18701 0.01064 0.02414 A19 A20 A21 A22 A23 1 -0.09500 -0.09053 -0.11762 0.03627 -0.01928 A24 A25 A26 A27 A28 1 0.03948 0.01814 0.10826 0.00867 -0.12854 A29 A30 A31 A32 D1 1 -0.12922 0.02922 0.05530 0.01606 0.04423 D2 D3 D4 D5 D6 1 0.20567 -0.01045 -0.15770 -0.21477 0.00957 D7 D8 D9 D10 D11 1 -0.04750 0.03855 -0.01852 0.01507 -0.01384 D12 D13 D14 D15 D16 1 -0.04392 0.02796 0.01902 -0.00106 -0.08252 D17 D18 D19 D20 D21 1 0.03094 -0.14202 -0.02856 0.02244 0.31704 D22 D23 D24 D25 D26 1 0.09932 -0.08801 0.20659 -0.01113 0.01665 D27 D28 D29 D30 D31 1 -0.00152 0.00977 0.02459 0.00642 0.01771 D32 D33 D34 D35 D36 1 0.03523 0.01706 0.02835 -0.01578 -0.17120 D37 D38 D39 D40 D41 1 0.02571 0.02446 0.16461 -0.10432 0.10870 D42 D43 D44 D45 D46 1 0.24886 -0.02008 -0.09000 0.05016 -0.21878 RFO step: Lambda0=1.848668337D-04 Lambda=-1.22684292D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.02833195 RMS(Int)= 0.00072819 Iteration 2 RMS(Cart)= 0.00067261 RMS(Int)= 0.00033607 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07159 0.00366 0.00000 -0.00155 -0.00151 2.07008 R2 2.07290 -0.00001 0.00000 -0.00005 -0.00005 2.07285 R3 2.59116 0.00440 0.00000 0.00431 0.00417 2.59532 R4 4.20643 0.01516 0.00000 0.11326 0.11329 4.31972 R5 3.98938 0.01416 0.00000 0.15740 0.15742 4.14681 R6 2.08361 0.00001 0.00000 -0.00013 -0.00013 2.08347 R7 2.65185 -0.00108 0.00000 -0.00332 -0.00335 2.64850 R8 2.60858 0.00416 0.00000 0.00158 0.00169 2.61027 R9 2.08084 0.00011 0.00000 0.00066 0.00066 2.08150 R10 2.07798 0.00017 0.00000 0.00038 0.00038 2.07836 R11 2.08322 0.00047 0.00000 -0.00065 -0.00065 2.08257 R12 3.80176 0.01835 0.00000 0.06156 0.06163 3.86339 R13 2.07864 0.00067 0.00000 -0.00184 -0.00184 2.07680 R14 2.06078 0.00325 0.00000 0.00199 0.00176 2.06254 R15 2.60025 0.00446 0.00000 0.00618 0.00622 2.60646 R16 2.08255 0.00048 0.00000 -0.00124 -0.00124 2.08131 R17 2.08108 0.00046 0.00000 -0.00023 -0.00023 2.08085 A1 2.01800 -0.00023 0.00000 0.00241 0.00311 2.02111 A2 2.14187 0.00003 0.00000 -0.01051 -0.01238 2.12948 A3 1.77247 -0.00237 0.00000 0.05885 0.05933 1.83180 A4 2.10680 -0.00036 0.00000 -0.00003 0.00011 2.10692 A5 1.62458 -0.00173 0.00000 -0.04590 -0.04611 1.57847 A6 1.49021 0.00672 0.00000 0.02682 0.02695 1.51717 A7 1.33883 0.00237 0.00000 -0.05593 -0.05611 1.28272 A8 2.08769 0.00073 0.00000 -0.00031 -0.00003 2.08766 A9 2.13322 -0.00161 0.00000 -0.00434 -0.00506 2.12816 A10 2.05594 0.00078 0.00000 0.00284 0.00315 2.05909 A11 2.11958 -0.00039 0.00000 -0.00015 -0.00058 2.11900 A12 2.06220 0.00004 0.00000 0.00004 0.00022 2.06242 A13 2.08989 0.00013 0.00000 -0.00088 -0.00067 2.08922 A14 2.09107 -0.00109 0.00000 0.00070 0.00075 2.09182 A15 2.10954 -0.00014 0.00000 0.00431 0.00414 2.11368 A16 1.69336 0.00673 0.00000 0.01389 0.01402 1.70737 A17 2.01057 -0.00036 0.00000 -0.00994 -0.00993 2.00064 A18 1.79569 -0.00241 0.00000 -0.00622 -0.00626 1.78943 A19 1.57764 -0.00063 0.00000 0.00421 0.00405 1.58170 A20 1.21008 0.00342 0.00000 0.02579 0.02568 1.23575 A21 1.89993 -0.00210 0.00000 0.03623 0.03614 1.93606 A22 1.76369 0.00007 0.00000 -0.01917 -0.01887 1.74482 A23 2.02103 -0.00012 0.00000 -0.00096 -0.00182 2.01921 A24 2.10459 0.00026 0.00000 0.00012 0.00021 2.10481 A25 2.13573 -0.00034 0.00000 -0.00796 -0.00808 2.12765 A26 1.24591 0.00206 0.00000 -0.03677 -0.03711 1.20880 A27 1.90395 -0.00393 0.00000 0.00521 0.00519 1.90913 A28 1.56218 0.00424 0.00000 0.01891 0.01889 1.58107 A29 1.60248 0.00268 0.00000 -0.00340 -0.00338 1.59910 A30 2.08703 -0.00012 0.00000 -0.00140 -0.00163 2.08540 A31 2.08977 -0.00021 0.00000 0.00058 0.00062 2.09039 A32 2.02974 -0.00083 0.00000 -0.00817 -0.00822 2.02151 D1 1.84270 -0.00333 0.00000 -0.02745 -0.02690 1.81579 D2 -1.49219 -0.00665 0.00000 -0.07441 -0.07371 -1.56590 D3 0.11231 -0.00005 0.00000 -0.00611 -0.00571 0.10661 D4 -2.94055 0.00251 0.00000 0.05772 0.05753 -2.88302 D5 0.32446 0.00336 0.00000 0.07502 0.07486 0.39932 D6 -0.00180 -0.00096 0.00000 0.00862 0.00869 0.00689 D7 -3.01998 -0.00010 0.00000 0.02592 0.02602 -2.99396 D8 1.58376 0.00103 0.00000 -0.02897 -0.02903 1.55473 D9 -1.43442 0.00189 0.00000 -0.01166 -0.01170 -1.44613 D10 -0.22470 -0.00032 0.00000 0.00378 0.00357 -0.22113 D11 -2.26567 0.00075 0.00000 0.00340 0.00409 -2.26157 D12 1.91297 0.00091 0.00000 0.00019 0.00133 1.91430 D13 -2.18102 -0.00152 0.00000 0.01202 0.01114 -2.16989 D14 -0.23912 -0.00033 0.00000 0.00680 0.00652 -0.23260 D15 2.03026 -0.00182 0.00000 0.00528 0.00472 2.03498 D16 -0.08144 0.00193 0.00000 0.02399 0.02384 -0.05759 D17 2.89716 0.00034 0.00000 0.01688 0.01676 2.91393 D18 -3.10175 0.00277 0.00000 0.04120 0.04110 -3.06065 D19 -0.12315 0.00118 0.00000 0.03408 0.03402 -0.08913 D20 3.06787 -0.00037 0.00000 -0.02561 -0.02556 3.04230 D21 -0.49129 -0.00483 0.00000 -0.04158 -0.04161 -0.53290 D22 1.16127 -0.00149 0.00000 -0.02741 -0.02745 1.13381 D23 0.09181 0.00125 0.00000 -0.01847 -0.01846 0.07335 D24 2.81584 -0.00321 0.00000 -0.03444 -0.03451 2.78133 D25 -1.81479 0.00013 0.00000 -0.02027 -0.02035 -1.83514 D26 -0.95067 -0.00028 0.00000 0.00379 0.00389 -0.94678 D27 1.16623 0.00049 0.00000 0.01089 0.01098 1.17722 D28 -3.08725 -0.00019 0.00000 0.00328 0.00334 -3.08391 D29 -3.09427 -0.00078 0.00000 0.00000 0.00003 -3.09425 D30 -0.97737 0.00000 0.00000 0.00709 0.00712 -0.97025 D31 1.05233 -0.00069 0.00000 -0.00052 -0.00052 1.05181 D32 1.16440 0.00004 0.00000 0.00992 0.00998 1.17438 D33 -3.00188 0.00082 0.00000 0.01701 0.01708 -2.98481 D34 -0.97218 0.00013 0.00000 0.00940 0.00943 -0.96275 D35 0.12007 -0.00007 0.00000 -0.00680 -0.00658 0.11350 D36 1.43906 0.00291 0.00000 0.03712 0.03707 1.47612 D37 -1.92459 0.00193 0.00000 -0.00686 -0.00672 -1.93131 D38 -0.47783 0.00280 0.00000 0.01964 0.01960 -0.45823 D39 -2.23564 0.00013 0.00000 -0.00648 -0.00646 -2.24210 D40 1.33149 0.00341 0.00000 0.01917 0.01916 1.35065 D41 -1.74154 -0.00122 0.00000 0.00038 0.00036 -1.74118 D42 2.78384 -0.00388 0.00000 -0.02574 -0.02570 2.75814 D43 0.06779 -0.00061 0.00000 -0.00009 -0.00008 0.06771 D44 1.63248 -0.00014 0.00000 0.04661 0.04658 1.67905 D45 -0.12533 -0.00280 0.00000 0.02049 0.02051 -0.10482 D46 -2.84138 0.00048 0.00000 0.04614 0.04613 -2.79525 Item Value Threshold Converged? Maximum Force 0.018349 0.000450 NO RMS Force 0.003588 0.000300 NO Maximum Displacement 0.145119 0.001800 NO RMS Displacement 0.028446 0.001200 NO Predicted change in Energy=-5.480050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477821 -0.434248 -0.158093 2 1 0 1.056181 -1.432916 -0.315787 3 1 0 2.567768 -0.388845 -0.043415 4 6 0 0.747562 0.707596 -0.379678 5 1 0 1.263610 1.679394 -0.449417 6 6 0 -0.653778 0.707450 -0.356973 7 6 0 -1.370690 -0.459305 -0.176152 8 1 0 -1.173366 1.678094 -0.323249 9 1 0 -2.464504 -0.418694 -0.068781 10 1 0 -0.979266 -1.428119 -0.526437 11 6 0 0.625293 -0.896154 1.767862 12 1 0 1.169638 -1.850611 1.745739 13 1 0 1.208225 -0.025972 2.074831 14 6 0 -0.753230 -0.873085 1.728363 15 1 0 -1.291683 0.009970 2.106939 16 1 0 -1.316415 -1.819247 1.738842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095438 0.000000 3 H 1.096903 1.857193 0.000000 4 C 1.373385 2.163589 2.151373 0.000000 5 H 2.144351 3.122076 2.478563 1.102525 0.000000 6 C 2.426261 2.739858 3.417388 1.401524 2.151651 7 C 2.848679 2.618610 3.941324 2.426947 3.404151 8 H 3.393827 3.827443 4.283296 2.152908 2.440240 9 H 3.943368 3.672177 5.032425 3.417975 4.294845 10 H 2.675955 2.046324 3.727580 2.750410 3.833154 11 C 2.156262 2.194395 2.703941 2.683075 3.457922 12 H 2.392830 2.106473 2.700481 3.352606 4.157941 13 H 2.285897 2.778068 2.543030 2.602873 3.046829 14 C 2.954468 2.786741 3.795091 3.032287 3.914782 15 H 3.605253 3.669330 4.436038 3.290663 3.981388 16 H 3.650252 3.162271 4.506591 3.890123 4.866774 6 7 8 9 10 6 C 0.000000 7 C 1.381295 0.000000 8 H 1.101480 2.151522 0.000000 9 H 2.151739 1.099821 2.475543 0.000000 10 H 2.166868 1.102050 3.118898 1.853192 0.000000 11 C 2.953387 2.820280 3.772886 3.626027 2.849808 12 H 3.780201 3.476013 4.714036 4.306955 3.155800 13 H 3.149387 3.450436 3.785050 4.270626 3.676647 14 C 2.618513 2.044419 3.300627 2.522827 2.333084 15 H 2.638989 2.332159 2.949991 2.508589 3.016682 16 H 3.348989 2.349381 4.062521 2.558741 2.323389 11 12 13 14 15 11 C 0.000000 12 H 1.098995 0.000000 13 H 1.091447 1.854480 0.000000 14 C 1.379282 2.157147 2.164474 0.000000 15 H 2.147284 3.106498 2.500372 1.101379 0.000000 16 H 2.150156 2.486261 3.114888 1.101140 1.866049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172009 -0.962344 0.501990 2 1 0 -0.546110 -0.904174 1.399124 3 1 0 -1.765244 -1.878444 0.392310 4 6 0 -1.429680 0.137944 -0.278497 5 1 0 -2.245978 0.101759 -1.018707 6 6 0 -0.584625 1.256022 -0.285777 7 6 0 0.516000 1.331934 0.545389 8 1 0 -0.719745 2.004742 -1.082282 9 1 0 1.214179 2.176748 0.453513 10 1 0 0.521113 0.836903 1.529987 11 6 0 0.801922 -1.351628 -0.273589 12 1 0 0.922136 -2.120010 0.502895 13 1 0 0.238687 -1.656181 -1.157484 14 6 0 1.582045 -0.214218 -0.262455 15 1 0 1.723440 0.355286 -1.194500 16 1 0 2.375606 -0.102880 0.492777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992350 3.9575187 2.5032668 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 125.8943145386 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= 106.014508 Diff= 0.102D+03 RMSDP= 0.243D+00. It= 2 PL= 0.586D-01 DiagD=T ESCF= 21.812511 Diff=-0.842D+02 RMSDP= 0.480D-01. It= 3 PL= 0.369D-01 DiagD=F ESCF= 6.598371 Diff=-0.152D+02 RMSDP= 0.422D-01. It= 4 PL= 0.107D-01 DiagD=F ESCF= -0.491192 Diff=-0.709D+01 RMSDP= 0.669D-02. It= 5 PL= 0.449D-02 DiagD=F ESCF= 3.236384 Diff= 0.373D+01 RMSDP= 0.321D-02. It= 6 PL= 0.143D-02 DiagD=F ESCF= 3.181019 Diff=-0.554D-01 RMSDP= 0.199D-02. It= 7 PL= 0.929D-03 DiagD=F ESCF= 3.164598 Diff=-0.164D-01 RMSDP= 0.789D-03. It= 8 PL= 0.475D-03 DiagD=F ESCF= 3.165817 Diff= 0.122D-02 RMSDP= 0.546D-03. 3-point extrapolation. It= 9 PL= 0.365D-03 DiagD=F ESCF= 3.164432 Diff=-0.138D-02 RMSDP= 0.131D-02. It= 10 PL= 0.167D-02 DiagD=F ESCF= 3.163511 Diff=-0.921D-03 RMSDP= 0.563D-03. It= 11 PL= 0.577D-03 DiagD=F ESCF= 3.165334 Diff= 0.182D-02 RMSDP= 0.507D-03. It= 12 PL= 0.341D-03 DiagD=F ESCF= 3.164171 Diff=-0.116D-02 RMSDP= 0.110D-02. It= 13 PL= 0.194D-03 DiagD=F ESCF= 3.160599 Diff=-0.357D-02 RMSDP= 0.140D-03. It= 14 PL= 0.901D-04 DiagD=F ESCF= 3.162830 Diff= 0.223D-02 RMSDP= 0.535D-04. It= 15 PL= 0.349D-04 DiagD=F ESCF= 3.162815 Diff=-0.146D-04 RMSDP= 0.581D-04. It= 16 PL= 0.204D-04 DiagD=F ESCF= 3.162803 Diff=-0.127D-04 RMSDP= 0.191D-04. It= 17 PL= 0.128D-04 DiagD=F ESCF= 3.162805 Diff= 0.259D-05 RMSDP= 0.131D-04. 3-point extrapolation. It= 18 PL= 0.101D-04 DiagD=F ESCF= 3.162805 Diff=-0.793D-06 RMSDP= 0.348D-04. It= 19 PL= 0.477D-04 DiagD=F ESCF= 3.162804 Diff=-0.427D-06 RMSDP= 0.132D-04. It= 20 PL= 0.148D-04 DiagD=F ESCF= 3.162805 Diff= 0.868D-06 RMSDP= 0.118D-04. It= 21 PL= 0.919D-05 DiagD=F ESCF= 3.162804 Diff=-0.631D-06 RMSDP= 0.267D-04. It= 22 PL= 0.452D-05 DiagD=F ESCF= 3.162802 Diff=-0.207D-05 RMSDP= 0.302D-05. It= 23 PL= 0.193D-05 DiagD=F ESCF= 3.162804 Diff= 0.135D-05 RMSDP= 0.107D-05. It= 24 PL= 0.856D-06 DiagD=F ESCF= 3.162804 Diff=-0.589D-08 RMSDP= 0.988D-06. It= 25 PL= 0.326D-06 DiagD=F ESCF= 3.162804 Diff=-0.382D-08 RMSDP= 0.346D-06. It= 26 PL= 0.207D-06 DiagD=F ESCF= 3.162804 Diff= 0.570D-09 RMSDP= 0.244D-06. 3-point extrapolation. It= 27 PL= 0.174D-06 DiagD=F ESCF= 3.162804 Diff=-0.293D-09 RMSDP= 0.515D-06. It= 28 PL= 0.748D-06 DiagD=F ESCF= 3.162804 Diff=-0.237D-09 RMSDP= 0.263D-06. It= 29 PL= 0.277D-06 DiagD=F ESCF= 3.162804 Diff= 0.457D-09 RMSDP= 0.235D-06. It= 30 PL= 0.183D-06 DiagD=F ESCF= 3.162804 Diff=-0.229D-09 RMSDP= 0.532D-06. It= 31 PL= 0.830D-07 DiagD=F ESCF= 3.162804 Diff=-0.832D-09 RMSDP= 0.612D-07. Energy= 0.116233168035 NIter= 32. Dipole moment= 0.176674 -0.094407 0.063919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002234792 0.002193091 -0.005439879 2 1 0.002499153 -0.003781056 -0.010983971 3 1 -0.000116212 -0.000368059 0.001344950 4 6 0.001466572 0.002816989 -0.003926914 5 1 0.000046983 -0.000021205 0.000527907 6 6 -0.001311418 0.000118877 -0.003951348 7 6 -0.000496749 0.002886043 -0.006482584 8 1 -0.000158739 -0.000050226 -0.001320269 9 1 0.000135620 -0.000151553 0.000875763 10 1 -0.000958252 0.000085790 -0.001579720 11 6 -0.001637781 -0.004014422 0.006835759 12 1 -0.000397320 -0.001098585 0.003539351 13 1 0.000493010 0.003061286 0.008776142 14 6 0.003335169 -0.000535030 0.007874352 15 1 -0.000496501 -0.001167131 0.002504626 16 1 -0.000168744 0.000025191 0.001405836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010983971 RMS 0.003328019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012152789 RMS 0.002221348 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 --- -0.01174 0.00731 0.01003 0.01128 0.01394 Eigenvalues --- 0.01755 0.01968 0.02085 0.02335 0.02437 Eigenvalues --- 0.03023 0.03519 0.03717 0.04599 0.05048 Eigenvalues --- 0.05169 0.05349 0.06273 0.06613 0.07072 Eigenvalues --- 0.07294 0.08326 0.10068 0.11814 0.11997 Eigenvalues --- 0.12829 0.14789 0.23452 0.28828 0.33257 Eigenvalues --- 0.34507 0.34636 0.35096 0.35685 0.36146 Eigenvalues --- 0.36892 0.37290 0.37715 0.43824 0.69504 Eigenvalues --- 0.73472 0.821291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.01459 -0.00320 -0.07258 0.21362 0.25125 R6 R7 R8 R9 R10 1 0.00640 0.06605 -0.08168 0.00804 -0.00573 R11 R12 R13 R14 R15 1 -0.01004 0.50479 -0.00920 0.00562 -0.06490 R16 R17 A1 A2 A3 1 -0.00853 -0.01034 0.03197 -0.04530 -0.04413 A4 A5 A6 A7 A8 1 0.03929 0.04849 -0.10230 0.05942 -0.00078 A9 A10 A11 A12 A13 1 0.05993 -0.05400 0.08875 -0.06238 -0.00800 A14 A15 A16 A17 A18 1 0.04664 0.06706 -0.18931 0.00145 0.02688 A19 A20 A21 A22 A23 1 -0.10823 -0.08308 -0.07983 0.01532 -0.02090 A24 A25 A26 A27 A28 1 0.03847 0.02177 0.07206 0.01310 -0.13301 A29 A30 A31 A32 D1 1 -0.14143 0.03749 0.05742 0.01607 0.02505 D2 D3 D4 D5 D6 1 0.15051 -0.01882 -0.11534 -0.15441 0.01440 D7 D8 D9 D10 D11 1 -0.02467 0.00732 -0.03175 0.02870 -0.01306 D12 D13 D14 D15 D16 1 -0.05196 0.06277 0.03503 0.02726 -0.07141 D17 D18 D19 D20 D21 1 0.05089 -0.11380 0.00850 0.00544 0.31344 D22 D23 D24 D25 D26 1 0.08117 -0.11371 0.19429 -0.03798 0.02097 D27 D28 D29 D30 D31 1 0.00879 0.01647 0.02988 0.01770 0.02539 D32 D33 D34 D35 D36 1 0.05241 0.04024 0.04792 -0.02440 -0.15853 D37 D38 D39 D40 D41 1 0.00943 0.03290 0.17196 -0.10717 0.12046 D42 D43 D44 D45 D46 1 0.25952 -0.01961 -0.04662 0.09244 -0.18669 RFO step: Lambda0=1.637243177D-03 Lambda=-6.71746000D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.02816581 RMS(Int)= 0.00083393 Iteration 2 RMS(Cart)= 0.00068768 RMS(Int)= 0.00051799 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00051799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07008 0.00300 0.00000 0.00568 0.00595 2.07602 R2 2.07285 0.00001 0.00000 0.00141 0.00141 2.07426 R3 2.59532 0.00195 0.00000 0.01521 0.01555 2.61087 R4 4.31972 0.00955 0.00000 0.04272 0.04279 4.36251 R5 4.14681 0.00928 0.00000 0.07184 0.07175 4.21856 R6 2.08347 -0.00003 0.00000 -0.00153 -0.00153 2.08194 R7 2.64850 0.00056 0.00000 -0.00866 -0.00825 2.64024 R8 2.61027 0.00074 0.00000 0.01234 0.01241 2.62268 R9 2.08150 -0.00001 0.00000 -0.00144 -0.00144 2.08005 R10 2.07836 -0.00005 0.00000 0.00056 0.00056 2.07892 R11 2.08257 0.00009 0.00000 0.00100 0.00100 2.08357 R12 3.86339 0.01215 0.00000 -0.03277 -0.03299 3.83040 R13 2.07680 0.00069 0.00000 0.00171 0.00171 2.07851 R14 2.06254 0.00272 0.00000 0.00304 0.00268 2.06522 R15 2.60646 -0.00043 0.00000 0.00962 0.00920 2.61567 R16 2.08131 0.00017 0.00000 0.00015 0.00015 2.08145 R17 2.08085 0.00008 0.00000 0.00148 0.00148 2.08234 A1 2.02111 -0.00033 0.00000 -0.01124 -0.01037 2.01074 A2 2.12948 0.00014 0.00000 0.00773 0.00520 2.13468 A3 1.83180 -0.00117 0.00000 0.05514 0.05509 1.88689 A4 2.10692 -0.00023 0.00000 -0.00817 -0.00792 2.09900 A5 1.57847 -0.00113 0.00000 -0.04889 -0.04879 1.52968 A6 1.51717 0.00386 0.00000 0.03903 0.03834 1.55551 A7 1.28272 0.00114 0.00000 -0.05649 -0.05632 1.22641 A8 2.08766 0.00064 0.00000 0.00048 0.00051 2.08817 A9 2.12816 -0.00125 0.00000 -0.01335 -0.01364 2.11452 A10 2.05909 0.00053 0.00000 0.01024 0.01032 2.06941 A11 2.11900 -0.00028 0.00000 -0.01854 -0.01923 2.09977 A12 2.06242 0.00008 0.00000 0.01127 0.01141 2.07384 A13 2.08922 0.00004 0.00000 0.00243 0.00252 2.09174 A14 2.09182 -0.00070 0.00000 -0.00393 -0.00377 2.08806 A15 2.11368 -0.00003 0.00000 -0.01562 -0.01716 2.09653 A16 1.70737 0.00398 0.00000 0.04650 0.04657 1.75395 A17 2.00064 0.00005 0.00000 -0.00214 -0.00238 1.99826 A18 1.78943 -0.00148 0.00000 -0.01725 -0.01750 1.77193 A19 1.58170 -0.00104 0.00000 0.02055 0.02121 1.60290 A20 1.23575 0.00173 0.00000 0.03511 0.03490 1.27065 A21 1.93606 -0.00114 0.00000 0.04258 0.04255 1.97861 A22 1.74482 0.00039 0.00000 -0.00854 -0.00790 1.73692 A23 2.01921 0.00009 0.00000 0.00493 0.00337 2.02258 A24 2.10481 0.00024 0.00000 -0.00946 -0.00962 2.09519 A25 2.12765 -0.00050 0.00000 -0.01342 -0.01437 2.11328 A26 1.20880 0.00112 0.00000 -0.04310 -0.04327 1.16553 A27 1.90913 -0.00207 0.00000 -0.00003 -0.00032 1.90881 A28 1.58107 0.00190 0.00000 0.03111 0.03136 1.61243 A29 1.59910 0.00137 0.00000 0.01932 0.01944 1.61854 A30 2.08540 0.00025 0.00000 -0.00418 -0.00488 2.08051 A31 2.09039 -0.00020 0.00000 -0.00733 -0.00721 2.08318 A32 2.02151 -0.00055 0.00000 -0.01054 -0.01131 2.01021 D1 1.81579 -0.00199 0.00000 -0.02732 -0.02759 1.78820 D2 -1.56590 -0.00396 0.00000 -0.08229 -0.08276 -1.64866 D3 0.10661 0.00005 0.00000 0.00425 0.00445 0.11106 D4 -2.88302 0.00154 0.00000 0.06370 0.06388 -2.81914 D5 0.39932 0.00214 0.00000 0.08508 0.08488 0.48419 D6 0.00689 -0.00053 0.00000 0.00581 0.00581 0.01270 D7 -2.99396 0.00006 0.00000 0.02719 0.02680 -2.96716 D8 1.55473 0.00046 0.00000 -0.02735 -0.02778 1.52694 D9 -1.44613 0.00106 0.00000 -0.00597 -0.00679 -1.45291 D10 -0.22113 -0.00030 0.00000 -0.01240 -0.01288 -0.23401 D11 -2.26157 0.00056 0.00000 0.00623 0.00671 -2.25486 D12 1.91430 0.00082 0.00000 0.01248 0.01374 1.92804 D13 -2.16989 -0.00113 0.00000 -0.01723 -0.01842 -2.18831 D14 -0.23260 -0.00030 0.00000 -0.01177 -0.01223 -0.24483 D15 2.03498 -0.00128 0.00000 -0.01005 -0.01103 2.02395 D16 -0.05759 0.00123 0.00000 0.03541 0.03544 -0.02215 D17 2.91393 0.00015 0.00000 0.00318 0.00341 2.91734 D18 -3.06065 0.00180 0.00000 0.05717 0.05695 -3.00371 D19 -0.08913 0.00073 0.00000 0.02494 0.02492 -0.06421 D20 3.04230 -0.00080 0.00000 -0.03401 -0.03370 3.00860 D21 -0.53290 -0.00261 0.00000 -0.09248 -0.09182 -0.62472 D22 1.13381 -0.00139 0.00000 -0.04240 -0.04201 1.09180 D23 0.07335 0.00028 0.00000 -0.00210 -0.00216 0.07118 D24 2.78133 -0.00152 0.00000 -0.06056 -0.06028 2.72105 D25 -1.83514 -0.00030 0.00000 -0.01049 -0.01047 -1.84562 D26 -0.94678 -0.00032 0.00000 -0.00034 -0.00001 -0.94679 D27 1.17722 0.00028 0.00000 0.00819 0.00809 1.18531 D28 -3.08391 -0.00016 0.00000 -0.00074 -0.00061 -3.08452 D29 -3.09425 -0.00052 0.00000 -0.00729 -0.00693 -3.10117 D30 -0.97025 0.00008 0.00000 0.00123 0.00118 -0.96908 D31 1.05181 -0.00037 0.00000 -0.00770 -0.00753 1.04428 D32 1.17438 -0.00014 0.00000 -0.00821 -0.00750 1.16688 D33 -2.98481 0.00046 0.00000 0.00031 0.00060 -2.98421 D34 -0.96275 0.00002 0.00000 -0.00862 -0.00811 -0.97086 D35 0.11350 0.00005 0.00000 0.00480 0.00493 0.11842 D36 1.47612 0.00159 0.00000 0.06399 0.06420 1.54033 D37 -1.93131 0.00091 0.00000 -0.01137 -0.01123 -1.94254 D38 -0.45823 0.00137 0.00000 0.00463 0.00469 -0.45354 D39 -2.24210 0.00023 0.00000 -0.03210 -0.03185 -2.27395 D40 1.35065 0.00160 0.00000 0.02521 0.02524 1.37589 D41 -1.74118 -0.00086 0.00000 -0.03126 -0.03117 -1.77235 D42 2.75814 -0.00200 0.00000 -0.06799 -0.06771 2.69043 D43 0.06771 -0.00063 0.00000 -0.01068 -0.01062 0.05709 D44 1.67905 -0.00012 0.00000 0.04563 0.04547 1.72453 D45 -0.10482 -0.00126 0.00000 0.00891 0.00893 -0.09588 D46 -2.79525 0.00011 0.00000 0.06622 0.06602 -2.72923 Item Value Threshold Converged? Maximum Force 0.012153 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.123990 0.001800 NO RMS Displacement 0.028191 0.001200 NO Predicted change in Energy=-2.131077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454099 -0.433535 -0.147427 2 1 0 1.053090 -1.432331 -0.367624 3 1 0 2.539823 -0.389480 0.007804 4 6 0 0.739517 0.721453 -0.400876 5 1 0 1.266981 1.686979 -0.458484 6 6 0 -0.657632 0.722600 -0.396583 7 6 0 -1.358253 -0.452114 -0.161344 8 1 0 -1.187464 1.687377 -0.388862 9 1 0 -2.450598 -0.418096 -0.035297 10 1 0 -0.971602 -1.412429 -0.540791 11 6 0 0.637244 -0.905768 1.761520 12 1 0 1.167410 -1.869458 1.762441 13 1 0 1.210792 -0.045353 2.115198 14 6 0 -0.746074 -0.875848 1.723931 15 1 0 -1.276337 -0.005214 2.141089 16 1 0 -1.307831 -1.823473 1.749899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098585 0.000000 3 H 1.097650 1.854416 0.000000 4 C 1.381615 2.176745 2.154598 0.000000 5 H 2.151359 3.127954 2.479765 1.101715 0.000000 6 C 2.420358 2.751569 3.409394 1.397156 2.153600 7 C 2.812448 2.611121 3.902248 2.415632 3.399392 8 H 3.396235 3.840978 4.285248 2.155554 2.455432 9 H 3.906337 3.662641 4.990689 3.407206 4.293113 10 H 2.645183 2.032181 3.698309 2.738787 3.824180 11 C 2.129397 2.232364 2.638538 2.708184 3.470925 12 H 2.406587 2.177459 2.674436 3.402331 4.194123 13 H 2.308539 2.848329 2.515126 2.672212 3.102896 14 C 2.922050 2.814473 3.738819 3.045186 3.922168 15 H 3.588321 3.708980 4.388810 3.324651 4.011205 16 H 3.627675 3.195440 4.460456 3.910769 4.881586 6 7 8 9 10 6 C 0.000000 7 C 1.387862 0.000000 8 H 1.100717 2.158323 0.000000 9 H 2.155561 1.100119 2.480631 0.000000 10 H 2.162804 1.102580 3.111025 1.852472 0.000000 11 C 2.997614 2.808063 3.831201 3.605710 2.854072 12 H 3.835482 3.476893 4.777511 4.292819 3.176338 13 H 3.223321 3.456601 3.876119 4.262551 3.699461 14 C 2.656960 2.026962 3.350946 2.491951 2.338321 15 H 2.711510 2.346834 3.045228 2.507193 3.043945 16 H 3.393026 2.352874 4.112767 2.543212 2.351440 11 12 13 14 15 11 C 0.000000 12 H 1.099898 0.000000 13 H 1.092867 1.858408 0.000000 14 C 1.384152 2.156423 2.161512 0.000000 15 H 2.148689 3.096883 2.487588 1.101456 0.000000 16 H 2.150729 2.475699 3.104612 1.101924 1.860131 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 -0.885685 -1.198218 0.495790 2 1 0 -0.343464 -0.993118 1.428967 3 1 0 -1.211177 -2.238068 0.363118 4 6 0 -1.437299 -0.192314 -0.274105 5 1 0 -2.215291 -0.437338 -1.014692 6 6 0 -0.899309 1.097107 -0.271952 7 6 0 0.192079 1.399299 0.530365 8 1 0 -1.223321 1.808572 -1.046815 9 1 0 0.685247 2.377753 0.432013 10 1 0 0.293280 0.934341 1.524978 11 6 0 1.101500 -1.135028 -0.266730 12 1 0 1.431182 -1.849180 0.502082 13 1 0 0.668400 -1.572340 -1.169804 14 6 0 1.587291 0.161068 -0.262571 15 1 0 1.618573 0.726323 -1.207407 16 1 0 2.345114 0.451568 0.482782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430069 3.9258810 2.4939513 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 125.7475787361 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= 10.286553 Diff= 0.595D+01 RMSDP= 0.243D+00. It= 2 PL= 0.502D-01 DiagD=T ESCF= 3.792187 Diff=-0.649D+01 RMSDP= 0.823D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.200240 Diff=-0.592D+00 RMSDP= 0.468D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 3.068242 Diff=-0.132D+00 RMSDP= 0.100D-02. It= 5 PL= 0.812D-03 DiagD=F ESCF= 3.094144 Diff= 0.259D-01 RMSDP= 0.566D-03. It= 6 PL= 0.437D-03 DiagD=F ESCF= 3.092254 Diff=-0.189D-02 RMSDP= 0.672D-03. It= 7 PL= 0.125D-03 DiagD=F ESCF= 3.090475 Diff=-0.178D-02 RMSDP= 0.144D-03. It= 8 PL= 0.914D-04 DiagD=F ESCF= 3.091122 Diff= 0.647D-03 RMSDP= 0.107D-03. 3-point extrapolation. It= 9 PL= 0.713D-04 DiagD=F ESCF= 3.091064 Diff=-0.575D-04 RMSDP= 0.289D-03. It= 10 PL= 0.300D-03 DiagD=F ESCF= 3.091041 Diff=-0.234D-04 RMSDP= 0.123D-03. It= 11 PL= 0.840D-04 DiagD=F ESCF= 3.091088 Diff= 0.473D-04 RMSDP= 0.931D-04. It= 12 PL= 0.635D-04 DiagD=F ESCF= 3.091045 Diff=-0.431D-04 RMSDP= 0.271D-03. It= 13 PL= 0.772D-05 DiagD=F ESCF= 3.090834 Diff=-0.211D-03 RMSDP= 0.570D-05. It= 14 PL= 0.495D-05 DiagD=F ESCF= 3.090987 Diff= 0.153D-03 RMSDP= 0.426D-05. It= 15 PL= 0.269D-05 DiagD=F ESCF= 3.090987 Diff=-0.936D-07 RMSDP= 0.709D-05. It= 16 PL= 0.111D-05 DiagD=F ESCF= 3.090987 Diff=-0.172D-06 RMSDP= 0.134D-05. It= 17 PL= 0.749D-06 DiagD=F ESCF= 3.090987 Diff= 0.738D-07 RMSDP= 0.101D-05. 3-point extrapolation. It= 18 PL= 0.578D-06 DiagD=F ESCF= 3.090987 Diff=-0.506D-08 RMSDP= 0.310D-05. It= 19 PL= 0.264D-05 DiagD=F ESCF= 3.090987 Diff=-0.158D-08 RMSDP= 0.113D-05. It= 20 PL= 0.653D-06 DiagD=F ESCF= 3.090987 Diff= 0.329D-08 RMSDP= 0.856D-06. It= 21 PL= 0.498D-06 DiagD=F ESCF= 3.090987 Diff=-0.364D-08 RMSDP= 0.256D-05. It= 22 PL= 0.557D-07 DiagD=F ESCF= 3.090987 Diff=-0.187D-07 RMSDP= 0.357D-07. Energy= 0.113593896410 NIter= 23. Dipole moment= 0.223776 -0.072532 0.040264 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002844583 -0.003804043 0.005167404 2 1 0.002327365 -0.000917316 -0.009707219 3 1 -0.000048075 -0.000084615 0.000415162 4 6 -0.005122376 0.002897392 -0.002381119 5 1 0.000119473 -0.000105635 -0.000297602 6 6 0.006694197 0.002306125 0.000526846 7 6 -0.001383639 -0.003483100 0.003984145 8 1 -0.000121883 -0.000065333 -0.001953174 9 1 -0.000114866 0.000146030 -0.000045525 10 1 -0.001319248 -0.000374207 -0.001352890 11 6 0.008850112 -0.000073267 -0.003315680 12 1 -0.000110076 -0.000172450 0.002364652 13 1 0.000706411 0.002156598 0.007809633 14 6 -0.007348775 0.002235942 -0.004360589 15 1 -0.000311316 -0.000518830 0.001907995 16 1 0.000027280 -0.000143291 0.001237960 ------------------------------------------------------------------- Cartesian Forces: Max 0.009707219 RMS 0.003300686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007583012 RMS 0.001456777 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 --- -0.04007 0.00637 0.00897 0.01131 0.01406 Eigenvalues --- 0.01734 0.01915 0.01978 0.02299 0.02619 Eigenvalues --- 0.03167 0.03553 0.03658 0.04708 0.05033 Eigenvalues --- 0.05170 0.05327 0.06252 0.06569 0.06970 Eigenvalues --- 0.07591 0.08318 0.10140 0.11717 0.11930 Eigenvalues --- 0.12769 0.14719 0.24024 0.28635 0.33250 Eigenvalues --- 0.34503 0.34622 0.35092 0.35680 0.36142 Eigenvalues --- 0.36878 0.37283 0.37711 0.43717 0.69370 Eigenvalues --- 0.73231 0.820181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00515 -0.00236 -0.08764 0.11694 0.09047 R6 R7 R8 R9 R10 1 0.00507 0.09535 -0.09009 0.00414 -0.00590 R11 R12 R13 R14 R15 1 -0.00980 0.45865 -0.00557 0.00231 -0.09174 R16 R17 A1 A2 A3 1 -0.00878 -0.00864 0.01332 0.00324 -0.16248 A4 A5 A6 A7 A8 1 0.03958 0.09137 -0.10343 0.17053 0.00283 A9 A10 A11 A12 A13 1 0.06108 -0.05725 0.07090 -0.05644 -0.00046 A14 A15 A16 A17 A18 1 0.04748 0.04051 -0.14946 0.01935 -0.00189 A19 A20 A21 A22 A23 1 -0.07309 -0.07851 -0.16192 0.04153 -0.00060 A24 A25 A26 A27 A28 1 0.03564 0.03339 0.15760 -0.00343 -0.12704 A29 A30 A31 A32 D1 1 -0.09776 0.04142 0.04876 0.01878 0.01794 D2 D3 D4 D5 D6 1 0.23310 -0.01128 -0.21149 -0.25433 0.00952 D7 D8 D9 D10 D11 1 -0.03331 0.05294 0.01011 0.02079 -0.00642 D12 D13 D14 D15 D16 1 -0.04810 0.02416 0.02305 -0.00059 -0.07549 D17 D18 D19 D20 D21 1 0.00260 -0.12315 -0.04507 0.01520 0.26628 D22 D23 D24 D25 D26 1 0.09879 -0.05733 0.19375 0.02626 0.00220 D27 D28 D29 D30 D31 1 -0.00949 -0.00659 0.00634 -0.00535 -0.00245 D32 D33 D34 D35 D36 1 0.00430 -0.00739 -0.00449 -0.01523 -0.17623 D37 D38 D39 D40 D41 1 0.04660 0.02025 0.16067 -0.07993 0.08709 D42 D43 D44 D45 D46 1 0.22751 -0.01309 -0.13792 0.00250 -0.23810 RFO step: Lambda0=1.373984228D-03 Lambda=-3.06719842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.02522209 RMS(Int)= 0.00077393 Iteration 2 RMS(Cart)= 0.00076873 RMS(Int)= 0.00041649 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00041649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07602 0.00005 0.00000 -0.00404 -0.00392 2.07211 R2 2.07426 0.00001 0.00000 -0.00120 -0.00120 2.07305 R3 2.61087 0.00320 0.00000 -0.00802 -0.00792 2.60295 R4 4.36251 0.00289 0.00000 0.08908 0.08912 4.45163 R5 4.21856 0.00372 0.00000 0.12421 0.12388 4.34244 R6 2.08194 -0.00002 0.00000 0.00106 0.00106 2.08300 R7 2.64024 -0.00369 0.00000 0.00080 0.00105 2.64129 R8 2.62268 0.00390 0.00000 -0.01358 -0.01344 2.60924 R9 2.08005 -0.00001 0.00000 0.00293 0.00293 2.08298 R10 2.07892 0.00011 0.00000 -0.00059 -0.00059 2.07833 R11 2.08357 0.00033 0.00000 -0.00282 -0.00282 2.08075 R12 3.83040 -0.00117 0.00000 0.12674 0.12693 3.95733 R13 2.07851 0.00010 0.00000 -0.00183 -0.00183 2.07667 R14 2.06522 0.00194 0.00000 0.00327 0.00306 2.06828 R15 2.61567 0.00758 0.00000 -0.00185 -0.00208 2.61358 R16 2.08145 0.00046 0.00000 -0.00214 -0.00214 2.07931 R17 2.08234 0.00014 0.00000 -0.00254 -0.00254 2.07980 A1 2.01074 -0.00019 0.00000 0.01541 0.01519 2.02594 A2 2.13468 -0.00066 0.00000 -0.02932 -0.02977 2.10491 A3 1.88689 0.00291 0.00000 0.04786 0.04810 1.93499 A4 2.09900 0.00016 0.00000 0.00458 0.00460 2.10359 A5 1.52968 -0.00105 0.00000 -0.00797 -0.00856 1.52112 A6 1.55551 0.00048 0.00000 -0.00639 -0.00559 1.54992 A7 1.22641 -0.00245 0.00000 -0.04165 -0.04190 1.18451 A8 2.08817 -0.00027 0.00000 0.00038 0.00046 2.08863 A9 2.11452 0.00057 0.00000 0.00561 0.00552 2.12004 A10 2.06941 -0.00030 0.00000 -0.00582 -0.00579 2.06362 A11 2.09977 0.00100 0.00000 0.02475 0.02441 2.12418 A12 2.07384 -0.00058 0.00000 -0.01225 -0.01244 2.06140 A13 2.09174 -0.00038 0.00000 -0.00511 -0.00538 2.08636 A14 2.08806 0.00015 0.00000 0.00230 0.00200 2.09006 A15 2.09653 -0.00014 0.00000 0.03697 0.03474 2.13126 A16 1.75395 -0.00020 0.00000 -0.04588 -0.04501 1.70894 A17 1.99826 -0.00041 0.00000 -0.00656 -0.00695 1.99131 A18 1.77193 0.00048 0.00000 0.02152 0.02116 1.79310 A19 1.60290 0.00055 0.00000 -0.04319 -0.04197 1.56094 A20 1.27065 0.00100 0.00000 -0.00729 -0.00709 1.26356 A21 1.97861 0.00172 0.00000 0.02578 0.02582 2.00443 A22 1.73692 -0.00054 0.00000 -0.01509 -0.01509 1.72183 A23 2.02258 -0.00001 0.00000 -0.01097 -0.01081 2.01176 A24 2.09519 0.00058 0.00000 0.00682 0.00698 2.10216 A25 2.11328 -0.00117 0.00000 0.00285 0.00257 2.11585 A26 1.16553 -0.00217 0.00000 -0.02732 -0.02760 1.13793 A27 1.90881 0.00011 0.00000 0.00897 0.00912 1.91793 A28 1.61243 0.00141 0.00000 -0.02660 -0.02652 1.58591 A29 1.61854 -0.00016 0.00000 -0.03789 -0.03787 1.58068 A30 2.08051 -0.00067 0.00000 0.01015 0.00973 2.09025 A31 2.08318 0.00022 0.00000 0.01028 0.01015 2.09333 A32 2.01021 -0.00021 0.00000 0.00588 0.00478 2.01499 D1 1.78820 0.00026 0.00000 0.01087 0.01163 1.79983 D2 -1.64866 -0.00229 0.00000 -0.02239 -0.02171 -1.67037 D3 0.11106 0.00008 0.00000 -0.00999 -0.00977 0.10128 D4 -2.81914 0.00278 0.00000 0.03303 0.03315 -2.78598 D5 0.48419 0.00281 0.00000 0.03232 0.03228 0.51647 D6 0.01270 0.00004 0.00000 -0.00050 -0.00030 0.01240 D7 -2.96716 0.00007 0.00000 -0.00121 -0.00117 -2.96833 D8 1.52694 -0.00090 0.00000 -0.01370 -0.01378 1.51317 D9 -1.45291 -0.00088 0.00000 -0.01441 -0.01465 -1.46756 D10 -0.23401 -0.00016 0.00000 0.01548 0.01565 -0.21836 D11 -2.25486 0.00007 0.00000 -0.00347 -0.00339 -2.25824 D12 1.92804 -0.00011 0.00000 -0.00875 -0.00875 1.91929 D13 -2.18831 -0.00010 0.00000 0.03760 0.03762 -2.15069 D14 -0.24483 -0.00005 0.00000 0.01881 0.01882 -0.22601 D15 2.02395 -0.00088 0.00000 0.02668 0.02630 2.05026 D16 -0.02215 0.00055 0.00000 -0.01761 -0.01735 -0.03950 D17 2.91734 0.00072 0.00000 0.02304 0.02335 2.94069 D18 -3.00371 0.00057 0.00000 -0.01886 -0.01875 -3.02246 D19 -0.06421 0.00075 0.00000 0.02179 0.02194 -0.04227 D20 3.00860 -0.00006 0.00000 -0.00064 -0.00042 3.00819 D21 -0.62472 -0.00107 0.00000 0.07240 0.07323 -0.55149 D22 1.09180 -0.00058 0.00000 0.00302 0.00308 1.09488 D23 0.07118 -0.00022 0.00000 -0.04093 -0.04093 0.03025 D24 2.72105 -0.00123 0.00000 0.03211 0.03271 2.75376 D25 -1.84562 -0.00073 0.00000 -0.03727 -0.03744 -1.88306 D26 -0.94679 0.00059 0.00000 0.01647 0.01621 -0.93057 D27 1.18531 0.00051 0.00000 0.01826 0.01755 1.20286 D28 -3.08452 0.00039 0.00000 0.01963 0.01943 -3.06509 D29 -3.10117 0.00032 0.00000 0.02314 0.02333 -3.07785 D30 -0.96908 0.00024 0.00000 0.02492 0.02466 -0.94442 D31 1.04428 0.00012 0.00000 0.02629 0.02654 1.07082 D32 1.16688 0.00055 0.00000 0.03745 0.03827 1.20515 D33 -2.98421 0.00046 0.00000 0.03923 0.03960 -2.94461 D34 -0.97086 0.00035 0.00000 0.04060 0.04148 -0.92937 D35 0.11842 -0.00005 0.00000 -0.01200 -0.01178 0.10664 D36 1.54033 0.00185 0.00000 -0.01353 -0.01346 1.52687 D37 -1.94254 0.00011 0.00000 -0.01642 -0.01617 -1.95871 D38 -0.45354 0.00080 0.00000 0.00909 0.00915 -0.44439 D39 -2.27395 -0.00070 0.00000 0.03129 0.03143 -2.24253 D40 1.37589 0.00079 0.00000 -0.02719 -0.02717 1.34872 D41 -1.77235 -0.00007 0.00000 0.02571 0.02576 -1.74659 D42 2.69043 -0.00157 0.00000 0.04791 0.04803 2.73846 D43 0.05709 -0.00008 0.00000 -0.01058 -0.01057 0.04652 D44 1.72453 0.00188 0.00000 0.03216 0.03207 1.75660 D45 -0.09588 0.00038 0.00000 0.05436 0.05435 -0.04154 D46 -2.72923 0.00187 0.00000 -0.00413 -0.00425 -2.73347 Item Value Threshold Converged? Maximum Force 0.007583 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.095555 0.001800 NO RMS Displacement 0.025381 0.001200 NO Predicted change in Energy=-8.286163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457929 -0.440116 -0.147783 2 1 0 1.049856 -1.421287 -0.418189 3 1 0 2.542568 -0.395911 0.010462 4 6 0 0.738800 0.709413 -0.390119 5 1 0 1.260109 1.679506 -0.436757 6 6 0 -0.658909 0.709072 -0.391428 7 6 0 -1.384488 -0.449306 -0.196058 8 1 0 -1.178480 1.681180 -0.398019 9 1 0 -2.476559 -0.395779 -0.077378 10 1 0 -1.015760 -1.433383 -0.524730 11 6 0 0.653127 -0.895488 1.783306 12 1 0 1.197150 -1.850080 1.762433 13 1 0 1.222991 -0.041230 2.161981 14 6 0 -0.729296 -0.875764 1.746680 15 1 0 -1.273717 -0.004010 2.139570 16 1 0 -1.292157 -1.821506 1.740624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096512 0.000000 3 H 1.097013 1.861002 0.000000 4 C 1.377422 2.153468 2.153087 0.000000 5 H 2.148357 3.107968 2.480334 1.102278 0.000000 6 C 2.420950 2.731121 3.410565 1.397710 2.150913 7 C 2.842842 2.630612 3.932845 2.426652 3.403478 8 H 3.393107 3.819842 4.281047 2.149502 2.438898 9 H 3.935368 3.688282 5.019896 3.414351 4.289365 10 H 2.692175 2.068398 3.744927 2.772756 3.857123 11 C 2.141068 2.297921 2.638663 2.703114 3.453650 12 H 2.388499 2.227257 2.644648 3.375585 4.159132 13 H 2.355699 2.931180 2.548749 2.703909 3.117010 14 C 2.926215 2.854757 3.734945 3.038750 3.905705 15 H 3.589437 3.734942 4.387564 3.310366 3.986472 16 H 3.610719 3.210246 4.441948 3.882062 4.848931 6 7 8 9 10 6 C 0.000000 7 C 1.380751 0.000000 8 H 1.102267 2.149929 0.000000 9 H 2.150158 1.099805 2.470137 0.000000 10 H 2.176058 1.101087 3.121384 1.846802 0.000000 11 C 3.004250 2.875558 3.840857 3.675159 2.898542 12 H 3.825354 3.530257 4.772942 4.358445 3.209630 13 H 3.259509 3.539184 3.909906 4.339022 3.764109 14 C 2.662361 2.094129 3.367412 2.571090 2.356333 15 H 2.700449 2.380277 3.047670 2.552483 3.034492 16 H 3.369046 2.375331 4.105548 2.596273 2.314921 11 12 13 14 15 11 C 0.000000 12 H 1.098929 0.000000 13 H 1.094485 1.852633 0.000000 14 C 1.383049 2.158874 2.163411 0.000000 15 H 2.152762 3.107312 2.497086 1.100323 0.000000 16 H 2.154870 2.489567 3.110128 1.100581 1.860857 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 -0.761981 -1.280498 0.509448 2 1 0 -0.303942 -0.984633 1.460765 3 1 0 -0.971823 -2.350311 0.387365 4 6 0 -1.392945 -0.348656 -0.284810 5 1 0 -2.123031 -0.680893 -1.040859 6 6 0 -0.997098 0.991809 -0.292014 7 6 0 0.012391 1.454778 0.528391 8 1 0 -1.401824 1.648614 -1.079284 9 1 0 0.384340 2.482877 0.409071 10 1 0 0.206374 1.018925 1.520759 11 6 0 1.221936 -1.033076 -0.256730 12 1 0 1.588544 -1.704088 0.532565 13 1 0 0.873459 -1.529852 -1.167595 14 6 0 1.574734 0.304216 -0.259434 15 1 0 1.543682 0.875399 -1.199378 16 1 0 2.261999 0.692529 0.507481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3571163 3.9127051 2.4735452 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 125.3319570304 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= 9.185001 Diff= 0.485D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.537562 Diff=-0.565D+01 RMSDP= 0.653D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.122059 Diff=-0.416D+00 RMSDP= 0.329D-02. It= 4 PL= 0.146D-02 DiagD=F ESCF= 3.052263 Diff=-0.698D-01 RMSDP= 0.765D-03. It= 5 PL= 0.630D-03 DiagD=F ESCF= 3.066637 Diff= 0.144D-01 RMSDP= 0.517D-03. It= 6 PL= 0.343D-03 DiagD=F ESCF= 3.065238 Diff=-0.140D-02 RMSDP= 0.711D-03. It= 7 PL= 0.135D-03 DiagD=F ESCF= 3.063391 Diff=-0.185D-02 RMSDP= 0.187D-03. It= 8 PL= 0.102D-03 DiagD=F ESCF= 3.063933 Diff= 0.542D-03 RMSDP= 0.140D-03. 3-point extrapolation. It= 9 PL= 0.755D-04 DiagD=F ESCF= 3.063836 Diff=-0.972D-04 RMSDP= 0.371D-03. It= 10 PL= 0.311D-03 DiagD=F ESCF= 3.063795 Diff=-0.412D-04 RMSDP= 0.161D-03. It= 11 PL= 0.869D-04 DiagD=F ESCF= 3.063877 Diff= 0.827D-04 RMSDP= 0.122D-03. It= 12 PL= 0.655D-04 DiagD=F ESCF= 3.063804 Diff=-0.731D-04 RMSDP= 0.349D-03. It= 13 PL= 0.808D-05 DiagD=F ESCF= 3.063456 Diff=-0.348D-03 RMSDP= 0.662D-05. It= 14 PL= 0.421D-05 DiagD=F ESCF= 3.063708 Diff= 0.252D-03 RMSDP= 0.449D-05. It= 15 PL= 0.226D-05 DiagD=F ESCF= 3.063708 Diff=-0.101D-06 RMSDP= 0.769D-05. It= 16 PL= 0.886D-06 DiagD=F ESCF= 3.063708 Diff=-0.199D-06 RMSDP= 0.146D-05. 4-point extrapolation. It= 17 PL= 0.665D-06 DiagD=F ESCF= 3.063708 Diff= 0.846D-07 RMSDP= 0.109D-05. It= 18 PL= 0.106D-05 DiagD=F ESCF= 3.063708 Diff=-0.810D-08 RMSDP= 0.532D-05. It= 19 PL= 0.436D-06 DiagD=F ESCF= 3.063708 Diff=-0.865D-07 RMSDP= 0.785D-06. It= 20 PL= 0.342D-06 DiagD=F ESCF= 3.063708 Diff= 0.851D-07 RMSDP= 0.598D-06. 3-point extrapolation. It= 21 PL= 0.271D-06 DiagD=F ESCF= 3.063708 Diff=-0.176D-08 RMSDP= 0.143D-05. It= 22 PL= 0.106D-05 DiagD=F ESCF= 3.063708 Diff=-0.950D-09 RMSDP= 0.702D-06. It= 23 PL= 0.314D-06 DiagD=F ESCF= 3.063708 Diff= 0.185D-08 RMSDP= 0.531D-06. It= 24 PL= 0.239D-06 DiagD=F ESCF= 3.063708 Diff=-0.138D-08 RMSDP= 0.140D-05. It= 25 PL= 0.568D-07 DiagD=F ESCF= 3.063708 Diff=-0.573D-08 RMSDP= 0.584D-07. Energy= 0.112591392597 NIter= 26. Dipole moment= 0.194472 -0.038553 0.061283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002528071 0.002312246 -0.003727702 2 1 0.002084760 -0.003455263 -0.004170963 3 1 0.000054202 -0.000628173 0.000692277 4 6 0.003839062 0.001678966 -0.000714530 5 1 -0.000054669 0.000041336 0.000597262 6 6 -0.003841225 -0.000583976 -0.003342050 7 6 -0.000954106 0.002296012 -0.003340210 8 1 -0.000141266 -0.000223144 -0.000416016 9 1 0.000274944 0.000097782 0.001160796 10 1 0.000644067 0.000712383 -0.000822921 11 6 -0.004595489 -0.002190553 0.002214354 12 1 -0.000390239 -0.001055638 0.001549844 13 1 0.000020773 0.002162407 0.003851810 14 6 0.005585318 -0.000787572 0.005649919 15 1 -0.000105674 -0.000482411 0.000604288 16 1 0.000107613 0.000105599 0.000213843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649919 RMS 0.002254245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006042189 RMS 0.001229869 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 --- -0.04628 0.00770 0.01032 0.01204 0.01437 Eigenvalues --- 0.01724 0.01903 0.02054 0.02290 0.02785 Eigenvalues --- 0.02952 0.03547 0.03716 0.04764 0.05045 Eigenvalues --- 0.05125 0.05345 0.06269 0.06599 0.06943 Eigenvalues --- 0.07428 0.08256 0.10104 0.11830 0.11951 Eigenvalues --- 0.12822 0.14751 0.23967 0.28488 0.33176 Eigenvalues --- 0.34504 0.34635 0.35094 0.35683 0.36131 Eigenvalues --- 0.36866 0.37283 0.37709 0.43810 0.69438 Eigenvalues --- 0.73305 0.820591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00201 -0.00171 -0.08369 0.21571 0.23748 R6 R7 R8 R9 R10 1 0.00437 0.10383 -0.09607 0.00477 -0.00633 R11 R12 R13 R14 R15 1 -0.01252 0.55514 -0.00386 0.00352 -0.10040 R16 R17 A1 A2 A3 1 -0.01165 -0.00987 0.01742 -0.01326 -0.08160 A4 A5 A6 A7 A8 1 0.03874 0.05030 -0.08598 0.09126 0.00465 A9 A10 A11 A12 A13 1 0.05696 -0.05705 0.07443 -0.05896 -0.00221 A14 A15 A16 A17 A18 1 0.04441 0.04470 -0.15354 0.01303 -0.00079 A19 A20 A21 A22 A23 1 -0.09677 -0.06771 -0.10338 0.02644 -0.00741 A24 A25 A26 A27 A28 1 0.03287 0.02478 0.09952 0.00017 -0.14088 A29 A30 A31 A32 D1 1 -0.11582 0.04992 0.04946 0.00844 0.00705 D2 D3 D4 D5 D6 1 0.15459 -0.01683 -0.13829 -0.16639 0.01123 D7 D8 D9 D10 D11 1 -0.01687 0.01633 -0.01176 0.02696 -0.00085 D12 D13 D14 D15 D16 1 -0.04302 0.04765 0.03118 0.02028 -0.06688 D17 D18 D19 D20 D21 1 0.02686 -0.09990 -0.00617 -0.01313 0.27856 D22 D23 D24 D25 D26 1 0.07300 -0.10320 0.18849 -0.01707 0.02006 D27 D28 D29 D30 D31 1 0.01299 0.01639 0.02798 0.02091 0.02431 D32 D33 D34 D35 D36 1 0.03826 0.03119 0.03459 -0.02076 -0.14533 D37 D38 D39 D40 D41 1 0.01686 0.01839 0.17026 -0.10242 0.08206 D42 D43 D44 D45 D46 1 0.23392 -0.03876 -0.08056 0.07131 -0.20137 RFO step: Lambda0=3.123866128D-04 Lambda=-2.40145389D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.02630450 RMS(Int)= 0.00077791 Iteration 2 RMS(Cart)= 0.00071228 RMS(Int)= 0.00045638 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00045638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07211 0.00219 0.00000 0.00913 0.00954 2.08165 R2 2.07305 0.00013 0.00000 0.00313 0.00313 2.07619 R3 2.60295 0.00091 0.00000 0.01132 0.01182 2.61477 R4 4.45163 0.00430 0.00000 0.09342 0.09357 4.54520 R5 4.34244 0.00419 0.00000 0.11085 0.11055 4.45299 R6 2.08300 -0.00001 0.00000 -0.00091 -0.00091 2.08209 R7 2.64129 0.00266 0.00000 0.00326 0.00356 2.64485 R8 2.60924 -0.00083 0.00000 0.00349 0.00330 2.61254 R9 2.08298 -0.00013 0.00000 -0.00186 -0.00186 2.08112 R10 2.07833 -0.00014 0.00000 -0.00150 -0.00150 2.07683 R11 2.08075 -0.00018 0.00000 0.00014 0.00014 2.08089 R12 3.95733 0.00604 0.00000 0.02335 0.02316 3.98049 R13 2.07667 0.00069 0.00000 0.00200 0.00200 2.07867 R14 2.06828 0.00169 0.00000 0.00504 0.00493 2.07320 R15 2.61358 -0.00424 0.00000 -0.00102 -0.00132 2.61226 R16 2.07931 -0.00011 0.00000 -0.00141 -0.00141 2.07789 R17 2.07980 -0.00015 0.00000 0.00024 0.00024 2.08004 A1 2.02594 -0.00074 0.00000 -0.02692 -0.02606 1.99988 A2 2.10491 0.00092 0.00000 0.02407 0.02252 2.12743 A3 1.93499 -0.00077 0.00000 0.06094 0.06051 1.99551 A4 2.10359 -0.00028 0.00000 -0.00851 -0.00858 2.09501 A5 1.52112 -0.00034 0.00000 -0.03846 -0.03784 1.48329 A6 1.54992 0.00127 0.00000 0.00824 0.00694 1.55685 A7 1.18451 0.00063 0.00000 -0.06343 -0.06301 1.12150 A8 2.08863 0.00054 0.00000 -0.00154 -0.00162 2.08701 A9 2.12004 -0.00099 0.00000 -0.00232 -0.00215 2.11789 A10 2.06362 0.00038 0.00000 0.00181 0.00168 2.06530 A11 2.12418 -0.00085 0.00000 -0.01634 -0.01692 2.10726 A12 2.06140 0.00052 0.00000 0.00797 0.00824 2.06964 A13 2.08636 0.00019 0.00000 0.00544 0.00557 2.09193 A14 2.09006 -0.00035 0.00000 0.00917 0.00972 2.09978 A15 2.13126 -0.00042 0.00000 -0.02637 -0.02690 2.10436 A16 1.70894 0.00218 0.00000 0.02576 0.02530 1.73424 A17 1.99131 0.00059 0.00000 0.01152 0.01148 2.00279 A18 1.79310 -0.00105 0.00000 -0.02561 -0.02580 1.76729 A19 1.56094 -0.00082 0.00000 0.01033 0.01133 1.57227 A20 1.26356 0.00029 0.00000 0.01501 0.01498 1.27854 A21 2.00443 -0.00057 0.00000 0.05474 0.05469 2.05912 A22 1.72183 0.00078 0.00000 0.00068 0.00112 1.72295 A23 2.01176 0.00038 0.00000 0.00270 0.00128 2.01304 A24 2.10216 -0.00007 0.00000 -0.00947 -0.01003 2.09214 A25 2.11585 -0.00045 0.00000 -0.01786 -0.01890 2.09695 A26 1.13793 0.00064 0.00000 -0.05572 -0.05577 1.08216 A27 1.91793 -0.00066 0.00000 0.00074 0.00052 1.91844 A28 1.58591 0.00009 0.00000 0.00089 0.00107 1.58697 A29 1.58068 0.00082 0.00000 -0.00334 -0.00335 1.57733 A30 2.09025 0.00052 0.00000 0.00424 0.00395 2.09419 A31 2.09333 -0.00048 0.00000 -0.00092 -0.00059 2.09274 A32 2.01499 -0.00013 0.00000 -0.00287 -0.00288 2.01211 D1 1.79983 -0.00100 0.00000 -0.01697 -0.01793 1.78190 D2 -1.67037 -0.00141 0.00000 -0.05606 -0.05746 -1.72783 D3 0.10128 0.00015 0.00000 0.00817 0.00822 0.10951 D4 -2.78598 0.00029 0.00000 0.04878 0.04921 -2.73678 D5 0.51647 0.00075 0.00000 0.06366 0.06372 0.58019 D6 0.01240 -0.00021 0.00000 0.00490 0.00477 0.01717 D7 -2.96833 0.00025 0.00000 0.01977 0.01929 -2.94904 D8 1.51317 0.00017 0.00000 -0.03441 -0.03445 1.47872 D9 -1.46756 0.00063 0.00000 -0.01953 -0.01993 -1.48749 D10 -0.21836 -0.00035 0.00000 -0.02295 -0.02346 -0.24181 D11 -2.25824 0.00070 0.00000 0.01319 0.01364 -2.24460 D12 1.91929 0.00104 0.00000 0.02023 0.02059 1.93988 D13 -2.15069 -0.00101 0.00000 -0.02274 -0.02345 -2.17414 D14 -0.22601 -0.00038 0.00000 -0.02323 -0.02378 -0.24980 D15 2.05026 -0.00072 0.00000 -0.01257 -0.01271 2.03755 D16 -0.03950 0.00080 0.00000 0.03859 0.03899 -0.00051 D17 2.94069 -0.00023 0.00000 0.01838 0.01890 2.95959 D18 -3.02246 0.00123 0.00000 0.05355 0.05362 -2.96884 D19 -0.04227 0.00020 0.00000 0.03334 0.03353 -0.00874 D20 3.00819 -0.00113 0.00000 -0.05243 -0.05218 2.95600 D21 -0.55149 -0.00152 0.00000 -0.06562 -0.06506 -0.61654 D22 1.09488 -0.00118 0.00000 -0.04172 -0.04132 1.05356 D23 0.03025 -0.00011 0.00000 -0.03213 -0.03204 -0.00179 D24 2.75376 -0.00050 0.00000 -0.04532 -0.04492 2.70884 D25 -1.88306 -0.00016 0.00000 -0.02142 -0.02118 -1.90423 D26 -0.93057 -0.00038 0.00000 0.01719 0.01760 -0.91297 D27 1.20286 0.00006 0.00000 0.02239 0.02251 1.22537 D28 -3.06509 -0.00006 0.00000 0.01946 0.01958 -3.04552 D29 -3.07785 -0.00046 0.00000 0.00610 0.00652 -3.07133 D30 -0.94442 -0.00002 0.00000 0.01130 0.01142 -0.93299 D31 1.07082 -0.00014 0.00000 0.00837 0.00849 1.07931 D32 1.20515 -0.00077 0.00000 -0.00591 -0.00547 1.19967 D33 -2.94461 -0.00033 0.00000 -0.00071 -0.00057 -2.94517 D34 -0.92937 -0.00045 0.00000 -0.00363 -0.00350 -0.93287 D35 0.10664 0.00018 0.00000 0.00904 0.00911 0.11576 D36 1.52687 0.00044 0.00000 0.05003 0.05003 1.57691 D37 -1.95871 -0.00002 0.00000 -0.02809 -0.02802 -1.98674 D38 -0.44439 -0.00014 0.00000 -0.01690 -0.01669 -0.46108 D39 -2.24253 -0.00006 0.00000 -0.02065 -0.02038 -2.26291 D40 1.34872 0.00021 0.00000 -0.02107 -0.02085 1.32787 D41 -1.74659 -0.00092 0.00000 -0.03474 -0.03461 -1.78119 D42 2.73846 -0.00084 0.00000 -0.03849 -0.03829 2.70017 D43 0.04652 -0.00057 0.00000 -0.03891 -0.03877 0.00776 D44 1.75660 -0.00052 0.00000 0.04515 0.04490 1.80150 D45 -0.04154 -0.00045 0.00000 0.04140 0.04122 -0.00032 D46 -2.73347 -0.00018 0.00000 0.04098 0.04074 -2.69273 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.104788 0.001800 NO RMS Displacement 0.026291 0.001200 NO Predicted change in Energy=-1.116200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436443 -0.453688 -0.149098 2 1 0 1.067809 -1.439699 -0.473641 3 1 0 2.517301 -0.410400 0.043129 4 6 0 0.730509 0.709580 -0.400142 5 1 0 1.262120 1.674400 -0.421782 6 6 0 -0.668856 0.721587 -0.422442 7 6 0 -1.389146 -0.436001 -0.193386 8 1 0 -1.187000 1.692906 -0.452276 9 1 0 -2.476375 -0.391363 -0.039215 10 1 0 -1.013172 -1.408758 -0.546856 11 6 0 0.666303 -0.888600 1.781973 12 1 0 1.207858 -1.846038 1.781207 13 1 0 1.214024 -0.039712 2.209761 14 6 0 -0.715704 -0.879308 1.752589 15 1 0 -1.268295 -0.019862 2.158865 16 1 0 -1.270653 -1.829735 1.735908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101561 0.000000 3 H 1.098671 1.851361 0.000000 4 C 1.383676 2.176827 2.154872 0.000000 5 H 2.152558 3.120587 2.477501 1.101797 0.000000 6 C 2.426577 2.773046 3.413173 1.399594 2.153259 7 C 2.825992 2.668816 3.913684 2.418272 3.396346 8 H 3.403269 3.859771 4.288492 2.155571 2.449380 9 H 3.914857 3.721420 4.994391 3.409758 4.288365 10 H 2.659132 2.082498 3.716052 2.747600 3.833857 11 C 2.123982 2.356419 2.584269 2.705537 3.432274 12 H 2.391018 2.295444 2.607031 3.393719 4.153262 13 H 2.405216 3.030179 2.555432 2.758046 3.140941 14 C 2.903327 2.907070 3.687065 3.041439 3.893726 15 H 3.581970 3.795181 4.354261 3.328035 3.991649 16 H 3.574230 3.240777 4.385044 3.874981 4.832135 6 7 8 9 10 6 C 0.000000 7 C 1.382496 0.000000 8 H 1.101282 2.154096 0.000000 9 H 2.156999 1.099012 2.485414 0.000000 10 H 2.161574 1.101160 3.107970 1.853039 0.000000 11 C 3.038881 2.886479 3.884685 3.666114 2.917987 12 H 3.869215 3.554103 4.821609 4.359309 3.247162 13 H 3.324651 3.564920 3.981623 4.335964 3.799161 14 C 2.701078 2.106387 3.420503 2.559026 2.378287 15 H 2.751766 2.391832 3.123818 2.535551 3.052055 16 H 3.395567 2.383005 4.147788 2.583358 2.335493 11 12 13 14 15 11 C 0.000000 12 H 1.099986 0.000000 13 H 1.097091 1.856477 0.000000 14 C 1.382351 2.153015 2.153550 0.000000 15 H 2.153932 3.099818 2.482920 1.099575 0.000000 16 H 2.153986 2.478978 3.098763 1.100708 1.858638 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 -0.445607 -1.401425 0.513942 2 1 0 -0.114197 -1.049754 1.503857 3 1 0 -0.380932 -2.488692 0.369906 4 6 0 -1.281373 -0.644996 -0.288473 5 1 0 -1.891572 -1.142225 -1.059432 6 6 0 -1.220631 0.753279 -0.289091 7 6 0 -0.318551 1.421706 0.517600 8 1 0 -1.776878 1.304465 -1.063433 9 1 0 -0.152599 2.500441 0.388683 10 1 0 -0.063987 1.032106 1.515579 11 6 0 1.422069 -0.746690 -0.257037 12 1 0 1.943976 -1.319202 0.523867 13 1 0 1.243104 -1.287010 -1.194926 14 6 0 1.477570 0.634534 -0.251279 15 1 0 1.342487 1.193911 -1.188250 16 1 0 2.049730 1.157511 0.530185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735004 3.8726449 2.4633094 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 125.0828628860 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= 10.037072 Diff= 0.570D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.698254 Diff=-0.634D+01 RMSDP= 0.796D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.136564 Diff=-0.562D+00 RMSDP= 0.442D-02. It= 4 PL= 0.160D-02 DiagD=F ESCF= 3.017064 Diff=-0.119D+00 RMSDP= 0.854D-03. It= 5 PL= 0.729D-03 DiagD=F ESCF= 3.041623 Diff= 0.246D-01 RMSDP= 0.432D-03. 3-point extrapolation. It= 6 PL= 0.343D-03 DiagD=F ESCF= 3.040418 Diff=-0.120D-02 RMSDP= 0.415D-03. It= 7 PL= 0.840D-02 DiagD=F ESCF= 2.745453 Diff=-0.295D+00 RMSDP= 0.525D-02. It= 8 PL= 0.410D-02 DiagD=F ESCF= 3.104422 Diff= 0.359D+00 RMSDP= 0.271D-02. It= 9 PL= 0.208D-02 DiagD=F ESCF= 3.057548 Diff=-0.469D-01 RMSDP= 0.278D-02. It= 10 PL= 0.369D-03 DiagD=F ESCF= 3.024476 Diff=-0.331D-01 RMSDP= 0.196D-03. It= 11 PL= 0.177D-03 DiagD=F ESCF= 3.040176 Diff= 0.157D-01 RMSDP= 0.133D-03. It= 12 PL= 0.103D-03 DiagD=F ESCF= 3.040085 Diff=-0.911D-04 RMSDP= 0.202D-03. It= 13 PL= 0.264D-04 DiagD=F ESCF= 3.039940 Diff=-0.145D-03 RMSDP= 0.466D-04. It= 14 PL= 0.179D-04 DiagD=F ESCF= 3.039991 Diff= 0.512D-04 RMSDP= 0.352D-04. 3-point extrapolation. It= 15 PL= 0.131D-04 DiagD=F ESCF= 3.039985 Diff=-0.612D-05 RMSDP= 0.956D-04. It= 16 PL= 0.545D-04 DiagD=F ESCF= 3.039982 Diff=-0.243D-05 RMSDP= 0.402D-04. It= 17 PL= 0.151D-04 DiagD=F ESCF= 3.039987 Diff= 0.492D-05 RMSDP= 0.304D-04. It= 18 PL= 0.110D-04 DiagD=F ESCF= 3.039983 Diff=-0.457D-05 RMSDP= 0.873D-04. It= 19 PL= 0.169D-05 DiagD=F ESCF= 3.039961 Diff=-0.219D-04 RMSDP= 0.191D-05. It= 20 PL= 0.134D-05 DiagD=F ESCF= 3.039977 Diff= 0.157D-04 RMSDP= 0.145D-05. It= 21 PL= 0.892D-06 DiagD=F ESCF= 3.039977 Diff=-0.105D-07 RMSDP= 0.311D-05. It= 22 PL= 0.229D-06 DiagD=F ESCF= 3.039977 Diff=-0.301D-07 RMSDP= 0.338D-06. 4-point extrapolation. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.039977 Diff= 0.173D-07 RMSDP= 0.249D-06. It= 24 PL= 0.144D-06 DiagD=F ESCF= 3.039977 Diff= 0.506D-09 RMSDP= 0.145D-05. It= 25 PL= 0.140D-06 DiagD=F ESCF= 3.039977 Diff=-0.675D-08 RMSDP= 0.214D-06. It= 26 PL= 0.107D-06 DiagD=F ESCF= 3.039977 Diff= 0.583D-08 RMSDP= 0.161D-06. 3-point extrapolation. It= 27 PL= 0.682D-07 DiagD=F ESCF= 3.039977 Diff=-0.131D-09 RMSDP= 0.410D-06. It= 28 PL= 0.261D-06 DiagD=F ESCF= 3.039977 Diff=-0.609D-10 RMSDP= 0.186D-06. It= 29 PL= 0.824D-07 DiagD=F ESCF= 3.039977 Diff= 0.125D-09 RMSDP= 0.140D-06. It= 30 PL= 0.444D-07 DiagD=F ESCF= 3.039977 Diff=-0.108D-09 RMSDP= 0.219D-06. It= 31 PL= 0.365D-07 DiagD=F ESCF= 3.039977 Diff=-0.166D-09 RMSDP= 0.535D-07. Energy= 0.111719269086 NIter= 32. Dipole moment= 0.216044 -0.007936 0.051182 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002220007 0.001289070 0.001454172 2 1 0.000114469 0.001256240 -0.001178729 3 1 0.000036072 0.000253568 -0.000214722 4 6 -0.001167043 -0.001491297 -0.000711366 5 1 0.000037291 -0.000123360 -0.000050625 6 6 0.003385086 -0.000234067 0.000488388 7 6 -0.000368108 -0.000437884 -0.000463143 8 1 0.000113611 0.000045388 -0.000142463 9 1 0.000135547 0.000327467 -0.000168182 10 1 -0.000399708 -0.000504579 0.000730504 11 6 0.001011071 -0.001325484 -0.000491128 12 1 0.000239324 -0.000205456 0.000316949 13 1 0.000766205 0.001243329 0.000628083 14 6 -0.001669597 -0.000235680 -0.000839137 15 1 -0.000070602 0.000027816 0.000490768 16 1 0.000056390 0.000114929 0.000150632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385086 RMS 0.000900463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002637160 RMS 0.000538226 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 --- -0.04594 0.00790 0.00967 0.01148 0.01452 Eigenvalues --- 0.01738 0.01975 0.02042 0.02299 0.02758 Eigenvalues --- 0.03167 0.03535 0.03696 0.04784 0.04994 Eigenvalues --- 0.05108 0.05326 0.06262 0.06573 0.06837 Eigenvalues --- 0.07380 0.08167 0.10051 0.11779 0.11904 Eigenvalues --- 0.12784 0.14722 0.23909 0.28199 0.33125 Eigenvalues --- 0.34503 0.34638 0.35092 0.35677 0.36117 Eigenvalues --- 0.36846 0.37279 0.37707 0.43871 0.69454 Eigenvalues --- 0.73198 0.820501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00414 -0.00218 -0.08664 0.19166 0.20938 R6 R7 R8 R9 R10 1 0.00443 0.10091 -0.09563 0.00484 -0.00604 R11 R12 R13 R14 R15 1 -0.01230 0.54146 -0.00412 0.00395 -0.09773 R16 R17 A1 A2 A3 1 -0.01115 -0.00975 0.01892 -0.00765 -0.09537 A4 A5 A6 A7 A8 1 0.04020 0.05740 -0.08267 0.10596 0.00478 A9 A10 A11 A12 A13 1 0.05762 -0.05714 0.07895 -0.06024 -0.00372 A14 A15 A16 A17 A18 1 0.04060 0.05345 -0.15546 0.01144 0.00472 A19 A20 A21 A22 A23 1 -0.10072 -0.06882 -0.11720 0.02486 0.00041 A24 A25 A26 A27 A28 1 0.03650 0.03235 0.11332 0.00090 -0.13836 A29 A30 A31 A32 D1 1 -0.11198 0.04923 0.04704 0.00822 0.01241 D2 D3 D4 D5 D6 1 0.17075 -0.01818 -0.15093 -0.18033 0.01072 D7 D8 D9 D10 D11 1 -0.01867 0.02585 -0.00354 0.03192 -0.00454 D12 D13 D14 D15 D16 1 -0.05020 0.05305 0.03680 0.02207 -0.07363 D17 D18 D19 D20 D21 1 0.01953 -0.10853 -0.01537 -0.00423 0.28170 D22 D23 D24 D25 D26 1 0.07971 -0.09290 0.19303 -0.00896 0.01339 D27 D28 D29 D30 D31 1 0.00652 0.01034 0.02257 0.01570 0.01951 D32 D33 D34 D35 D36 1 0.03265 0.02578 0.02960 -0.02297 -0.15481 D37 D38 D39 D40 D41 1 0.02429 0.02189 0.17080 -0.09478 0.08708 D42 D43 D44 D45 D46 1 0.23599 -0.02959 -0.09143 0.05748 -0.20810 RFO step: Lambda0=7.533587102D-06 Lambda=-2.89168183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01470309 RMS(Int)= 0.00030638 Iteration 2 RMS(Cart)= 0.00027449 RMS(Int)= 0.00013747 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00013747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08165 -0.00033 0.00000 -0.00240 -0.00240 2.07925 R2 2.07619 0.00001 0.00000 -0.00011 -0.00011 2.07608 R3 2.61477 -0.00244 0.00000 -0.00430 -0.00431 2.61046 R4 4.54520 0.00013 0.00000 -0.00674 -0.00673 4.53847 R5 4.45299 -0.00007 0.00000 0.03758 0.03758 4.49057 R6 2.08209 -0.00009 0.00000 -0.00005 -0.00005 2.08204 R7 2.64485 -0.00264 0.00000 -0.00656 -0.00650 2.63835 R8 2.61254 0.00068 0.00000 -0.00104 -0.00097 2.61157 R9 2.08112 -0.00001 0.00000 0.00159 0.00159 2.08271 R10 2.07683 -0.00014 0.00000 0.00000 0.00000 2.07683 R11 2.08089 0.00007 0.00000 -0.00151 -0.00151 2.07938 R12 3.98049 -0.00020 0.00000 0.03493 0.03493 4.01542 R13 2.07867 0.00030 0.00000 0.00116 0.00116 2.07983 R14 2.07320 0.00139 0.00000 0.00702 0.00692 2.08013 R15 2.61226 0.00144 0.00000 0.00086 0.00080 2.61306 R16 2.07789 0.00024 0.00000 -0.00015 -0.00015 2.07774 R17 2.08004 -0.00013 0.00000 -0.00131 -0.00131 2.07872 A1 1.99988 0.00031 0.00000 0.01127 0.01125 2.01113 A2 2.12743 -0.00052 0.00000 -0.02502 -0.02560 2.10184 A3 1.99551 0.00041 0.00000 0.03324 0.03357 2.02908 A4 2.09501 -0.00012 0.00000 0.00173 0.00169 2.09671 A5 1.48329 -0.00026 0.00000 -0.01788 -0.01807 1.46521 A6 1.55685 0.00071 0.00000 0.01754 0.01784 1.57470 A7 1.12150 0.00001 0.00000 -0.02520 -0.02541 1.09609 A8 2.08701 -0.00008 0.00000 0.00335 0.00339 2.09040 A9 2.11789 0.00005 0.00000 -0.00785 -0.00807 2.10982 A10 2.06530 0.00005 0.00000 0.00232 0.00239 2.06769 A11 2.10726 0.00077 0.00000 0.01178 0.01166 2.11892 A12 2.06964 -0.00047 0.00000 -0.00398 -0.00394 2.06571 A13 2.09193 -0.00027 0.00000 -0.00652 -0.00647 2.08546 A14 2.09978 -0.00007 0.00000 -0.00928 -0.00929 2.09049 A15 2.10436 0.00027 0.00000 0.02124 0.02097 2.12534 A16 1.73424 0.00008 0.00000 -0.00526 -0.00505 1.72919 A17 2.00279 -0.00010 0.00000 -0.00233 -0.00236 2.00043 A18 1.76729 0.00012 0.00000 0.00875 0.00870 1.77599 A19 1.57227 -0.00045 0.00000 -0.02576 -0.02562 1.54665 A20 1.27854 0.00048 0.00000 0.01322 0.01320 1.29173 A21 2.05912 -0.00031 0.00000 0.00092 0.00086 2.05997 A22 1.72295 0.00000 0.00000 -0.00275 -0.00270 1.72026 A23 2.01304 -0.00007 0.00000 0.00024 0.00016 2.01320 A24 2.09214 0.00024 0.00000 0.00041 0.00051 2.09265 A25 2.09695 -0.00016 0.00000 -0.00438 -0.00444 2.09251 A26 1.08216 -0.00007 0.00000 -0.00636 -0.00651 1.07564 A27 1.91844 -0.00071 0.00000 -0.00046 -0.00057 1.91787 A28 1.58697 0.00089 0.00000 0.00043 0.00050 1.58747 A29 1.57733 -0.00006 0.00000 -0.00574 -0.00571 1.57162 A30 2.09419 -0.00045 0.00000 0.00079 0.00074 2.09494 A31 2.09274 0.00047 0.00000 0.00275 0.00281 2.09555 A32 2.01211 -0.00005 0.00000 -0.00123 -0.00125 2.01086 D1 1.78190 0.00005 0.00000 -0.00296 -0.00263 1.77927 D2 -1.72783 -0.00092 0.00000 -0.03688 -0.03644 -1.76426 D3 0.10951 0.00001 0.00000 -0.00382 -0.00375 0.10575 D4 -2.73678 0.00070 0.00000 0.02486 0.02462 -2.71215 D5 0.58019 0.00057 0.00000 0.03924 0.03900 0.61919 D6 0.01717 -0.00024 0.00000 -0.00935 -0.00929 0.00788 D7 -2.94904 -0.00037 0.00000 0.00503 0.00509 -2.94396 D8 1.47872 -0.00012 0.00000 -0.01996 -0.01992 1.45880 D9 -1.48749 -0.00026 0.00000 -0.00558 -0.00555 -1.49304 D10 -0.24181 0.00015 0.00000 0.00948 0.00938 -0.23243 D11 -2.24460 -0.00012 0.00000 0.00151 0.00168 -2.24293 D12 1.93988 0.00006 0.00000 0.00048 0.00090 1.94077 D13 -2.17414 0.00007 0.00000 0.00764 0.00749 -2.16665 D14 -0.24980 0.00024 0.00000 0.01381 0.01362 -0.23617 D15 2.03755 -0.00019 0.00000 0.00636 0.00611 2.04366 D16 -0.00051 0.00015 0.00000 0.00014 0.00006 -0.00045 D17 2.95959 0.00033 0.00000 0.00746 0.00743 2.96702 D18 -2.96884 0.00002 0.00000 0.01423 0.01413 -2.95471 D19 -0.00874 0.00020 0.00000 0.02154 0.02151 0.01277 D20 2.95600 0.00021 0.00000 -0.00760 -0.00756 2.94845 D21 -0.61654 0.00047 0.00000 0.01768 0.01779 -0.59875 D22 1.05356 0.00004 0.00000 -0.01122 -0.01129 1.04228 D23 -0.00179 0.00005 0.00000 -0.01530 -0.01531 -0.01710 D24 2.70884 0.00030 0.00000 0.00998 0.01004 2.71889 D25 -1.90423 -0.00013 0.00000 -0.01893 -0.01903 -1.92327 D26 -0.91297 0.00044 0.00000 -0.00033 -0.00027 -0.91324 D27 1.22537 0.00016 0.00000 0.00061 0.00062 1.22598 D28 -3.04552 0.00012 0.00000 -0.00074 -0.00074 -3.04626 D29 -3.07133 0.00044 0.00000 0.00855 0.00860 -3.06273 D30 -0.93299 0.00016 0.00000 0.00950 0.00949 -0.92350 D31 1.07931 0.00013 0.00000 0.00815 0.00813 1.08744 D32 1.19967 0.00063 0.00000 0.01579 0.01592 1.21560 D33 -2.94517 0.00035 0.00000 0.01674 0.01681 -2.92837 D34 -0.93287 0.00032 0.00000 0.01539 0.01545 -0.91742 D35 0.11576 -0.00013 0.00000 -0.00727 -0.00718 0.10857 D36 1.57691 0.00029 0.00000 0.00918 0.00921 1.58611 D37 -1.98674 0.00034 0.00000 0.00015 0.00025 -1.98649 D38 -0.46108 0.00084 0.00000 0.01957 0.01960 -0.44148 D39 -2.26291 0.00042 0.00000 0.01894 0.01899 -2.24392 D40 1.32787 0.00053 0.00000 0.01342 0.01344 1.34130 D41 -1.78119 0.00029 0.00000 0.00585 0.00586 -1.77533 D42 2.70017 -0.00013 0.00000 0.00522 0.00525 2.70542 D43 0.00776 -0.00003 0.00000 -0.00030 -0.00030 0.00746 D44 1.80150 0.00031 0.00000 0.01541 0.01539 1.81690 D45 -0.00032 -0.00011 0.00000 0.01477 0.01478 0.01446 D46 -2.69273 -0.00001 0.00000 0.00926 0.00923 -2.68350 Item Value Threshold Converged? Maximum Force 0.002637 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.056049 0.001800 NO RMS Displacement 0.014747 0.001200 NO Predicted change in Energy=-1.434970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431733 -0.447935 -0.139064 2 1 0 1.061056 -1.417764 -0.503301 3 1 0 2.510185 -0.405952 0.066200 4 6 0 0.730168 0.712640 -0.401980 5 1 0 1.257301 1.680066 -0.412511 6 6 0 -0.665644 0.714900 -0.432766 7 6 0 -1.392883 -0.437604 -0.203140 8 1 0 -1.186641 1.685011 -0.478831 9 1 0 -2.479799 -0.376204 -0.052566 10 1 0 -1.029705 -1.425476 -0.524076 11 6 0 0.674198 -0.896124 1.782539 12 1 0 1.212201 -1.856254 1.777534 13 1 0 1.225004 -0.049570 2.220284 14 6 0 -0.708289 -0.880529 1.759056 15 1 0 -1.255823 -0.017662 2.164710 16 1 0 -1.269895 -1.826232 1.742507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100290 0.000000 3 H 1.098615 1.856898 0.000000 4 C 1.381395 2.158327 2.153811 0.000000 5 H 2.152577 3.105366 2.479990 1.101768 0.000000 6 C 2.416078 2.744945 3.404580 1.396153 2.151667 7 C 2.825361 2.659441 3.912478 2.422797 3.398799 8 H 3.394227 3.831442 4.282021 2.150713 2.444846 9 H 3.913145 3.718287 4.991485 3.407574 4.280622 10 H 2.676284 2.090878 3.730774 2.771931 3.858398 11 C 2.113596 2.376305 2.560652 2.713555 3.434386 12 H 2.388495 2.327515 2.591680 3.403213 4.159795 13 H 2.401656 3.052334 2.533530 2.775265 3.150285 14 C 2.893042 2.921893 3.667364 3.045887 3.890488 15 H 3.565875 3.800854 4.328664 3.326470 3.979968 16 H 3.569146 3.262488 4.372208 3.878782 4.829591 6 7 8 9 10 6 C 0.000000 7 C 1.381981 0.000000 8 H 1.102123 2.150357 0.000000 9 H 2.150865 1.099013 2.470338 0.000000 10 H 2.173037 1.100359 3.114773 1.850963 0.000000 11 C 3.049287 2.902755 3.903687 3.685868 2.916157 12 H 3.875896 3.566806 4.835927 4.378433 3.241778 13 H 3.346287 3.588438 4.013729 4.358681 3.808982 14 C 2.711328 2.124869 3.437871 2.583518 2.369171 15 H 2.762579 2.408703 3.145185 2.557925 3.043459 16 H 3.399159 2.393524 4.155731 2.605520 2.314237 11 12 13 14 15 11 C 0.000000 12 H 1.100601 0.000000 13 H 1.100755 1.860188 0.000000 14 C 1.382774 2.154220 2.154262 0.000000 15 H 2.154700 3.101849 2.481654 1.099494 0.000000 16 H 2.155504 2.482525 3.099890 1.100013 1.857250 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 0.340362 1.420260 0.512110 2 1 0 0.078525 1.036851 1.509645 3 1 0 0.186389 2.498666 0.369675 4 6 0 1.234749 0.735847 -0.287830 5 1 0 1.798884 1.276626 -1.064491 6 6 0 1.275507 -0.659710 -0.285804 7 6 0 0.427625 -1.403754 0.512549 8 1 0 1.880934 -1.166823 -1.054549 9 1 0 0.351752 -2.490077 0.364314 10 1 0 0.112498 -1.053750 1.507024 11 6 0 -1.477154 0.651523 -0.244838 12 1 0 -2.035366 1.175914 0.545565 13 1 0 -1.348538 1.213111 -1.182782 14 6 0 -1.434751 -0.730540 -0.257777 15 1 0 -1.259228 -1.266866 -1.201405 16 1 0 -1.963874 -1.305411 0.516549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825722 3.8556425 2.4552703 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 125.0228228717 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= 100.751108 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.446D-01 DiagD=T ESCF= 19.917197 Diff=-0.808D+02 RMSDP= 0.455D-01. It= 3 PL= 0.251D-01 DiagD=F ESCF= 5.994804 Diff=-0.139D+02 RMSDP= 0.421D-01. It= 4 PL= 0.635D-02 DiagD=F ESCF= -0.904201 Diff=-0.690D+01 RMSDP= 0.709D-02. It= 5 PL= 0.514D-02 DiagD=F ESCF= 3.113751 Diff= 0.402D+01 RMSDP= 0.332D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.051193 Diff=-0.626D-01 RMSDP= 0.173D-02. It= 7 PL= 0.502D-03 DiagD=F ESCF= 3.038110 Diff=-0.131D-01 RMSDP= 0.547D-03. It= 8 PL= 0.201D-03 DiagD=F ESCF= 3.040347 Diff= 0.224D-02 RMSDP= 0.370D-03. It= 9 PL= 0.137D-03 DiagD=F ESCF= 3.039708 Diff=-0.640D-03 RMSDP= 0.671D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.038285 Diff=-0.142D-02 RMSDP= 0.128D-03. It= 11 PL= 0.307D-04 DiagD=F ESCF= 3.038983 Diff= 0.698D-03 RMSDP= 0.695D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.038960 Diff=-0.233D-04 RMSDP= 0.110D-03. It= 13 PL= 0.144D-04 DiagD=F ESCF= 3.038920 Diff=-0.403D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.618D-05 DiagD=F ESCF= 3.038935 Diff= 0.154D-04 RMSDP= 0.164D-04. It= 15 PL= 0.716D-05 DiagD=F ESCF= 3.038935 Diff= 0.111D-06 RMSDP= 0.648D-04. It= 16 PL= 0.290D-05 DiagD=F ESCF= 3.038922 Diff=-0.137D-04 RMSDP= 0.405D-05. It= 17 PL= 0.680D-05 DiagD=F ESCF= 3.038933 Diff= 0.111D-04 RMSDP= 0.633D-05. It= 18 PL= 0.221D-05 DiagD=F ESCF= 3.038933 Diff=-0.176D-06 RMSDP= 0.779D-05. It= 19 PL= 0.108D-05 DiagD=F ESCF= 3.038932 Diff=-0.211D-06 RMSDP= 0.259D-05. It= 20 PL= 0.653D-06 DiagD=F ESCF= 3.038932 Diff= 0.469D-07 RMSDP= 0.166D-05. 3-point extrapolation. It= 21 PL= 0.444D-06 DiagD=F ESCF= 3.038932 Diff=-0.131D-07 RMSDP= 0.361D-05. It= 22 PL= 0.178D-05 DiagD=F ESCF= 3.038932 Diff=-0.105D-07 RMSDP= 0.181D-05. It= 23 PL= 0.671D-06 DiagD=F ESCF= 3.038932 Diff= 0.201D-07 RMSDP= 0.158D-05. It= 24 PL= 0.422D-06 DiagD=F ESCF= 3.038932 Diff=-0.115D-07 RMSDP= 0.353D-05. It= 25 PL= 0.341D-06 DiagD=F ESCF= 3.038932 Diff=-0.368D-07 RMSDP= 0.424D-06. It= 26 PL= 0.202D-06 DiagD=F ESCF= 3.038932 Diff= 0.230D-07 RMSDP= 0.176D-06. It= 27 PL= 0.631D-07 DiagD=F ESCF= 3.038932 Diff=-0.157D-09 RMSDP= 0.191D-06. It= 28 PL= 0.302D-07 DiagD=F ESCF= 3.038932 Diff=-0.137D-09 RMSDP= 0.728D-07. Energy= 0.111680895503 NIter= 29. Dipole moment= -0.216888 -0.007460 0.047909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000731906 -0.000656379 0.000066966 2 1 0.000650152 -0.001112033 0.000609697 3 1 0.000144638 -0.000219529 -0.000433757 4 6 0.000257917 0.001223541 0.001072219 5 1 0.000016289 -0.000002103 -0.000291525 6 6 -0.001616694 0.000276661 -0.000814087 7 6 -0.000175502 0.000310416 0.001030698 8 1 -0.000000219 -0.000019322 0.000072876 9 1 -0.000047125 -0.000111167 0.000016696 10 1 0.000405406 0.000293688 -0.000342125 11 6 0.000531694 0.000275336 -0.000191640 12 1 0.000001389 0.000245829 0.000129494 13 1 -0.000190066 -0.000542554 -0.000477673 14 6 -0.000702490 0.000065649 -0.000250600 15 1 -0.000009411 0.000059393 -0.000013540 16 1 0.000002116 -0.000087427 -0.000183700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616694 RMS 0.000512863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001811937 RMS 0.000338293 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 8 9 10 11 Eigenvalues --- -0.04677 0.00715 0.00996 0.01218 0.01576 Eigenvalues --- 0.01724 0.01958 0.02064 0.02400 0.02827 Eigenvalues --- 0.03241 0.03528 0.03692 0.04851 0.05009 Eigenvalues --- 0.05109 0.05401 0.06351 0.06569 0.06810 Eigenvalues --- 0.07404 0.08153 0.10058 0.11827 0.11866 Eigenvalues --- 0.12787 0.14808 0.23916 0.28160 0.33074 Eigenvalues --- 0.34505 0.34663 0.35094 0.35678 0.36127 Eigenvalues --- 0.36833 0.37280 0.37710 0.44019 0.69489 Eigenvalues --- 0.73334 0.822431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00344 -0.00213 -0.08428 0.19307 0.20259 R6 R7 R8 R9 R10 1 0.00433 0.10486 -0.09588 0.00429 -0.00600 R11 R12 R13 R14 R15 1 -0.01207 0.53673 -0.00457 0.00244 -0.09866 R16 R17 A1 A2 A3 1 -0.01124 -0.00939 0.01499 0.00430 -0.10386 A4 A5 A6 A7 A8 1 0.04008 0.06314 -0.08770 0.11098 0.00354 A9 A10 A11 A12 A13 1 0.06149 -0.05857 0.07572 -0.05959 -0.00204 A14 A15 A16 A17 A18 1 0.04209 0.04377 -0.15367 0.01073 0.00181 A19 A20 A21 A22 A23 1 -0.09218 -0.07260 -0.11609 0.02473 0.00138 A24 A25 A26 A27 A28 1 0.03749 0.03301 0.11479 0.00246 -0.14071 A29 A30 A31 A32 D1 1 -0.10987 0.04938 0.04523 0.00788 0.01352 D2 D3 D4 D5 D6 1 0.17734 -0.01798 -0.15335 -0.18664 0.01221 D7 D8 D9 D10 D11 1 -0.02108 0.03147 -0.00182 0.03086 -0.00528 D12 D13 D14 D15 D16 1 -0.05259 0.05295 0.03335 0.02103 -0.07274 D17 D18 D19 D20 D21 1 0.01943 -0.11200 -0.01982 -0.00183 0.28041 D22 D23 D24 D25 D26 1 0.08214 -0.08954 0.19270 -0.00557 0.01260 D27 D28 D29 D30 D31 1 0.00528 0.00986 0.02112 0.01380 0.01838 D32 D33 D34 D35 D36 1 0.03012 0.02280 0.02738 -0.02046 -0.15711 D37 D38 D39 D40 D41 1 0.02418 0.01491 0.16570 -0.09916 0.08434 D42 D43 D44 D45 D46 1 0.23513 -0.02974 -0.09630 0.05449 -0.21037 RFO step: Lambda0=1.372919642D-06 Lambda=-1.01943233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00744625 RMS(Int)= 0.00007008 Iteration 2 RMS(Cart)= 0.00006299 RMS(Int)= 0.00003377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 0.00031 0.00000 0.00098 0.00096 2.08021 R2 2.07608 0.00005 0.00000 0.00036 0.00036 2.07644 R3 2.61046 0.00181 0.00000 0.00089 0.00089 2.61134 R4 4.53847 -0.00021 0.00000 0.00705 0.00704 4.54551 R5 4.49057 -0.00014 0.00000 -0.00916 -0.00913 4.48144 R6 2.08204 0.00001 0.00000 0.00025 0.00025 2.08229 R7 2.63835 0.00141 0.00000 0.00253 0.00255 2.64089 R8 2.61157 -0.00012 0.00000 -0.00063 -0.00061 2.61096 R9 2.08271 -0.00002 0.00000 -0.00052 -0.00052 2.08219 R10 2.07683 0.00004 0.00000 -0.00017 -0.00017 2.07666 R11 2.07938 -0.00003 0.00000 0.00051 0.00051 2.07989 R12 4.01542 -0.00034 0.00000 -0.01038 -0.01039 4.00503 R13 2.07983 -0.00021 0.00000 -0.00087 -0.00087 2.07896 R14 2.08013 -0.00050 0.00000 -0.00171 -0.00173 2.07840 R15 2.61306 0.00075 0.00000 -0.00001 -0.00003 2.61304 R16 2.07774 0.00005 0.00000 0.00029 0.00029 2.07804 R17 2.07872 0.00008 0.00000 0.00026 0.00026 2.07899 A1 2.01113 -0.00046 0.00000 -0.00755 -0.00751 2.00363 A2 2.10184 0.00051 0.00000 0.01424 0.01413 2.11597 A3 2.02908 -0.00016 0.00000 -0.01392 -0.01384 2.01524 A4 2.09671 0.00003 0.00000 -0.00299 -0.00296 2.09374 A5 1.46521 0.00043 0.00000 0.01471 0.01466 1.47987 A6 1.57470 -0.00047 0.00000 -0.01080 -0.01072 1.56397 A7 1.09609 -0.00006 0.00000 0.01085 0.01079 1.10688 A8 2.09040 -0.00011 0.00000 -0.00288 -0.00289 2.08751 A9 2.10982 0.00029 0.00000 0.00643 0.00637 2.11619 A10 2.06769 -0.00015 0.00000 -0.00173 -0.00172 2.06597 A11 2.11892 -0.00040 0.00000 -0.00292 -0.00294 2.11598 A12 2.06571 0.00018 0.00000 0.00046 0.00047 2.06617 A13 2.08546 0.00019 0.00000 0.00230 0.00231 2.08778 A14 2.09049 0.00005 0.00000 0.00304 0.00305 2.09353 A15 2.12534 -0.00027 0.00000 -0.00783 -0.00786 2.11747 A16 1.72919 0.00012 0.00000 0.00055 0.00059 1.72978 A17 2.00043 0.00015 0.00000 0.00212 0.00211 2.00254 A18 1.77599 0.00000 0.00000 -0.00173 -0.00173 1.77426 A19 1.54665 0.00005 0.00000 0.00759 0.00759 1.55424 A20 1.29173 -0.00029 0.00000 -0.00562 -0.00563 1.28610 A21 2.05997 0.00019 0.00000 -0.00220 -0.00221 2.05776 A22 1.72026 0.00014 0.00000 0.00238 0.00241 1.72267 A23 2.01320 -0.00008 0.00000 -0.00128 -0.00131 2.01190 A24 2.09265 0.00023 0.00000 0.00180 0.00183 2.09448 A25 2.09251 -0.00015 0.00000 0.00159 0.00156 2.09407 A26 1.07564 -0.00003 0.00000 0.00392 0.00388 1.07952 A27 1.91787 0.00037 0.00000 0.00201 0.00197 1.91984 A28 1.58747 -0.00051 0.00000 -0.00178 -0.00175 1.58572 A29 1.57162 0.00013 0.00000 0.00283 0.00285 1.57447 A30 2.09494 0.00017 0.00000 -0.00133 -0.00134 2.09360 A31 2.09555 -0.00022 0.00000 -0.00109 -0.00108 2.09447 A32 2.01086 0.00005 0.00000 0.00121 0.00121 2.01207 D1 1.77927 0.00031 0.00000 0.00911 0.00916 1.78843 D2 -1.76426 0.00053 0.00000 0.01776 0.01785 -1.74641 D3 0.10575 0.00011 0.00000 0.00240 0.00241 0.10816 D4 -2.71215 -0.00007 0.00000 -0.00574 -0.00582 -2.71797 D5 0.61919 -0.00022 0.00000 -0.01670 -0.01677 0.60242 D6 0.00788 0.00005 0.00000 0.00257 0.00256 0.01045 D7 -2.94396 -0.00010 0.00000 -0.00839 -0.00839 -2.95235 D8 1.45880 0.00027 0.00000 0.01349 0.01349 1.47229 D9 -1.49304 0.00012 0.00000 0.00253 0.00253 -1.49051 D10 -0.23243 -0.00030 0.00000 -0.00587 -0.00590 -0.23833 D11 -2.24293 0.00002 0.00000 -0.00309 -0.00305 -2.24597 D12 1.94077 -0.00005 0.00000 -0.00054 -0.00043 1.94034 D13 -2.16665 -0.00010 0.00000 -0.00355 -0.00360 -2.17025 D14 -0.23617 -0.00035 0.00000 -0.00737 -0.00742 -0.24359 D15 2.04366 -0.00030 0.00000 -0.00476 -0.00483 2.03883 D16 -0.00045 0.00006 0.00000 0.00041 0.00037 -0.00008 D17 2.96702 -0.00007 0.00000 -0.00039 -0.00042 2.96661 D18 -2.95471 -0.00009 0.00000 -0.01026 -0.01031 -2.96502 D19 0.01277 -0.00022 0.00000 -0.01107 -0.01110 0.00167 D20 2.94845 -0.00008 0.00000 0.00281 0.00282 2.95127 D21 -0.59875 -0.00026 0.00000 -0.00440 -0.00439 -0.60314 D22 1.04228 -0.00017 0.00000 0.00341 0.00340 1.04568 D23 -0.01710 0.00005 0.00000 0.00381 0.00381 -0.01329 D24 2.71889 -0.00013 0.00000 -0.00340 -0.00341 2.71548 D25 -1.92327 -0.00005 0.00000 0.00442 0.00438 -1.91888 D26 -0.91324 -0.00006 0.00000 0.00463 0.00465 -0.90859 D27 1.22598 -0.00001 0.00000 0.00289 0.00291 1.22889 D28 -3.04626 0.00004 0.00000 0.00414 0.00415 -3.04210 D29 -3.06273 -0.00016 0.00000 0.00173 0.00175 -3.06098 D30 -0.92350 -0.00011 0.00000 0.00000 0.00000 -0.92350 D31 1.08744 -0.00006 0.00000 0.00125 0.00125 1.08869 D32 1.21560 -0.00032 0.00000 -0.00197 -0.00195 1.21364 D33 -2.92837 -0.00027 0.00000 -0.00370 -0.00370 -2.93206 D34 -0.91742 -0.00022 0.00000 -0.00245 -0.00245 -0.91987 D35 0.10857 0.00018 0.00000 0.00360 0.00362 0.11219 D36 1.58611 -0.00013 0.00000 -0.00477 -0.00476 1.58135 D37 -1.98649 -0.00008 0.00000 0.00068 0.00069 -1.98580 D38 -0.44148 -0.00065 0.00000 -0.01131 -0.01131 -0.45279 D39 -2.24392 -0.00034 0.00000 -0.00976 -0.00974 -2.25367 D40 1.34130 -0.00034 0.00000 -0.00695 -0.00695 1.33436 D41 -1.77533 -0.00040 0.00000 -0.00618 -0.00617 -1.78150 D42 2.70542 -0.00009 0.00000 -0.00462 -0.00461 2.70080 D43 0.00746 -0.00009 0.00000 -0.00181 -0.00181 0.00564 D44 1.81690 -0.00037 0.00000 -0.01112 -0.01112 1.80578 D45 0.01446 -0.00006 0.00000 -0.00956 -0.00956 0.00490 D46 -2.68350 -0.00007 0.00000 -0.00675 -0.00676 -2.69026 Item Value Threshold Converged? Maximum Force 0.001812 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.031280 0.001800 NO RMS Displacement 0.007445 0.001200 NO Predicted change in Energy=-5.044894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435856 -0.450725 -0.143783 2 1 0 1.070409 -1.429355 -0.490903 3 1 0 2.516511 -0.404462 0.049647 4 6 0 0.730222 0.709539 -0.399551 5 1 0 1.259548 1.675803 -0.417655 6 6 0 -0.666985 0.717141 -0.427157 7 6 0 -1.394396 -0.435320 -0.199805 8 1 0 -1.184786 1.688900 -0.467566 9 1 0 -2.481248 -0.377154 -0.048149 10 1 0 -1.027736 -1.418324 -0.532444 11 6 0 0.670096 -0.893257 1.784231 12 1 0 1.212718 -1.850267 1.783137 13 1 0 1.217954 -0.043331 2.216813 14 6 0 -0.712339 -0.882167 1.756428 15 1 0 -1.262797 -0.021286 2.162767 16 1 0 -1.269859 -1.830423 1.738586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100800 0.000000 3 H 1.098805 1.853055 0.000000 4 C 1.381864 2.167703 2.152581 0.000000 5 H 2.151327 3.111774 2.475041 1.101898 0.000000 6 C 2.422014 2.762254 3.408810 1.397501 2.151895 7 C 2.830848 2.673594 3.918976 2.421694 3.398193 8 H 3.398616 3.848371 4.283605 2.151983 2.444879 9 H 3.918962 3.730606 4.998791 3.408508 4.283074 10 H 2.675181 2.098585 3.732082 2.763310 3.849476 11 C 2.121193 2.371473 2.580107 2.709515 3.434504 12 H 2.391972 2.317040 2.606764 3.398461 4.156783 13 H 2.405382 3.045416 2.552112 2.765873 3.146040 14 C 2.900291 2.920291 3.683311 3.043478 3.893351 15 H 3.575936 3.803744 4.346869 3.327417 3.987595 16 H 3.573202 3.257043 4.384345 3.875998 4.831241 6 7 8 9 10 6 C 0.000000 7 C 1.381659 0.000000 8 H 1.101846 2.151265 0.000000 9 H 2.152366 1.098922 2.474935 0.000000 10 H 2.168280 1.100630 3.111867 1.852370 0.000000 11 C 3.044899 2.899695 3.895986 3.681705 2.919814 12 H 3.874309 3.568077 4.831086 4.378248 3.250865 13 H 3.334950 3.580233 3.997458 4.350355 3.806855 14 C 2.707008 2.119368 3.432163 2.576932 2.371893 15 H 2.758256 2.402184 3.138387 2.549395 3.044853 16 H 3.397644 2.391481 4.154513 2.602283 2.320781 11 12 13 14 15 11 C 0.000000 12 H 1.100140 0.000000 13 H 1.099841 1.858258 0.000000 14 C 1.382759 2.154942 2.154444 0.000000 15 H 2.153996 3.101204 2.481437 1.099650 0.000000 16 H 2.154946 2.483056 3.100260 1.100153 1.858213 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 0.385919 1.415827 0.512752 2 1 0 0.093327 1.049606 1.508760 3 1 0 0.276907 2.499844 0.369936 4 6 0 1.253327 0.697944 -0.288368 5 1 0 1.839375 1.220740 -1.061292 6 6 0 1.252255 -0.699556 -0.287726 7 6 0 0.383832 -1.415020 0.514108 8 1 0 1.838697 -1.224138 -1.059066 9 1 0 0.272364 -2.498945 0.371589 10 1 0 0.091562 -1.048978 1.510088 11 6 0 -1.455919 0.691784 -0.250696 12 1 0 -1.999515 1.240254 0.532880 13 1 0 -1.303942 1.242900 -1.190283 14 6 0 -1.454512 -0.690973 -0.252683 15 1 0 -1.296790 -1.238525 -1.193184 16 1 0 -2.001408 -1.242793 0.526249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3702787 3.8622738 2.4554370 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 124.9998061519 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= 8.815792 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.433367 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072424 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.025887 Diff=-0.465D-01 RMSDP= 0.286D-03. It= 5 PL= 0.565D-03 DiagD=F ESCF= 3.037901 Diff= 0.120D-01 RMSDP= 0.161D-03. It= 6 PL= 0.248D-03 DiagD=F ESCF= 3.037749 Diff=-0.152D-03 RMSDP= 0.188D-03. It= 7 PL= 0.699D-04 DiagD=F ESCF= 3.037610 Diff=-0.140D-03 RMSDP= 0.521D-04. It= 8 PL= 0.398D-04 DiagD=F ESCF= 3.037647 Diff= 0.372D-04 RMSDP= 0.393D-04. 3-point extrapolation. It= 9 PL= 0.242D-04 DiagD=F ESCF= 3.037639 Diff=-0.765D-05 RMSDP= 0.781D-04. It= 10 PL= 0.802D-04 DiagD=F ESCF= 3.037632 Diff=-0.670D-05 RMSDP= 0.491D-04. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037645 Diff= 0.123D-04 RMSDP= 0.370D-04. It= 12 PL= 0.187D-04 DiagD=F ESCF= 3.037638 Diff=-0.677D-05 RMSDP= 0.814D-04. 3-point extrapolation. It= 13 PL= 0.313D-05 DiagD=F ESCF= 3.037617 Diff=-0.205D-04 RMSDP= 0.819D-05. It= 14 PL= 0.229D-05 DiagD=F ESCF= 3.037631 Diff= 0.132D-04 RMSDP= 0.602D-05. It= 15 PL= 0.149D-05 DiagD=F ESCF= 3.037629 Diff=-0.153D-05 RMSDP= 0.131D-04. It= 16 PL= 0.777D-06 DiagD=F ESCF= 3.037629 Diff=-0.536D-06 RMSDP= 0.136D-05. 4-point extrapolation. It= 17 PL= 0.489D-06 DiagD=F ESCF= 3.037629 Diff= 0.308D-06 RMSDP= 0.104D-05. It= 18 PL= 0.464D-06 DiagD=F ESCF= 3.037629 Diff= 0.173D-07 RMSDP= 0.703D-06. It= 19 PL= 0.218D-06 DiagD=F ESCF= 3.037629 Diff=-0.265D-07 RMSDP= 0.532D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037629 Diff=-0.139D-08 RMSDP= 0.403D-06. 3-point extrapolation. It= 21 PL= 0.123D-06 DiagD=F ESCF= 3.037629 Diff=-0.808D-09 RMSDP= 0.103D-05. It= 22 PL= 0.488D-06 DiagD=F ESCF= 3.037629 Diff=-0.370D-09 RMSDP= 0.467D-06. It= 23 PL= 0.140D-06 DiagD=F ESCF= 3.037629 Diff= 0.727D-09 RMSDP= 0.352D-06. It= 24 PL= 0.973D-07 DiagD=F ESCF= 3.037629 Diff=-0.606D-09 RMSDP= 0.946D-06. It= 25 PL= 0.485D-07 DiagD=F ESCF= 3.037629 Diff=-0.262D-08 RMSDP= 0.383D-07. Energy= 0.111632990441 NIter= 26. Dipole moment= -0.213348 -0.000614 0.050952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352400 0.000330985 -0.000149713 2 1 0.000027039 0.000039001 0.000149799 3 1 -0.000006111 -0.000095740 0.000093018 4 6 0.000283172 -0.000102603 -0.000066113 5 1 -0.000026798 0.000003669 0.000007472 6 6 -0.000023628 0.000009100 -0.000354603 7 6 -0.000053414 0.000149290 -0.000014635 8 1 0.000018309 0.000029788 0.000089557 9 1 -0.000010877 -0.000056826 0.000004710 10 1 0.000123666 -0.000010186 0.000125271 11 6 0.000024640 -0.000073454 0.000227369 12 1 0.000020865 -0.000008959 -0.000017235 13 1 -0.000004794 -0.000073551 -0.000280036 14 6 0.000073394 -0.000117862 0.000332465 15 1 -0.000065903 -0.000025868 0.000021297 16 1 -0.000027161 0.000003216 -0.000168624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354603 RMS 0.000136690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000278263 RMS 0.000078972 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 8 9 10 11 12 Eigenvalues --- -0.04849 0.00732 0.01052 0.01260 0.01622 Eigenvalues --- 0.01805 0.02013 0.02056 0.02631 0.02851 Eigenvalues --- 0.03249 0.03487 0.03677 0.04845 0.05007 Eigenvalues --- 0.05118 0.05441 0.06335 0.06564 0.06826 Eigenvalues --- 0.07430 0.08186 0.10051 0.11832 0.11903 Eigenvalues --- 0.12790 0.14889 0.24220 0.28229 0.33103 Eigenvalues --- 0.34508 0.34681 0.35095 0.35679 0.36137 Eigenvalues --- 0.36841 0.37282 0.37712 0.44070 0.69520 Eigenvalues --- 0.73437 0.823531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00348 -0.00186 -0.08585 0.19831 0.20080 R6 R7 R8 R9 R10 1 0.00419 0.10595 -0.09512 0.00401 -0.00606 R11 R12 R13 R14 R15 1 -0.01161 0.53221 -0.00398 -0.00027 -0.10033 R16 R17 A1 A2 A3 1 -0.01121 -0.00894 0.01214 0.00637 -0.10876 A4 A5 A6 A7 A8 1 0.04082 0.06454 -0.08759 0.11504 0.00511 A9 A10 A11 A12 A13 1 0.05942 -0.05783 0.07206 -0.05811 -0.00026 A14 A15 A16 A17 A18 1 0.04438 0.03996 -0.14759 0.01263 -0.00152 A19 A20 A21 A22 A23 1 -0.09247 -0.07388 -0.11635 0.02313 -0.00089 A24 A25 A26 A27 A28 1 0.03610 0.03656 0.11582 -0.00003 -0.14014 A29 A30 A31 A32 D1 1 -0.10991 0.05152 0.04491 0.00767 0.01144 D2 D3 D4 D5 D6 1 0.18008 -0.01763 -0.15494 -0.19288 0.01542 D7 D8 D9 D10 D11 1 -0.02252 0.03633 -0.00161 0.02961 -0.00185 D12 D13 D14 D15 D16 1 -0.04857 0.05321 0.03193 0.02238 -0.07133 D17 D18 D19 D20 D21 1 0.01776 -0.11490 -0.02581 -0.00103 0.27621 D22 D23 D24 D25 D26 1 0.08266 -0.08564 0.19160 -0.00195 0.01613 D27 D28 D29 D30 D31 1 0.01064 0.01475 0.02103 0.01555 0.01966 D32 D33 D34 D35 D36 1 0.02857 0.02309 0.02719 -0.02007 -0.15863 D37 D38 D39 D40 D41 1 0.02422 0.01009 0.16067 -0.10578 0.08199 D42 D43 D44 D45 D46 1 0.23257 -0.03389 -0.10059 0.04999 -0.21646 RFO step: Lambda0=1.488921527D-07 Lambda=-5.45276172D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163693 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08021 -0.00004 0.00000 -0.00005 -0.00005 2.08016 R2 2.07644 0.00001 0.00000 0.00000 0.00000 2.07644 R3 2.61134 -0.00020 0.00000 -0.00013 -0.00013 2.61121 R4 4.54551 0.00000 0.00000 -0.00377 -0.00377 4.54174 R5 4.48144 -0.00005 0.00000 -0.00294 -0.00294 4.47849 R6 2.08229 -0.00001 0.00000 -0.00013 -0.00013 2.08216 R7 2.64089 0.00000 0.00000 -0.00002 -0.00002 2.64087 R8 2.61096 0.00007 0.00000 0.00048 0.00048 2.61144 R9 2.08219 0.00001 0.00000 -0.00008 -0.00008 2.08211 R10 2.07666 0.00001 0.00000 -0.00003 -0.00003 2.07663 R11 2.07989 0.00001 0.00000 0.00017 0.00017 2.08006 R12 4.00503 0.00012 0.00000 -0.00193 -0.00193 4.00309 R13 2.07896 0.00002 0.00000 0.00019 0.00019 2.07915 R14 2.07840 -0.00010 0.00000 -0.00059 -0.00059 2.07781 R15 2.61304 -0.00004 0.00000 0.00007 0.00007 2.61310 R16 2.07804 0.00002 0.00000 0.00000 0.00000 2.07803 R17 2.07899 0.00001 0.00000 0.00018 0.00018 2.07917 A1 2.00363 -0.00005 0.00000 -0.00019 -0.00019 2.00343 A2 2.11597 0.00002 0.00000 -0.00059 -0.00059 2.11538 A3 2.01524 -0.00014 0.00000 -0.00048 -0.00048 2.01477 A4 2.09374 0.00002 0.00000 0.00133 0.00133 2.09507 A5 1.47987 -0.00006 0.00000 -0.00162 -0.00162 1.47825 A6 1.56397 0.00021 0.00000 0.00097 0.00097 1.56494 A7 1.10688 0.00012 0.00000 0.00063 0.00063 1.10751 A8 2.08751 0.00009 0.00000 0.00091 0.00091 2.08842 A9 2.11619 -0.00012 0.00000 -0.00130 -0.00130 2.11490 A10 2.06597 0.00003 0.00000 0.00038 0.00038 2.06634 A11 2.11598 -0.00012 0.00000 -0.00113 -0.00113 2.11486 A12 2.06617 0.00004 0.00000 0.00037 0.00037 2.06654 A13 2.08778 0.00007 0.00000 0.00037 0.00037 2.08815 A14 2.09353 0.00002 0.00000 0.00059 0.00059 2.09412 A15 2.11747 -0.00005 0.00000 -0.00146 -0.00146 2.11602 A16 1.72978 0.00028 0.00000 0.00211 0.00212 1.73190 A17 2.00254 0.00004 0.00000 0.00040 0.00040 2.00295 A18 1.77426 -0.00012 0.00000 -0.00098 -0.00098 1.77328 A19 1.55424 -0.00019 0.00000 -0.00020 -0.00020 1.55405 A20 1.28610 0.00000 0.00000 0.00079 0.00080 1.28690 A21 2.05776 -0.00009 0.00000 -0.00077 -0.00077 2.05699 A22 1.72267 -0.00003 0.00000 -0.00145 -0.00145 1.72122 A23 2.01190 -0.00003 0.00000 -0.00050 -0.00050 2.01140 A24 2.09448 -0.00004 0.00000 0.00009 0.00009 2.09457 A25 2.09407 0.00011 0.00000 0.00104 0.00104 2.09511 A26 1.07952 0.00010 0.00000 0.00099 0.00099 1.08051 A27 1.91984 -0.00017 0.00000 -0.00068 -0.00068 1.91916 A28 1.58572 0.00005 0.00000 -0.00036 -0.00035 1.58536 A29 1.57447 0.00000 0.00000 -0.00060 -0.00060 1.57386 A30 2.09360 0.00006 0.00000 0.00102 0.00102 2.09462 A31 2.09447 0.00001 0.00000 -0.00028 -0.00028 2.09419 A32 2.01207 -0.00003 0.00000 -0.00005 -0.00005 2.01202 D1 1.78843 -0.00017 0.00000 -0.00316 -0.00316 1.78527 D2 -1.74641 -0.00019 0.00000 -0.00138 -0.00138 -1.74779 D3 0.10816 0.00000 0.00000 -0.00083 -0.00083 0.10733 D4 -2.71797 0.00002 0.00000 0.00002 0.00002 -2.71795 D5 0.60242 0.00001 0.00000 0.00003 0.00003 0.60245 D6 0.01045 -0.00002 0.00000 0.00153 0.00153 0.01198 D7 -2.95235 -0.00002 0.00000 0.00154 0.00154 -2.95081 D8 1.47229 0.00004 0.00000 0.00013 0.00013 1.47241 D9 -1.49051 0.00003 0.00000 0.00014 0.00014 -1.49037 D10 -0.23833 -0.00001 0.00000 0.00200 0.00200 -0.23633 D11 -2.24597 0.00009 0.00000 0.00306 0.00306 -2.24292 D12 1.94034 0.00009 0.00000 0.00173 0.00173 1.94207 D13 -2.17025 0.00002 0.00000 0.00220 0.00220 -2.16805 D14 -0.24359 -0.00001 0.00000 0.00208 0.00208 -0.24151 D15 2.03883 0.00005 0.00000 0.00173 0.00173 2.04056 D16 -0.00008 0.00008 0.00000 -0.00017 -0.00017 -0.00026 D17 2.96661 0.00002 0.00000 -0.00268 -0.00268 2.96393 D18 -2.96502 0.00006 0.00000 -0.00022 -0.00022 -2.96524 D19 0.00167 0.00000 0.00000 -0.00273 -0.00273 -0.00106 D20 2.95127 0.00001 0.00000 0.00037 0.00037 2.95164 D21 -0.60314 0.00003 0.00000 -0.00085 -0.00085 -0.60400 D22 1.04568 -0.00004 0.00000 -0.00007 -0.00007 1.04560 D23 -0.01329 0.00008 0.00000 0.00291 0.00291 -0.01038 D24 2.71548 0.00009 0.00000 0.00169 0.00169 2.71717 D25 -1.91888 0.00003 0.00000 0.00247 0.00247 -1.91642 D26 -0.90859 0.00002 0.00000 0.00043 0.00043 -0.90815 D27 1.22889 0.00007 0.00000 0.00122 0.00122 1.23011 D28 -3.04210 0.00004 0.00000 0.00116 0.00116 -3.04094 D29 -3.06098 -0.00006 0.00000 -0.00062 -0.00062 -3.06160 D30 -0.92350 -0.00001 0.00000 0.00017 0.00017 -0.92333 D31 1.08869 -0.00004 0.00000 0.00010 0.00010 1.08879 D32 1.21364 -0.00004 0.00000 -0.00091 -0.00091 1.21273 D33 -2.93206 0.00001 0.00000 -0.00012 -0.00012 -2.93219 D34 -0.91987 -0.00002 0.00000 -0.00019 -0.00019 -0.92006 D35 0.11219 0.00000 0.00000 -0.00088 -0.00088 0.11131 D36 1.58135 -0.00005 0.00000 -0.00048 -0.00048 1.58087 D37 -1.98580 0.00003 0.00000 0.00105 0.00105 -1.98474 D38 -0.45279 0.00001 0.00000 -0.00087 -0.00087 -0.45366 D39 -2.25367 0.00002 0.00000 -0.00048 -0.00048 -2.25415 D40 1.33436 -0.00009 0.00000 -0.00223 -0.00223 1.33213 D41 -1.78150 0.00003 0.00000 -0.00098 -0.00098 -1.78249 D42 2.70080 0.00004 0.00000 -0.00059 -0.00059 2.70021 D43 0.00564 -0.00007 0.00000 -0.00234 -0.00234 0.00331 D44 1.80578 -0.00006 0.00000 -0.00246 -0.00246 1.80332 D45 0.00490 -0.00005 0.00000 -0.00207 -0.00207 0.00283 D46 -2.69026 -0.00016 0.00000 -0.00382 -0.00382 -2.69407 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.006403 0.001800 NO RMS Displacement 0.001637 0.001200 NO Predicted change in Energy=-2.651970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434385 -0.450629 -0.143480 2 1 0 1.067020 -1.428810 -0.489749 3 1 0 2.514871 -0.407011 0.051495 4 6 0 0.730476 0.710307 -0.400576 5 1 0 1.260314 1.676188 -0.419991 6 6 0 -0.666726 0.718142 -0.427816 7 6 0 -1.393098 -0.434964 -0.198875 8 1 0 -1.184741 1.689805 -0.466635 9 1 0 -2.479984 -0.378318 -0.047012 10 1 0 -1.024734 -1.417261 -0.532021 11 6 0 0.669987 -0.892899 1.784382 12 1 0 1.213342 -1.849607 1.783541 13 1 0 1.218169 -0.042658 2.215138 14 6 0 -0.712489 -0.882680 1.756557 15 1 0 -1.264472 -0.022785 2.162912 16 1 0 -1.269155 -1.831509 1.736724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100771 0.000000 3 H 1.098803 1.852914 0.000000 4 C 1.381795 2.167265 2.153330 0.000000 5 H 2.151769 3.111791 2.477081 1.101831 0.000000 6 C 2.421061 2.760274 3.408557 1.397489 2.152068 7 C 2.828069 2.669179 3.916081 2.421136 3.398008 8 H 3.397898 3.846651 4.283950 2.152171 2.445539 9 H 3.916225 3.725692 4.995908 3.408396 4.283683 10 H 2.670695 2.092213 3.726916 2.761266 3.847522 11 C 2.120509 2.369917 2.577321 2.710714 3.436271 12 H 2.391529 2.316534 2.602892 3.399513 4.158004 13 H 2.403387 3.043136 2.548635 2.765278 3.146445 14 C 2.899289 2.917328 3.680945 3.045157 3.895783 15 H 3.575796 3.801232 4.346164 3.329972 3.991547 16 H 3.570871 3.252239 4.380416 3.876520 4.832554 6 7 8 9 10 6 C 0.000000 7 C 1.381914 0.000000 8 H 1.101806 2.151686 0.000000 9 H 2.152937 1.098904 2.476059 0.000000 10 H 2.167712 1.100720 3.111871 1.852670 0.000000 11 C 3.045665 2.898160 3.895825 3.679825 2.917663 12 H 3.875318 3.567172 4.831308 4.376788 3.249267 13 H 3.334194 3.577720 3.995912 4.348140 3.803555 14 C 2.708544 2.118346 3.432679 2.575127 2.370836 15 H 2.760099 2.400931 3.139082 2.547084 3.043796 16 H 3.398363 2.390029 4.154704 2.599920 2.319169 11 12 13 14 15 11 C 0.000000 12 H 1.100239 0.000000 13 H 1.099529 1.857784 0.000000 14 C 1.382794 2.155111 2.154849 0.000000 15 H 2.154649 3.101735 2.483270 1.099648 0.000000 16 H 2.154885 2.483004 3.100911 1.100248 1.858262 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 -0.388727 -1.413471 0.512703 2 1 0 -0.094356 -1.046137 1.507746 3 1 0 -0.279580 -2.497618 0.371003 4 6 0 -1.256262 -0.695129 -0.287750 5 1 0 -1.844749 -1.216936 -1.059392 6 6 0 -1.251673 0.702353 -0.287389 7 6 0 -0.379550 1.414583 0.513744 8 1 0 -1.835830 1.228586 -1.059281 9 1 0 -0.264491 2.498267 0.372388 10 1 0 -0.088595 1.046068 1.509298 11 6 0 1.454211 -0.695138 -0.251586 12 1 0 1.996839 -1.245715 0.531323 13 1 0 1.298835 -1.246088 -1.190349 14 6 0 1.456609 0.687654 -0.252731 15 1 0 1.300420 1.237181 -1.192333 16 1 0 2.003853 1.237277 0.527644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752713 3.8605970 2.4559490 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 125.0162205382 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= 100.608451 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.437D-01 DiagD=T ESCF= 19.868876 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.984386 Diff=-0.139D+02 RMSDP= 0.422D-01. It= 4 PL= 0.593D-02 DiagD=F ESCF= -0.942913 Diff=-0.693D+01 RMSDP= 0.717D-02. It= 5 PL= 0.486D-02 DiagD=F ESCF= 3.113420 Diff= 0.406D+01 RMSDP= 0.334D-02. It= 6 PL= 0.174D-02 DiagD=F ESCF= 3.049868 Diff=-0.636D-01 RMSDP= 0.174D-02. It= 7 PL= 0.485D-03 DiagD=F ESCF= 3.036617 Diff=-0.133D-01 RMSDP= 0.544D-03. It= 8 PL= 0.159D-03 DiagD=F ESCF= 3.038950 Diff= 0.233D-02 RMSDP= 0.368D-03. It= 9 PL= 0.107D-03 DiagD=F ESCF= 3.038320 Diff=-0.630D-03 RMSDP= 0.656D-03. It= 10 PL= 0.667D-04 DiagD=F ESCF= 3.036954 Diff=-0.137D-02 RMSDP= 0.129D-03. It= 11 PL= 0.291D-04 DiagD=F ESCF= 3.037610 Diff= 0.656D-03 RMSDP= 0.709D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.037586 Diff=-0.242D-04 RMSDP= 0.117D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037541 Diff=-0.450D-04 RMSDP= 0.263D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037559 Diff= 0.187D-04 RMSDP= 0.158D-04. It= 15 PL= 0.615D-05 DiagD=F ESCF= 3.037560 Diff= 0.731D-06 RMSDP= 0.598D-04. It= 16 PL= 0.278D-05 DiagD=F ESCF= 3.037548 Diff=-0.124D-04 RMSDP= 0.321D-05. It= 17 PL= 0.534D-05 DiagD=F ESCF= 3.037557 Diff= 0.926D-05 RMSDP= 0.529D-05. It= 18 PL= 0.189D-05 DiagD=F ESCF= 3.037557 Diff=-0.122D-06 RMSDP= 0.640D-05. It= 19 PL= 0.871D-06 DiagD=F ESCF= 3.037557 Diff=-0.143D-06 RMSDP= 0.215D-05. It= 20 PL= 0.532D-06 DiagD=F ESCF= 3.037557 Diff= 0.308D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.363D-06 DiagD=F ESCF= 3.037557 Diff=-0.906D-08 RMSDP= 0.302D-05. It= 22 PL= 0.142D-05 DiagD=F ESCF= 3.037557 Diff=-0.720D-08 RMSDP= 0.150D-05. It= 23 PL= 0.539D-06 DiagD=F ESCF= 3.037557 Diff= 0.138D-07 RMSDP= 0.132D-05. It= 24 PL= 0.342D-06 DiagD=F ESCF= 3.037557 Diff=-0.795D-08 RMSDP= 0.295D-05. It= 25 PL= 0.266D-06 DiagD=F ESCF= 3.037557 Diff=-0.256D-07 RMSDP= 0.348D-06. It= 26 PL= 0.131D-06 DiagD=F ESCF= 3.037557 Diff= 0.161D-07 RMSDP= 0.144D-06. It= 27 PL= 0.377D-07 DiagD=F ESCF= 3.037557 Diff=-0.119D-09 RMSDP= 0.158D-06. It= 28 PL= 0.348D-07 DiagD=F ESCF= 3.037557 Diff=-0.874D-10 RMSDP= 0.588D-07. Energy= 0.111630345166 NIter= 29. Dipole moment= 0.214206 0.000045 0.050317 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106411 0.000066011 0.000031275 2 1 0.000097786 -0.000025332 0.000044980 3 1 0.000003345 0.000002489 -0.000034395 4 6 0.000119419 0.000045454 -0.000063397 5 1 0.000003261 -0.000006136 0.000016187 6 6 -0.000072947 -0.000036620 -0.000080066 7 6 -0.000046609 0.000184775 -0.000082491 8 1 0.000009162 0.000010374 -0.000023275 9 1 0.000002889 -0.000027783 -0.000022700 10 1 -0.000015589 -0.000029955 0.000082669 11 6 0.000080236 -0.000148872 0.000026495 12 1 -0.000044395 0.000000907 0.000011849 13 1 -0.000000960 0.000082467 -0.000054319 14 6 -0.000045994 -0.000106170 0.000091852 15 1 0.000013204 -0.000029391 0.000086032 16 1 0.000003604 0.000017782 -0.000030695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184775 RMS 0.000062856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150664 RMS 0.000039836 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 8 9 10 11 12 13 Eigenvalues --- -0.05015 0.00557 0.00971 0.01246 0.01597 Eigenvalues --- 0.01819 0.01934 0.02082 0.02628 0.02969 Eigenvalues --- 0.03199 0.03497 0.03707 0.04782 0.05069 Eigenvalues --- 0.05128 0.05529 0.06429 0.06574 0.06869 Eigenvalues --- 0.07511 0.08245 0.10097 0.11829 0.11902 Eigenvalues --- 0.12698 0.14870 0.23619 0.28217 0.33093 Eigenvalues --- 0.34501 0.34673 0.35095 0.35677 0.36140 Eigenvalues --- 0.36842 0.37284 0.37714 0.44064 0.69509 Eigenvalues --- 0.73428 0.823551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00333 -0.00159 -0.08715 0.19578 0.19985 R6 R7 R8 R9 R10 1 0.00377 0.10609 -0.09412 0.00368 -0.00634 R11 R12 R13 R14 R15 1 -0.01089 0.52814 -0.00291 -0.00285 -0.10150 R16 R17 A1 A2 A3 1 -0.01143 -0.00813 0.00814 0.00763 -0.10852 A4 A5 A6 A7 A8 1 0.04452 0.06123 -0.08691 0.11510 0.00858 A9 A10 A11 A12 A13 1 0.05481 -0.05597 0.06691 -0.05636 0.00157 A14 A15 A16 A17 A18 1 0.04744 0.03193 -0.13817 0.01573 -0.00645 A19 A20 A21 A22 A23 1 -0.09266 -0.07000 -0.11577 0.01462 -0.00536 A24 A25 A26 A27 A28 1 0.03622 0.04224 0.11657 -0.00127 -0.14327 A29 A30 A31 A32 D1 1 -0.11331 0.05637 0.04280 0.00777 0.00169 D2 D3 D4 D5 D6 1 0.17421 -0.02144 -0.14850 -0.19137 0.02439 D7 D8 D9 D10 D11 1 -0.01849 0.04152 -0.00136 0.03799 0.01237 D12 D13 D14 D15 D16 1 -0.03833 0.06510 0.04042 0.03186 -0.07141 D17 D18 D19 D20 D21 1 0.00650 -0.12002 -0.04211 -0.00172 0.26988 D22 D23 D24 D25 D26 1 0.08065 -0.07490 0.19669 0.00746 0.02518 D27 D28 D29 D30 D31 1 0.02341 0.02772 0.02518 0.02342 0.02772 D32 D33 D34 D35 D36 1 0.02986 0.02810 0.03240 -0.02387 -0.15957 D37 D38 D39 D40 D41 1 0.02719 -0.00042 0.15256 -0.12244 0.07178 D42 D43 D44 D45 D46 1 0.22476 -0.05023 -0.11397 0.03901 -0.23598 RFO step: Lambda0=6.154014342D-08 Lambda=-2.29135647D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152104 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08016 0.00001 0.00000 -0.00005 -0.00005 2.08010 R2 2.07644 0.00000 0.00000 0.00007 0.00007 2.07650 R3 2.61121 0.00001 0.00000 0.00010 0.00010 2.61132 R4 4.54174 0.00002 0.00000 -0.00365 -0.00365 4.53809 R5 4.47849 -0.00002 0.00000 -0.00121 -0.00121 4.47729 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R7 2.64087 0.00008 0.00000 0.00031 0.00031 2.64118 R8 2.61144 0.00002 0.00000 -0.00007 -0.00007 2.61136 R9 2.08211 0.00001 0.00000 0.00005 0.00005 2.08216 R10 2.07663 -0.00001 0.00000 -0.00003 -0.00003 2.07660 R11 2.08006 0.00000 0.00000 0.00005 0.00005 2.08011 R12 4.00309 0.00015 0.00000 -0.00012 -0.00012 4.00298 R13 2.07915 -0.00002 0.00000 -0.00017 -0.00017 2.07898 R14 2.07781 0.00007 0.00000 0.00023 0.00023 2.07804 R15 2.61310 0.00007 0.00000 0.00011 0.00011 2.61321 R16 2.07803 0.00000 0.00000 0.00003 0.00003 2.07806 R17 2.07917 -0.00002 0.00000 -0.00010 -0.00010 2.07907 A1 2.00343 -0.00001 0.00000 -0.00066 -0.00066 2.00278 A2 2.11538 0.00002 0.00000 0.00065 0.00065 2.11602 A3 2.01477 -0.00005 0.00000 0.00022 0.00022 2.01499 A4 2.09507 -0.00002 0.00000 -0.00025 -0.00025 2.09482 A5 1.47825 0.00002 0.00000 0.00036 0.00036 1.47862 A6 1.56494 0.00007 0.00000 -0.00003 -0.00003 1.56491 A7 1.10751 0.00006 0.00000 0.00025 0.00025 1.10776 A8 2.08842 0.00000 0.00000 -0.00015 -0.00015 2.08827 A9 2.11490 0.00000 0.00000 0.00036 0.00036 2.11525 A10 2.06634 0.00000 0.00000 -0.00032 -0.00032 2.06602 A11 2.11486 0.00001 0.00000 0.00041 0.00041 2.11527 A12 2.06654 -0.00002 0.00000 -0.00042 -0.00042 2.06612 A13 2.08815 0.00001 0.00000 -0.00006 -0.00006 2.08808 A14 2.09412 0.00000 0.00000 0.00014 0.00014 2.09426 A15 2.11602 0.00001 0.00000 0.00019 0.00019 2.11621 A16 1.73190 0.00011 0.00000 0.00129 0.00129 1.73319 A17 2.00295 -0.00001 0.00000 -0.00041 -0.00041 2.00254 A18 1.77328 0.00000 0.00000 0.00044 0.00044 1.77373 A19 1.55405 -0.00012 0.00000 -0.00168 -0.00168 1.55237 A20 1.28690 -0.00002 0.00000 0.00099 0.00100 1.28789 A21 2.05699 -0.00005 0.00000 -0.00153 -0.00153 2.05547 A22 1.72122 0.00007 0.00000 0.00033 0.00033 1.72154 A23 2.01140 0.00004 0.00000 0.00124 0.00124 2.01264 A24 2.09457 0.00001 0.00000 -0.00029 -0.00029 2.09427 A25 2.09511 -0.00005 0.00000 -0.00072 -0.00072 2.09439 A26 1.08051 0.00004 0.00000 0.00130 0.00130 1.08181 A27 1.91916 -0.00006 0.00000 0.00030 0.00030 1.91946 A28 1.58536 0.00006 0.00000 0.00053 0.00053 1.58589 A29 1.57386 0.00002 0.00000 0.00050 0.00050 1.57437 A30 2.09462 -0.00003 0.00000 -0.00078 -0.00078 2.09384 A31 2.09419 0.00003 0.00000 0.00001 0.00001 2.09420 A32 2.01202 0.00000 0.00000 0.00023 0.00023 2.01226 D1 1.78527 0.00000 0.00000 -0.00026 -0.00026 1.78502 D2 -1.74779 -0.00006 0.00000 -0.00103 -0.00103 -1.74882 D3 0.10733 0.00001 0.00000 -0.00047 -0.00047 0.10686 D4 -2.71795 0.00003 0.00000 0.00137 0.00137 -2.71658 D5 0.60245 0.00004 0.00000 0.00212 0.00212 0.60458 D6 0.01198 -0.00003 0.00000 0.00048 0.00048 0.01246 D7 -2.95081 -0.00002 0.00000 0.00124 0.00124 -2.94957 D8 1.47241 0.00004 0.00000 0.00090 0.00090 1.47332 D9 -1.49037 0.00005 0.00000 0.00166 0.00166 -1.48871 D10 -0.23633 -0.00001 0.00000 0.00127 0.00127 -0.23506 D11 -2.24292 0.00000 0.00000 0.00180 0.00180 -2.24111 D12 1.94207 0.00003 0.00000 0.00207 0.00207 1.94414 D13 -2.16805 -0.00006 0.00000 -0.00052 -0.00052 -2.16858 D14 -0.24151 -0.00001 0.00000 0.00152 0.00152 -0.24000 D15 2.04056 -0.00005 0.00000 -0.00015 -0.00015 2.04042 D16 -0.00026 0.00004 0.00000 -0.00104 -0.00104 -0.00129 D17 2.96393 0.00002 0.00000 -0.00151 -0.00151 2.96242 D18 -2.96524 0.00004 0.00000 -0.00031 -0.00031 -2.96555 D19 -0.00106 0.00003 0.00000 -0.00078 -0.00078 -0.00183 D20 2.95164 0.00000 0.00000 0.00026 0.00026 2.95190 D21 -0.60400 0.00001 0.00000 -0.00004 -0.00004 -0.60404 D22 1.04560 -0.00007 0.00000 -0.00119 -0.00119 1.04441 D23 -0.01038 0.00002 0.00000 0.00077 0.00077 -0.00961 D24 2.71717 0.00003 0.00000 0.00047 0.00047 2.71764 D25 -1.91642 -0.00005 0.00000 -0.00068 -0.00068 -1.91710 D26 -0.90815 0.00004 0.00000 0.00288 0.00288 -0.90527 D27 1.23011 0.00002 0.00000 0.00234 0.00234 1.23246 D28 -3.04094 0.00002 0.00000 0.00259 0.00259 -3.03836 D29 -3.06160 0.00000 0.00000 0.00213 0.00213 -3.05947 D30 -0.92333 -0.00002 0.00000 0.00159 0.00159 -0.92175 D31 1.08879 -0.00002 0.00000 0.00183 0.00183 1.09062 D32 1.21273 0.00004 0.00000 0.00288 0.00288 1.21561 D33 -2.93219 0.00002 0.00000 0.00234 0.00234 -2.92985 D34 -0.92006 0.00002 0.00000 0.00258 0.00258 -0.91748 D35 0.11131 0.00001 0.00000 -0.00067 -0.00066 0.11065 D36 1.58087 -0.00002 0.00000 0.00049 0.00049 1.58136 D37 -1.98474 -0.00001 0.00000 0.00101 0.00101 -1.98374 D38 -0.45366 0.00000 0.00000 -0.00221 -0.00222 -0.45588 D39 -2.25415 -0.00002 0.00000 -0.00269 -0.00269 -2.25684 D40 1.33213 0.00000 0.00000 -0.00138 -0.00138 1.33075 D41 -1.78249 -0.00002 0.00000 -0.00354 -0.00354 -1.78603 D42 2.70021 -0.00003 0.00000 -0.00402 -0.00402 2.69619 D43 0.00331 -0.00002 0.00000 -0.00270 -0.00270 0.00060 D44 1.80332 -0.00004 0.00000 -0.00444 -0.00444 1.79887 D45 0.00283 -0.00006 0.00000 -0.00492 -0.00492 -0.00209 D46 -2.69407 -0.00004 0.00000 -0.00361 -0.00361 -2.69768 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005255 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-1.114952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434725 -0.450556 -0.142984 2 1 0 1.068617 -1.429336 -0.488799 3 1 0 2.515141 -0.406355 0.052452 4 6 0 0.730810 0.710085 -0.401680 5 1 0 1.260788 1.675864 -0.422288 6 6 0 -0.666563 0.718559 -0.428276 7 6 0 -1.393835 -0.433730 -0.198314 8 1 0 -1.183752 1.690696 -0.467038 9 1 0 -2.480640 -0.376215 -0.046301 10 1 0 -1.026640 -1.416676 -0.530920 11 6 0 0.669904 -0.893178 1.784313 12 1 0 1.213846 -1.849447 1.785186 13 1 0 1.216581 -0.040861 2.213189 14 6 0 -0.712631 -0.884327 1.756182 15 1 0 -1.264868 -0.025567 2.164620 16 1 0 -1.268317 -1.833646 1.735252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100743 0.000000 3 H 1.098839 1.852531 0.000000 4 C 1.381849 2.167678 2.153256 0.000000 5 H 2.151726 3.111851 2.476775 1.101830 0.000000 6 C 2.421494 2.761877 3.408778 1.397652 2.152011 7 C 2.829151 2.671943 3.917106 2.421526 3.398172 8 H 3.397998 3.848147 4.283608 2.152072 2.444994 9 H 3.917264 3.728551 4.996847 3.408776 4.283769 10 H 2.672490 2.095718 3.728978 2.761965 3.848108 11 C 2.120221 2.369278 2.577060 2.711592 3.437763 12 H 2.392388 2.317022 2.603507 3.401016 4.159683 13 H 2.401455 3.041463 2.547279 2.763591 3.145606 14 C 2.899332 2.917159 3.680987 3.046644 3.898037 15 H 3.576794 3.802151 4.346806 3.333138 3.995735 16 H 3.570314 3.251327 4.379900 3.877313 4.834047 6 7 8 9 10 6 C 0.000000 7 C 1.381875 0.000000 8 H 1.101833 2.151635 0.000000 9 H 2.152977 1.098891 2.476098 0.000000 10 H 2.167814 1.100746 3.111997 1.852439 0.000000 11 C 3.046210 2.898434 3.896284 3.680262 2.917639 12 H 3.876855 3.569107 4.832556 4.378810 3.251371 13 H 3.331710 3.575467 3.992931 4.345941 3.801979 14 C 2.709838 2.118284 3.434443 2.575457 2.369142 15 H 2.763115 2.401392 3.142890 2.547396 3.042676 16 H 3.399516 2.390438 4.156708 2.601492 2.316852 11 12 13 14 15 11 C 0.000000 12 H 1.100147 0.000000 13 H 1.099652 1.858542 0.000000 14 C 1.382850 2.154904 2.154565 0.000000 15 H 2.154235 3.100731 2.481972 1.099662 0.000000 16 H 2.154898 2.482715 3.101164 1.100196 1.858365 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 -0.390353 -1.413275 0.512262 2 1 0 -0.094212 -1.047824 1.507441 3 1 0 -0.282995 -2.497514 0.369621 4 6 0 -1.258248 -0.693380 -0.286498 5 1 0 -1.848873 -1.214242 -1.057143 6 6 0 -1.251239 0.704255 -0.286847 7 6 0 -0.377191 1.415846 0.512688 8 1 0 -1.835170 1.230713 -1.058795 9 1 0 -0.260830 2.499285 0.370626 10 1 0 -0.085499 1.047876 1.508256 11 6 0 1.453125 -0.697393 -0.252225 12 1 0 1.996369 -1.249575 0.528993 13 1 0 1.293694 -1.246396 -1.191593 14 6 0 1.458309 0.685448 -0.251896 15 1 0 1.304908 1.235550 -1.191637 16 1 0 2.006195 1.233120 0.529326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751421 3.8595116 2.4544250 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 125.0046031321 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= 8.788226 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.427544 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070885 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025952 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037726 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037618 Diff=-0.107D-03 RMSDP= 0.154D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037524 Diff=-0.948D-04 RMSDP= 0.432D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037549 Diff= 0.252D-04 RMSDP= 0.326D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037544 Diff=-0.526D-05 RMSDP= 0.625D-04. It= 10 PL= 0.643D-04 DiagD=F ESCF= 3.037538 Diff=-0.514D-05 RMSDP= 0.414D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037548 Diff= 0.935D-05 RMSDP= 0.312D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037543 Diff=-0.480D-05 RMSDP= 0.659D-04. 3-point extrapolation. It= 13 PL= 0.263D-05 DiagD=F ESCF= 3.037529 Diff=-0.136D-04 RMSDP= 0.753D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037538 Diff= 0.851D-05 RMSDP= 0.551D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037537 Diff=-0.114D-05 RMSDP= 0.118D-04. It= 16 PL= 0.674D-06 DiagD=F ESCF= 3.037536 Diff=-0.435D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.447D-06 DiagD=F ESCF= 3.037537 Diff= 0.245D-06 RMSDP= 0.991D-06. It= 18 PL= 0.416D-06 DiagD=F ESCF= 3.037537 Diff= 0.150D-07 RMSDP= 0.683D-06. It= 19 PL= 0.204D-06 DiagD=F ESCF= 3.037536 Diff=-0.233D-07 RMSDP= 0.517D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 3.037536 Diff=-0.132D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.117D-06 DiagD=F ESCF= 3.037536 Diff=-0.757D-09 RMSDP= 0.112D-05. It= 22 PL= 0.507D-06 DiagD=F ESCF= 3.037536 Diff=-0.272D-09 RMSDP= 0.443D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037536 Diff= 0.549D-09 RMSDP= 0.335D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.037536 Diff=-0.550D-09 RMSDP= 0.842D-06. It= 25 PL= 0.347D-07 DiagD=F ESCF= 3.037536 Diff=-0.211D-08 RMSDP= 0.501D-07. Energy= 0.111629596400 NIter= 26. Dipole moment= 0.214782 -0.000444 0.049589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118578 0.000013252 -0.000041484 2 1 0.000002763 -0.000005434 0.000022241 3 1 0.000006082 0.000022254 -0.000036182 4 6 -0.000115646 -0.000028319 0.000040383 5 1 0.000012277 -0.000003270 0.000020165 6 6 0.000165750 -0.000028741 -0.000025561 7 6 0.000022032 0.000061034 -0.000066060 8 1 0.000001510 -0.000003575 -0.000054593 9 1 -0.000001303 -0.000001680 0.000007124 10 1 0.000020870 -0.000001157 0.000009358 11 6 0.000037623 0.000054990 -0.000038216 12 1 0.000041387 0.000022136 -0.000037744 13 1 0.000012271 -0.000066424 0.000051611 14 6 -0.000020002 -0.000012292 0.000159102 15 1 -0.000049734 -0.000021523 -0.000004586 16 1 -0.000017302 -0.000001252 -0.000005559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165750 RMS 0.000050356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187055 RMS 0.000034936 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 8 9 10 11 12 13 14 Eigenvalues --- -0.05189 0.00370 0.01216 0.01303 0.01578 Eigenvalues --- 0.01826 0.02037 0.02179 0.02630 0.02954 Eigenvalues --- 0.03176 0.03475 0.03674 0.04794 0.05062 Eigenvalues --- 0.05135 0.05622 0.06432 0.06567 0.06863 Eigenvalues --- 0.07531 0.08273 0.10073 0.11838 0.11907 Eigenvalues --- 0.12698 0.14859 0.23618 0.28209 0.33083 Eigenvalues --- 0.34499 0.34687 0.35094 0.35678 0.36142 Eigenvalues --- 0.36845 0.37284 0.37714 0.44158 0.69519 Eigenvalues --- 0.73427 0.823771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00345 -0.00133 -0.08781 0.19936 0.21013 R6 R7 R8 R9 R10 1 0.00363 0.10810 -0.09476 0.00385 -0.00655 R11 R12 R13 R14 R15 1 -0.01098 0.53738 -0.00317 -0.00176 -0.10252 R16 R17 A1 A2 A3 1 -0.01160 -0.00865 0.00655 0.00763 -0.10310 A4 A5 A6 A7 A8 1 0.04340 0.05920 -0.08371 0.11068 0.00906 A9 A10 A11 A12 A13 1 0.05438 -0.05628 0.06788 -0.05739 0.00160 A14 A15 A16 A17 A18 1 0.04794 0.03338 -0.13357 0.01473 -0.00578 A19 A20 A21 A22 A23 1 -0.10068 -0.06805 -0.11500 0.01637 -0.00246 A24 A25 A26 A27 A28 1 0.03418 0.03947 0.11499 -0.00228 -0.14132 A29 A30 A31 A32 D1 1 -0.11396 0.05515 0.04407 0.00797 0.00091 D2 D3 D4 D5 D6 1 0.16561 -0.02177 -0.14030 -0.18119 0.02430 D7 D8 D9 D10 D11 1 -0.01659 0.04105 0.00016 0.03857 0.01505 D12 D13 D14 D15 D16 1 -0.03426 0.06211 0.04151 0.03148 -0.06908 D17 D18 D19 D20 D21 1 0.00839 -0.11583 -0.03835 -0.00432 0.26964 D22 D23 D24 D25 D26 1 0.07403 -0.07697 0.19700 0.00138 0.03137 D27 D28 D29 D30 D31 1 0.02882 0.03312 0.02920 0.02664 0.03095 D32 D33 D34 D35 D36 1 0.03656 0.03400 0.03831 -0.02457 -0.15645 D37 D38 D39 D40 D41 1 0.02551 -0.00258 0.14918 -0.12546 0.06637 D42 D43 D44 D45 D46 1 0.21813 -0.05651 -0.11538 0.03638 -0.23826 RFO step: Lambda0=7.812353556D-09 Lambda=-1.12680770D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108881 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08010 -0.00002 0.00000 0.00012 0.00012 2.08022 R2 2.07650 0.00000 0.00000 0.00007 0.00007 2.07657 R3 2.61132 -0.00008 0.00000 0.00002 0.00002 2.61133 R4 4.53809 0.00004 0.00000 0.00116 0.00116 4.53925 R5 4.47729 -0.00001 0.00000 0.00048 0.00048 4.47776 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08215 R7 2.64118 -0.00019 0.00000 -0.00063 -0.00063 2.64055 R8 2.61136 -0.00002 0.00000 0.00002 0.00002 2.61138 R9 2.08216 0.00000 0.00000 -0.00002 -0.00002 2.08214 R10 2.07660 0.00000 0.00000 -0.00002 -0.00002 2.07658 R11 2.08011 0.00001 0.00000 0.00002 0.00002 2.08013 R12 4.00298 0.00009 0.00000 0.00041 0.00041 4.00339 R13 2.07898 0.00000 0.00000 0.00011 0.00011 2.07909 R14 2.07804 -0.00004 0.00000 -0.00025 -0.00025 2.07779 R15 2.61321 0.00006 0.00000 0.00021 0.00021 2.61341 R16 2.07806 0.00001 0.00000 -0.00005 -0.00005 2.07801 R17 2.07907 0.00001 0.00000 0.00008 0.00008 2.07914 A1 2.00278 0.00001 0.00000 -0.00022 -0.00022 2.00256 A2 2.11602 0.00001 0.00000 0.00037 0.00037 2.11640 A3 2.01499 -0.00002 0.00000 0.00060 0.00060 2.01559 A4 2.09482 -0.00004 0.00000 -0.00058 -0.00058 2.09424 A5 1.47862 -0.00001 0.00000 0.00045 0.00045 1.47906 A6 1.56491 0.00005 0.00000 -0.00012 -0.00012 1.56479 A7 1.10776 0.00001 0.00000 -0.00073 -0.00073 1.10703 A8 2.08827 -0.00001 0.00000 -0.00003 -0.00003 2.08824 A9 2.11525 -0.00001 0.00000 -0.00046 -0.00046 2.11479 A10 2.06602 0.00002 0.00000 0.00054 0.00054 2.06657 A11 2.11527 -0.00003 0.00000 -0.00042 -0.00042 2.11485 A12 2.06612 0.00002 0.00000 0.00039 0.00039 2.06650 A13 2.08808 0.00002 0.00000 0.00010 0.00010 2.08818 A14 2.09426 0.00000 0.00000 -0.00015 -0.00015 2.09411 A15 2.11621 -0.00002 0.00000 -0.00031 -0.00031 2.11590 A16 1.73319 0.00008 0.00000 0.00121 0.00121 1.73439 A17 2.00254 0.00001 0.00000 0.00031 0.00031 2.00285 A18 1.77373 -0.00004 0.00000 0.00002 0.00002 1.77375 A19 1.55237 -0.00003 0.00000 -0.00092 -0.00092 1.55145 A20 1.28789 -0.00002 0.00000 0.00057 0.00057 1.28846 A21 2.05547 0.00002 0.00000 0.00126 0.00126 2.05673 A22 1.72154 -0.00002 0.00000 -0.00082 -0.00082 1.72072 A23 2.01264 -0.00003 0.00000 -0.00104 -0.00104 2.01160 A24 2.09427 0.00002 0.00000 0.00004 0.00004 2.09431 A25 2.09439 0.00002 0.00000 0.00051 0.00051 2.09490 A26 1.08181 -0.00001 0.00000 -0.00103 -0.00103 1.08079 A27 1.91946 -0.00010 0.00000 -0.00046 -0.00046 1.91900 A28 1.58589 0.00003 0.00000 -0.00062 -0.00062 1.58527 A29 1.57437 0.00003 0.00000 0.00012 0.00012 1.57449 A30 2.09384 0.00004 0.00000 0.00105 0.00105 2.09489 A31 2.09420 0.00001 0.00000 -0.00027 -0.00027 2.09393 A32 2.01226 -0.00003 0.00000 -0.00041 -0.00041 2.01184 D1 1.78502 -0.00001 0.00000 0.00048 0.00048 1.78550 D2 -1.74882 -0.00006 0.00000 -0.00081 -0.00081 -1.74963 D3 0.10686 0.00000 0.00000 -0.00026 -0.00026 0.10660 D4 -2.71658 0.00001 0.00000 0.00014 0.00014 -2.71644 D5 0.60458 -0.00002 0.00000 -0.00026 -0.00027 0.60431 D6 0.01246 -0.00002 0.00000 -0.00113 -0.00113 0.01133 D7 -2.94957 -0.00006 0.00000 -0.00153 -0.00153 -2.95110 D8 1.47332 0.00000 0.00000 -0.00064 -0.00064 1.47268 D9 -1.48871 -0.00004 0.00000 -0.00104 -0.00104 -1.48976 D10 -0.23506 -0.00001 0.00000 0.00048 0.00048 -0.23458 D11 -2.24111 -0.00001 0.00000 0.00044 0.00044 -2.24068 D12 1.94414 0.00003 0.00000 0.00104 0.00104 1.94518 D13 -2.16858 0.00003 0.00000 0.00147 0.00147 -2.16711 D14 -0.24000 -0.00002 0.00000 0.00040 0.00040 -0.23959 D15 2.04042 0.00001 0.00000 0.00121 0.00121 2.04163 D16 -0.00129 0.00004 0.00000 0.00139 0.00139 0.00009 D17 2.96242 0.00006 0.00000 0.00180 0.00180 2.96422 D18 -2.96555 0.00000 0.00000 0.00104 0.00104 -2.96451 D19 -0.00183 0.00002 0.00000 0.00146 0.00146 -0.00038 D20 2.95190 0.00002 0.00000 -0.00046 -0.00046 2.95144 D21 -0.60404 0.00001 0.00000 -0.00083 -0.00083 -0.60486 D22 1.04441 0.00001 0.00000 -0.00123 -0.00123 1.04318 D23 -0.00961 0.00000 0.00000 -0.00090 -0.00090 -0.01052 D24 2.71764 -0.00001 0.00000 -0.00127 -0.00127 2.71637 D25 -1.91710 -0.00001 0.00000 -0.00168 -0.00168 -1.91878 D26 -0.90527 0.00001 0.00000 0.00157 0.00157 -0.90369 D27 1.23246 0.00004 0.00000 0.00233 0.00233 1.23479 D28 -3.03836 0.00001 0.00000 0.00192 0.00192 -3.03644 D29 -3.05947 -0.00001 0.00000 0.00130 0.00130 -3.05817 D30 -0.92175 0.00002 0.00000 0.00206 0.00206 -0.91969 D31 1.09062 -0.00001 0.00000 0.00164 0.00164 1.09227 D32 1.21561 -0.00001 0.00000 0.00118 0.00118 1.21679 D33 -2.92985 0.00002 0.00000 0.00194 0.00194 -2.92791 D34 -0.91748 -0.00001 0.00000 0.00153 0.00153 -0.91595 D35 0.11065 0.00001 0.00000 -0.00019 -0.00019 0.11046 D36 1.58136 -0.00002 0.00000 0.00053 0.00053 1.58189 D37 -1.98374 -0.00001 0.00000 -0.00066 -0.00066 -1.98440 D38 -0.45588 -0.00001 0.00000 -0.00156 -0.00156 -0.45743 D39 -2.25684 0.00000 0.00000 -0.00099 -0.00099 -2.25783 D40 1.33075 -0.00003 0.00000 -0.00184 -0.00184 1.32891 D41 -1.78603 0.00002 0.00000 -0.00175 -0.00175 -1.78778 D42 2.69619 0.00003 0.00000 -0.00119 -0.00119 2.69500 D43 0.00060 0.00000 0.00000 -0.00204 -0.00204 -0.00144 D44 1.79887 0.00002 0.00000 -0.00025 -0.00025 1.79862 D45 -0.00209 0.00002 0.00000 0.00031 0.00031 -0.00178 D46 -2.69768 -0.00001 0.00000 -0.00054 -0.00054 -2.69822 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004077 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-5.594755D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433659 -0.450989 -0.142924 2 1 0 1.067206 -1.429637 -0.488948 3 1 0 2.514287 -0.407176 0.051635 4 6 0 0.730736 0.710272 -0.401577 5 1 0 1.261526 1.675607 -0.421902 6 6 0 -0.666292 0.719149 -0.428808 7 6 0 -1.393533 -0.432988 -0.197925 8 1 0 -1.183524 1.691182 -0.469195 9 1 0 -2.480322 -0.375223 -0.045960 10 1 0 -1.026193 -1.416003 -0.530203 11 6 0 0.670145 -0.892546 1.784496 12 1 0 1.215069 -1.848324 1.785996 13 1 0 1.216453 -0.040382 2.213800 14 6 0 -0.712510 -0.885033 1.756534 15 1 0 -1.266522 -0.027539 2.165152 16 1 0 -1.267020 -1.835059 1.734424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100805 0.000000 3 H 1.098876 1.852485 0.000000 4 C 1.381857 2.167961 2.152938 0.000000 5 H 2.151714 3.112041 2.476213 1.101827 0.000000 6 C 2.420898 2.761505 3.408153 1.397321 2.152055 7 C 2.827785 2.670812 3.915865 2.420958 3.397893 8 H 3.397794 3.847816 4.283477 2.152011 2.445557 9 H 3.915915 3.727329 4.995664 3.408175 4.283534 10 H 2.670601 2.093849 3.727099 2.761229 3.847524 11 C 2.119640 2.369530 2.576674 2.711386 3.437054 12 H 2.391873 2.317872 2.602476 3.400951 4.158733 13 H 2.402067 3.042557 2.548307 2.763983 3.145406 14 C 2.898686 2.916534 3.680658 3.047196 3.898626 15 H 3.577360 3.802159 4.348056 3.334892 3.998072 16 H 3.568439 3.249056 4.378232 3.877144 4.834053 6 7 8 9 10 6 C 0.000000 7 C 1.381885 0.000000 8 H 1.101821 2.151695 0.000000 9 H 2.152888 1.098881 2.476054 0.000000 10 H 2.167644 1.100757 3.111764 1.852622 0.000000 11 C 3.046693 2.898268 3.897547 3.680169 2.917089 12 H 3.877730 3.569863 4.833967 4.379727 3.251912 13 H 3.332415 3.575275 3.994580 4.345663 3.801493 14 C 2.711320 2.118502 3.436948 2.575665 2.368437 15 H 2.765221 2.400970 3.146534 2.546216 3.041469 16 H 3.400651 2.390771 4.159001 2.602497 2.315630 11 12 13 14 15 11 C 0.000000 12 H 1.100207 0.000000 13 H 1.099517 1.857868 0.000000 14 C 1.382959 2.155077 2.154861 0.000000 15 H 2.154952 3.101179 2.483484 1.099634 0.000000 16 H 2.154866 2.482661 3.101340 1.100236 1.858133 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 -0.387278 -1.413009 0.512644 2 1 0 -0.092023 -1.046693 1.507838 3 1 0 -0.278342 -2.497228 0.370765 4 6 0 -1.256941 -0.695723 -0.286554 5 1 0 -1.846138 -1.218497 -1.056994 6 6 0 -1.253368 0.701593 -0.286788 7 6 0 -0.379984 1.414767 0.512080 8 1 0 -1.839611 1.227051 -1.057647 9 1 0 -0.265893 2.498421 0.369893 10 1 0 -0.087230 1.047151 1.507479 11 6 0 1.454236 -0.694855 -0.252835 12 1 0 1.998782 -1.247028 0.527568 13 1 0 1.296253 -1.243755 -1.192350 14 6 0 1.457687 0.688099 -0.251442 15 1 0 1.304103 1.239716 -1.190232 16 1 0 2.003990 1.235625 0.531047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774750 3.8582428 2.4544874 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 125.0079291309 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= 8.787973 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427454 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070843 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.137D-02 DiagD=F ESCF= 3.025936 Diff=-0.449D-01 RMSDP= 0.245D-03. It= 5 PL= 0.547D-03 DiagD=F ESCF= 3.037709 Diff= 0.118D-01 RMSDP= 0.132D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037605 Diff=-0.104D-03 RMSDP= 0.151D-03. It= 7 PL= 0.586D-04 DiagD=F ESCF= 3.037514 Diff=-0.909D-04 RMSDP= 0.419D-04. It= 8 PL= 0.327D-04 DiagD=F ESCF= 3.037538 Diff= 0.244D-04 RMSDP= 0.317D-04. 3-point extrapolation. It= 9 PL= 0.194D-04 DiagD=F ESCF= 3.037533 Diff=-0.496D-05 RMSDP= 0.604D-04. It= 10 PL= 0.633D-04 DiagD=F ESCF= 3.037528 Diff=-0.494D-05 RMSDP= 0.403D-04. It= 11 PL= 0.240D-04 DiagD=F ESCF= 3.037537 Diff= 0.896D-05 RMSDP= 0.303D-04. It= 12 PL= 0.151D-04 DiagD=F ESCF= 3.037533 Diff=-0.455D-05 RMSDP= 0.638D-04. 3-point extrapolation. It= 13 PL= 0.259D-05 DiagD=F ESCF= 3.037520 Diff=-0.128D-04 RMSDP= 0.743D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037528 Diff= 0.796D-05 RMSDP= 0.543D-05. It= 15 PL= 0.129D-05 DiagD=F ESCF= 3.037527 Diff=-0.109D-05 RMSDP= 0.116D-04. It= 16 PL= 0.667D-06 DiagD=F ESCF= 3.037526 Diff=-0.419D-06 RMSDP= 0.129D-05. 4-point extrapolation. It= 17 PL= 0.442D-06 DiagD=F ESCF= 3.037527 Diff= 0.235D-06 RMSDP= 0.987D-06. It= 18 PL= 0.415D-06 DiagD=F ESCF= 3.037527 Diff= 0.146D-07 RMSDP= 0.681D-06. It= 19 PL= 0.207D-06 DiagD=F ESCF= 3.037527 Diff=-0.228D-07 RMSDP= 0.516D-06. It= 20 PL= 0.163D-06 DiagD=F ESCF= 3.037527 Diff=-0.131D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037527 Diff=-0.749D-09 RMSDP= 0.106D-05. It= 22 PL= 0.477D-06 DiagD=F ESCF= 3.037527 Diff=-0.297D-09 RMSDP= 0.447D-06. It= 23 PL= 0.130D-06 DiagD=F ESCF= 3.037527 Diff= 0.588D-09 RMSDP= 0.337D-06. It= 24 PL= 0.105D-06 DiagD=F ESCF= 3.037527 Diff=-0.554D-09 RMSDP= 0.857D-06. It= 25 PL= 0.425D-07 DiagD=F ESCF= 3.037527 Diff=-0.217D-08 RMSDP= 0.483D-07. Energy= 0.111629234980 NIter= 26. Dipole moment= 0.214720 -0.000475 0.049678 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082073 -0.000104767 0.000091609 2 1 0.000004136 0.000046377 0.000029994 3 1 0.000005450 -0.000008230 -0.000001998 4 6 0.000062220 0.000026578 -0.000023057 5 1 -0.000000716 -0.000000207 -0.000002730 6 6 -0.000058765 0.000088939 0.000014304 7 6 -0.000073701 -0.000063666 0.000001839 8 1 -0.000002170 0.000005952 -0.000019957 9 1 -0.000006835 -0.000024615 -0.000000333 10 1 -0.000025582 -0.000012919 -0.000010287 11 6 0.000043936 -0.000013726 -0.000101201 12 1 -0.000012547 0.000000212 -0.000060416 13 1 -0.000000191 0.000058337 0.000063179 14 6 -0.000049415 -0.000005763 -0.000031032 15 1 0.000033039 0.000004533 0.000027518 16 1 -0.000000933 0.000002965 0.000022568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104767 RMS 0.000042538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131043 RMS 0.000028437 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 8 9 10 11 12 13 14 15 Eigenvalues --- -0.05301 0.00111 0.01192 0.01309 0.01585 Eigenvalues --- 0.01829 0.02052 0.02133 0.02683 0.03016 Eigenvalues --- 0.03149 0.03483 0.03715 0.04811 0.05110 Eigenvalues --- 0.05137 0.05602 0.06500 0.06643 0.06902 Eigenvalues --- 0.07534 0.08418 0.10149 0.11864 0.11907 Eigenvalues --- 0.12745 0.14902 0.23730 0.28249 0.33084 Eigenvalues --- 0.34504 0.34725 0.35095 0.35677 0.36143 Eigenvalues --- 0.36846 0.37285 0.37714 0.44381 0.69576 Eigenvalues --- 0.73425 0.825161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00352 -0.00186 -0.08897 0.19940 0.21349 R6 R7 R8 R9 R10 1 0.00375 0.10752 -0.09528 0.00394 -0.00634 R11 R12 R13 R14 R15 1 -0.01130 0.53339 -0.00331 -0.00186 -0.10393 R16 R17 A1 A2 A3 1 -0.01134 -0.00882 0.01013 0.00507 -0.10649 A4 A5 A6 A7 A8 1 0.04490 0.05373 -0.08049 0.11388 0.00977 A9 A10 A11 A12 A13 1 0.05394 -0.05676 0.06906 -0.05778 0.00047 A14 A15 A16 A17 A18 1 0.04695 0.03555 -0.14037 0.01392 -0.00694 A19 A20 A21 A22 A23 1 -0.09266 -0.07046 -0.12079 0.01984 0.00060 A24 A25 A26 A27 A28 1 0.03410 0.03877 0.11963 -0.00158 -0.13745 A29 A30 A31 A32 D1 1 -0.11334 0.05153 0.04503 0.00826 -0.00261 D2 D3 D4 D5 D6 1 0.16880 -0.01875 -0.14199 -0.18155 0.02999 D7 D8 D9 D10 D11 1 -0.00957 0.04223 0.00267 0.03190 0.00746 D12 D13 D14 D15 D16 1 -0.04330 0.05283 0.03503 0.02313 -0.07377 D17 D18 D19 D20 D21 1 0.00157 -0.11933 -0.04399 -0.00073 0.27369 D22 D23 D24 D25 D26 1 0.08393 -0.07130 0.20312 0.01337 0.01481 D27 D28 D29 D30 D31 1 0.01027 0.01503 0.01662 0.01208 0.01683 D32 D33 D34 D35 D36 1 0.02310 0.01855 0.02331 -0.02173 -0.15738 D37 D38 D39 D40 D41 1 0.02959 0.01259 0.16092 -0.10855 0.08242 D42 D43 D44 D45 D46 1 0.23075 -0.03872 -0.10541 0.04292 -0.22655 RFO step: Lambda0=2.436449473D-08 Lambda=-5.11255269D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106292 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 -0.00003 0.00000 -0.00003 -0.00003 2.08019 R2 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 R3 2.61133 0.00007 0.00000 0.00017 0.00017 2.61150 R4 4.53925 -0.00002 0.00000 0.00019 0.00019 4.53944 R5 4.47776 -0.00006 0.00000 -0.00079 -0.00079 4.47697 R6 2.08215 0.00000 0.00000 -0.00001 -0.00001 2.08215 R7 2.64055 0.00013 0.00000 0.00057 0.00057 2.64113 R8 2.61138 0.00010 0.00000 -0.00009 -0.00009 2.61129 R9 2.08214 0.00001 0.00000 0.00003 0.00003 2.08217 R10 2.07658 0.00001 0.00000 -0.00002 -0.00002 2.07657 R11 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R12 4.00339 0.00002 0.00000 0.00188 0.00188 4.00526 R13 2.07909 -0.00001 0.00000 -0.00001 -0.00001 2.07908 R14 2.07779 0.00007 0.00000 0.00027 0.00027 2.07806 R15 2.61341 0.00005 0.00000 -0.00005 -0.00005 2.61336 R16 2.07801 0.00000 0.00000 -0.00005 -0.00005 2.07795 R17 2.07914 0.00000 0.00000 -0.00008 -0.00008 2.07907 A1 2.00256 0.00000 0.00000 -0.00012 -0.00012 2.00244 A2 2.11640 -0.00002 0.00000 -0.00045 -0.00045 2.11595 A3 2.01559 0.00003 0.00000 0.00059 0.00059 2.01618 A4 2.09424 0.00002 0.00000 0.00024 0.00024 2.09448 A5 1.47906 0.00001 0.00000 0.00052 0.00052 1.47959 A6 1.56479 -0.00002 0.00000 -0.00016 -0.00016 1.56463 A7 1.10703 -0.00001 0.00000 -0.00049 -0.00049 1.10654 A8 2.08824 -0.00001 0.00000 -0.00009 -0.00009 2.08816 A9 2.11479 0.00003 0.00000 0.00035 0.00035 2.11514 A10 2.06657 -0.00002 0.00000 -0.00035 -0.00035 2.06622 A11 2.11485 0.00000 0.00000 0.00030 0.00030 2.11515 A12 2.06650 -0.00001 0.00000 -0.00029 -0.00029 2.06622 A13 2.08818 0.00000 0.00000 0.00011 0.00011 2.08829 A14 2.09411 0.00002 0.00000 0.00046 0.00046 2.09457 A15 2.11590 0.00001 0.00000 0.00016 0.00016 2.11606 A16 1.73439 -0.00004 0.00000 0.00020 0.00020 1.73459 A17 2.00285 -0.00002 0.00000 -0.00030 -0.00030 2.00254 A18 1.77375 0.00003 0.00000 -0.00005 -0.00005 1.77370 A19 1.55145 0.00000 0.00000 -0.00102 -0.00102 1.55043 A20 1.28846 -0.00004 0.00000 -0.00012 -0.00012 1.28834 A21 2.05673 0.00001 0.00000 0.00111 0.00111 2.05783 A22 1.72072 0.00004 0.00000 -0.00020 -0.00020 1.72052 A23 2.01160 0.00003 0.00000 0.00048 0.00048 2.01208 A24 2.09431 -0.00001 0.00000 -0.00022 -0.00022 2.09409 A25 2.09490 -0.00003 0.00000 -0.00056 -0.00056 2.09433 A26 1.08079 -0.00003 0.00000 -0.00091 -0.00091 1.07988 A27 1.91900 0.00003 0.00000 0.00012 0.00012 1.91912 A28 1.58527 0.00002 0.00000 -0.00008 -0.00008 1.58519 A29 1.57449 -0.00002 0.00000 -0.00040 -0.00040 1.57409 A30 2.09489 -0.00003 0.00000 -0.00029 -0.00029 2.09460 A31 2.09393 0.00001 0.00000 0.00012 0.00012 2.09405 A32 2.01184 0.00001 0.00000 0.00034 0.00034 2.01219 D1 1.78550 0.00002 0.00000 0.00020 0.00020 1.78570 D2 -1.74963 0.00002 0.00000 -0.00061 -0.00061 -1.75024 D3 0.10660 0.00000 0.00000 -0.00067 -0.00067 0.10593 D4 -2.71644 0.00001 0.00000 0.00039 0.00039 -2.71605 D5 0.60431 0.00003 0.00000 0.00099 0.00099 0.60530 D6 0.01133 0.00000 0.00000 -0.00055 -0.00055 0.01078 D7 -2.95110 0.00002 0.00000 0.00005 0.00005 -2.95106 D8 1.47268 0.00000 0.00000 -0.00006 -0.00006 1.47262 D9 -1.48976 0.00001 0.00000 0.00054 0.00054 -1.48921 D10 -0.23458 0.00001 0.00000 0.00152 0.00152 -0.23306 D11 -2.24068 0.00000 0.00000 0.00133 0.00133 -2.23935 D12 1.94518 -0.00002 0.00000 0.00111 0.00111 1.94628 D13 -2.16711 -0.00001 0.00000 0.00113 0.00113 -2.16598 D14 -0.23959 0.00001 0.00000 0.00149 0.00149 -0.23810 D15 2.04163 0.00001 0.00000 0.00131 0.00131 2.04294 D16 0.00009 -0.00001 0.00000 -0.00058 -0.00058 -0.00049 D17 2.96422 -0.00001 0.00000 0.00025 0.00025 2.96447 D18 -2.96451 0.00000 0.00000 -0.00002 -0.00002 -2.96452 D19 -0.00038 0.00000 0.00000 0.00082 0.00082 0.00044 D20 2.95144 -0.00002 0.00000 -0.00085 -0.00085 2.95059 D21 -0.60486 -0.00001 0.00000 -0.00003 -0.00003 -0.60489 D22 1.04318 -0.00003 0.00000 -0.00109 -0.00109 1.04209 D23 -0.01052 -0.00001 0.00000 -0.00166 -0.00166 -0.01217 D24 2.71637 -0.00001 0.00000 -0.00084 -0.00084 2.71553 D25 -1.91878 -0.00003 0.00000 -0.00190 -0.00190 -1.92068 D26 -0.90369 0.00001 0.00000 0.00230 0.00230 -0.90140 D27 1.23479 -0.00001 0.00000 0.00198 0.00198 1.23677 D28 -3.03644 0.00000 0.00000 0.00231 0.00231 -3.03413 D29 -3.05817 0.00000 0.00000 0.00175 0.00175 -3.05642 D30 -0.91969 -0.00002 0.00000 0.00143 0.00143 -0.91826 D31 1.09227 -0.00001 0.00000 0.00177 0.00177 1.09403 D32 1.21679 0.00002 0.00000 0.00229 0.00229 1.21908 D33 -2.92791 0.00000 0.00000 0.00197 0.00197 -2.92594 D34 -0.91595 0.00001 0.00000 0.00230 0.00230 -0.91365 D35 0.11046 -0.00001 0.00000 -0.00066 -0.00066 0.10980 D36 1.58189 -0.00003 0.00000 -0.00011 -0.00011 1.58179 D37 -1.98440 -0.00005 0.00000 -0.00090 -0.00090 -1.98530 D38 -0.45743 0.00001 0.00000 -0.00177 -0.00177 -0.45920 D39 -2.25783 -0.00003 0.00000 -0.00161 -0.00161 -2.25944 D40 1.32891 0.00000 0.00000 -0.00213 -0.00213 1.32679 D41 -1.78778 0.00002 0.00000 -0.00151 -0.00151 -1.78930 D42 2.69500 -0.00001 0.00000 -0.00135 -0.00135 2.69365 D43 -0.00144 0.00002 0.00000 -0.00187 -0.00187 -0.00331 D44 1.79862 0.00004 0.00000 -0.00084 -0.00084 1.79778 D45 -0.00178 0.00000 0.00000 -0.00068 -0.00068 -0.00246 D46 -2.69822 0.00003 0.00000 -0.00120 -0.00120 -2.69942 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-2.435108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433812 -0.451307 -0.142274 2 1 0 1.067315 -1.429862 -0.488463 3 1 0 2.514454 -0.407709 0.052268 4 6 0 0.730963 0.709892 -0.401874 5 1 0 1.261843 1.675170 -0.422447 6 6 0 -0.666362 0.719380 -0.429149 7 6 0 -1.394444 -0.432126 -0.198066 8 1 0 -1.182879 1.691766 -0.470594 9 1 0 -2.481096 -0.373939 -0.045358 10 1 0 -1.027953 -1.415566 -0.530038 11 6 0 0.670483 -0.892037 1.784409 12 1 0 1.216214 -1.847350 1.786117 13 1 0 1.215450 -0.039053 2.214158 14 6 0 -0.712155 -0.886006 1.756603 15 1 0 -1.266771 -0.029434 2.166255 16 1 0 -1.265708 -1.836508 1.733047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100789 0.000000 3 H 1.098879 1.852403 0.000000 4 C 1.381945 2.167759 2.153164 0.000000 5 H 2.151738 3.111820 2.476444 1.101825 0.000000 6 C 2.421474 2.761955 3.408765 1.397624 2.152104 7 C 2.828871 2.672090 3.916981 2.421384 3.398073 8 H 3.398180 3.848149 4.283859 2.152112 2.445251 9 H 3.916871 3.728610 4.996618 3.408683 4.283764 10 H 2.672160 2.095728 3.728739 2.761844 3.848037 11 C 2.118731 2.369110 2.575871 2.711027 3.436637 12 H 2.390602 2.317366 2.600812 3.400333 4.157883 13 H 2.402167 3.043100 2.548938 2.763923 3.145219 14 C 2.898253 2.915924 3.680289 3.047705 3.899301 15 H 3.577769 3.802195 4.348527 3.336590 4.000118 16 H 3.566934 3.247070 4.376769 3.876692 4.833896 6 7 8 9 10 6 C 0.000000 7 C 1.381835 0.000000 8 H 1.101835 2.151732 0.000000 9 H 2.153114 1.098871 2.476557 0.000000 10 H 2.167700 1.100761 3.111760 1.852438 0.000000 11 C 3.046910 2.899249 3.898208 3.680887 2.918121 12 H 3.878092 3.571467 4.834639 4.381249 3.253812 13 H 3.332193 3.575595 3.994447 4.345345 3.802402 14 C 2.712356 2.119494 3.439026 2.576515 2.368309 15 H 2.767189 2.401765 3.150007 2.546469 3.041118 16 H 3.401010 2.391246 4.160722 2.603652 2.314147 11 12 13 14 15 11 C 0.000000 12 H 1.100204 0.000000 13 H 1.099661 1.858268 0.000000 14 C 1.382931 2.154915 2.154611 0.000000 15 H 2.154726 3.100732 2.482702 1.099605 0.000000 16 H 2.154878 2.482513 3.101364 1.100195 1.858275 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 0.381259 1.414545 0.512683 2 1 0 0.087501 1.046979 1.507840 3 1 0 0.268180 2.498381 0.371096 4 6 0 1.254372 0.700647 -0.285939 5 1 0 1.841831 1.225780 -1.056098 6 6 0 1.256393 -0.696975 -0.286794 7 6 0 0.385814 -1.414322 0.511312 8 1 0 1.845714 -1.219468 -1.057342 9 1 0 0.275415 -2.498231 0.368231 10 1 0 0.091123 -1.048746 1.506896 11 6 0 -1.456436 0.689780 -0.253224 12 1 0 -2.002968 1.240646 0.526711 13 1 0 -1.300356 1.238029 -1.193605 14 6 0 -1.455722 -0.693149 -0.250862 15 1 0 -1.301416 -1.244670 -1.189555 16 1 0 -1.999108 -1.241856 0.532771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763421 3.8579588 2.4536057 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 124.9981334361 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= 100.632775 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.907358 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.240D-01 DiagD=F ESCF= 5.995766 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.597D-02 DiagD=F ESCF= -0.978430 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.492D-02 DiagD=F ESCF= 3.114886 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050126 Diff=-0.648D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036587 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.162D-03 DiagD=F ESCF= 3.038954 Diff= 0.237D-02 RMSDP= 0.372D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038309 Diff=-0.644D-03 RMSDP= 0.664D-03. It= 10 PL= 0.670D-04 DiagD=F ESCF= 3.036909 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037583 Diff= 0.673D-03 RMSDP= 0.716D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037558 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037512 Diff=-0.460D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037531 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.617D-05 DiagD=F ESCF= 3.037532 Diff= 0.765D-06 RMSDP= 0.605D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037519 Diff=-0.126D-04 RMSDP= 0.328D-05. It= 17 PL= 0.541D-05 DiagD=F ESCF= 3.037529 Diff= 0.948D-05 RMSDP= 0.539D-05. It= 18 PL= 0.192D-05 DiagD=F ESCF= 3.037529 Diff=-0.127D-06 RMSDP= 0.654D-05. It= 19 PL= 0.897D-06 DiagD=F ESCF= 3.037528 Diff=-0.149D-06 RMSDP= 0.219D-05. It= 20 PL= 0.554D-06 DiagD=F ESCF= 3.037528 Diff= 0.325D-07 RMSDP= 0.141D-05. 3-point extrapolation. It= 21 PL= 0.371D-06 DiagD=F ESCF= 3.037528 Diff=-0.938D-08 RMSDP= 0.306D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037528 Diff=-0.749D-08 RMSDP= 0.153D-05. It= 23 PL= 0.551D-06 DiagD=F ESCF= 3.037528 Diff= 0.144D-07 RMSDP= 0.134D-05. It= 24 PL= 0.354D-06 DiagD=F ESCF= 3.037528 Diff=-0.824D-08 RMSDP= 0.302D-05. It= 25 PL= 0.275D-06 DiagD=F ESCF= 3.037528 Diff=-0.270D-07 RMSDP= 0.351D-06. It= 26 PL= 0.132D-06 DiagD=F ESCF= 3.037528 Diff= 0.170D-07 RMSDP= 0.143D-06. It= 27 PL= 0.443D-07 DiagD=F ESCF= 3.037528 Diff=-0.106D-09 RMSDP= 0.157D-06. It= 28 PL= 0.255D-07 DiagD=F ESCF= 3.037528 Diff=-0.991D-10 RMSDP= 0.572D-07. Energy= 0.111629301321 NIter= 29. Dipole moment= -0.214746 0.000062 0.049624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060590 -0.000002173 -0.000030288 2 1 -0.000014801 0.000011831 0.000029681 3 1 -0.000001758 0.000020341 0.000000453 4 6 -0.000184300 -0.000024537 0.000047107 5 1 0.000001024 -0.000001631 -0.000010624 6 6 0.000225749 0.000016779 -0.000014935 7 6 0.000022685 -0.000071029 0.000021453 8 1 0.000001147 -0.000006541 0.000020182 9 1 0.000001707 0.000015109 -0.000011419 10 1 0.000009876 0.000003941 -0.000013061 11 6 0.000044056 0.000027305 -0.000009158 12 1 0.000019581 0.000006123 -0.000040390 13 1 0.000000600 -0.000032481 0.000024675 14 6 -0.000040511 0.000027168 -0.000037426 15 1 -0.000008881 0.000007907 -0.000014296 16 1 -0.000015585 0.000001889 0.000038047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225749 RMS 0.000048744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000224235 RMS 0.000027585 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 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.05415 0.00124 0.01216 0.01297 0.01668 Eigenvalues --- 0.01842 0.02033 0.02154 0.02703 0.03012 Eigenvalues --- 0.03128 0.03456 0.03705 0.04825 0.05099 Eigenvalues --- 0.05137 0.05621 0.06486 0.06628 0.06867 Eigenvalues --- 0.07498 0.08475 0.10119 0.11896 0.11908 Eigenvalues --- 0.12736 0.14934 0.23760 0.28218 0.33087 Eigenvalues --- 0.34505 0.34753 0.35096 0.35678 0.36143 Eigenvalues --- 0.36848 0.37285 0.37715 0.44635 0.69597 Eigenvalues --- 0.73411 0.825911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00294 -0.00200 -0.09038 0.20428 0.22814 R6 R7 R8 R9 R10 1 0.00380 0.10652 -0.09549 0.00378 -0.00623 R11 R12 R13 R14 R15 1 -0.01148 0.52087 -0.00344 -0.00286 -0.10526 R16 R17 A1 A2 A3 1 -0.01097 -0.00851 0.01027 0.00855 -0.10943 A4 A5 A6 A7 A8 1 0.04397 0.04829 -0.07939 0.11632 0.01028 A9 A10 A11 A12 A13 1 0.05299 -0.05572 0.06762 -0.05683 -0.00026 A14 A15 A16 A17 A18 1 0.04460 0.03382 -0.14416 0.01559 -0.00786 A19 A20 A21 A22 A23 1 -0.08169 -0.06954 -0.12957 0.02322 -0.00079 A24 A25 A26 A27 A28 1 0.03474 0.04142 0.12620 -0.00046 -0.13553 A29 A30 A31 A32 D1 1 -0.11133 0.05083 0.04465 0.00703 -0.00454 D2 D3 D4 D5 D6 1 0.17335 -0.01259 -0.14132 -0.18476 0.03780 D7 D8 D9 D10 D11 1 -0.00564 0.04444 0.00100 0.01787 -0.00368 D12 D13 D14 D15 D16 1 -0.05369 0.03960 0.02146 0.01004 -0.07150 D17 D18 D19 D20 D21 1 -0.00376 -0.12085 -0.05311 0.00416 0.27291 D22 D23 D24 D25 D26 1 0.09346 -0.05892 0.20983 0.03038 -0.00411 D27 D28 D29 D30 D31 1 -0.00829 -0.00462 0.00191 -0.00226 0.00141 D32 D33 D34 D35 D36 1 0.00430 0.00012 0.00380 -0.01588 -0.15495 D37 D38 D39 D40 D41 1 0.03638 0.02820 0.17367 -0.08986 0.09507 D42 D43 D44 D45 D46 1 0.24055 -0.02298 -0.09677 0.04870 -0.21483 RFO step: Lambda0=3.674247235D-08 Lambda=-6.09388568D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166469 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 -0.00001 0.00000 -0.00002 -0.00002 2.08017 R2 2.07658 0.00000 0.00000 -0.00005 -0.00005 2.07653 R3 2.61150 -0.00005 0.00000 -0.00008 -0.00008 2.61141 R4 4.53944 -0.00001 0.00000 -0.00067 -0.00067 4.53876 R5 4.47697 -0.00002 0.00000 0.00115 0.00115 4.47812 R6 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R7 2.64113 -0.00022 0.00000 0.00000 0.00000 2.64112 R8 2.61129 0.00001 0.00000 0.00008 0.00008 2.61137 R9 2.08217 -0.00001 0.00000 -0.00003 -0.00003 2.08214 R10 2.07657 0.00000 0.00000 0.00002 0.00002 2.07659 R11 2.08014 0.00000 0.00000 -0.00002 -0.00002 2.08012 R12 4.00526 -0.00003 0.00000 -0.00127 -0.00127 4.00400 R13 2.07908 0.00000 0.00000 -0.00003 -0.00003 2.07905 R14 2.07806 -0.00003 0.00000 -0.00008 -0.00008 2.07798 R15 2.61336 0.00003 0.00000 -0.00007 -0.00007 2.61329 R16 2.07795 0.00001 0.00000 0.00006 0.00006 2.07801 R17 2.07907 0.00001 0.00000 0.00003 0.00003 2.07910 A1 2.00244 0.00001 0.00000 0.00036 0.00036 2.00280 A2 2.11595 0.00001 0.00000 -0.00026 -0.00026 2.11569 A3 2.01618 0.00001 0.00000 -0.00020 -0.00020 2.01598 A4 2.09448 -0.00002 0.00000 0.00011 0.00011 2.09459 A5 1.47959 -0.00001 0.00000 -0.00094 -0.00094 1.47865 A6 1.56463 0.00000 0.00000 0.00058 0.00058 1.56522 A7 1.10654 -0.00001 0.00000 0.00021 0.00021 1.10675 A8 2.08816 0.00000 0.00000 0.00009 0.00009 2.08825 A9 2.11514 0.00000 0.00000 -0.00011 -0.00011 2.11503 A10 2.06622 0.00000 0.00000 0.00003 0.00003 2.06625 A11 2.11515 0.00001 0.00000 -0.00015 -0.00015 2.11499 A12 2.06622 0.00000 0.00000 0.00010 0.00010 2.06632 A13 2.08829 -0.00001 0.00000 0.00000 0.00000 2.08829 A14 2.09457 -0.00001 0.00000 -0.00016 -0.00016 2.09441 A15 2.11606 0.00000 0.00000 0.00006 0.00006 2.11611 A16 1.73459 -0.00001 0.00000 -0.00090 -0.00090 1.73369 A17 2.00254 0.00001 0.00000 0.00005 0.00005 2.00259 A18 1.77370 -0.00001 0.00000 -0.00002 -0.00002 1.77368 A19 1.55043 0.00003 0.00000 0.00117 0.00117 1.55160 A20 1.28834 0.00000 0.00000 -0.00027 -0.00027 1.28807 A21 2.05783 0.00002 0.00000 -0.00139 -0.00139 2.05644 A22 1.72052 -0.00002 0.00000 0.00091 0.00091 1.72144 A23 2.01208 -0.00001 0.00000 0.00003 0.00003 2.01211 A24 2.09409 0.00001 0.00000 0.00009 0.00009 2.09419 A25 2.09433 0.00000 0.00000 0.00017 0.00017 2.09450 A26 1.07988 -0.00002 0.00000 0.00099 0.00099 1.08087 A27 1.91912 -0.00004 0.00000 -0.00011 -0.00011 1.91901 A28 1.58519 0.00002 0.00000 0.00036 0.00037 1.58556 A29 1.57409 0.00002 0.00000 0.00004 0.00004 1.57413 A30 2.09460 0.00000 0.00000 -0.00014 -0.00014 2.09446 A31 2.09405 0.00001 0.00000 0.00016 0.00016 2.09421 A32 2.01219 -0.00001 0.00000 -0.00015 -0.00015 2.01204 D1 1.78570 -0.00001 0.00000 -0.00013 -0.00013 1.78557 D2 -1.75024 -0.00001 0.00000 0.00047 0.00047 -1.74977 D3 0.10593 0.00000 0.00000 0.00093 0.00093 0.10686 D4 -2.71605 0.00000 0.00000 -0.00027 -0.00027 -2.71631 D5 0.60530 -0.00002 0.00000 -0.00034 -0.00034 0.60497 D6 0.01078 0.00000 0.00000 0.00041 0.00041 0.01119 D7 -2.95106 -0.00002 0.00000 0.00034 0.00035 -2.95071 D8 1.47262 -0.00001 0.00000 -0.00034 -0.00034 1.47228 D9 -1.48921 -0.00003 0.00000 -0.00041 -0.00041 -1.48962 D10 -0.23306 0.00000 0.00000 -0.00204 -0.00204 -0.23510 D11 -2.23935 -0.00001 0.00000 -0.00197 -0.00197 -2.24132 D12 1.94628 0.00001 0.00000 -0.00207 -0.00207 1.94421 D13 -2.16598 0.00001 0.00000 -0.00201 -0.00201 -2.16799 D14 -0.23810 0.00000 0.00000 -0.00194 -0.00194 -0.24004 D15 2.04294 -0.00001 0.00000 -0.00187 -0.00187 2.04107 D16 -0.00049 0.00000 0.00000 0.00033 0.00033 -0.00016 D17 2.96447 0.00001 0.00000 0.00000 0.00000 2.96447 D18 -2.96452 -0.00002 0.00000 0.00026 0.00026 -2.96426 D19 0.00044 -0.00001 0.00000 -0.00008 -0.00008 0.00037 D20 2.95059 0.00002 0.00000 0.00067 0.00067 2.95126 D21 -0.60489 0.00001 0.00000 0.00051 0.00051 -0.60438 D22 1.04209 0.00004 0.00000 0.00136 0.00136 1.04344 D23 -0.01217 0.00001 0.00000 0.00100 0.00100 -0.01118 D24 2.71553 0.00000 0.00000 0.00084 0.00084 2.71637 D25 -1.92068 0.00003 0.00000 0.00169 0.00168 -1.91899 D26 -0.90140 0.00000 0.00000 -0.00358 -0.00358 -0.90498 D27 1.23677 0.00000 0.00000 -0.00360 -0.00360 1.23316 D28 -3.03413 -0.00001 0.00000 -0.00375 -0.00375 -3.03788 D29 -3.05642 0.00001 0.00000 -0.00308 -0.00308 -3.05950 D30 -0.91826 0.00001 0.00000 -0.00310 -0.00310 -0.92136 D31 1.09403 0.00000 0.00000 -0.00325 -0.00325 1.09079 D32 1.21908 0.00000 0.00000 -0.00338 -0.00338 1.21570 D33 -2.92594 0.00000 0.00000 -0.00340 -0.00340 -2.92934 D34 -0.91365 -0.00001 0.00000 -0.00355 -0.00355 -0.91720 D35 0.10980 0.00000 0.00000 0.00085 0.00085 0.11065 D36 1.58179 0.00000 0.00000 -0.00005 -0.00005 1.58174 D37 -1.98530 0.00001 0.00000 0.00068 0.00068 -1.98462 D38 -0.45920 0.00001 0.00000 0.00318 0.00318 -0.45602 D39 -2.25944 0.00001 0.00000 0.00287 0.00287 -2.25657 D40 1.32679 0.00001 0.00000 0.00324 0.00324 1.33002 D41 -1.78930 0.00003 0.00000 0.00298 0.00298 -1.78631 D42 2.69365 0.00003 0.00000 0.00267 0.00267 2.69632 D43 -0.00331 0.00002 0.00000 0.00304 0.00304 -0.00027 D44 1.79778 0.00002 0.00000 0.00223 0.00223 1.80001 D45 -0.00246 0.00002 0.00000 0.00192 0.00192 -0.00054 D46 -2.69942 0.00002 0.00000 0.00229 0.00229 -2.69713 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.006420 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-2.863831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434174 -0.450713 -0.142688 2 1 0 1.067881 -1.429093 -0.489553 3 1 0 2.514690 -0.406743 0.052321 4 6 0 0.730709 0.710259 -0.401400 5 1 0 1.260965 1.675895 -0.421222 6 6 0 -0.666619 0.718817 -0.428763 7 6 0 -1.393780 -0.433434 -0.198248 8 1 0 -1.183890 1.690818 -0.469452 9 1 0 -2.480582 -0.376106 -0.046197 10 1 0 -1.026297 -1.416489 -0.530231 11 6 0 0.670197 -0.893026 1.784222 12 1 0 1.214265 -1.849268 1.784948 13 1 0 1.216947 -0.041234 2.213968 14 6 0 -0.712394 -0.884452 1.756672 15 1 0 -1.265202 -0.026036 2.164987 16 1 0 -1.267900 -1.833882 1.735229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100778 0.000000 3 H 1.098852 1.852588 0.000000 4 C 1.381901 2.167552 2.153170 0.000000 5 H 2.151754 3.111736 2.476580 1.101825 0.000000 6 C 2.421357 2.761467 3.408673 1.397622 2.152124 7 C 2.828553 2.671324 3.916585 2.421314 3.398038 8 H 3.398115 3.847690 4.283865 2.152165 2.445376 9 H 3.916655 3.727859 4.996337 3.408628 4.283751 10 H 2.671484 2.094611 3.727940 2.761652 3.847894 11 C 2.119501 2.369720 2.576453 2.711296 3.436910 12 H 2.391673 2.317614 2.602687 3.400753 4.158863 13 H 2.401810 3.042598 2.547637 2.764294 3.145584 14 C 2.898871 2.917454 3.680637 3.046789 3.897787 15 H 3.576639 3.802424 4.346939 3.333486 3.995819 16 H 3.569444 3.251059 4.379143 3.877147 4.833629 6 7 8 9 10 6 C 0.000000 7 C 1.381877 0.000000 8 H 1.101821 2.151756 0.000000 9 H 2.153062 1.098883 2.476435 0.000000 10 H 2.167763 1.100751 3.111894 1.852466 0.000000 11 C 3.046706 2.898519 3.897811 3.680359 2.916984 12 H 3.877281 3.569251 4.833806 4.378949 3.250765 13 H 3.333096 3.576102 3.995593 4.346516 3.801855 14 C 2.710848 2.118824 3.436561 2.575896 2.368866 15 H 2.764172 2.401538 3.145547 2.547357 3.042144 16 H 3.400099 2.390697 4.158266 2.601765 2.316225 11 12 13 14 15 11 C 0.000000 12 H 1.100186 0.000000 13 H 1.099622 1.858239 0.000000 14 C 1.382892 2.154921 2.154644 0.000000 15 H 2.154628 3.101026 2.482679 1.099634 0.000000 16 H 2.154955 2.482711 3.101168 1.100211 1.858226 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 -0.385651 -1.413917 0.512378 2 1 0 -0.091735 -1.047288 1.507821 3 1 0 -0.275152 -2.497919 0.370233 4 6 0 -1.255975 -0.697202 -0.286688 5 1 0 -1.844262 -1.220227 -1.057649 6 6 0 -1.253966 0.700419 -0.286738 7 6 0 -0.381707 1.414634 0.512415 8 1 0 -1.841003 1.225147 -1.057490 9 1 0 -0.268558 2.498413 0.370424 10 1 0 -0.088324 1.047320 1.507735 11 6 0 1.455098 -0.693209 -0.252153 12 1 0 1.999904 -1.243789 0.529165 13 1 0 1.298389 -1.242851 -1.191570 14 6 0 1.456638 0.689682 -0.252013 15 1 0 1.301657 1.239826 -1.191438 16 1 0 2.002462 1.238921 0.529572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760950 3.8587692 2.4543548 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 125.0040142966 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= 100.624723 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.904590 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.995048 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.598D-02 DiagD=F ESCF= -0.977468 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.491D-02 DiagD=F ESCF= 3.114849 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050111 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036582 Diff=-0.135D-01 RMSDP= 0.551D-03. It= 8 PL= 0.161D-03 DiagD=F ESCF= 3.038947 Diff= 0.236D-02 RMSDP= 0.372D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038303 Diff=-0.644D-03 RMSDP= 0.664D-03. It= 10 PL= 0.669D-04 DiagD=F ESCF= 3.036906 Diff=-0.140D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037578 Diff= 0.671D-03 RMSDP= 0.716D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037553 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037507 Diff=-0.461D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.585D-05 DiagD=F ESCF= 3.037526 Diff= 0.193D-04 RMSDP= 0.159D-04. It= 15 PL= 0.616D-05 DiagD=F ESCF= 3.037527 Diff= 0.769D-06 RMSDP= 0.604D-04. It= 16 PL= 0.290D-05 DiagD=F ESCF= 3.037514 Diff=-0.126D-04 RMSDP= 0.326D-05. It= 17 PL= 0.540D-05 DiagD=F ESCF= 3.037524 Diff= 0.943D-05 RMSDP= 0.536D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037524 Diff=-0.126D-06 RMSDP= 0.650D-05. It= 19 PL= 0.896D-06 DiagD=F ESCF= 3.037524 Diff=-0.147D-06 RMSDP= 0.218D-05. It= 20 PL= 0.542D-06 DiagD=F ESCF= 3.037524 Diff= 0.319D-07 RMSDP= 0.140D-05. 3-point extrapolation. It= 21 PL= 0.371D-06 DiagD=F ESCF= 3.037524 Diff=-0.928D-08 RMSDP= 0.305D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037524 Diff=-0.740D-08 RMSDP= 0.152D-05. It= 23 PL= 0.548D-06 DiagD=F ESCF= 3.037524 Diff= 0.142D-07 RMSDP= 0.133D-05. It= 24 PL= 0.347D-06 DiagD=F ESCF= 3.037524 Diff=-0.815D-08 RMSDP= 0.302D-05. It= 25 PL= 0.259D-06 DiagD=F ESCF= 3.037524 Diff=-0.268D-07 RMSDP= 0.347D-06. It= 26 PL= 0.135D-06 DiagD=F ESCF= 3.037524 Diff= 0.170D-07 RMSDP= 0.141D-06. It= 27 PL= 0.431D-07 DiagD=F ESCF= 3.037524 Diff=-0.973D-10 RMSDP= 0.150D-06. It= 28 PL= 0.249D-07 DiagD=F ESCF= 3.037524 Diff=-0.951D-10 RMSDP= 0.566D-07. Energy= 0.111629121593 NIter= 29. Dipole moment= 0.214625 -0.000093 0.049740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074529 0.000006810 -0.000024558 2 1 0.000017932 -0.000006560 0.000057527 3 1 0.000002406 0.000006383 -0.000009180 4 6 -0.000149882 -0.000001102 0.000040528 5 1 0.000000674 -0.000003180 -0.000008964 6 6 0.000192894 -0.000004830 -0.000038831 7 6 -0.000004744 0.000006339 -0.000007756 8 1 0.000001924 -0.000003852 0.000001583 9 1 -0.000000078 0.000005555 -0.000008567 10 1 0.000003884 -0.000003123 0.000002665 11 6 0.000057598 0.000011665 -0.000034531 12 1 0.000017588 0.000008596 -0.000036107 13 1 0.000006444 -0.000012368 0.000025983 14 6 -0.000064066 -0.000003052 0.000014613 15 1 -0.000005743 -0.000008195 0.000019334 16 1 -0.000002303 0.000000915 0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192894 RMS 0.000042150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179023 RMS 0.000023306 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 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.05502 0.00280 0.01104 0.01291 0.01634 Eigenvalues --- 0.01847 0.02002 0.02150 0.02721 0.02981 Eigenvalues --- 0.03099 0.03404 0.03694 0.04804 0.05109 Eigenvalues --- 0.05126 0.05577 0.06508 0.06598 0.06845 Eigenvalues --- 0.07449 0.08553 0.10015 0.11902 0.11917 Eigenvalues --- 0.12646 0.14955 0.23553 0.28191 0.33072 Eigenvalues --- 0.34507 0.34797 0.35098 0.35677 0.36144 Eigenvalues --- 0.36847 0.37286 0.37716 0.44967 0.69640 Eigenvalues --- 0.73364 0.826181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00213 -0.00157 -0.09120 0.19814 0.24401 R6 R7 R8 R9 R10 1 0.00389 0.10735 -0.09661 0.00365 -0.00675 R11 R12 R13 R14 R15 1 -0.01111 0.52373 -0.00348 -0.00331 -0.10713 R16 R17 A1 A2 A3 1 -0.01109 -0.00834 0.00543 0.01199 -0.10144 A4 A5 A6 A7 A8 1 0.04252 0.04830 -0.08108 0.11068 0.01048 A9 A10 A11 A12 A13 1 0.05337 -0.05597 0.06636 -0.05722 0.00100 A14 A15 A16 A17 A18 1 0.04764 0.02891 -0.13952 0.01725 -0.01032 A19 A20 A21 A22 A23 1 -0.08402 -0.06249 -0.13509 0.02202 -0.00082 A24 A25 A26 A27 A28 1 0.03417 0.04207 0.12997 0.00064 -0.13900 A29 A30 A31 A32 D1 1 -0.11395 0.05203 0.04478 0.00787 -0.00378 D2 D3 D4 D5 D6 1 0.16630 -0.01340 -0.12818 -0.17372 0.04205 D7 D8 D9 D10 D11 1 -0.00349 0.04782 0.00228 0.01981 0.00260 D12 D13 D14 D15 D16 1 -0.04620 0.03919 0.02510 0.00990 -0.07201 D17 D18 D19 D20 D21 1 -0.00675 -0.12348 -0.05821 0.00180 0.27020 D22 D23 D24 D25 D26 1 0.08979 -0.05859 0.20982 0.02940 0.00466 D27 D28 D29 D30 D31 1 0.00053 0.00488 0.00648 0.00235 0.00670 D32 D33 D34 D35 D36 1 0.00792 0.00380 0.00814 -0.01790 -0.15073 D37 D38 D39 D40 D41 1 0.04092 0.02086 0.16935 -0.09969 0.08025 D42 D43 D44 D45 D46 1 0.22874 -0.04030 -0.11210 0.03639 -0.23265 RFO step: Lambda0=1.813559656D-08 Lambda=-2.61439474D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054541 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00001 0.00000 0.00000 0.00000 2.08017 R2 2.07653 0.00000 0.00000 0.00003 0.00003 2.07656 R3 2.61141 -0.00003 0.00000 -0.00004 -0.00004 2.61137 R4 4.53876 0.00000 0.00000 0.00098 0.00098 4.53974 R5 4.47812 -0.00004 0.00000 -0.00070 -0.00070 4.47743 R6 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R7 2.64112 -0.00018 0.00000 -0.00039 -0.00039 2.64074 R8 2.61137 0.00001 0.00000 -0.00004 -0.00004 2.61133 R9 2.08214 0.00000 0.00000 0.00002 0.00002 2.08216 R10 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07657 R11 2.08012 0.00000 0.00000 -0.00001 -0.00001 2.08011 R12 4.00400 0.00003 0.00000 0.00080 0.00080 4.00480 R13 2.07905 0.00000 0.00000 0.00003 0.00003 2.07908 R14 2.07798 0.00000 0.00000 -0.00002 -0.00002 2.07796 R15 2.61329 0.00006 0.00000 0.00006 0.00006 2.61335 R16 2.07801 0.00000 0.00000 -0.00002 -0.00002 2.07798 R17 2.07910 0.00000 0.00000 -0.00002 -0.00002 2.07907 A1 2.00280 0.00000 0.00000 -0.00007 -0.00007 2.00273 A2 2.11569 0.00001 0.00000 0.00026 0.00026 2.11595 A3 2.01598 -0.00001 0.00000 -0.00025 -0.00025 2.01573 A4 2.09459 -0.00002 0.00000 -0.00009 -0.00009 2.09450 A5 1.47865 -0.00001 0.00000 0.00031 0.00031 1.47896 A6 1.56522 0.00002 0.00000 -0.00031 -0.00031 1.56491 A7 1.10675 0.00000 0.00000 0.00011 0.00010 1.10686 A8 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A9 2.11503 0.00001 0.00000 -0.00004 -0.00004 2.11499 A10 2.06625 0.00000 0.00000 0.00013 0.00013 2.06638 A11 2.11499 0.00001 0.00000 0.00014 0.00014 2.11513 A12 2.06632 0.00000 0.00000 0.00003 0.00003 2.06636 A13 2.08829 0.00000 0.00000 -0.00015 -0.00015 2.08814 A14 2.09441 0.00000 0.00000 -0.00009 -0.00009 2.09432 A15 2.11611 -0.00001 0.00000 0.00009 0.00009 2.11620 A16 1.73369 0.00002 0.00000 0.00008 0.00008 1.73377 A17 2.00259 0.00000 0.00000 0.00007 0.00007 2.00266 A18 1.77368 -0.00001 0.00000 0.00015 0.00015 1.77383 A19 1.55160 -0.00001 0.00000 -0.00043 -0.00043 1.55117 A20 1.28807 -0.00002 0.00000 -0.00023 -0.00023 1.28784 A21 2.05644 0.00002 0.00000 0.00086 0.00086 2.05730 A22 1.72144 0.00000 0.00000 -0.00042 -0.00042 1.72101 A23 2.01211 -0.00001 0.00000 -0.00017 -0.00017 2.01194 A24 2.09419 0.00002 0.00000 0.00009 0.00009 2.09428 A25 2.09450 -0.00001 0.00000 -0.00001 -0.00001 2.09449 A26 1.08087 -0.00002 0.00000 -0.00061 -0.00061 1.08026 A27 1.91901 -0.00005 0.00000 -0.00003 -0.00003 1.91897 A28 1.58556 0.00003 0.00000 -0.00017 -0.00017 1.58538 A29 1.57413 0.00002 0.00000 -0.00004 -0.00004 1.57409 A30 2.09446 0.00000 0.00000 0.00010 0.00010 2.09456 A31 2.09421 0.00001 0.00000 0.00000 0.00000 2.09420 A32 2.01204 -0.00001 0.00000 0.00001 0.00001 2.01205 D1 1.78557 -0.00001 0.00000 -0.00008 -0.00008 1.78550 D2 -1.74977 -0.00002 0.00000 0.00015 0.00015 -1.74962 D3 0.10686 0.00000 0.00000 -0.00028 -0.00028 0.10658 D4 -2.71631 0.00001 0.00000 -0.00033 -0.00033 -2.71664 D5 0.60497 -0.00001 0.00000 -0.00063 -0.00063 0.60434 D6 0.01119 0.00000 0.00000 -0.00008 -0.00008 0.01111 D7 -2.95071 -0.00002 0.00000 -0.00038 -0.00038 -2.95109 D8 1.47228 0.00000 0.00000 0.00010 0.00010 1.47238 D9 -1.48962 -0.00002 0.00000 -0.00020 -0.00020 -1.48982 D10 -0.23510 -0.00001 0.00000 0.00058 0.00058 -0.23452 D11 -2.24132 0.00000 0.00000 0.00054 0.00054 -2.24078 D12 1.94421 0.00002 0.00000 0.00062 0.00062 1.94483 D13 -2.16799 0.00001 0.00000 0.00084 0.00084 -2.16714 D14 -0.24004 -0.00001 0.00000 0.00045 0.00045 -0.23959 D15 2.04107 -0.00002 0.00000 0.00065 0.00065 2.04171 D16 -0.00016 0.00001 0.00000 0.00010 0.00010 -0.00006 D17 2.96447 0.00002 0.00000 0.00021 0.00021 2.96469 D18 -2.96426 -0.00001 0.00000 -0.00019 -0.00018 -2.96445 D19 0.00037 -0.00001 0.00000 -0.00007 -0.00007 0.00030 D20 2.95126 0.00001 0.00000 -0.00017 -0.00017 2.95109 D21 -0.60438 0.00000 0.00000 0.00006 0.00006 -0.60432 D22 1.04344 0.00001 0.00000 -0.00038 -0.00038 1.04306 D23 -0.01118 0.00001 0.00000 -0.00031 -0.00031 -0.01148 D24 2.71637 0.00000 0.00000 -0.00008 -0.00008 2.71629 D25 -1.91899 0.00000 0.00000 -0.00052 -0.00052 -1.91951 D26 -0.90498 0.00001 0.00000 0.00110 0.00110 -0.90388 D27 1.23316 0.00001 0.00000 0.00112 0.00112 1.23429 D28 -3.03788 0.00001 0.00000 0.00113 0.00113 -3.03675 D29 -3.05950 0.00001 0.00000 0.00111 0.00111 -3.05839 D30 -0.92136 0.00001 0.00000 0.00114 0.00114 -0.92022 D31 1.09079 0.00000 0.00000 0.00114 0.00114 1.09193 D32 1.21570 0.00001 0.00000 0.00112 0.00112 1.21682 D33 -2.92934 0.00000 0.00000 0.00115 0.00115 -2.92820 D34 -0.91720 0.00000 0.00000 0.00115 0.00115 -0.91604 D35 0.11065 0.00001 0.00000 -0.00019 -0.00019 0.11047 D36 1.58174 -0.00001 0.00000 -0.00018 -0.00018 1.58155 D37 -1.98462 0.00000 0.00000 -0.00038 -0.00038 -1.98500 D38 -0.45602 -0.00001 0.00000 -0.00105 -0.00105 -0.45706 D39 -2.25657 -0.00001 0.00000 -0.00085 -0.00085 -2.25742 D40 1.33002 -0.00001 0.00000 -0.00112 -0.00112 1.32890 D41 -1.78631 0.00002 0.00000 -0.00054 -0.00054 -1.78686 D42 2.69632 0.00001 0.00000 -0.00035 -0.00035 2.69597 D43 -0.00027 0.00001 0.00000 -0.00062 -0.00062 -0.00089 D44 1.80001 0.00001 0.00000 -0.00027 -0.00027 1.79974 D45 -0.00054 0.00000 0.00000 -0.00008 -0.00008 -0.00063 D46 -2.69713 0.00000 0.00000 -0.00035 -0.00035 -2.69749 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001891 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.216487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433908 -0.450942 -0.142675 2 1 0 1.067392 -1.429430 -0.489002 3 1 0 2.514492 -0.407122 0.052066 4 6 0 0.730695 0.710159 -0.401377 5 1 0 1.261231 1.675644 -0.421370 6 6 0 -0.666425 0.718931 -0.428848 7 6 0 -1.393937 -0.433081 -0.198373 8 1 0 -1.183580 1.691000 -0.469731 9 1 0 -2.480704 -0.375319 -0.046295 10 1 0 -1.026763 -1.416300 -0.530191 11 6 0 0.670357 -0.892599 1.784323 12 1 0 1.215118 -1.848465 1.785039 13 1 0 1.216539 -0.040595 2.214345 14 6 0 -0.712270 -0.884887 1.756724 15 1 0 -1.265724 -0.027037 2.165320 16 1 0 -1.267162 -1.834647 1.734638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100779 0.000000 3 H 1.098866 1.852556 0.000000 4 C 1.381879 2.167690 2.153104 0.000000 5 H 2.151710 3.111853 2.476432 1.101830 0.000000 6 C 2.421136 2.761376 3.408446 1.397418 2.152025 7 C 2.828450 2.671201 3.916530 2.421212 3.397994 8 H 3.397959 3.847639 4.283704 2.152015 2.445337 9 H 3.916528 3.727750 4.996265 3.408435 4.283597 10 H 2.671514 2.094601 3.727995 2.761716 3.847970 11 C 2.119291 2.369352 2.576283 2.711044 3.436580 12 H 2.391030 2.317040 2.601737 3.400240 4.158089 13 H 2.402328 3.042892 2.548426 2.764358 3.145547 14 C 2.898639 2.916678 3.680504 3.046920 3.898092 15 H 3.576947 3.802046 4.347452 3.334228 3.996947 16 H 3.568574 3.249448 4.378331 3.876858 4.833557 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101834 2.151652 0.000000 9 H 2.152984 1.098875 2.476188 0.000000 10 H 2.167793 1.100745 3.111842 1.852496 0.000000 11 C 3.046661 2.898888 3.897797 3.680751 2.917440 12 H 3.877244 3.569931 4.833793 4.379845 3.251629 13 H 3.333002 3.576288 3.995404 4.346508 3.802294 14 C 2.711284 2.119246 3.437213 2.576412 2.368816 15 H 2.765019 2.401740 3.146727 2.547296 3.041863 16 H 3.400340 2.391023 4.158896 2.602699 2.315654 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.099610 1.858144 0.000000 14 C 1.382924 2.155020 2.154657 0.000000 15 H 2.154708 3.101095 2.482784 1.099622 0.000000 16 H 2.154972 2.482830 3.101211 1.100198 1.858209 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 -0.383519 -1.414164 0.512622 2 1 0 -0.089647 -1.046860 1.507831 3 1 0 -0.271620 -2.498080 0.370813 4 6 0 -1.254896 -0.698966 -0.286618 5 1 0 -1.842475 -1.223135 -1.057349 6 6 0 -1.255070 0.698451 -0.286848 7 6 0 -0.384010 1.414286 0.512126 8 1 0 -1.843019 1.222202 -1.057588 9 1 0 -0.272613 2.498185 0.369717 10 1 0 -0.089907 1.047741 1.507510 11 6 0 1.455922 -0.691327 -0.252465 12 1 0 2.001236 -1.241790 0.528604 13 1 0 1.300131 -1.240671 -1.192195 14 6 0 1.455978 0.691597 -0.251663 15 1 0 1.300823 1.242112 -1.190827 16 1 0 2.000657 1.241039 0.530560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763787 3.8585291 2.4543185 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 125.0044887843 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= 8.788073 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427499 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070871 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025943 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037713 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037604 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037507 Diff=-0.969D-04 RMSDP= 0.438D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037533 Diff= 0.256D-04 RMSDP= 0.331D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037528 Diff=-0.542D-05 RMSDP= 0.636D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037522 Diff=-0.525D-05 RMSDP= 0.419D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037532 Diff= 0.956D-05 RMSDP= 0.316D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037527 Diff=-0.493D-05 RMSDP= 0.670D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037513 Diff=-0.141D-04 RMSDP= 0.759D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037522 Diff= 0.882D-05 RMSDP= 0.555D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037520 Diff=-0.117D-05 RMSDP= 0.119D-04. It= 16 PL= 0.681D-06 DiagD=F ESCF= 3.037520 Diff=-0.442D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.449D-06 DiagD=F ESCF= 3.037520 Diff= 0.249D-06 RMSDP= 0.997D-06. It= 18 PL= 0.421D-06 DiagD=F ESCF= 3.037520 Diff= 0.152D-07 RMSDP= 0.687D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037520 Diff=-0.236D-07 RMSDP= 0.520D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037520 Diff=-0.135D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.118D-06 DiagD=F ESCF= 3.037520 Diff=-0.768D-09 RMSDP= 0.116D-05. It= 22 PL= 0.515D-06 DiagD=F ESCF= 3.037520 Diff=-0.255D-09 RMSDP= 0.444D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037520 Diff= 0.537D-09 RMSDP= 0.335D-06. It= 24 PL= 0.983D-07 DiagD=F ESCF= 3.037520 Diff=-0.560D-09 RMSDP= 0.816D-06. It= 25 PL= 0.563D-07 DiagD=F ESCF= 3.037520 Diff=-0.200D-08 RMSDP= 0.560D-07. Energy= 0.111629001082 NIter= 26. Dipole moment= 0.214587 -0.000022 0.049807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009207 -0.000008800 0.000006895 2 1 0.000013261 0.000007432 0.000030154 3 1 0.000001078 0.000003185 -0.000008530 4 6 0.000055002 -0.000001808 0.000005635 5 1 0.000001060 -0.000000215 -0.000006471 6 6 -0.000046567 0.000024642 -0.000037352 7 6 -0.000012655 -0.000009875 0.000001591 8 1 0.000000767 0.000003136 0.000007409 9 1 -0.000002544 -0.000004780 -0.000003801 10 1 0.000002540 -0.000000323 -0.000000522 11 6 -0.000001356 -0.000016236 -0.000005350 12 1 0.000000247 0.000002130 -0.000023798 13 1 0.000007751 0.000004482 0.000008824 14 6 -0.000004195 0.000000243 0.000009313 15 1 -0.000000730 -0.000002707 0.000010506 16 1 -0.000004454 -0.000000506 0.000005496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055002 RMS 0.000014706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052164 RMS 0.000008855 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 8 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.05605 0.00186 0.01226 0.01359 0.01679 Eigenvalues --- 0.01834 0.01939 0.02031 0.02766 0.02920 Eigenvalues --- 0.03067 0.03328 0.03677 0.04796 0.05103 Eigenvalues --- 0.05113 0.05534 0.06276 0.06531 0.06783 Eigenvalues --- 0.07200 0.08630 0.09491 0.11901 0.11957 Eigenvalues --- 0.12575 0.14938 0.23620 0.28065 0.33071 Eigenvalues --- 0.34507 0.34833 0.35100 0.35677 0.36146 Eigenvalues --- 0.36847 0.37288 0.37718 0.45298 0.69656 Eigenvalues --- 0.73331 0.825631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00459 -0.00093 -0.09304 0.19922 0.23950 R6 R7 R8 R9 R10 1 0.00378 0.11135 -0.09515 0.00324 -0.00688 R11 R12 R13 R14 R15 1 -0.01095 0.52631 -0.00393 -0.00237 -0.10685 R16 R17 A1 A2 A3 1 -0.01088 -0.00778 0.00271 0.01877 -0.10595 A4 A5 A6 A7 A8 1 0.03682 0.05137 -0.07763 0.11513 0.01075 A9 A10 A11 A12 A13 1 0.05364 -0.05534 0.06235 -0.05667 0.00248 A14 A15 A16 A17 A18 1 0.04569 0.02437 -0.13001 0.02049 -0.00868 A19 A20 A21 A22 A23 1 -0.08765 -0.06708 -0.13789 0.02400 -0.00111 A24 A25 A26 A27 A28 1 0.03649 0.04244 0.13201 -0.00139 -0.13530 A29 A30 A31 A32 D1 1 -0.11167 0.05404 0.04369 0.00508 -0.00203 D2 D3 D4 D5 D6 1 0.16232 -0.01162 -0.11885 -0.17216 0.04622 D7 D8 D9 D10 D11 1 -0.00709 0.05794 0.00463 0.01598 0.00089 D12 D13 D14 D15 D16 1 -0.04159 0.03726 0.02101 0.00607 -0.06937 D17 D18 D19 D20 D21 1 -0.01675 -0.12848 -0.07585 0.00445 0.26460 D22 D23 D24 D25 D26 1 0.08480 -0.04304 0.21711 0.03731 0.00999 D27 D28 D29 D30 D31 1 0.00919 0.01087 0.01001 0.00921 0.01089 D32 D33 D34 D35 D36 1 0.00879 0.00800 0.00967 -0.01608 -0.15575 D37 D38 D39 D40 D41 1 0.04219 0.01538 0.15957 -0.10421 0.07895 D42 D43 D44 D45 D46 1 0.22314 -0.04064 -0.11934 0.02485 -0.23893 RFO step: Lambda0=5.566218077D-10 Lambda=-4.48190739D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011145 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00001 0.00000 -0.00004 -0.00004 2.08013 R2 2.07656 0.00000 0.00000 0.00000 0.00000 2.07655 R3 2.61137 0.00000 0.00000 0.00000 0.00000 2.61138 R4 4.53974 0.00000 0.00000 0.00007 0.00007 4.53981 R5 4.47743 -0.00002 0.00000 -0.00048 -0.00048 4.47695 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08215 R7 2.64074 0.00005 0.00000 0.00012 0.00012 2.64086 R8 2.61133 0.00002 0.00000 0.00003 0.00003 2.61136 R9 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 R10 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R11 2.08011 0.00000 0.00000 0.00000 0.00000 2.08011 R12 4.00480 0.00002 0.00000 0.00011 0.00011 4.00491 R13 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 R14 2.07796 0.00001 0.00000 0.00002 0.00002 2.07798 R15 2.61335 0.00002 0.00000 0.00000 0.00000 2.61335 R16 2.07798 0.00000 0.00000 0.00000 0.00000 2.07798 R17 2.07907 0.00000 0.00000 0.00001 0.00001 2.07908 A1 2.00273 0.00000 0.00000 0.00004 0.00004 2.00277 A2 2.11595 0.00000 0.00000 -0.00005 -0.00005 2.11590 A3 2.01573 -0.00001 0.00000 -0.00014 -0.00014 2.01558 A4 2.09450 -0.00001 0.00000 -0.00006 -0.00006 2.09444 A5 1.47896 0.00000 0.00000 0.00021 0.00021 1.47917 A6 1.56491 0.00001 0.00000 0.00010 0.00010 1.56500 A7 1.10686 0.00001 0.00000 0.00010 0.00010 1.10695 A8 2.08820 0.00000 0.00000 0.00001 0.00001 2.08821 A9 2.11499 0.00000 0.00000 0.00003 0.00003 2.11502 A10 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A11 2.11513 -0.00001 0.00000 -0.00004 -0.00004 2.11510 A12 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A13 2.08814 0.00001 0.00000 0.00004 0.00004 2.08818 A14 2.09432 0.00000 0.00000 0.00000 0.00000 2.09432 A15 2.11620 0.00000 0.00000 -0.00004 -0.00004 2.11616 A16 1.73377 0.00001 0.00000 0.00010 0.00010 1.73387 A17 2.00266 0.00000 0.00000 0.00002 0.00002 2.00268 A18 1.77383 0.00000 0.00000 0.00002 0.00002 1.77385 A19 1.55117 -0.00001 0.00000 -0.00007 -0.00007 1.55110 A20 1.28784 -0.00001 0.00000 -0.00022 -0.00022 1.28762 A21 2.05730 0.00000 0.00000 0.00019 0.00019 2.05749 A22 1.72101 0.00001 0.00000 0.00005 0.00005 1.72107 A23 2.01194 0.00000 0.00000 0.00005 0.00005 2.01200 A24 2.09428 0.00000 0.00000 -0.00003 -0.00003 2.09425 A25 2.09449 0.00000 0.00000 -0.00005 -0.00005 2.09444 A26 1.08026 0.00000 0.00000 -0.00014 -0.00014 1.08012 A27 1.91897 -0.00001 0.00000 -0.00006 -0.00006 1.91891 A28 1.58538 0.00001 0.00000 0.00005 0.00005 1.58543 A29 1.57409 0.00000 0.00000 0.00000 0.00000 1.57409 A30 2.09456 0.00000 0.00000 0.00003 0.00003 2.09459 A31 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A32 2.01205 0.00000 0.00000 -0.00002 -0.00002 2.01203 D1 1.78550 0.00000 0.00000 0.00019 0.00019 1.78569 D2 -1.74962 -0.00001 0.00000 0.00000 0.00000 -1.74962 D3 0.10658 0.00000 0.00000 -0.00002 -0.00002 0.10656 D4 -2.71664 0.00000 0.00000 -0.00002 -0.00002 -2.71666 D5 0.60434 0.00000 0.00000 -0.00007 -0.00007 0.60426 D6 0.01111 0.00000 0.00000 -0.00020 -0.00020 0.01092 D7 -2.95109 0.00000 0.00000 -0.00025 -0.00025 -2.95134 D8 1.47238 0.00001 0.00000 0.00011 0.00011 1.47249 D9 -1.48982 0.00001 0.00000 0.00005 0.00005 -1.48977 D10 -0.23452 0.00000 0.00000 0.00003 0.00003 -0.23449 D11 -2.24078 0.00000 0.00000 -0.00010 -0.00010 -2.24088 D12 1.94483 0.00000 0.00000 -0.00002 -0.00002 1.94481 D13 -2.16714 0.00000 0.00000 0.00005 0.00005 -2.16709 D14 -0.23959 0.00000 0.00000 -0.00001 -0.00001 -0.23960 D15 2.04171 0.00000 0.00000 0.00010 0.00010 2.04181 D16 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D17 2.96469 -0.00001 0.00000 0.00001 0.00001 2.96469 D18 -2.96445 0.00000 0.00000 -0.00003 -0.00003 -2.96447 D19 0.00030 -0.00001 0.00000 -0.00005 -0.00005 0.00025 D20 2.95109 0.00000 0.00000 -0.00005 -0.00005 2.95104 D21 -0.60432 -0.00001 0.00000 -0.00012 -0.00012 -0.60444 D22 1.04306 -0.00001 0.00000 -0.00014 -0.00014 1.04292 D23 -0.01148 0.00001 0.00000 -0.00002 -0.00002 -0.01151 D24 2.71629 0.00000 0.00000 -0.00009 -0.00009 2.71620 D25 -1.91951 0.00000 0.00000 -0.00011 -0.00011 -1.91962 D26 -0.90388 0.00000 0.00000 0.00010 0.00010 -0.90378 D27 1.23429 0.00000 0.00000 0.00014 0.00014 1.23443 D28 -3.03675 0.00000 0.00000 0.00013 0.00013 -3.03662 D29 -3.05839 0.00000 0.00000 0.00006 0.00006 -3.05833 D30 -0.92022 0.00000 0.00000 0.00010 0.00010 -0.92012 D31 1.09193 0.00000 0.00000 0.00008 0.00008 1.09201 D32 1.21682 0.00000 0.00000 0.00006 0.00006 1.21688 D33 -2.92820 0.00000 0.00000 0.00010 0.00010 -2.92810 D34 -0.91604 0.00000 0.00000 0.00008 0.00008 -0.91597 D35 0.11047 0.00000 0.00000 0.00001 0.00001 0.11048 D36 1.58155 -0.00001 0.00000 -0.00014 -0.00014 1.58141 D37 -1.98500 -0.00001 0.00000 -0.00021 -0.00021 -1.98520 D38 -0.45706 0.00000 0.00000 -0.00009 -0.00009 -0.45716 D39 -2.25742 -0.00001 0.00000 -0.00013 -0.00013 -2.25756 D40 1.32890 0.00000 0.00000 -0.00014 -0.00014 1.32876 D41 -1.78686 0.00001 0.00000 0.00013 0.00013 -1.78673 D42 2.69597 0.00000 0.00000 0.00009 0.00009 2.69606 D43 -0.00089 0.00001 0.00000 0.00008 0.00008 -0.00081 D44 1.79974 0.00000 0.00000 0.00017 0.00017 1.79991 D45 -0.00063 0.00000 0.00000 0.00014 0.00014 -0.00049 D46 -2.69749 0.00000 0.00000 0.00013 0.00013 -2.69736 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.213131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,13) 2.4023 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3694 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3974 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1007 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1192 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7478 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.235 -DE/DX = 0.0 ! ! A3 A(2,1,13) 115.4926 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0057 -DE/DX = 0.0 ! ! A5 A(3,1,13) 84.7379 -DE/DX = 0.0 ! ! A6 A(4,1,13) 89.6627 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.4182 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6452 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.18 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3948 -DE/DX = 0.0 ! ! A11 A(4,6,7) 121.1882 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.3936 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6415 -DE/DX = 0.0 ! ! A14 A(6,7,9) 119.9957 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.2496 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.3379 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.744 -DE/DX = 0.0 ! ! A18 A(9,7,14) 101.633 -DE/DX = 0.0 ! ! A19 A(10,7,14) 88.8755 -DE/DX = 0.0 ! ! A20 A(2,11,12) 73.7877 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.8746 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6067 -DE/DX = 0.0 ! ! A23 A(12,11,13) 115.2759 -DE/DX = 0.0 ! ! A24 A(12,11,14) 119.9932 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.0054 -DE/DX = 0.0 ! ! A26 A(1,13,11) 61.8944 -DE/DX = 0.0 ! ! A27 A(7,14,11) 109.9492 -DE/DX = 0.0 ! ! A28 A(7,14,15) 90.8357 -DE/DX = 0.0 ! ! A29 A(7,14,16) 90.1886 -DE/DX = 0.0 ! ! A30 A(11,14,15) 120.0092 -DE/DX = 0.0 ! ! A31 A(11,14,16) 119.9891 -DE/DX = 0.0 ! ! A32 A(15,14,16) 115.2817 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 102.3014 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -100.2459 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 6.1063 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6522 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.6259 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6368 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.0851 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 84.3613 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) -85.3605 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -13.4372 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) -128.3871 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) 111.4305 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -124.1683 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -13.7274 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 116.9816 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0035 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 169.864 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -169.8503 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.0171 -DE/DX = 0.0 ! ! D20 D(4,6,7,9) 169.085 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -34.6252 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) 59.7632 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -0.658 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 155.6318 -DE/DX = 0.0 ! ! D25 D(8,6,7,14) -109.9798 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) -51.7885 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 70.7194 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -173.9928 -DE/DX = 0.0 ! ! D29 D(9,7,14,11) -175.2328 -DE/DX = 0.0 ! ! D30 D(9,7,14,15) -52.7249 -DE/DX = 0.0 ! ! D31 D(9,7,14,16) 62.5629 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) 69.7188 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) -167.7733 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) -52.4855 -DE/DX = 0.0 ! ! D35 D(2,11,13,1) 6.3292 -DE/DX = 0.0 ! ! D36 D(12,11,13,1) 90.6164 -DE/DX = 0.0 ! ! D37 D(14,11,13,1) -113.732 -DE/DX = 0.0 ! ! D38 D(2,11,14,7) -26.1878 -DE/DX = 0.0 ! ! D39 D(2,11,14,15) -129.3409 -DE/DX = 0.0 ! ! D40 D(2,11,14,16) 76.1403 -DE/DX = 0.0 ! ! D41 D(12,11,14,7) -102.3793 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.4676 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0512 -DE/DX = 0.0 ! ! D44 D(13,11,14,7) 103.1173 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) -0.0358 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -154.5546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433908 -0.450942 -0.142675 2 1 0 1.067392 -1.429430 -0.489002 3 1 0 2.514492 -0.407122 0.052066 4 6 0 0.730695 0.710159 -0.401377 5 1 0 1.261231 1.675644 -0.421370 6 6 0 -0.666425 0.718931 -0.428848 7 6 0 -1.393937 -0.433081 -0.198373 8 1 0 -1.183580 1.691000 -0.469731 9 1 0 -2.480704 -0.375319 -0.046295 10 1 0 -1.026763 -1.416300 -0.530191 11 6 0 0.670357 -0.892599 1.784323 12 1 0 1.215118 -1.848465 1.785039 13 1 0 1.216539 -0.040595 2.214345 14 6 0 -0.712270 -0.884887 1.756724 15 1 0 -1.265724 -0.027037 2.165320 16 1 0 -1.267162 -1.834647 1.734638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100779 0.000000 3 H 1.098866 1.852556 0.000000 4 C 1.381879 2.167690 2.153104 0.000000 5 H 2.151710 3.111853 2.476432 1.101830 0.000000 6 C 2.421136 2.761376 3.408446 1.397418 2.152025 7 C 2.828450 2.671201 3.916530 2.421212 3.397994 8 H 3.397959 3.847639 4.283704 2.152015 2.445337 9 H 3.916528 3.727750 4.996265 3.408435 4.283597 10 H 2.671514 2.094601 3.727995 2.761716 3.847970 11 C 2.119291 2.369352 2.576283 2.711044 3.436580 12 H 2.391030 2.317040 2.601737 3.400240 4.158089 13 H 2.402328 3.042892 2.548426 2.764358 3.145547 14 C 2.898639 2.916678 3.680504 3.046920 3.898092 15 H 3.576947 3.802046 4.347452 3.334228 3.996947 16 H 3.568574 3.249448 4.378331 3.876858 4.833557 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101834 2.151652 0.000000 9 H 2.152984 1.098875 2.476188 0.000000 10 H 2.167793 1.100745 3.111842 1.852496 0.000000 11 C 3.046661 2.898888 3.897797 3.680751 2.917440 12 H 3.877244 3.569931 4.833793 4.379845 3.251629 13 H 3.333002 3.576288 3.995404 4.346508 3.802294 14 C 2.711284 2.119246 3.437213 2.576412 2.368816 15 H 2.765019 2.401740 3.146727 2.547296 3.041863 16 H 3.400340 2.391023 4.158896 2.602699 2.315654 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.099610 1.858144 0.000000 14 C 1.382924 2.155020 2.154657 0.000000 15 H 2.154708 3.101095 2.482784 1.099622 0.000000 16 H 2.154972 2.482830 3.101211 1.100198 1.858209 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 -0.383519 -1.414164 0.512622 2 1 0 -0.089647 -1.046860 1.507831 3 1 0 -0.271620 -2.498080 0.370813 4 6 0 -1.254896 -0.698966 -0.286618 5 1 0 -1.842475 -1.223135 -1.057349 6 6 0 -1.255070 0.698451 -0.286848 7 6 0 -0.384010 1.414286 0.512126 8 1 0 -1.843019 1.222202 -1.057588 9 1 0 -0.272613 2.498185 0.369717 10 1 0 -0.089907 1.047741 1.507510 11 6 0 1.455922 -0.691327 -0.252465 12 1 0 2.001236 -1.241790 0.528604 13 1 0 1.300131 -1.240671 -1.192195 14 6 0 1.455978 0.691597 -0.251663 15 1 0 1.300823 1.242112 -1.190827 16 1 0 2.000657 1.241039 0.530560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763787 3.8585291 2.4543185 ********************************************************************** 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 -- -1.36488 -1.17074 -1.10547 -0.89143 -0.80927 Alpha occ. eigenvalues -- -0.68411 -0.61840 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43859 -0.42474 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169099 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890077 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165102 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165108 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 4.169129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890061 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892026 0.000000 0.000000 0.000000 14 C 0.000000 4.212173 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895397 Mulliken atomic charges: 1 1 C -0.169099 2 H 0.109923 3 H 0.102394 4 C -0.165102 5 H 0.121458 6 C -0.165108 7 C -0.169129 8 H 0.121451 9 H 0.102377 10 H 0.109939 11 C -0.212143 12 H 0.104634 13 H 0.107974 14 C -0.212173 15 H 0.108004 16 H 0.104603 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043218 2 H 0.000000 3 H 0.000000 4 C -0.043645 5 H 0.000000 6 C -0.043657 7 C 0.043186 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000465 12 H 0.000000 13 H 0.000000 14 C 0.000434 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|23-Mar-2011|0||# opt=(calcfc,ts ,noeigen) freq am1 geom=connectivity||optfreq diels alder non planar b utadiene||0,1|C,1.4339078413,-0.4509420355,-0.1426753859|H,1.067391652 ,-1.4294300608,-0.4890016199|H,2.5144916562,-0.4071223278,0.0520658985 |C,0.7306949506,0.7101585194,-0.4013769755|H,1.2612308953,1.6756435922 ,-0.4213697149|C,-0.6664252587,0.7189314424,-0.4288476212|C,-1.3939372 394,-0.433080567,-0.1983730129|H,-1.1835795228,1.691000374,-0.46973068 03|H,-2.4807041152,-0.3753188931,-0.0462948666|H,-1.0267630523,-1.4162 997859,-0.5301909359|C,0.6703570223,-0.8925985284,1.7843233918|H,1.215 1182378,-1.8484648846,1.7850390921|H,1.2165385312,-0.0405953409,2.2143 450976|C,-0.7122702017,-0.8848874314,1.756724477|H,-1.2657242154,-0.02 70368536,2.1653195562|H,-1.2671620813,-1.8346466689,1.7346376398||Vers ion=IA32W-G03RevE.01|State=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=1.471e -005|Thermal=0.|Dipole=-0.0038448,-0.1652139,0.1456636|PG=C01 [X(C6H10 )]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 16:23:32 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; ---------------------------------------- optfreq diels alder non planar butadiene ---------------------------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_dielsaldernonplanarbutadiene_am1.chk Charge = 0 Multiplicity = 1 C,0,1.4339078413,-0.4509420355,-0.1426753859 H,0,1.067391652,-1.4294300608,-0.4890016199 H,0,2.5144916562,-0.4071223278,0.0520658985 C,0,0.7306949506,0.7101585194,-0.4013769755 H,0,1.2612308953,1.6756435922,-0.4213697149 C,0,-0.6664252587,0.7189314424,-0.4288476212 C,0,-1.3939372394,-0.433080567,-0.1983730129 H,0,-1.1835795228,1.691000374,-0.4697306803 H,0,-2.4807041152,-0.3753188931,-0.0462948666 H,0,-1.0267630523,-1.4162997859,-0.5301909359 C,0,0.6703570223,-0.8925985284,1.7843233918 H,0,1.2151182378,-1.8484648846,1.7850390921 H,0,1.2165385312,-0.0405953409,2.2143450976 C,0,-0.7122702017,-0.8848874314,1.756724477 H,0,-1.2657242154,-0.0270368536,2.1653195562 H,0,-1.2671620813,-1.8346466689,1.7346376398 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4023 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3694 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.1007 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7478 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.235 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 115.4926 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0057 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 84.7379 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 89.6627 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 63.4182 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.6452 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.18 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3948 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.1882 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.3936 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 119.9957 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.2496 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.3379 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.744 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 101.633 calculate D2E/DX2 analytically ! ! A19 A(10,7,14) 88.8755 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 73.7877 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.8746 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6067 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 115.2759 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 119.9932 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.0054 calculate D2E/DX2 analytically ! ! A26 A(1,13,11) 61.8944 calculate D2E/DX2 analytically ! ! A27 A(7,14,11) 109.9492 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 90.8357 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 90.1886 calculate D2E/DX2 analytically ! ! A30 A(11,14,15) 120.0092 calculate D2E/DX2 analytically ! ! A31 A(11,14,16) 119.9891 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 115.2817 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 102.3014 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -100.2459 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 6.1063 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.6522 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.6259 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6368 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -169.0851 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 84.3613 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) -85.3605 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -13.4372 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -128.3871 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 111.4305 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -124.1683 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -13.7274 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 116.9816 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0035 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 169.864 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -169.8503 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 0.0171 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,9) 169.085 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -34.6252 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,14) 59.7632 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -0.658 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 155.6318 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,14) -109.9798 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) -51.7885 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 70.7194 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -173.9928 calculate D2E/DX2 analytically ! ! D29 D(9,7,14,11) -175.2328 calculate D2E/DX2 analytically ! ! D30 D(9,7,14,15) -52.7249 calculate D2E/DX2 analytically ! ! D31 D(9,7,14,16) 62.5629 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) 69.7188 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) -167.7733 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) -52.4855 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,1) 6.3292 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,1) 90.6164 calculate D2E/DX2 analytically ! ! D37 D(14,11,13,1) -113.732 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,7) -26.1878 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) -129.3409 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) 76.1403 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) -102.3793 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 154.4676 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0512 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,7) 103.1173 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) -0.0358 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -154.5546 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 1.433908 -0.450942 -0.142675 2 1 0 1.067392 -1.429430 -0.489002 3 1 0 2.514492 -0.407122 0.052066 4 6 0 0.730695 0.710159 -0.401377 5 1 0 1.261231 1.675644 -0.421370 6 6 0 -0.666425 0.718931 -0.428848 7 6 0 -1.393937 -0.433081 -0.198373 8 1 0 -1.183580 1.691000 -0.469731 9 1 0 -2.480704 -0.375319 -0.046295 10 1 0 -1.026763 -1.416300 -0.530191 11 6 0 0.670357 -0.892599 1.784323 12 1 0 1.215118 -1.848465 1.785039 13 1 0 1.216539 -0.040595 2.214345 14 6 0 -0.712270 -0.884887 1.756724 15 1 0 -1.265724 -0.027037 2.165320 16 1 0 -1.267162 -1.834647 1.734638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100779 0.000000 3 H 1.098866 1.852556 0.000000 4 C 1.381879 2.167690 2.153104 0.000000 5 H 2.151710 3.111853 2.476432 1.101830 0.000000 6 C 2.421136 2.761376 3.408446 1.397418 2.152025 7 C 2.828450 2.671201 3.916530 2.421212 3.397994 8 H 3.397959 3.847639 4.283704 2.152015 2.445337 9 H 3.916528 3.727750 4.996265 3.408435 4.283597 10 H 2.671514 2.094601 3.727995 2.761716 3.847970 11 C 2.119291 2.369352 2.576283 2.711044 3.436580 12 H 2.391030 2.317040 2.601737 3.400240 4.158089 13 H 2.402328 3.042892 2.548426 2.764358 3.145547 14 C 2.898639 2.916678 3.680504 3.046920 3.898092 15 H 3.576947 3.802046 4.347452 3.334228 3.996947 16 H 3.568574 3.249448 4.378331 3.876858 4.833557 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101834 2.151652 0.000000 9 H 2.152984 1.098875 2.476188 0.000000 10 H 2.167793 1.100745 3.111842 1.852496 0.000000 11 C 3.046661 2.898888 3.897797 3.680751 2.917440 12 H 3.877244 3.569931 4.833793 4.379845 3.251629 13 H 3.333002 3.576288 3.995404 4.346508 3.802294 14 C 2.711284 2.119246 3.437213 2.576412 2.368816 15 H 2.765019 2.401740 3.146727 2.547296 3.041863 16 H 3.400340 2.391023 4.158896 2.602699 2.315654 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.099610 1.858144 0.000000 14 C 1.382924 2.155020 2.154657 0.000000 15 H 2.154708 3.101095 2.482784 1.099622 0.000000 16 H 2.154972 2.482830 3.101211 1.100198 1.858209 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 -0.383519 -1.414164 0.512622 2 1 0 -0.089647 -1.046860 1.507831 3 1 0 -0.271620 -2.498080 0.370813 4 6 0 -1.254896 -0.698966 -0.286618 5 1 0 -1.842475 -1.223135 -1.057349 6 6 0 -1.255070 0.698451 -0.286848 7 6 0 -0.384010 1.414286 0.512126 8 1 0 -1.843019 1.222202 -1.057588 9 1 0 -0.272613 2.498185 0.369717 10 1 0 -0.089907 1.047741 1.507510 11 6 0 1.455922 -0.691327 -0.252465 12 1 0 2.001236 -1.241790 0.528604 13 1 0 1.300131 -1.240671 -1.192195 14 6 0 1.455978 0.691597 -0.251663 15 1 0 1.300823 1.242112 -1.190827 16 1 0 2.000657 1.241039 0.530560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763787 3.8585291 2.4543185 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 125.0044887843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Lab Reports\Year 3\Computational\Module 3\new diels alder\optfreq_dielsaldern onplanarbutadiene_am1.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= 8.788197 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= 3.070867 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025942 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.544D-03 DiagD=F ESCF= 3.037712 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 3.037604 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037507 Diff=-0.963D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037533 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037527 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037522 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037532 Diff= 0.951D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037527 Diff=-0.490D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037513 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037522 Diff= 0.873D-05 RMSDP= 0.554D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037520 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.696D-06 DiagD=F ESCF= 3.037520 Diff=-0.441D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037520 Diff= 0.249D-06 RMSDP= 0.994D-06. It= 18 PL= 0.415D-06 DiagD=F ESCF= 3.037520 Diff= 0.152D-07 RMSDP= 0.685D-06. It= 19 PL= 0.211D-06 DiagD=F ESCF= 3.037520 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037520 Diff=-0.132D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.115D-06 DiagD=F ESCF= 3.037520 Diff=-0.762D-09 RMSDP= 0.116D-05. It= 22 PL= 0.507D-06 DiagD=F ESCF= 3.037520 Diff=-0.259D-09 RMSDP= 0.443D-06. It= 23 PL= 0.134D-06 DiagD=F ESCF= 3.037520 Diff= 0.529D-09 RMSDP= 0.334D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037520 Diff=-0.561D-09 RMSDP= 0.871D-06. It= 25 PL= 0.461D-07 DiagD=F ESCF= 3.037520 Diff=-0.224D-08 RMSDP= 0.427D-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= 45 J= 41 Difference= 6.9020762553D-05 Max difference between analytic and numerical forces: I= 32 Difference= 9.1316825897D-05 Energy= 0.111629001081 NIter= 26. Dipole moment= 0.214587 -0.000022 0.049808 ********************************************************************** 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 -- -1.36488 -1.17074 -1.10547 -0.89143 -0.80927 Alpha occ. eigenvalues -- -0.68411 -0.61840 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46889 -0.45568 -0.43859 -0.42474 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03379 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169099 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890077 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165102 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165108 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 4.169129 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890061 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212143 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892026 0.000000 0.000000 0.000000 14 C 0.000000 4.212173 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895397 Mulliken atomic charges: 1 1 C -0.169099 2 H 0.109923 3 H 0.102394 4 C -0.165102 5 H 0.121458 6 C -0.165108 7 C -0.169129 8 H 0.121451 9 H 0.102377 10 H 0.109939 11 C -0.212143 12 H 0.104634 13 H 0.107974 14 C -0.212173 15 H 0.108004 16 H 0.104603 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043218 2 H 0.000000 3 H 0.000000 4 C -0.043645 5 H 0.000000 6 C -0.043657 7 C 0.043186 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000465 12 H 0.000000 13 H 0.000000 14 C 0.000434 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032748 2 H 0.044908 3 H 0.067327 4 C -0.168984 5 H 0.101541 6 C -0.168888 7 C -0.032821 8 H 0.101515 9 H 0.067308 10 H 0.044942 11 C -0.129053 12 H 0.064682 13 H 0.052387 14 C -0.129145 15 H 0.052457 16 H 0.064609 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079488 2 H 0.000000 3 H 0.000000 4 C -0.067443 5 H 0.000000 6 C -0.067374 7 C 0.079429 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.011984 12 H 0.000000 13 H 0.000000 14 C -0.012078 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -955.5743 -7.8506 -6.3900 -3.1554 0.0552 0.0559 Low frequencies --- 0.5185 146.8406 246.7397 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3310407 1.4122723 1.2379240 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 -- -955.5743 146.8403 246.7397 Red. masses -- 6.2262 1.9521 4.8570 Frc consts -- 3.3497 0.0248 0.1742 IR Inten -- 5.6278 0.2706 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 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 6 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 7 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 8 1 -0.12 0.05 0.13 0.02 -0.09 -0.11 -0.22 0.03 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.20 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.2804 389.6844 421.9453 Red. masses -- 2.8218 2.8258 2.0629 Frc consts -- 0.1233 0.2528 0.2164 IR Inten -- 0.4640 0.0432 2.4993 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 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 8 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.01 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 505.9752 629.6237 685.2652 Red. masses -- 3.5586 2.0824 1.0990 Frc consts -- 0.5368 0.4864 0.3041 IR Inten -- 0.8578 0.5523 1.3022 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 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 3 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 5 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.25 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.2823 816.7365 876.0292 Red. masses -- 1.1441 1.2528 1.0229 Frc consts -- 0.3585 0.4924 0.4625 IR Inten -- 20.2997 0.3723 0.3644 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 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 7 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.03 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.01 -0.03 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.0724 922.9997 938.3101 Red. masses -- 1.2169 1.1502 1.0718 Frc consts -- 0.6017 0.5774 0.5560 IR Inten -- 2.5492 28.9574 0.9559 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 0.35 0.20 -0.20 -0.24 0.00 0.09 0.06 0.00 -0.03 3 1 0.31 0.05 -0.02 0.38 0.05 -0.13 0.01 0.01 -0.03 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 7 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 8 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 9 1 0.31 -0.05 -0.02 0.38 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.35 -0.20 -0.20 -0.24 0.00 0.09 -0.05 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.09 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.04 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.04 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.09 -0.01 0.05 -0.42 0.03 0.23 16 17 18 A A A Frequencies -- 984.0213 992.5583 1046.2058 Red. masses -- 1.4585 1.2840 1.0832 Frc consts -- 0.8321 0.7453 0.6986 IR Inten -- 4.6521 2.4670 1.3697 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 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 3 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 7 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 9 1 0.15 -0.02 -0.06 0.27 0.11 0.42 -0.27 0.06 0.16 10 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.27 -0.12 -0.11 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 0.32 -0.06 -0.17 19 20 21 A A A Frequencies -- 1088.5238 1100.5601 1101.0463 Red. masses -- 1.5746 1.2071 1.3598 Frc consts -- 1.0993 0.8614 0.9713 IR Inten -- 0.1020 35.2123 0.0803 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 0.37 -0.22 0.02 0.34 0.06 -0.11 -0.23 -0.18 0.14 3 1 -0.21 0.11 -0.36 0.28 0.04 -0.12 -0.37 0.00 -0.02 4 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 5 1 -0.01 -0.21 0.02 -0.01 -0.04 0.01 0.00 -0.14 0.04 6 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 7 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.06 0.06 0.03 8 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 9 1 0.21 0.11 0.36 0.25 -0.04 -0.12 0.39 0.00 0.01 10 1 -0.37 -0.22 -0.02 0.33 -0.05 -0.10 0.25 -0.19 -0.15 11 6 -0.04 -0.01 0.01 -0.05 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.32 0.09 -0.16 -0.26 -0.10 0.13 13 1 0.20 0.01 -0.04 0.36 0.11 -0.11 -0.29 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.34 -0.11 -0.11 0.32 -0.04 -0.08 16 1 -0.12 0.04 0.06 0.30 -0.09 -0.15 0.29 -0.10 -0.14 22 23 24 A A A Frequencies -- 1170.4144 1208.2313 1267.8708 Red. masses -- 1.4783 1.1963 1.1693 Frc consts -- 1.1931 1.0290 1.1074 IR Inten -- 0.0809 0.2407 0.4085 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 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 3 1 0.02 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 5 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 8 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6119 1370.8166 1393.0664 Red. masses -- 1.1949 1.2505 1.1028 Frc consts -- 1.2900 1.3845 1.2609 IR Inten -- 0.0215 0.4066 0.7644 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 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.39 -0.10 3 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.21 0.02 -0.40 4 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.12 -0.03 6 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.02 -0.03 -0.03 7 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 8 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.12 0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.21 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.39 0.09 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.18 0.13 13 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.17 -0.10 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.17 0.10 16 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.18 -0.13 28 29 30 A A A Frequencies -- 1395.4447 1484.1574 1540.7582 Red. masses -- 1.1155 1.8385 3.8030 Frc consts -- 1.2798 2.3860 5.3192 IR Inten -- 0.2612 0.9742 3.6657 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 -0.08 0.19 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 3 1 -0.11 0.01 -0.19 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 4 6 0.01 -0.02 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 5 1 -0.02 0.07 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 6 6 -0.01 -0.02 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 7 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 8 1 0.02 0.07 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 9 1 0.11 0.01 0.19 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.08 0.19 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.35 -0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.35 0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6621 1720.6247 3144.4923 Red. masses -- 6.6541 8.8720 1.0978 Frc consts -- 11.1927 15.4755 6.3957 IR Inten -- 3.8801 0.0620 0.0030 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 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.08 -0.01 4 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 6 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 8 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.16 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1259 3150.5546 3174.0317 Red. masses -- 1.0936 1.0912 1.1085 Frc consts -- 6.3901 6.3816 6.5795 IR Inten -- 3.0506 0.8424 7.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 0.16 0.18 0.54 0.13 0.15 0.44 0.00 0.00 -0.02 3 1 -0.04 0.31 0.02 -0.03 0.26 0.02 0.01 -0.05 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.15 -0.13 -0.19 -0.18 -0.16 -0.24 0.03 0.03 0.04 6 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 1 -0.13 0.12 -0.17 0.19 -0.17 0.25 0.04 -0.03 0.05 9 1 -0.04 -0.29 0.02 0.04 0.29 -0.02 0.01 0.05 -0.01 10 1 0.15 -0.17 0.51 -0.14 0.16 -0.47 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.02 0.02 -0.03 0.08 -0.08 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.01 -0.02 0.02 0.08 0.12 -0.05 -0.21 -0.33 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 15 1 -0.01 0.02 -0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 16 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.3999 3183.2155 3187.1352 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4429 6.4829 6.2887 IR Inten -- 12.2269 42.1742 18.3210 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 -0.08 -0.08 -0.26 0.07 0.07 0.22 0.02 0.02 0.06 3 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 4 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.05 6 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 7 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 8 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 9 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.28 13 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.50 16 1 0.00 0.00 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9590 3198.0127 3198.5672 Red. masses -- 1.0516 1.0550 1.0507 Frc consts -- 6.3284 6.3572 6.3334 IR Inten -- 1.4692 4.4036 41.5084 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 -0.07 -0.10 -0.24 -0.08 -0.12 -0.29 0.06 0.09 0.22 3 1 -0.05 0.45 0.06 -0.07 0.61 0.09 0.04 -0.38 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 8 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 9 1 0.05 0.44 -0.06 -0.06 -0.60 0.09 -0.04 -0.40 0.06 10 1 0.07 -0.10 0.24 -0.08 0.12 -0.29 -0.07 0.09 -0.23 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.15 -0.15 0.22 -0.04 0.04 -0.06 0.18 -0.17 0.26 13 1 -0.06 -0.17 -0.31 0.01 0.03 0.06 -0.06 -0.19 -0.33 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 0.30 0.01 -0.02 0.05 0.06 -0.19 0.33 16 1 -0.15 -0.15 -0.22 -0.04 -0.03 -0.05 -0.18 -0.17 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.38232 467.72777 735.33292 X 0.99964 -0.00008 0.02693 Y 0.00008 1.00000 0.00001 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11779 Rotational constants (GHZ): 4.37638 3.85853 2.45432 1 imaginary frequencies ignored. Zero-point vibrational energy 371804.5 (Joules/Mol) 88.86340 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.27 355.00 391.75 560.67 607.08 (Kelvin) 727.98 905.89 985.94 1049.27 1175.10 1260.41 1318.02 1327.99 1350.02 1415.79 1428.07 1505.25 1566.14 1583.46 1584.16 1683.96 1738.37 1824.18 1947.54 1972.30 2004.31 2007.73 2135.37 2216.80 2431.04 2475.59 4524.22 4530.88 4532.94 4566.72 4567.25 4579.93 4585.57 4598.27 4601.22 4602.02 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.928 10.995 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210066D-51 -51.677644 -118.992172 Total V=0 0.288141D+14 13.459606 30.991887 Vib (Bot) 0.533119D-64 -64.273176 -147.994457 Vib (Bot) 1 0.138213D+01 0.140548 0.323624 Vib (Bot) 2 0.792218D+00 -0.101155 -0.232919 Vib (Bot) 3 0.708961D+00 -0.149378 -0.343955 Vib (Bot) 4 0.460813D+00 -0.336475 -0.774763 Vib (Bot) 5 0.415523D+00 -0.381405 -0.878217 Vib (Bot) 6 0.323098D+00 -0.490666 -1.129800 Vib (V=0) 0.731263D+01 0.864073 1.989602 Vib (V=0) 1 0.196979D+01 0.294419 0.677926 Vib (V=0) 2 0.143681D+01 0.157399 0.362424 Vib (V=0) 3 0.136754D+01 0.135940 0.313013 Vib (V=0) 4 0.117996D+01 0.071868 0.165482 Vib (V=0) 5 0.115012D+01 0.060744 0.139869 Vib (V=0) 6 0.109531D+01 0.039536 0.091036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134814D+06 5.129735 11.811651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009214 -0.000008737 0.000006786 2 1 0.000013254 0.000007430 0.000030174 3 1 0.000001083 0.000003185 -0.000008527 4 6 0.000055109 -0.000001855 0.000005649 5 1 0.000001063 -0.000000215 -0.000006465 6 6 -0.000046681 0.000024581 -0.000037339 7 6 -0.000012651 -0.000009795 0.000001504 8 1 0.000000769 0.000003135 0.000007415 9 1 -0.000002540 -0.000004781 -0.000003798 10 1 0.000002546 -0.000000323 -0.000000511 11 6 -0.000001457 -0.000016256 -0.000005266 12 1 0.000000249 0.000002133 -0.000023812 13 1 0.000007755 0.000004484 0.000008810 14 6 -0.000004097 0.000000220 0.000009397 15 1 -0.000000730 -0.000002704 0.000010496 16 1 -0.000004458 -0.000000503 0.000005485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055109 RMS 0.000014717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052240 RMS 0.000008858 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 --- -0.10307 0.00196 0.01092 0.01114 0.01225 Eigenvalues --- 0.01428 0.01673 0.01740 0.02264 0.02418 Eigenvalues --- 0.02790 0.03188 0.03285 0.03721 0.04074 Eigenvalues --- 0.04562 0.04852 0.05319 0.05624 0.06054 Eigenvalues --- 0.06682 0.07118 0.08321 0.08746 0.11549 Eigenvalues --- 0.11622 0.12453 0.16084 0.27496 0.33122 Eigenvalues --- 0.34594 0.34669 0.35393 0.35891 0.36300 Eigenvalues --- 0.36556 0.37063 0.37303 0.46582 0.60034 Eigenvalues --- 0.61597 0.726781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 -0.00606 -0.00247 -0.13706 0.26407 0.22875 R6 R7 R8 R9 R10 1 0.00205 0.13988 -0.12960 0.00306 -0.00059 R11 R12 R13 R14 R15 1 -0.00783 0.57504 -0.00626 -0.01067 -0.16274 R16 R17 A1 A2 A3 1 -0.00424 -0.00537 0.00863 0.02359 -0.20311 A4 A5 A6 A7 A8 1 0.03504 0.01795 0.02303 0.19995 0.01487 A9 A10 A11 A12 A13 1 0.02734 -0.04056 0.04520 -0.04772 0.00526 A14 A15 A16 A17 A18 1 0.02304 0.03182 -0.00556 0.00147 -0.03296 A19 A20 A21 A22 A23 1 -0.10716 -0.03221 -0.18512 0.03911 -0.01452 A24 A25 A26 A27 A28 1 0.04602 0.04687 0.18451 -0.02725 -0.07836 A29 A30 A31 A32 D1 1 -0.06512 0.03792 0.04732 -0.01534 -0.07808 D2 D3 D4 D5 D6 1 0.10987 0.00011 -0.17386 -0.18044 0.01782 D7 D8 D9 D10 D11 1 0.01124 0.04955 0.04297 -0.01403 -0.00789 D12 D13 D14 D15 D16 1 -0.03953 -0.00520 -0.01545 -0.04301 -0.00593 D17 D18 D19 D20 D21 1 0.01205 -0.01787 0.00010 -0.01645 0.14271 D22 D23 D24 D25 D26 1 0.01862 -0.02944 0.12972 0.00563 0.01126 D27 D28 D29 D30 D31 1 0.01146 -0.00586 -0.00052 -0.00033 -0.01765 D32 D33 D34 D35 D36 1 0.02380 0.02399 0.00667 0.00041 -0.12356 D37 D38 D39 D40 D41 1 0.07791 0.04513 0.14320 -0.03146 0.05989 D42 D43 D44 D45 D46 1 0.15796 -0.01670 -0.13650 -0.03843 -0.21309 Angle between quadratic step and forces= 71.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055526 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08017 -0.00001 0.00000 -0.00005 -0.00005 2.08012 R2 2.07656 0.00000 0.00000 0.00002 0.00002 2.07657 R3 2.61137 0.00000 0.00000 -0.00001 -0.00001 2.61137 R4 4.53974 0.00000 0.00000 -0.00025 -0.00025 4.53950 R5 4.47743 -0.00002 0.00000 -0.00110 -0.00110 4.47633 R6 2.08216 0.00000 0.00000 0.00000 0.00000 2.08216 R7 2.64074 0.00005 0.00000 0.00008 0.00008 2.64081 R8 2.61133 0.00002 0.00000 0.00004 0.00004 2.61137 R9 2.08216 0.00000 0.00000 -0.00001 -0.00001 2.08216 R10 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R11 2.08011 0.00000 0.00000 0.00001 0.00001 2.08012 R12 4.00480 0.00002 0.00000 -0.00003 -0.00003 4.00476 R13 2.07908 0.00000 0.00000 0.00000 0.00000 2.07909 R14 2.07796 0.00001 0.00000 0.00002 0.00002 2.07799 R15 2.61335 0.00002 0.00000 0.00002 0.00002 2.61337 R16 2.07798 0.00000 0.00000 0.00000 0.00000 2.07799 R17 2.07907 0.00000 0.00000 0.00001 0.00001 2.07909 A1 2.00273 0.00000 0.00000 -0.00008 -0.00008 2.00265 A2 2.11595 0.00000 0.00000 0.00015 0.00015 2.11610 A3 2.01573 -0.00001 0.00000 -0.00063 -0.00063 2.01510 A4 2.09450 -0.00001 0.00000 -0.00012 -0.00012 2.09437 A5 1.47896 0.00000 0.00000 -0.00023 -0.00023 1.47872 A6 1.56491 0.00001 0.00000 0.00088 0.00088 1.56579 A7 1.10686 0.00001 0.00000 0.00041 0.00041 1.10727 A8 2.08820 0.00000 0.00000 -0.00002 -0.00002 2.08819 A9 2.11499 0.00000 0.00000 0.00007 0.00007 2.11506 A10 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A11 2.11513 -0.00001 0.00000 -0.00007 -0.00007 2.11506 A12 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A13 2.08814 0.00001 0.00000 0.00005 0.00005 2.08819 A14 2.09432 0.00000 0.00000 0.00005 0.00005 2.09437 A15 2.11620 0.00000 0.00000 -0.00010 -0.00010 2.11610 A16 1.73377 0.00001 0.00000 0.00015 0.00014 1.73392 A17 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A18 1.77383 0.00000 0.00000 0.00002 0.00002 1.77385 A19 1.55117 -0.00001 0.00000 -0.00003 -0.00003 1.55114 A20 1.28784 -0.00001 0.00000 -0.00072 -0.00072 1.28712 A21 2.05730 0.00000 0.00000 -0.00012 -0.00012 2.05718 A22 1.72101 0.00001 0.00000 0.00061 0.00061 1.72162 A23 2.01194 0.00000 0.00000 0.00003 0.00003 2.01197 A24 2.09428 0.00000 0.00000 -0.00005 -0.00005 2.09422 A25 2.09449 0.00000 0.00000 0.00005 0.00005 2.09454 A26 1.08026 0.00000 0.00000 0.00005 0.00005 1.08031 A27 1.91897 -0.00001 0.00000 -0.00014 -0.00014 1.91884 A28 1.58538 0.00001 0.00000 0.00049 0.00049 1.58587 A29 1.57409 0.00000 0.00000 -0.00020 -0.00020 1.57389 A30 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A31 2.09420 0.00000 0.00000 0.00002 0.00002 2.09423 A32 2.01205 0.00000 0.00000 -0.00007 -0.00007 2.01197 D1 1.78550 0.00000 0.00000 -0.00003 -0.00003 1.78547 D2 -1.74962 -0.00001 0.00000 -0.00019 -0.00019 -1.74981 D3 0.10658 0.00000 0.00000 0.00062 0.00062 0.10720 D4 -2.71664 0.00000 0.00000 0.00025 0.00025 -2.71639 D5 0.60434 0.00000 0.00000 0.00009 0.00009 0.60442 D6 0.01111 0.00000 0.00000 0.00010 0.00010 0.01121 D7 -2.95109 0.00000 0.00000 -0.00007 -0.00007 -2.95116 D8 1.47238 0.00001 0.00000 0.00035 0.00035 1.47273 D9 -1.48982 0.00001 0.00000 0.00018 0.00018 -1.48964 D10 -0.23452 0.00000 0.00000 -0.00138 -0.00138 -0.23590 D11 -2.24078 0.00000 0.00000 -0.00110 -0.00110 -2.24188 D12 1.94483 0.00000 0.00000 -0.00089 -0.00089 1.94394 D13 -2.16714 0.00000 0.00000 -0.00119 -0.00119 -2.16833 D14 -0.23959 0.00000 0.00000 -0.00147 -0.00147 -0.24106 D15 2.04171 0.00000 0.00000 -0.00097 -0.00097 2.04074 D16 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D17 2.96469 -0.00001 0.00000 -0.00014 -0.00014 2.96455 D18 -2.96445 0.00000 0.00000 -0.00010 -0.00010 -2.96455 D19 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D20 2.95109 0.00000 0.00000 0.00007 0.00007 2.95116 D21 -0.60432 -0.00001 0.00000 -0.00010 -0.00010 -0.60442 D22 1.04306 -0.00001 0.00000 -0.00007 -0.00007 1.04299 D23 -0.01148 0.00001 0.00000 0.00027 0.00027 -0.01121 D24 2.71629 0.00000 0.00000 0.00011 0.00011 2.71639 D25 -1.91951 0.00000 0.00000 0.00013 0.00013 -1.91937 D26 -0.90388 0.00000 0.00000 -0.00081 -0.00081 -0.90469 D27 1.23429 0.00000 0.00000 -0.00064 -0.00064 1.23364 D28 -3.03675 0.00000 0.00000 -0.00071 -0.00071 -3.03746 D29 -3.05839 0.00000 0.00000 -0.00092 -0.00092 -3.05931 D30 -0.92022 0.00000 0.00000 -0.00076 -0.00076 -0.92098 D31 1.09193 0.00000 0.00000 -0.00083 -0.00083 1.09110 D32 1.21682 0.00000 0.00000 -0.00090 -0.00090 1.21592 D33 -2.92820 0.00000 0.00000 -0.00074 -0.00074 -2.92894 D34 -0.91604 0.00000 0.00000 -0.00081 -0.00081 -0.91685 D35 0.11047 0.00000 0.00000 0.00069 0.00069 0.11116 D36 1.58155 -0.00001 0.00000 -0.00022 -0.00022 1.58134 D37 -1.98500 -0.00001 0.00000 -0.00016 -0.00016 -1.98516 D38 -0.45706 0.00000 0.00000 0.00074 0.00074 -0.45633 D39 -2.25742 -0.00001 0.00000 0.00022 0.00022 -2.25721 D40 1.32890 0.00000 0.00000 0.00041 0.00041 1.32931 D41 -1.78686 0.00001 0.00000 0.00123 0.00123 -1.78563 D42 2.69597 0.00000 0.00000 0.00071 0.00071 2.69668 D43 -0.00089 0.00001 0.00000 0.00090 0.00090 0.00000 D44 1.79974 0.00000 0.00000 0.00114 0.00114 1.80088 D45 -0.00063 0.00000 0.00000 0.00063 0.00063 0.00000 D46 -2.69749 0.00000 0.00000 0.00082 0.00082 -2.69667 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 16:23:35 2011.