Entering Link 1 = C:\G03W\l1.exe PID= 2316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\exercise\prototypederiv.chk --------------------------------------------- # opt=(ts,modredundant) am1 geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,14=-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=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 4 D3 0 C 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 C 2 B10 1 A9 6 D8 0 C 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 H 12 B14 11 A13 2 D12 0 H 12 B15 11 A14 2 D13 0 Variables: B1 1.35899 B2 1.10231 B3 1.09865 B4 1.09998 B5 1.42266 B6 1.35898 B7 1.10231 B8 1.09865 B9 1.09998 B10 2.2 B11 1.35721 B12 1.09961 B13 1.0991 B14 1.0991 B15 1.09961 A1 120.26416 A2 120.94027 A3 122.52198 A4 121.92283 A5 121.92194 A6 117.06599 A7 120.94049 A8 122.52225 A9 97.62343 A10 109.97724 A11 86.53962 A12 86.42639 A13 121.32068 A14 121.35175 D1 0.27045 D2 -163.62629 D3 -169.53327 D4 0.00867 D5 170.11693 D6 169.53759 D7 -26.57272 D8 -60.70222 D9 51.93099 D10 174.11285 D11 -70.1732 D12 -98.24078 D13 98.42276 The following ModRedundant input section has been read: B 7 12 D B 2 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.359 estimate D2E/DX2 ! ! R2 R(1,3) 1.1023 estimate D2E/DX2 ! ! R3 R(1,6) 1.4227 estimate D2E/DX2 ! ! R4 R(1,11) 2.735 estimate D2E/DX2 ! ! R5 R(1,14) 2.7129 estimate D2E/DX2 ! ! R6 R(2,4) 1.0986 estimate D2E/DX2 ! ! R7 R(2,5) 1.1 estimate D2E/DX2 ! ! R8 R(2,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(2,13) 2.3994 estimate D2E/DX2 ! ! R10 R(2,14) 2.3972 estimate D2E/DX2 ! ! R11 R(4,11) 2.654 estimate D2E/DX2 ! ! R12 R(5,11) 2.3478 estimate D2E/DX2 ! ! R13 R(6,7) 1.359 estimate D2E/DX2 ! ! R14 R(6,8) 1.1023 estimate D2E/DX2 ! ! R15 R(6,12) 2.7349 estimate D2E/DX2 ! ! R16 R(6,15) 2.7128 estimate D2E/DX2 ! ! R17 R(7,9) 1.0986 estimate D2E/DX2 ! ! R18 R(7,10) 1.1 estimate D2E/DX2 ! ! R19 R(7,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(7,15) 2.3976 estimate D2E/DX2 ! ! R21 R(7,16) 2.3993 estimate D2E/DX2 ! ! R22 R(9,12) 2.654 estimate D2E/DX2 ! ! R23 R(10,12) 2.348 estimate D2E/DX2 ! ! R24 R(11,12) 1.3572 estimate D2E/DX2 ! ! R25 R(11,13) 1.0996 estimate D2E/DX2 ! ! R26 R(11,14) 1.0991 estimate D2E/DX2 ! ! R27 R(12,15) 1.0991 estimate D2E/DX2 ! ! R28 R(12,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2642 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9228 estimate D2E/DX2 ! ! A3 A(3,1,6) 117.0656 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.9403 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.522 estimate D2E/DX2 ! ! A6 A(4,2,5) 114.7343 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.9219 estimate D2E/DX2 ! ! A8 A(1,6,8) 117.066 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.2638 estimate D2E/DX2 ! ! A10 A(6,7,9) 120.9405 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.5222 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.7323 estimate D2E/DX2 ! ! A13 A(12,11,13) 121.3503 estimate D2E/DX2 ! ! A14 A(12,11,14) 121.3192 estimate D2E/DX2 ! ! A15 A(13,11,14) 115.3713 estimate D2E/DX2 ! ! A16 A(11,12,15) 121.3207 estimate D2E/DX2 ! ! A17 A(11,12,16) 121.3518 estimate D2E/DX2 ! ! A18 A(15,12,16) 115.3686 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.2704 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -163.6263 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -169.5333 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 26.57 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0087 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 170.1169 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -170.1048 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0035 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 169.5376 estimate D2E/DX2 ! ! D10 D(1,6,7,10) -26.5727 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.2609 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 163.6288 estimate D2E/DX2 ! ! D13 D(13,11,12,15) 163.349 estimate D2E/DX2 ! ! D14 D(13,11,12,16) 0.0126 estimate D2E/DX2 ! ! D15 D(14,11,12,15) 0.0129 estimate D2E/DX2 ! ! D16 D(14,11,12,16) -163.3235 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.358987 3 1 0 0.952074 0.000000 -0.555548 4 1 0 0.942305 0.004448 1.923851 5 1 0 -0.889870 -0.261459 1.950361 6 6 0 -1.188426 0.213752 -0.752268 7 6 0 -2.388957 0.429858 -0.153222 8 1 0 -1.074329 0.364411 -1.838252 9 1 0 -3.259692 0.760329 -0.736009 10 1 0 -2.624972 0.050901 0.852084 11 6 0 -0.713572 2.060497 1.650843 12 6 0 -1.847015 2.264759 0.932797 13 1 0 -0.751028 1.824627 2.724203 14 1 0 0.267617 2.380669 1.272977 15 1 0 -1.820080 2.756709 -0.049691 16 1 0 -2.840022 2.201297 1.400834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358987 0.000000 3 H 1.102306 2.138198 0.000000 4 H 2.142233 1.098649 2.479423 0.000000 5 H 2.159662 1.099979 3.121010 1.851560 0.000000 6 C 1.422657 2.432168 2.160122 3.427161 2.760283 7 C 2.432153 2.859837 3.392511 3.948736 2.673994 8 H 2.160127 3.392538 2.425784 4.283667 3.844389 9 H 3.427156 3.948759 4.283647 5.030207 3.725143 10 H 2.760274 2.673952 3.844382 3.725091 2.077103 11 C 2.734980 2.200003 3.447925 2.654015 2.347823 12 C 3.067687 2.953343 3.896049 3.724446 2.886753 13 H 3.363716 2.399400 4.121479 2.611702 2.229319 14 H 2.712872 2.397207 3.078891 2.554460 2.963017 15 H 3.303726 3.591171 3.942102 4.370421 3.738293 16 H 3.856652 3.593492 4.801367 4.405189 3.189081 6 7 8 9 10 6 C 0.000000 7 C 1.358982 0.000000 8 H 1.102306 2.138190 0.000000 9 H 2.142230 1.098649 2.479416 0.000000 10 H 2.159660 1.099979 3.121008 1.851539 0.000000 11 C 3.067718 2.953058 3.896234 3.724275 2.886164 12 C 2.734924 2.200000 3.447764 2.654031 2.347956 13 H 3.856434 3.592738 4.801328 4.404451 3.187883 14 H 3.304120 3.591252 3.942824 4.370748 3.737919 15 H 2.712790 2.397618 3.078666 2.555200 2.963519 16 H 3.363621 2.399280 4.121104 2.611247 2.229703 11 12 13 14 15 11 C 0.000000 12 C 1.357206 0.000000 13 H 1.099608 2.145702 0.000000 14 H 1.099102 2.144954 1.858192 0.000000 15 H 2.144968 1.099101 3.115468 2.499868 0.000000 16 H 2.145721 1.099613 2.501416 3.115436 1.858167 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 -1.242997 -0.710780 -0.294551 2 6 0 -0.426668 -1.429819 0.519966 3 1 0 -1.808807 -1.212008 -1.096865 4 1 0 -0.313691 -2.515029 0.391188 5 1 0 -0.053580 -1.038719 1.477984 6 6 0 -1.242407 0.711877 -0.294378 7 6 0 -0.425354 1.430018 0.520194 8 1 0 -1.807847 1.213776 -1.096533 9 1 0 -0.311535 2.515178 0.391723 10 1 0 -0.052482 1.038383 1.478078 11 6 0 1.491482 -0.679174 -0.252849 12 6 0 1.492000 0.678031 -0.253285 13 1 0 1.965775 -1.251187 0.557698 14 1 0 1.269088 -1.250702 -1.164946 15 1 0 1.269838 1.249166 -1.165685 16 1 0 1.966901 1.250229 0.556781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3200887 3.7936926 2.4163295 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 124.7492722632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.105895 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430432 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002992 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.102D-02 DiagD=F ESCF= 2.921065 Diff=-0.819D-01 RMSDP= 0.134D-02. It= 5 PL= 0.566D-03 DiagD=F ESCF= 2.931408 Diff= 0.103D-01 RMSDP= 0.931D-03. 3-point extrapolation. It= 6 PL= 0.340D-03 DiagD=F ESCF= 2.927195 Diff=-0.421D-02 RMSDP= 0.153D-02. It= 7 PL= 0.121D-02 DiagD=F ESCF= 2.920149 Diff=-0.705D-02 RMSDP= 0.134D-02. It= 8 PL= 0.486D-03 DiagD=F ESCF= 2.931982 Diff= 0.118D-01 RMSDP= 0.963D-03. It= 9 PL= 0.305D-03 DiagD=F ESCF= 2.927489 Diff=-0.449D-02 RMSDP= 0.176D-02. It= 10 PL= 0.655D-04 DiagD=F ESCF= 2.917867 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.442D-04 DiagD=F ESCF= 2.923259 Diff= 0.539D-02 RMSDP= 0.960D-04. It= 12 PL= 0.317D-04 DiagD=F ESCF= 2.923493 Diff= 0.234D-03 RMSDP= 0.304D-03. It= 13 PL= 0.219D-04 DiagD=F ESCF= 2.922954 Diff=-0.539D-03 RMSDP= 0.301D-04. It= 14 PL= 0.111D-04 DiagD=F ESCF= 2.923178 Diff= 0.224D-03 RMSDP= 0.241D-04. 3-point extrapolation. It= 15 PL= 0.662D-05 DiagD=F ESCF= 2.923176 Diff=-0.280D-05 RMSDP= 0.423D-04. It= 16 PL= 0.247D-04 DiagD=F ESCF= 2.923172 Diff=-0.369D-05 RMSDP= 0.330D-04. It= 17 PL= 0.935D-05 DiagD=F ESCF= 2.923178 Diff= 0.636D-05 RMSDP= 0.238D-04. It= 18 PL= 0.604D-05 DiagD=F ESCF= 2.923176 Diff=-0.273D-05 RMSDP= 0.452D-04. 3-point extrapolation. It= 19 PL= 0.100D-05 DiagD=F ESCF= 2.923169 Diff=-0.620D-05 RMSDP= 0.300D-05. It= 20 PL= 0.844D-06 DiagD=F ESCF= 2.923173 Diff= 0.397D-05 RMSDP= 0.163D-05. It= 21 PL= 0.480D-06 DiagD=F ESCF= 2.923173 Diff=-0.278D-06 RMSDP= 0.276D-05. It= 22 PL= 0.156D-06 DiagD=F ESCF= 2.923173 Diff=-0.240D-07 RMSDP= 0.305D-06. 4-point extrapolation. It= 23 PL= 0.654D-07 DiagD=F ESCF= 2.923173 Diff= 0.126D-07 RMSDP= 0.188D-06. It= 24 PL= 0.718D-07 DiagD=F ESCF= 2.923173 Diff= 0.541D-09 RMSDP= 0.525D-06. It= 25 PL= 0.386D-07 DiagD=F ESCF= 2.923173 Diff=-0.155D-08 RMSDP= 0.482D-07. Energy= 0.107426735493 NIter= 26. Dipole moment= 0.153302 -0.000049 0.055902 ********************************************************************** 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 -- -1.36495 -1.17900 -1.11573 -0.88815 -0.80717 Alpha occ. eigenvalues -- -0.68736 -0.62039 -0.58474 -0.53731 -0.51324 Alpha occ. eigenvalues -- -0.50276 -0.46199 -0.45515 -0.43829 -0.42429 Alpha occ. eigenvalues -- -0.33283 -0.32734 Alpha virt. eigenvalues -- 0.02104 0.04183 0.10182 0.15066 0.15442 Alpha virt. eigenvalues -- 0.15581 0.16170 0.16755 0.16919 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20778 0.20780 0.21364 Alpha virt. eigenvalues -- 0.21644 0.22294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159970 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177005 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878436 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886910 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159967 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.177000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894287 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221305 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221279 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893274 0.000000 0.000000 0.000000 14 H 0.000000 0.888828 0.000000 0.000000 15 H 0.000000 0.000000 0.888835 0.000000 16 H 0.000000 0.000000 0.000000 0.893266 Mulliken atomic charges: 1 1 C -0.159970 2 C -0.177005 3 H 0.121564 4 H 0.105716 5 H 0.113090 6 C -0.159967 7 C -0.177000 8 H 0.121563 9 H 0.105713 10 H 0.113083 11 C -0.221305 12 C -0.221279 13 H 0.106726 14 H 0.111172 15 H 0.111165 16 H 0.106734 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038407 2 C 0.041801 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.038404 7 C 0.041795 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.003406 12 C -0.003380 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001485 -0.000010620 0.000013971 2 6 0.006942946 -0.020088663 -0.002857983 3 1 -0.000006733 0.000020548 0.000012077 4 1 -0.000005852 -0.000017239 -0.000001049 5 1 0.000012675 0.000002610 -0.000006677 6 6 -0.000005732 0.000002017 0.000002324 7 6 -0.005280713 -0.017893474 -0.010581819 8 1 -0.000002321 0.000017929 0.000014176 9 1 0.000000116 -0.000013785 0.000000930 10 1 0.000003409 0.000009486 -0.000010864 11 6 -0.006934220 0.020064917 0.002835376 12 6 0.005270099 0.017850774 0.010563877 13 1 -0.000001890 0.000027368 -0.000004591 14 1 -0.000010514 0.000007765 0.000004493 15 1 0.000003795 0.000002631 0.000013094 16 1 0.000013450 0.000017737 0.000002665 ------------------------------------------------------------------- Cartesian Forces: Max 0.020088663 RMS 0.006185857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007806680 RMS 0.002323260 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036927 RMS(Int)= 0.00050374 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000179 -0.000244 0.000128 2 6 0 0.000522 -0.000561 1.358963 3 1 0 0.952140 -0.000181 -0.555613 4 1 0 0.942472 0.004356 1.923795 5 1 0 -0.889260 -0.261620 1.950436 6 6 0 -1.188382 0.213799 -0.751997 7 6 0 -2.388976 0.429986 -0.153105 8 1 0 -1.074281 0.364568 -1.837966 9 1 0 -3.259622 0.760512 -0.736099 10 1 0 -2.625180 0.051082 0.852147 11 6 0 -0.713908 2.060698 1.650734 12 6 0 -1.847268 2.265043 0.932733 13 1 0 -0.751171 1.824416 2.723884 14 1 0 0.267344 2.380465 1.272957 15 1 0 -1.820277 2.756904 -0.049769 16 1 0 -2.840296 2.201572 1.400719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358835 0.000000 3 H 1.102306 2.138032 0.000000 4 H 2.142062 1.098330 2.479431 0.000000 5 H 2.159426 1.099866 3.120799 1.851134 0.000000 6 C 1.422738 2.432200 2.160136 3.426991 2.760189 7 C 2.432414 2.860318 3.392655 3.948824 2.674388 8 H 2.160125 3.392473 2.425665 4.283443 3.844260 9 H 3.427402 3.949311 4.283710 5.030348 3.725701 10 H 2.760630 2.674666 3.844689 3.725420 2.077845 11 C 2.735307 2.200983 3.448319 2.654561 2.348134 12 C 3.068279 2.954481 3.896549 3.724990 2.887477 13 H 3.363444 2.399706 4.121349 2.611740 2.229089 14 H 2.712793 2.397473 3.078975 2.554463 2.962655 15 H 3.304303 3.592137 3.942549 4.370841 3.738864 16 H 3.857194 3.594632 4.801825 4.405757 3.189991 6 7 8 9 10 6 C 0.000000 7 C 1.358983 0.000000 8 H 1.102306 2.138097 0.000000 9 H 2.142238 1.098707 2.479234 0.000000 10 H 2.159662 1.099950 3.120940 1.851576 0.000000 11 C 3.067455 2.952779 3.895863 3.723992 2.886045 12 C 2.734968 2.199982 3.447620 2.653932 2.348034 13 H 3.855774 3.592200 4.800628 4.404055 3.187479 14 H 3.303638 3.590829 3.942288 4.370360 3.737619 15 H 2.712896 2.397633 3.078544 2.555063 2.963578 16 H 3.363666 2.399287 4.120980 2.611222 2.229757 11 12 13 14 15 11 C 0.000000 12 C 1.357125 0.000000 13 H 1.099485 2.145647 0.000000 14 H 1.099009 2.144914 1.857889 0.000000 15 H 2.144870 1.099076 3.115393 2.499894 0.000000 16 H 2.145665 1.099610 2.501490 3.115405 1.858157 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 -1.246433 -0.705153 -0.294635 2 6 0 -0.433980 -1.428330 0.519839 3 1 0 -1.814533 -1.203447 -1.097159 4 1 0 -0.325638 -2.513663 0.390828 5 1 0 -0.058829 -1.039140 1.477700 6 6 0 -1.238852 0.717565 -0.294356 7 6 0 -0.418552 1.431946 0.520263 8 1 0 -1.801760 1.222184 -1.096585 9 1 0 -0.299752 2.516619 0.391706 10 1 0 -0.047566 1.038675 1.478176 11 6 0 1.488484 -0.685714 -0.252804 12 6 0 1.495417 0.671393 -0.253174 13 1 0 1.959523 -1.260126 0.557777 14 1 0 1.263249 -1.256266 -1.164703 15 1 0 1.275937 1.243595 -1.165523 16 1 0 1.972868 1.241328 0.556984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194727 3.7932406 2.4159080 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 124.7460037711 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= 8.650131 Diff= 0.431D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.312669 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.956043 Diff=-0.357D+00 RMSDP= 0.245D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.910836 Diff=-0.452D-01 RMSDP= 0.303D-03. It= 5 PL= 0.525D-03 DiagD=F ESCF= 2.922426 Diff= 0.116D-01 RMSDP= 0.181D-03. It= 6 PL= 0.213D-03 DiagD=F ESCF= 2.922249 Diff=-0.177D-03 RMSDP= 0.210D-03. It= 7 PL= 0.473D-04 DiagD=F ESCF= 2.922081 Diff=-0.167D-03 RMSDP= 0.522D-04. It= 8 PL= 0.242D-04 DiagD=F ESCF= 2.922128 Diff= 0.467D-04 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.153D-04 DiagD=F ESCF= 2.922122 Diff=-0.641D-05 RMSDP= 0.585D-04. It= 10 PL= 0.560D-04 DiagD=F ESCF= 2.922110 Diff=-0.112D-04 RMSDP= 0.539D-04. It= 11 PL= 0.228D-04 DiagD=F ESCF= 2.922129 Diff= 0.186D-04 RMSDP= 0.376D-04. It= 12 PL= 0.143D-04 DiagD=F ESCF= 2.922122 Diff=-0.692D-05 RMSDP= 0.648D-04. 3-point extrapolation. It= 13 PL= 0.240D-05 DiagD=F ESCF= 2.922109 Diff=-0.133D-04 RMSDP= 0.660D-05. It= 14 PL= 0.146D-05 DiagD=F ESCF= 2.922117 Diff= 0.777D-05 RMSDP= 0.433D-05. It= 15 PL= 0.886D-06 DiagD=F ESCF= 2.922116 Diff=-0.895D-06 RMSDP= 0.688D-05. It= 16 PL= 0.359D-06 DiagD=F ESCF= 2.922116 Diff=-0.155D-06 RMSDP= 0.929D-06. 4-point extrapolation. It= 17 PL= 0.196D-06 DiagD=F ESCF= 2.922116 Diff= 0.727D-07 RMSDP= 0.642D-06. It= 18 PL= 0.183D-06 DiagD=F ESCF= 2.922116 Diff= 0.443D-08 RMSDP= 0.474D-05. It= 19 PL= 0.329D-06 DiagD=F ESCF= 2.922116 Diff=-0.598D-07 RMSDP= 0.104D-05. It= 20 PL= 0.260D-06 DiagD=F ESCF= 2.922116 Diff= 0.565D-07 RMSDP= 0.732D-06. 3-point extrapolation. It= 21 PL= 0.175D-06 DiagD=F ESCF= 2.922116 Diff=-0.261D-08 RMSDP= 0.165D-05. It= 22 PL= 0.712D-06 DiagD=F ESCF= 2.922116 Diff=-0.156D-08 RMSDP= 0.908D-06. It= 23 PL= 0.224D-06 DiagD=F ESCF= 2.922116 Diff= 0.291D-08 RMSDP= 0.634D-06. It= 24 PL= 0.140D-06 DiagD=F ESCF= 2.922116 Diff=-0.196D-08 RMSDP= 0.135D-05. It= 25 PL= 0.231D-07 DiagD=F ESCF= 2.922116 Diff=-0.536D-08 RMSDP= 0.348D-07. Energy= 0.107387875058 NIter= 26. Dipole moment= 0.153028 -0.000483 0.055815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006643 0.000009253 -0.000063005 2 6 0.006798415 -0.020049658 -0.002893669 3 1 -0.000003337 0.000022722 -0.000000887 4 1 0.000189832 -0.000037013 0.000088284 5 1 -0.000065781 -0.000007616 0.000033380 6 6 -0.000075981 -0.000000795 0.000009319 7 6 -0.005237411 -0.017967121 -0.010668638 8 1 0.000005028 0.000020542 0.000009490 9 1 0.000028922 -0.000022089 0.000023161 10 1 0.000009234 0.000015692 0.000008876 11 6 -0.006971626 0.020078141 0.002808956 12 6 0.005304572 0.017890533 0.010613362 13 1 -0.000021717 0.000006201 0.000073446 14 1 0.000038756 0.000022030 -0.000035028 15 1 -0.000000818 0.000008015 -0.000006926 16 1 0.000008557 0.000011165 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.020078141 RMS 0.006193411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007848119 RMS 0.002320264 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036937 RMS(Int)= 0.00050374 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000245 0.000099 0.000088 2 6 0 -0.000064 0.000136 1.359076 3 1 0 0.951841 0.000208 -0.555439 4 1 0 0.942403 0.004626 1.923780 5 1 0 -0.889797 -0.261329 1.950601 6 6 0 -1.188671 0.213584 -0.752408 7 6 0 -2.389283 0.429450 -0.153783 8 1 0 -1.074343 0.364244 -1.838368 9 1 0 -3.259730 0.760274 -0.736196 10 1 0 -2.625320 0.050912 0.851553 11 6 0 -0.713344 2.060694 1.651084 12 6 0 -1.846735 2.264849 0.933078 13 1 0 -0.750749 1.824803 2.724438 14 1 0 0.267813 2.380794 1.273148 15 1 0 -1.820005 2.756442 -0.049491 16 1 0 -2.839736 2.201009 1.400786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358988 0.000000 3 H 1.102306 2.138105 0.000000 4 H 2.142241 1.098706 2.479241 0.000000 5 H 2.159665 1.099951 3.120941 1.851597 0.000000 6 C 1.422738 2.432429 2.160120 3.427407 2.760639 7 C 2.432185 2.860318 3.392446 3.949288 2.674709 8 H 2.160141 3.392683 2.425665 4.283730 3.844696 9 H 3.426985 3.948848 4.283423 5.030348 3.725471 10 H 2.760180 2.674346 3.844253 3.725649 2.077845 11 C 2.735023 2.199985 3.447781 2.653917 2.347901 12 C 3.067424 2.953064 3.895679 3.724163 2.886634 13 H 3.363761 2.399406 4.121354 2.611678 2.229373 14 H 2.712977 2.397222 3.078769 2.554323 2.963076 15 H 3.303244 3.590748 3.941567 4.370033 3.737994 16 H 3.855992 3.592953 4.800667 4.404792 3.188678 6 7 8 9 10 6 C 0.000000 7 C 1.358830 0.000000 8 H 1.102306 2.138023 0.000000 9 H 2.142060 1.098330 2.479423 0.000000 10 H 2.159424 1.099866 3.120798 1.851112 0.000000 11 C 3.068310 2.954196 3.896734 3.724820 2.886889 12 C 2.735251 2.200981 3.448159 2.654577 2.348266 13 H 3.856976 3.593878 4.801785 4.405020 3.188793 14 H 3.304697 3.592219 3.943270 4.371168 3.738490 15 H 2.712712 2.397884 3.078750 2.555202 2.963158 16 H 3.363349 2.399587 4.120975 2.611284 2.229472 11 12 13 14 15 11 C 0.000000 12 C 1.357125 0.000000 13 H 1.099606 2.145646 0.000000 14 H 1.099076 2.144855 1.858182 0.000000 15 H 2.144929 1.099009 3.115436 2.499894 0.000000 16 H 2.145666 1.099490 2.501490 3.115361 1.857864 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 1.239447 0.716472 -0.294528 2 6 0 0.419868 1.431752 0.520034 3 1 0 1.802728 1.220421 -1.096917 4 1 0 0.301909 2.516481 0.391171 5 1 0 0.048662 1.039016 1.478082 6 6 0 1.245848 -0.706252 -0.294463 7 6 0 0.432666 -1.428537 0.520068 8 1 0 1.813581 -1.205219 -1.096827 9 1 0 0.323482 -2.513821 0.391362 10 1 0 0.057729 -1.038810 1.477794 11 6 0 -1.494904 0.672539 -0.252738 12 6 0 -1.489007 -0.684573 -0.253240 13 1 0 -1.971746 1.242293 0.557901 14 1 0 -1.275193 1.245135 -1.164784 15 1 0 -1.264007 -1.254733 -1.165442 16 1 0 -1.960653 -1.259172 0.556860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194711 3.7932417 2.4159079 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 124.7460025259 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= 0.727D+00 DiagD=T ESCF= 101.646170 Diff= 0.973D+02 RMSDP= 0.243D+00. It= 2 PL= 0.379D-01 DiagD=T ESCF= 19.736799 Diff=-0.819D+02 RMSDP= 0.451D-01. It= 3 PL= 0.207D-01 DiagD=F ESCF= 6.053454 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.583D-02 DiagD=F ESCF= -0.545704 Diff=-0.660D+01 RMSDP= 0.697D-02. It= 5 PL= 0.385D-02 DiagD=F ESCF= 2.979271 Diff= 0.352D+01 RMSDP= 0.286D-02. It= 6 PL= 0.127D-02 DiagD=F ESCF= 2.933724 Diff=-0.455D-01 RMSDP= 0.159D-02. It= 7 PL= 0.317D-03 DiagD=F ESCF= 2.922727 Diff=-0.110D-01 RMSDP= 0.604D-03. It= 8 PL= 0.151D-03 DiagD=F ESCF= 2.923361 Diff= 0.634D-03 RMSDP= 0.385D-03. 3-point extrapolation. It= 9 PL= 0.960D-04 DiagD=F ESCF= 2.922681 Diff=-0.680D-03 RMSDP= 0.631D-03. It= 10 PL= 0.472D-03 DiagD=F ESCF= 2.921379 Diff=-0.130D-02 RMSDP= 0.494D-03. It= 11 PL= 0.215D-03 DiagD=F ESCF= 2.923586 Diff= 0.221D-02 RMSDP= 0.422D-03. It= 12 PL= 0.111D-03 DiagD=F ESCF= 2.922786 Diff=-0.801D-03 RMSDP= 0.656D-03. It= 13 PL= 0.390D-04 DiagD=F ESCF= 2.921454 Diff=-0.133D-02 RMSDP= 0.102D-03. It= 14 PL= 0.240D-04 DiagD=F ESCF= 2.922129 Diff= 0.675D-03 RMSDP= 0.401D-04. It= 15 PL= 0.132D-04 DiagD=F ESCF= 2.922121 Diff=-0.776D-05 RMSDP= 0.511D-04. It= 16 PL= 0.569D-05 DiagD=F ESCF= 2.922112 Diff=-0.889D-05 RMSDP= 0.114D-04. 4-point extrapolation. It= 17 PL= 0.180D-05 DiagD=F ESCF= 2.922116 Diff= 0.326D-05 RMSDP= 0.604D-05. It= 18 PL= 0.222D-05 DiagD=F ESCF= 2.922116 Diff=-0.152D-07 RMSDP= 0.258D-04. It= 19 PL= 0.121D-05 DiagD=F ESCF= 2.922114 Diff=-0.196D-05 RMSDP= 0.389D-05. It= 20 PL= 0.260D-05 DiagD=F ESCF= 2.922116 Diff= 0.182D-05 RMSDP= 0.438D-05. It= 21 PL= 0.115D-05 DiagD=F ESCF= 2.922115 Diff=-0.842D-07 RMSDP= 0.592D-05. 3-point extrapolation. It= 22 PL= 0.384D-06 DiagD=F ESCF= 2.922115 Diff=-0.112D-06 RMSDP= 0.120D-05. It= 23 PL= 0.334D-06 DiagD=F ESCF= 2.922115 Diff= 0.579D-07 RMSDP= 0.491D-06. It= 24 PL= 0.175D-06 DiagD=F ESCF= 2.922115 Diff=-0.130D-07 RMSDP= 0.551D-06. It= 25 PL= 0.788D-07 DiagD=F ESCF= 2.922115 Diff=-0.105D-08 RMSDP= 0.141D-06. It= 26 PL= 0.259D-07 DiagD=F ESCF= 2.922115 Diff= 0.314D-09 RMSDP= 0.788D-07. Energy= 0.107387866592 NIter= 27. Dipole moment= -0.153028 -0.000385 0.055815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022486 -0.000029856 0.000078848 2 6 0.006984075 -0.020162027 -0.002946338 3 1 -0.000004845 0.000024135 0.000003928 4 1 -0.000038968 -0.000014428 -0.000018010 5 1 -0.000005522 0.000013192 -0.000002133 6 6 0.000070332 0.000006769 -0.000021304 7 6 -0.005182162 -0.017898329 -0.010463768 8 1 0.000008336 0.000018790 0.000005804 9 1 -0.000161214 0.000030632 -0.000135714 10 1 -0.000003490 -0.000013573 0.000074507 11 6 -0.006981814 0.020119527 0.002833007 12 6 0.005311722 0.017849913 0.010587619 13 1 0.000000850 0.000019431 -0.000002552 14 1 0.000010369 0.000008508 0.000000596 15 1 0.000022837 0.000022346 -0.000045621 16 1 -0.000052991 0.000004971 0.000051132 ------------------------------------------------------------------- Cartesian Forces: Max 0.020162027 RMS 0.006193471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007846490 RMS 0.002320292 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01615 0.00615 0.01891 0.01916 0.01964 Eigenvalues --- 0.02156 0.02234 0.02386 0.02426 0.02450 Eigenvalues --- 0.02458 0.02616 0.02627 0.02645 0.02730 Eigenvalues --- 0.03972 0.09939 0.13607 0.14745 0.15125 Eigenvalues --- 0.15266 0.15376 0.15873 0.15889 0.15967 Eigenvalues --- 0.15972 0.16125 0.20228 0.31723 0.32091 Eigenvalues --- 0.32246 0.32544 0.33034 0.33188 0.33431 Eigenvalues --- 0.33454 0.33664 0.33768 0.40678 0.49431 Eigenvalues --- 0.49746 0.520861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06075 0.00932 0.03782 0.21031 -0.02237 R6 R7 R8 R9 R10 1 -0.00153 0.00746 0.39373 0.13087 0.13342 R11 R12 R13 R14 R15 1 0.23908 0.12127 -0.06100 0.00928 0.20909 R16 R17 R18 R19 R20 1 -0.02397 -0.00178 0.00722 0.39361 0.13279 R21 R22 R23 R24 R25 1 0.12935 0.23905 0.12052 -0.06740 0.00131 R26 R27 R28 A1 A2 1 0.00249 0.00250 0.00130 0.01690 0.01103 A3 A4 A5 A6 A7 1 -0.02065 0.04709 0.00162 0.01319 0.01064 A8 A9 A10 A11 A12 1 -0.02037 0.01681 0.04678 0.00191 0.01344 A13 A14 A15 A16 A17 1 0.04105 0.04042 -0.01250 0.04018 0.04061 A18 D1 D2 D3 D4 1 -0.01238 0.08710 -0.18576 0.03995 -0.23291 D5 D6 D7 D8 D9 1 0.00059 0.04850 -0.04866 -0.00075 -0.04199 D10 D11 D12 D13 D14 1 0.23175 -0.08780 0.18594 0.28321 0.00081 D15 D16 1 -0.00148 -0.28388 RFO step: Lambda0=1.063175965D-02 Lambda=-7.27308854D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02438530 RMS(Int)= 0.00088035 Iteration 2 RMS(Cart)= 0.00073809 RMS(Int)= 0.00045096 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56811 -0.00124 0.00000 0.01635 0.01637 2.58449 R2 2.08306 -0.00001 0.00000 -0.00276 -0.00276 2.08029 R3 2.68843 0.00130 0.00000 -0.00923 -0.00940 2.67903 R4 5.16836 0.00299 0.00000 -0.05957 -0.05962 5.10874 R5 5.12658 0.00021 0.00000 0.01632 0.01614 5.14273 R6 2.07615 -0.00213 0.00000 -0.00192 -0.00203 2.07411 R7 2.07866 -0.00117 0.00000 -0.00380 -0.00371 2.07495 R8 4.15740 0.00780 0.00000 -0.10743 -0.10736 4.05004 R9 4.53421 0.00255 0.00000 -0.02986 -0.02985 4.50436 R10 4.53006 0.00230 0.00000 -0.03154 -0.03131 4.49875 R11 5.01536 0.00362 0.00000 -0.08922 -0.08903 4.92633 R12 4.43674 0.00316 0.00000 -0.01214 -0.01237 4.42437 R13 2.56810 -0.00123 0.00000 0.01645 0.01648 2.58458 R14 2.08306 -0.00001 0.00000 -0.00275 -0.00275 2.08031 R15 5.16826 0.00299 0.00000 -0.05858 -0.05861 5.10965 R16 5.12643 0.00021 0.00000 0.01735 0.01717 5.14360 R17 2.07615 -0.00213 0.00000 -0.00184 -0.00195 2.07419 R18 2.07866 -0.00116 0.00000 -0.00371 -0.00362 2.07504 R19 4.15740 0.00781 0.00000 -0.10678 -0.10671 4.05069 R20 4.53084 0.00228 0.00000 -0.03114 -0.03092 4.49992 R21 4.53398 0.00255 0.00000 -0.02851 -0.02850 4.50548 R22 5.01539 0.00363 0.00000 -0.08862 -0.08844 4.92695 R23 4.43699 0.00315 0.00000 -0.01161 -0.01184 4.42516 R24 2.56475 -0.00131 0.00000 0.01791 0.01808 2.58283 R25 2.07796 -0.00104 0.00000 -0.00174 -0.00175 2.07621 R26 2.07700 -0.00097 0.00000 -0.00208 -0.00214 2.07487 R27 2.07700 -0.00097 0.00000 -0.00208 -0.00213 2.07487 R28 2.07797 -0.00104 0.00000 -0.00175 -0.00175 2.07621 A1 2.09901 -0.00088 0.00000 -0.00871 -0.00859 2.09041 A2 2.12795 0.00177 0.00000 0.00188 0.00146 2.12942 A3 2.04318 -0.00086 0.00000 0.00352 0.00358 2.04676 A4 2.11081 0.00138 0.00000 -0.01156 -0.01216 2.09865 A5 2.13841 0.00018 0.00000 0.00042 -0.00032 2.13809 A6 2.00249 -0.00037 0.00000 -0.00483 -0.00556 1.99694 A7 2.12794 0.00178 0.00000 0.00205 0.00165 2.12958 A8 2.04319 -0.00087 0.00000 0.00343 0.00349 2.04668 A9 2.09900 -0.00088 0.00000 -0.00864 -0.00852 2.09048 A10 2.11081 0.00138 0.00000 -0.01140 -0.01201 2.09880 A11 2.13842 0.00018 0.00000 0.00031 -0.00044 2.13798 A12 2.00246 -0.00037 0.00000 -0.00493 -0.00565 1.99680 A13 2.11796 0.00100 0.00000 -0.01131 -0.01253 2.10543 A14 2.11742 0.00077 0.00000 -0.01115 -0.01218 2.10524 A15 2.01361 -0.00078 0.00000 0.00084 -0.00048 2.01313 A16 2.11745 0.00076 0.00000 -0.01102 -0.01200 2.10544 A17 2.11799 0.00100 0.00000 -0.01107 -0.01225 2.10574 A18 2.01356 -0.00078 0.00000 0.00084 -0.00043 2.01313 D1 0.00472 0.00258 0.00000 -0.01076 -0.01058 -0.00586 D2 -2.85582 -0.00256 0.00000 0.05987 0.05990 -2.79591 D3 -2.95891 0.00249 0.00000 0.01130 0.01158 -2.94734 D4 0.46373 -0.00265 0.00000 0.08193 0.08206 0.54579 D5 0.00015 0.00000 0.00000 -0.00050 -0.00050 -0.00035 D6 2.96910 0.00007 0.00000 -0.02210 -0.02233 2.94678 D7 -2.96889 -0.00008 0.00000 0.02208 0.02231 -2.94658 D8 0.00006 0.00000 0.00000 0.00048 0.00048 0.00054 D9 2.95899 -0.00250 0.00000 -0.01020 -0.01047 2.94852 D10 -0.46378 0.00265 0.00000 -0.08103 -0.08115 -0.54494 D11 -0.00455 -0.00259 0.00000 0.01087 0.01070 0.00615 D12 2.85586 0.00256 0.00000 -0.05996 -0.05999 2.79587 D13 2.85098 0.00399 0.00000 -0.08892 -0.08851 2.76247 D14 0.00022 0.00000 0.00000 -0.00070 -0.00069 -0.00047 D15 0.00023 -0.00001 0.00000 0.00087 0.00086 0.00108 D16 -2.85053 -0.00400 0.00000 0.08909 0.08868 -2.76186 Item Value Threshold Converged? Maximum Force 0.007807 0.000450 NO RMS Force 0.002323 0.000300 NO Maximum Displacement 0.066027 0.001800 NO RMS Displacement 0.024469 0.001200 NO Predicted change in Energy= 3.978517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004459 -0.004925 0.001268 2 6 0 0.002689 0.022272 1.368629 3 1 0 0.948175 -0.007235 -0.550401 4 1 0 0.953744 0.036204 1.916322 5 1 0 -0.862579 -0.287495 1.969463 6 6 0 -1.188674 0.208492 -0.748339 7 6 0 -2.392751 0.453562 -0.147720 8 1 0 -1.078666 0.357515 -1.833496 9 1 0 -3.249575 0.792185 -0.744334 10 1 0 -2.658914 0.036138 0.832414 11 6 0 -0.708437 2.025556 1.641419 12 6 0 -1.850023 2.231990 0.918755 13 1 0 -0.757166 1.831500 2.721730 14 1 0 0.260325 2.386956 1.272052 15 1 0 -1.815577 2.761416 -0.042527 16 1 0 -2.834079 2.206665 1.406710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367651 0.000000 3 H 1.100843 2.139507 0.000000 4 H 2.141793 1.097573 2.467111 0.000000 5 H 2.165642 1.098018 3.115620 1.845706 0.000000 6 C 1.417682 2.436304 2.156813 3.423456 2.781867 7 C 2.436461 2.867657 3.396509 3.953920 2.715337 8 H 2.156766 3.396369 2.426409 4.277273 3.863318 9 H 3.423753 3.954061 4.277591 5.031748 3.772022 10 H 2.781837 2.715115 3.863308 3.771757 2.150450 11 C 2.703430 2.143190 3.417700 2.606902 2.341277 12 C 3.041657 2.918524 3.873300 3.698340 2.902901 13 H 3.367482 2.383604 4.122617 2.607486 2.251034 14 H 2.721415 2.380638 3.086522 2.534156 2.983284 15 H 3.306767 3.577759 3.944830 4.351207 3.775204 16 H 3.856572 3.580542 4.799696 4.395249 3.228675 6 7 8 9 10 6 C 0.000000 7 C 1.367700 0.000000 8 H 1.100852 2.139599 0.000000 9 H 2.141968 1.097616 2.467398 0.000000 10 H 2.165662 1.098066 3.115693 1.845704 0.000000 11 C 3.040279 2.917036 3.872269 3.697351 2.901144 12 C 2.703910 2.143532 3.418119 2.607230 2.341693 13 H 3.855092 3.578769 4.798549 4.393845 3.226372 14 H 3.305645 3.576671 3.944104 4.350690 3.773802 15 H 2.721874 2.381257 3.086964 2.535104 2.983936 16 H 3.368129 2.384197 4.123078 2.607754 2.252040 11 12 13 14 15 11 C 0.000000 12 C 1.366776 0.000000 13 H 1.098683 2.146030 0.000000 14 H 1.097972 2.145321 1.856175 0.000000 15 H 2.145442 1.097971 3.102594 2.485500 0.000000 16 H 2.146216 1.098685 2.486683 3.102576 1.856175 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 -1.248154 -0.701737 -0.281099 2 6 0 -0.405565 -1.431717 0.511139 3 1 0 -1.822408 -1.202670 -1.075551 4 1 0 -0.304788 -2.514268 0.360826 5 1 0 -0.060046 -1.075373 1.490567 6 6 0 -1.239636 0.715919 -0.281050 7 6 0 -0.388667 1.435890 0.511476 8 1 0 -1.808288 1.223698 -1.075197 9 1 0 -0.275686 2.517396 0.361998 10 1 0 -0.047180 1.075039 1.490722 11 6 0 1.455106 -0.691508 -0.252575 12 6 0 1.463823 0.675239 -0.252997 13 1 0 1.971289 -1.254376 0.537260 14 1 0 1.262050 -1.249841 -1.178067 15 1 0 1.276923 1.235614 -1.178519 16 1 0 1.986685 1.232259 0.536594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3205904 3.8844391 2.4424072 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 125.0645807959 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= 0.726D+00 DiagD=T ESCF= 101.449950 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.378D-01 DiagD=T ESCF= 19.947123 Diff=-0.815D+02 RMSDP= 0.454D-01. It= 3 PL= 0.213D-01 DiagD=F ESCF= 6.085027 Diff=-0.139D+02 RMSDP= 0.407D-01. It= 4 PL= 0.535D-02 DiagD=F ESCF= -0.522594 Diff=-0.661D+01 RMSDP= 0.668D-02. It= 5 PL= 0.403D-02 DiagD=F ESCF= 3.088962 Diff= 0.361D+01 RMSDP= 0.289D-02. It= 6 PL= 0.137D-02 DiagD=F ESCF= 3.041930 Diff=-0.470D-01 RMSDP= 0.150D-02. It= 7 PL= 0.362D-03 DiagD=F ESCF= 3.031908 Diff=-0.100D-01 RMSDP= 0.567D-03. It= 8 PL= 0.165D-03 DiagD=F ESCF= 3.032589 Diff= 0.681D-03 RMSDP= 0.387D-03. 3-point extrapolation. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.031891 Diff=-0.697D-03 RMSDP= 0.697D-03. It= 10 PL= 0.505D-03 DiagD=F ESCF= 3.030932 Diff=-0.959D-03 RMSDP= 0.454D-03. It= 11 PL= 0.223D-03 DiagD=F ESCF= 3.032642 Diff= 0.171D-02 RMSDP= 0.398D-03. It= 12 PL= 0.117D-03 DiagD=F ESCF= 3.031920 Diff=-0.722D-03 RMSDP= 0.700D-03. It= 13 PL= 0.516D-04 DiagD=F ESCF= 3.030398 Diff=-0.152D-02 RMSDP= 0.119D-03. It= 14 PL= 0.291D-04 DiagD=F ESCF= 3.031178 Diff= 0.780D-03 RMSDP= 0.575D-04. It= 15 PL= 0.140D-04 DiagD=F ESCF= 3.031162 Diff=-0.161D-04 RMSDP= 0.806D-04. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.031140 Diff=-0.223D-04 RMSDP= 0.205D-04. 4-point extrapolation. It= 17 PL= 0.370D-05 DiagD=F ESCF= 3.031148 Diff= 0.765D-05 RMSDP= 0.124D-04. It= 18 PL= 0.522D-05 DiagD=F ESCF= 3.031147 Diff=-0.485D-06 RMSDP= 0.579D-04. It= 19 PL= 0.268D-05 DiagD=F ESCF= 3.031137 Diff=-0.968D-05 RMSDP= 0.677D-05. It= 20 PL= 0.594D-05 DiagD=F ESCF= 3.031147 Diff= 0.930D-05 RMSDP= 0.829D-05. It= 21 PL= 0.254D-05 DiagD=F ESCF= 3.031146 Diff=-0.304D-06 RMSDP= 0.113D-04. 3-point extrapolation. It= 22 PL= 0.986D-06 DiagD=F ESCF= 3.031146 Diff=-0.425D-06 RMSDP= 0.296D-05. It= 23 PL= 0.879D-06 DiagD=F ESCF= 3.031146 Diff= 0.188D-06 RMSDP= 0.149D-05. It= 24 PL= 0.360D-06 DiagD=F ESCF= 3.031146 Diff=-0.613D-07 RMSDP= 0.176D-05. It= 25 PL= 0.255D-06 DiagD=F ESCF= 3.031146 Diff=-0.111D-07 RMSDP= 0.551D-06. 4-point extrapolation. It= 26 PL= 0.102D-06 DiagD=F ESCF= 3.031146 Diff= 0.258D-08 RMSDP= 0.354D-06. It= 27 PL= 0.181D-06 DiagD=F ESCF= 3.031146 Diff=-0.115D-08 RMSDP= 0.146D-05. It= 28 PL= 0.759D-07 DiagD=F ESCF= 3.031146 Diff=-0.602D-08 RMSDP= 0.176D-06. It= 29 PL= 0.162D-06 DiagD=F ESCF= 3.031146 Diff= 0.637D-08 RMSDP= 0.213D-06. It= 30 PL= 0.718D-07 DiagD=F ESCF= 3.031146 Diff=-0.222D-09 RMSDP= 0.297D-06. It= 31 PL= 0.380D-07 DiagD=F ESCF= 3.031146 Diff=-0.268D-09 RMSDP= 0.750D-07. Energy= 0.111394752269 NIter= 32. Dipole moment= 0.198090 -0.001228 0.049375 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007060720 0.001549668 -0.005355912 2 6 0.003372914 -0.012821237 -0.001819083 3 1 0.000719969 -0.000467604 -0.000666708 4 1 0.001099728 0.000235502 0.000689751 5 1 -0.001964694 -0.000903349 -0.000017730 6 6 0.007822286 -0.001227638 0.004091738 7 6 -0.002917908 -0.011679865 -0.005832716 8 1 0.000177084 -0.000352184 -0.000994867 9 1 -0.000939358 0.000620197 -0.000617631 10 1 0.000577594 -0.001329524 0.001560859 11 6 -0.001871343 0.012995631 0.003579038 12 6 0.000867627 0.012292610 0.005208389 13 1 0.000035129 -0.000262739 0.001118578 14 1 0.001167750 0.000597700 -0.000307027 15 1 -0.000038424 0.000823773 -0.001053170 16 1 -0.001047633 -0.000070939 0.000416491 ------------------------------------------------------------------- Cartesian Forces: Max 0.012995631 RMS 0.004339067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007665728 RMS 0.001903994 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02772 0.00652 0.01883 0.01921 0.01965 Eigenvalues --- 0.02158 0.02254 0.02389 0.02430 0.02455 Eigenvalues --- 0.02471 0.02654 0.02658 0.02721 0.02730 Eigenvalues --- 0.04009 0.10051 0.13540 0.14667 0.14968 Eigenvalues --- 0.15168 0.15376 0.15846 0.15858 0.15945 Eigenvalues --- 0.15969 0.16160 0.20216 0.31480 0.31906 Eigenvalues --- 0.31974 0.32525 0.32926 0.33090 0.33431 Eigenvalues --- 0.33460 0.33658 0.33767 0.40760 0.49370 Eigenvalues --- 0.49691 0.520981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.06465 0.00083 0.10758 0.17873 -0.03089 R6 R7 R8 R9 R10 1 -0.01439 -0.00453 0.39603 0.11596 0.09727 R11 R12 R13 R14 R15 1 0.30381 0.06602 -0.06436 0.00086 0.18015 R16 R17 R18 R19 R20 1 -0.02953 -0.01417 -0.00458 0.39656 0.09925 R21 R22 R23 R24 R25 1 0.11668 0.30219 0.06765 -0.09249 -0.00680 R26 R27 R28 A1 A2 1 -0.00574 -0.00589 -0.00681 -0.01087 0.05794 A3 A4 A5 A6 A7 1 -0.04399 0.04158 0.03145 0.00625 0.05846 A8 A9 A10 A11 A12 1 -0.04416 -0.01101 0.04150 0.03159 0.00636 A13 A14 A15 A16 A17 1 0.04469 0.04060 0.00023 0.04097 0.04513 A18 D1 D2 D3 D4 1 0.00032 0.07624 -0.19736 0.06301 -0.21058 D5 D6 D7 D8 D9 1 -0.00067 0.01674 -0.01683 0.00058 -0.06203 D10 D11 D12 D13 D14 1 0.21194 -0.07655 0.19742 0.26571 -0.00152 D15 D16 1 0.00254 -0.26469 RFO step: Lambda0=2.620861491D-03 Lambda=-1.26923268D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.04054250 RMS(Int)= 0.00104187 Iteration 2 RMS(Cart)= 0.00109993 RMS(Int)= 0.00025759 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00025759 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58449 -0.00006 0.00000 0.01481 0.01489 2.59937 R2 2.08029 0.00096 0.00000 0.00271 0.00271 2.08300 R3 2.67903 -0.00767 0.00000 -0.04742 -0.04732 2.63171 R4 5.10874 0.00300 0.00000 -0.02453 -0.02456 5.08419 R5 5.14273 0.00043 0.00000 0.02862 0.02862 5.17135 R6 2.07411 0.00102 0.00000 0.00453 0.00463 2.07874 R7 2.07495 0.00043 0.00000 0.00381 0.00379 2.07874 R8 4.05004 0.00389 0.00000 -0.08200 -0.08198 3.96806 R9 4.50436 0.00218 0.00000 -0.00996 -0.00986 4.49450 R10 4.49875 0.00206 0.00000 0.01143 0.01147 4.51022 R11 4.92633 0.00047 0.00000 -0.13330 -0.13348 4.79285 R12 4.42437 0.00336 0.00000 0.04797 0.04800 4.47237 R13 2.58458 -0.00014 0.00000 0.01444 0.01450 2.59907 R14 2.08031 0.00095 0.00000 0.00265 0.00265 2.08296 R15 5.10965 0.00296 0.00000 -0.02920 -0.02925 5.08040 R16 5.14360 0.00035 0.00000 0.02511 0.02517 5.16876 R17 2.07419 0.00096 0.00000 0.00428 0.00435 2.07854 R18 2.07504 0.00041 0.00000 0.00364 0.00366 2.07870 R19 4.05069 0.00392 0.00000 -0.08672 -0.08676 3.96393 R20 4.49992 0.00203 0.00000 0.00629 0.00636 4.50629 R21 4.50548 0.00216 0.00000 -0.01472 -0.01465 4.49083 R22 4.92695 0.00050 0.00000 -0.13501 -0.13513 4.79182 R23 4.42516 0.00331 0.00000 0.04372 0.04367 4.46883 R24 2.58283 0.00230 0.00000 0.02857 0.02846 2.61129 R25 2.07621 0.00019 0.00000 0.00317 0.00313 2.07934 R26 2.07487 0.00034 0.00000 0.00303 0.00301 2.07788 R27 2.07487 0.00036 0.00000 0.00316 0.00312 2.07798 R28 2.07621 0.00018 0.00000 0.00321 0.00318 2.07939 A1 2.09041 0.00032 0.00000 0.01190 0.01179 2.10220 A2 2.12942 -0.00024 0.00000 -0.02974 -0.02952 2.09990 A3 2.04676 0.00016 0.00000 0.01864 0.01855 2.06531 A4 2.09865 0.00103 0.00000 -0.00130 -0.00178 2.09687 A5 2.13809 -0.00098 0.00000 -0.01634 -0.01671 2.12138 A6 1.99694 0.00073 0.00000 0.00248 0.00206 1.99900 A7 2.12958 -0.00031 0.00000 -0.03045 -0.03024 2.09934 A8 2.04668 0.00019 0.00000 0.01892 0.01882 2.06550 A9 2.09048 0.00034 0.00000 0.01178 0.01168 2.10216 A10 2.09880 0.00102 0.00000 -0.00191 -0.00239 2.09641 A11 2.13798 -0.00097 0.00000 -0.01625 -0.01669 2.12129 A12 1.99680 0.00074 0.00000 0.00254 0.00209 1.99889 A13 2.10543 0.00110 0.00000 -0.00845 -0.00893 2.09650 A14 2.10524 0.00084 0.00000 -0.00646 -0.00699 2.09825 A15 2.01313 -0.00073 0.00000 -0.00463 -0.00524 2.00789 A16 2.10544 0.00083 0.00000 -0.00752 -0.00818 2.09726 A17 2.10574 0.00107 0.00000 -0.00972 -0.01038 2.09536 A18 2.01313 -0.00072 0.00000 -0.00497 -0.00574 2.00739 D1 -0.00586 0.00113 0.00000 0.01356 0.01352 0.00766 D2 -2.79591 -0.00170 0.00000 0.06507 0.06500 -2.73091 D3 -2.94734 -0.00030 0.00000 0.00657 0.00648 -2.94086 D4 0.54579 -0.00314 0.00000 0.05808 0.05796 0.60375 D5 -0.00035 0.00002 0.00000 0.00176 0.00172 0.00137 D6 2.94678 0.00140 0.00000 0.00473 0.00474 2.95152 D7 -2.94658 -0.00140 0.00000 -0.00450 -0.00459 -2.95117 D8 0.00054 -0.00003 0.00000 -0.00154 -0.00156 -0.00102 D9 2.94852 0.00023 0.00000 -0.00898 -0.00893 2.93959 D10 -0.54494 0.00309 0.00000 -0.06205 -0.06198 -0.60691 D11 0.00615 -0.00116 0.00000 -0.01263 -0.01266 -0.00651 D12 2.79587 0.00170 0.00000 -0.06570 -0.06571 2.73017 D13 2.76247 0.00351 0.00000 -0.06626 -0.06586 2.69660 D14 -0.00047 0.00003 0.00000 0.00345 0.00341 0.00295 D15 0.00108 -0.00008 0.00000 -0.00514 -0.00506 -0.00398 D16 -2.76186 -0.00356 0.00000 0.06457 0.06422 -2.69764 Item Value Threshold Converged? Maximum Force 0.007666 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.113049 0.001800 NO RMS Displacement 0.040033 0.001200 NO Predicted change in Energy= 7.279325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007558 0.001812 -0.016688 2 6 0 -0.040806 0.036576 1.357998 3 1 0 0.955931 -0.008878 -0.552025 4 1 0 0.896796 0.061255 1.932753 5 1 0 -0.912853 -0.326124 1.921945 6 6 0 -1.170783 0.210391 -0.753477 7 6 0 -2.363101 0.454647 -0.112882 8 1 0 -1.081341 0.357400 -1.842216 9 1 0 -3.235045 0.805036 -0.684511 10 1 0 -2.608298 -0.021723 0.847823 11 6 0 -0.695215 2.012753 1.633068 12 6 0 -1.849508 2.217396 0.901494 13 1 0 -0.751653 1.852058 2.720143 14 1 0 0.266804 2.401715 1.269373 15 1 0 -1.811653 2.773678 -0.046284 16 1 0 -2.827681 2.222803 1.405433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375528 0.000000 3 H 1.102275 2.154933 0.000000 4 H 2.149817 1.100023 2.486471 0.000000 5 H 2.164578 1.100024 3.116653 1.850678 0.000000 6 C 1.392643 2.401123 2.147457 3.393075 2.740851 7 C 2.400603 2.780527 3.379892 3.868632 2.617890 8 H 2.147558 3.380387 2.439104 4.272133 3.829426 9 H 3.392319 3.868532 4.271333 4.947262 3.669566 10 H 2.740762 2.618338 3.829290 3.670101 2.030008 11 C 2.690436 2.099807 3.404100 2.536268 2.366677 12 C 3.024013 2.869805 3.865165 3.640691 2.896229 13 H 3.386345 2.378386 4.133523 2.558192 2.325421 14 H 2.736560 2.386705 3.098926 2.512910 3.042786 15 H 3.307397 3.549597 3.957008 4.313876 3.780283 16 H 3.861130 3.542388 4.809133 4.338443 3.229610 6 7 8 9 10 6 C 0.000000 7 C 1.375371 0.000000 8 H 1.102254 2.154754 0.000000 9 H 2.149311 1.099918 2.485780 0.000000 10 H 2.164368 1.100002 3.116351 1.850511 0.000000 11 C 3.028245 2.873653 3.868706 3.644241 2.900963 12 C 2.688432 2.097623 3.402589 2.535722 2.364804 13 H 3.864813 3.546203 4.812258 4.342253 3.234775 14 H 3.310661 3.552197 3.959634 4.316248 3.783776 15 H 2.735193 2.384625 3.097924 2.511758 3.041108 16 H 3.384673 2.376445 4.132392 2.558100 2.323135 11 12 13 14 15 11 C 0.000000 12 C 1.381837 0.000000 13 H 1.100337 2.155515 0.000000 14 H 1.099566 2.155942 1.855832 0.000000 15 H 2.155380 1.099620 3.102596 2.487829 0.000000 16 H 2.154844 1.100366 2.485117 3.102637 1.855602 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 1.240183 0.708830 -0.289396 2 6 0 0.364316 1.393611 0.520548 3 1 0 1.806957 1.238211 -1.072680 4 1 0 0.218540 2.475621 0.386184 5 1 0 0.083263 1.014780 1.514303 6 6 0 1.255349 -0.683731 -0.289454 7 6 0 0.393304 -1.386765 0.519414 8 1 0 1.832651 -1.200758 -1.073271 9 1 0 0.270318 -2.471370 0.384043 10 1 0 0.105212 -1.015109 1.513838 11 6 0 -1.449864 0.676791 -0.256698 12 6 0 -1.432785 -0.704940 -0.255528 13 1 0 -2.007926 1.222767 0.518685 14 1 0 -1.289645 1.231475 -1.192487 15 1 0 -1.262515 -1.256205 -1.191625 16 1 0 -1.979874 -1.262192 0.519695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420253 3.9040593 2.5029035 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 125.6808333052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.728D+00 DiagD=T ESCF= 101.356153 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 20.042044 Diff=-0.813D+02 RMSDP= 0.456D-01. It= 3 PL= 0.234D-01 DiagD=F ESCF= 6.013103 Diff=-0.140D+02 RMSDP= 0.411D-01. It= 4 PL= 0.603D-02 DiagD=F ESCF= -0.679227 Diff=-0.669D+01 RMSDP= 0.665D-02. It= 5 PL= 0.428D-02 DiagD=F ESCF= 3.109787 Diff= 0.379D+01 RMSDP= 0.301D-02. It= 6 PL= 0.153D-02 DiagD=F ESCF= 3.057961 Diff=-0.518D-01 RMSDP= 0.140D-02. It= 7 PL= 0.428D-03 DiagD=F ESCF= 3.049091 Diff=-0.887D-02 RMSDP= 0.378D-03. It= 8 PL= 0.142D-03 DiagD=F ESCF= 3.050933 Diff= 0.184D-02 RMSDP= 0.253D-03. It= 9 PL= 0.848D-04 DiagD=F ESCF= 3.050629 Diff=-0.304D-03 RMSDP= 0.418D-03. It= 10 PL= 0.464D-04 DiagD=F ESCF= 3.050056 Diff=-0.573D-03 RMSDP= 0.936D-04. It= 11 PL= 0.252D-04 DiagD=F ESCF= 3.050298 Diff= 0.242D-03 RMSDP= 0.554D-04. 3-point extrapolation. It= 12 PL= 0.147D-04 DiagD=F ESCF= 3.050284 Diff=-0.148D-04 RMSDP= 0.989D-04. It= 13 PL= 0.552D-04 DiagD=F ESCF= 3.050264 Diff=-0.199D-04 RMSDP= 0.664D-04. It= 14 PL= 0.242D-04 DiagD=F ESCF= 3.050299 Diff= 0.356D-04 RMSDP= 0.567D-04. It= 15 PL= 0.154D-04 DiagD=F ESCF= 3.050284 Diff=-0.150D-04 RMSDP= 0.123D-03. It= 16 PL= 0.115D-04 DiagD=F ESCF= 3.050239 Diff=-0.454D-04 RMSDP= 0.157D-04. 4-point extrapolation. It= 17 PL= 0.500D-05 DiagD=F ESCF= 3.050266 Diff= 0.274D-04 RMSDP= 0.706D-05. It= 18 PL= 0.161D-05 DiagD=F ESCF= 3.050269 Diff= 0.224D-05 RMSDP= 0.729D-05. It= 19 PL= 0.139D-05 DiagD=F ESCF= 3.050266 Diff=-0.267D-05 RMSDP= 0.350D-05. It= 20 PL= 0.841D-06 DiagD=F ESCF= 3.050266 Diff=-0.259D-07 RMSDP= 0.251D-05. 3-point extrapolation. It= 21 PL= 0.635D-06 DiagD=F ESCF= 3.050266 Diff=-0.305D-07 RMSDP= 0.634D-05. It= 22 PL= 0.268D-05 DiagD=F ESCF= 3.050266 Diff=-0.166D-07 RMSDP= 0.269D-05. It= 23 PL= 0.993D-06 DiagD=F ESCF= 3.050266 Diff= 0.332D-07 RMSDP= 0.226D-05. It= 24 PL= 0.576D-06 DiagD=F ESCF= 3.050266 Diff=-0.240D-07 RMSDP= 0.487D-05. It= 25 PL= 0.434D-06 DiagD=F ESCF= 3.050266 Diff=-0.716D-07 RMSDP= 0.633D-06. 4-point extrapolation. It= 26 PL= 0.198D-06 DiagD=F ESCF= 3.050266 Diff= 0.429D-07 RMSDP= 0.286D-06. It= 27 PL= 0.740D-07 DiagD=F ESCF= 3.050266 Diff= 0.349D-08 RMSDP= 0.301D-06. It= 28 PL= 0.648D-07 DiagD=F ESCF= 3.050266 Diff=-0.420D-08 RMSDP= 0.141D-06. It= 29 PL= 0.412D-07 DiagD=F ESCF= 3.050266 Diff=-0.345D-10 RMSDP= 0.101D-06. 3-point extrapolation. It= 30 PL= 0.266D-07 DiagD=F ESCF= 3.050266 Diff=-0.502D-10 RMSDP= 0.153D-06. It= 31 PL= 0.138D-06 DiagD=F ESCF= 3.050266 Diff=-0.122D-09 RMSDP= 0.135D-06. It= 32 PL= 0.550D-07 DiagD=F ESCF= 3.050266 Diff= 0.210D-09 RMSDP= 0.116D-06. It= 33 PL= 0.440D-07 DiagD=F ESCF= 3.050266 Diff=-0.768D-10 RMSDP= 0.258D-06. It= 34 PL= 0.299D-07 DiagD=F ESCF= 3.050266 Diff=-0.184D-09 RMSDP= 0.320D-07. Energy= 0.112097398590 NIter= 35. Dipole moment= -0.227626 -0.002508 0.045109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004350124 -0.001223535 -0.009116710 2 6 0.003927095 0.003365769 0.012856477 3 1 0.000192602 -0.000785476 0.000908669 4 1 0.000150780 -0.001397588 -0.000219654 5 1 -0.000101446 -0.001199553 0.000604118 6 6 0.006379378 -0.001344419 -0.008018647 7 6 -0.012213574 0.006084021 0.002894962 8 1 -0.001056604 -0.000603872 0.000084824 9 1 -0.000313016 -0.001258417 -0.000465500 10 1 -0.000816561 -0.001128088 0.000205803 11 6 0.004540638 -0.003490894 0.002371302 12 6 -0.004901537 -0.000995681 -0.003285610 13 1 -0.000438570 0.000825475 0.000369534 14 1 -0.000117035 0.001286521 -0.000082596 15 1 0.000435094 0.001154945 0.000205979 16 1 -0.000017368 0.000710793 0.000687050 ------------------------------------------------------------------- Cartesian Forces: Max 0.012856477 RMS 0.003783458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012473749 RMS 0.002933844 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06537 0.00674 0.01854 0.01926 0.01965 Eigenvalues --- 0.02257 0.02328 0.02391 0.02437 0.02476 Eigenvalues --- 0.02613 0.02685 0.02765 0.02816 0.03001 Eigenvalues --- 0.04028 0.10637 0.13635 0.14641 0.14891 Eigenvalues --- 0.15176 0.15413 0.15838 0.15840 0.15899 Eigenvalues --- 0.15944 0.16267 0.20326 0.31218 0.31577 Eigenvalues --- 0.31796 0.32551 0.32878 0.32937 0.33431 Eigenvalues --- 0.33462 0.33623 0.33768 0.41079 0.49191 Eigenvalues --- 0.49791 0.521581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12821 0.00303 0.04247 0.18007 -0.05966 R6 R7 R8 R9 R10 1 -0.00513 -0.01384 0.37739 0.10234 0.09203 R11 R12 R13 R14 R15 1 0.22338 0.05671 -0.12947 0.00296 0.17923 R16 R17 R18 R19 R20 1 -0.06332 -0.00647 -0.01389 0.38248 0.09147 R21 R22 R23 R24 R25 1 0.10320 0.23186 0.05641 -0.11767 -0.00970 R26 R27 R28 A1 A2 1 -0.01034 -0.00981 -0.00992 0.02492 0.00629 A3 A4 A5 A6 A7 1 -0.02877 0.04165 0.03618 0.01540 0.00449 A8 A9 A10 A11 A12 1 -0.02785 0.02558 0.04249 0.03623 0.01578 A13 A14 A15 A16 A17 1 0.05692 0.06176 -0.00166 0.06129 0.05672 A18 D1 D2 D3 D4 1 -0.00114 0.04109 -0.23497 0.02945 -0.24660 D5 D6 D7 D8 D9 1 0.00037 0.01614 -0.01679 -0.00101 -0.03301 D10 D11 D12 D13 D14 1 0.24535 -0.04318 0.23519 0.29904 0.00179 D15 D16 1 -0.00405 -0.30129 RFO step: Lambda0=6.173901617D-04 Lambda=-1.54481618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02836210 RMS(Int)= 0.00029829 Iteration 2 RMS(Cart)= 0.00043520 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59937 0.01217 0.00000 0.00756 0.00764 2.60701 R2 2.08300 -0.00027 0.00000 -0.00011 -0.00011 2.08289 R3 2.63171 0.00788 0.00000 0.02524 0.02526 2.65697 R4 5.08419 -0.00003 0.00000 0.02253 0.02242 5.10661 R5 5.17135 0.00017 0.00000 0.01808 0.01809 5.18944 R6 2.07874 -0.00217 0.00000 -0.00263 -0.00259 2.07615 R7 2.07874 0.00099 0.00000 0.00217 0.00218 2.08092 R8 3.96806 -0.00091 0.00000 0.04783 0.04789 4.01595 R9 4.49450 -0.00099 0.00000 0.02217 0.02226 4.51676 R10 4.51022 -0.00110 0.00000 0.01456 0.01459 4.52481 R11 4.79285 0.00371 0.00000 0.07922 0.07915 4.87200 R12 4.47237 -0.00044 0.00000 0.00738 0.00736 4.47973 R13 2.59907 0.01247 0.00000 0.00799 0.00804 2.60711 R14 2.08296 -0.00025 0.00000 -0.00008 -0.00008 2.08288 R15 5.08040 0.00010 0.00000 0.02647 0.02640 5.10680 R16 5.16876 0.00042 0.00000 0.02233 0.02237 5.19113 R17 2.07854 -0.00194 0.00000 -0.00226 -0.00225 2.07629 R18 2.07870 0.00098 0.00000 0.00215 0.00219 2.08089 R19 3.96393 -0.00102 0.00000 0.04881 0.04882 4.01276 R20 4.50629 -0.00098 0.00000 0.01895 0.01901 4.52530 R21 4.49083 -0.00094 0.00000 0.02500 0.02505 4.51588 R22 4.79182 0.00350 0.00000 0.07424 0.07422 4.86604 R23 4.46883 -0.00028 0.00000 0.01061 0.01051 4.47935 R24 2.61129 0.00702 0.00000 -0.00413 -0.00416 2.60714 R25 2.07934 0.00073 0.00000 0.00013 0.00009 2.07942 R26 2.07788 0.00086 0.00000 0.00062 0.00060 2.07848 R27 2.07798 0.00078 0.00000 0.00043 0.00040 2.07838 R28 2.07939 0.00077 0.00000 0.00012 0.00010 2.07949 A1 2.10220 -0.00233 0.00000 -0.01108 -0.01112 2.09108 A2 2.09990 0.00293 0.00000 0.02211 0.02208 2.12198 A3 2.06531 -0.00067 0.00000 -0.00867 -0.00870 2.05661 A4 2.09687 0.00080 0.00000 0.00368 0.00364 2.10051 A5 2.12138 -0.00020 0.00000 0.00101 0.00099 2.12236 A6 1.99900 -0.00049 0.00000 -0.00111 -0.00112 1.99787 A7 2.09934 0.00315 0.00000 0.02288 0.02285 2.12219 A8 2.06550 -0.00078 0.00000 -0.00891 -0.00896 2.05653 A9 2.10216 -0.00240 0.00000 -0.01113 -0.01118 2.09098 A10 2.09641 0.00077 0.00000 0.00381 0.00378 2.10019 A11 2.12129 -0.00017 0.00000 0.00118 0.00113 2.12242 A12 1.99889 -0.00050 0.00000 -0.00109 -0.00111 1.99779 A13 2.09650 -0.00095 0.00000 0.00231 0.00235 2.09886 A14 2.09825 -0.00130 0.00000 -0.00049 -0.00049 2.09776 A15 2.00789 0.00086 0.00000 0.00066 0.00064 2.00853 A16 2.09726 -0.00124 0.00000 0.00077 0.00077 2.09802 A17 2.09536 -0.00088 0.00000 0.00357 0.00357 2.09893 A18 2.00739 0.00086 0.00000 0.00137 0.00132 2.00871 D1 0.00766 0.00120 0.00000 0.01701 0.01695 0.02462 D2 -2.73091 0.00099 0.00000 0.00680 0.00680 -2.72412 D3 -2.94086 0.00165 0.00000 0.00367 0.00364 -2.93722 D4 0.60375 0.00144 0.00000 -0.00655 -0.00652 0.59724 D5 0.00137 -0.00007 0.00000 -0.00128 -0.00133 0.00004 D6 2.95152 -0.00056 0.00000 0.01405 0.01403 2.96555 D7 -2.95117 0.00057 0.00000 -0.01399 -0.01403 -2.96520 D8 -0.00102 0.00008 0.00000 0.00134 0.00132 0.00030 D9 2.93959 -0.00146 0.00000 -0.00125 -0.00124 2.93835 D10 -0.60691 -0.00127 0.00000 0.00985 0.00978 -0.59714 D11 -0.00651 -0.00116 0.00000 -0.01725 -0.01724 -0.02375 D12 2.73017 -0.00096 0.00000 -0.00615 -0.00622 2.72395 D13 2.69660 -0.00311 0.00000 0.01172 0.01185 2.70846 D14 0.00295 -0.00014 0.00000 -0.00316 -0.00315 -0.00021 D15 -0.00398 0.00029 0.00000 0.00512 0.00516 0.00118 D16 -2.69764 0.00326 0.00000 -0.00975 -0.00985 -2.70748 Item Value Threshold Converged? Maximum Force 0.012474 0.000450 NO RMS Force 0.002934 0.000300 NO Maximum Displacement 0.085382 0.001800 NO RMS Displacement 0.028638 0.001200 NO Predicted change in Energy=-4.713593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003688 -0.002942 -0.009757 2 6 0 -0.005368 0.029969 1.369418 3 1 0 0.953268 -0.028578 -0.556073 4 1 0 0.941978 0.054087 1.925283 5 1 0 -0.868330 -0.325127 1.954046 6 6 0 -1.178354 0.209054 -0.752778 7 6 0 -2.387400 0.459909 -0.137440 8 1 0 -1.081295 0.338316 -1.843075 9 1 0 -3.247342 0.809153 -0.725426 10 1 0 -2.651594 -0.003101 0.826085 11 6 0 -0.702939 2.018883 1.641216 12 6 0 -1.855020 2.227777 0.911510 13 1 0 -0.757629 1.847771 2.726837 14 1 0 0.259765 2.407932 1.278466 15 1 0 -1.816247 2.783310 -0.036914 16 1 0 -2.835770 2.224382 1.410549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379568 0.000000 3 H 1.102217 2.151726 0.000000 4 H 2.154510 1.098650 2.482758 0.000000 5 H 2.169777 1.101176 3.115583 1.849824 0.000000 6 C 1.406009 2.431395 2.153828 3.419332 2.776393 7 C 2.431588 2.851236 3.402049 3.937547 2.701512 8 H 2.153775 3.401882 2.435247 4.286600 3.860523 9 H 3.419499 3.937753 4.286677 5.014657 3.758438 10 H 2.776696 2.701632 3.860834 3.758360 2.134485 11 C 2.702303 2.125149 3.429752 2.578152 2.370569 12 C 3.041754 2.908823 3.889913 3.684544 2.928781 13 H 3.388585 2.390164 4.150344 2.597779 2.308884 14 H 2.746132 2.394426 3.127789 2.534635 3.032922 15 H 3.324050 3.583007 3.980761 4.348181 3.811148 16 H 3.872845 3.581663 4.827032 4.387084 3.265915 6 7 8 9 10 6 C 0.000000 7 C 1.379624 0.000000 8 H 1.102214 2.151717 0.000000 9 H 2.154433 1.098726 2.482456 0.000000 10 H 2.169851 1.101161 3.115577 1.849826 0.000000 11 C 3.038537 2.903692 3.886868 3.679460 2.924058 12 C 2.702401 2.123460 3.428768 2.574998 2.370368 13 H 3.869124 3.575807 4.823620 4.381269 3.259707 14 H 3.321025 3.578696 3.978162 4.344131 3.807064 15 H 2.747028 2.394685 3.127358 2.533649 3.034247 16 H 3.389477 2.389700 4.149879 2.595121 2.310237 11 12 13 14 15 11 C 0.000000 12 C 1.379637 0.000000 13 H 1.100383 2.155014 0.000000 14 H 1.099884 2.153933 1.856515 0.000000 15 H 2.154048 1.099831 3.103905 2.486153 0.000000 16 H 2.155088 1.100419 2.488598 3.103783 1.856603 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 -1.262236 -0.679867 -0.286056 2 6 0 -0.414267 -1.419217 0.512391 3 1 0 -1.859702 -1.182726 -1.063906 4 1 0 -0.314109 -2.502870 0.361733 5 1 0 -0.107382 -1.067060 1.509584 6 6 0 -1.235097 0.725880 -0.285404 7 6 0 -0.359276 1.431488 0.513605 8 1 0 -1.812953 1.252073 -1.062630 9 1 0 -0.218552 2.510877 0.364215 10 1 0 -0.066022 1.067024 1.510462 11 6 0 1.439616 -0.715472 -0.251888 12 6 0 1.466392 0.663905 -0.252446 13 1 0 1.971787 -1.280028 0.528441 14 1 0 1.264522 -1.265703 -1.188014 15 1 0 1.311700 1.220003 -1.188637 16 1 0 2.019920 1.208104 0.527539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3369241 3.8774871 2.4496619 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 124.9217714197 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= 100.706426 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.412D-01 DiagD=T ESCF= 19.738303 Diff=-0.810D+02 RMSDP= 0.453D-01. It= 3 PL= 0.228D-01 DiagD=F ESCF= 5.984835 Diff=-0.138D+02 RMSDP= 0.420D-01. It= 4 PL= 0.587D-02 DiagD=F ESCF= -0.862186 Diff=-0.685D+01 RMSDP= 0.716D-02. It= 5 PL= 0.497D-02 DiagD=F ESCF= 3.115973 Diff= 0.398D+01 RMSDP= 0.331D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.053998 Diff=-0.620D-01 RMSDP= 0.181D-02. It= 7 PL= 0.464D-03 DiagD=F ESCF= 3.039817 Diff=-0.142D-01 RMSDP= 0.619D-03. It= 8 PL= 0.173D-03 DiagD=F ESCF= 3.041845 Diff= 0.203D-02 RMSDP= 0.422D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 3.041017 Diff=-0.828D-03 RMSDP= 0.780D-03. It= 10 PL= 0.760D-04 DiagD=F ESCF= 3.039114 Diff=-0.190D-02 RMSDP= 0.142D-03. It= 11 PL= 0.284D-04 DiagD=F ESCF= 3.040080 Diff= 0.966D-03 RMSDP= 0.739D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.040054 Diff=-0.263D-04 RMSDP= 0.112D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.040011 Diff=-0.425D-04 RMSDP= 0.285D-04. 4-point extrapolation. It= 14 PL= 0.563D-05 DiagD=F ESCF= 3.040027 Diff= 0.152D-04 RMSDP= 0.178D-04. It= 15 PL= 0.759D-05 DiagD=F ESCF= 3.040026 Diff=-0.491D-06 RMSDP= 0.739D-04. It= 16 PL= 0.329D-05 DiagD=F ESCF= 3.040009 Diff=-0.169D-04 RMSDP= 0.553D-05. It= 17 PL= 0.757D-05 DiagD=F ESCF= 3.040024 Diff= 0.148D-04 RMSDP= 0.811D-05. It= 18 PL= 0.277D-05 DiagD=F ESCF= 3.040024 Diff=-0.289D-06 RMSDP= 0.104D-04. 3-point extrapolation. It= 19 PL= 0.117D-05 DiagD=F ESCF= 3.040023 Diff=-0.368D-06 RMSDP= 0.328D-05. It= 20 PL= 0.117D-05 DiagD=F ESCF= 3.040024 Diff= 0.120D-06 RMSDP= 0.177D-05. It= 21 PL= 0.426D-06 DiagD=F ESCF= 3.040023 Diff=-0.566D-07 RMSDP= 0.197D-05. It= 22 PL= 0.324D-06 DiagD=F ESCF= 3.040023 Diff=-0.145D-07 RMSDP= 0.747D-06. 4-point extrapolation. It= 23 PL= 0.159D-06 DiagD=F ESCF= 3.040023 Diff= 0.180D-08 RMSDP= 0.512D-06. It= 24 PL= 0.309D-06 DiagD=F ESCF= 3.040023 Diff=-0.389D-08 RMSDP= 0.207D-05. It= 25 PL= 0.103D-06 DiagD=F ESCF= 3.040023 Diff=-0.116D-07 RMSDP= 0.221D-06. It= 26 PL= 0.238D-06 DiagD=F ESCF= 3.040023 Diff= 0.136D-07 RMSDP= 0.285D-06. It= 27 PL= 0.966D-07 DiagD=F ESCF= 3.040023 Diff=-0.372D-09 RMSDP= 0.389D-06. It= 28 PL= 0.533D-07 DiagD=F ESCF= 3.040023 Diff=-0.509D-09 RMSDP= 0.113D-06. It= 29 PL= 0.323D-07 DiagD=F ESCF= 3.040023 Diff= 0.151D-09 RMSDP= 0.698D-07. Energy= 0.111720992018 NIter= 30. Dipole moment= 0.210129 -0.003788 0.051408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005132974 0.000227434 -0.002056122 2 6 -0.000631207 -0.002612973 -0.002140660 3 1 -0.000142457 0.000252049 0.000391577 4 1 0.000389013 -0.000342023 -0.000411926 5 1 -0.000232166 0.000416130 -0.000765751 6 6 0.003914267 -0.001471616 0.003591295 7 6 0.001358288 -0.002946880 -0.000922316 8 1 -0.000230037 0.000267793 0.000336625 9 1 0.000125719 -0.000344832 -0.000582452 10 1 0.000881365 0.000205136 -0.000050452 11 6 -0.000666164 0.003590057 0.001071699 12 6 0.000358800 0.003024313 0.001635578 13 1 -0.000290860 -0.000176827 -0.000177313 14 1 -0.000184422 0.000097970 -0.000160499 15 1 0.000241125 0.000063374 0.000099530 16 1 0.000241710 -0.000249104 0.000141188 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132974 RMS 0.001541656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007031522 RMS 0.001217286 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07186 0.00673 0.00873 0.01925 0.01966 Eigenvalues --- 0.02198 0.02256 0.02390 0.02407 0.02472 Eigenvalues --- 0.02516 0.02678 0.02746 0.02802 0.03164 Eigenvalues --- 0.04045 0.11873 0.13703 0.14631 0.14905 Eigenvalues --- 0.15154 0.15409 0.15795 0.15865 0.15921 Eigenvalues --- 0.16024 0.16668 0.20262 0.31333 0.31727 Eigenvalues --- 0.31833 0.32544 0.32882 0.32996 0.33431 Eigenvalues --- 0.33465 0.33686 0.33766 0.42888 0.49336 Eigenvalues --- 0.50938 0.549561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12365 0.00099 0.02958 0.20249 0.00827 R6 R7 R8 R9 R10 1 -0.00429 -0.01418 0.38589 0.13585 0.12045 R11 R12 R13 R14 R15 1 0.29360 0.08076 -0.12435 0.00098 0.20888 R16 R17 R18 R19 R20 1 0.01210 -0.00597 -0.01387 0.39496 0.12804 R21 R22 R23 R24 R25 1 0.14295 0.29497 0.08638 -0.11650 -0.01108 R26 R27 R28 A1 A2 1 -0.01179 -0.01105 -0.01133 0.01031 0.02439 A3 A4 A5 A6 A7 1 -0.02746 0.03000 0.02614 0.01563 0.02280 A8 A9 A10 A11 A12 1 -0.02654 0.01148 0.03213 0.02582 0.01591 A13 A14 A15 A16 A17 1 0.04848 0.05266 -0.00321 0.05338 0.04983 A18 D1 D2 D3 D4 1 -0.00245 0.05830 -0.16162 0.01345 -0.20647 D5 D6 D7 D8 D9 1 -0.00229 0.04886 -0.04990 0.00125 -0.01430 D10 D11 D12 D13 D14 1 0.21136 -0.06272 0.16294 0.26237 -0.00408 D15 D16 1 0.00457 -0.26189 RFO step: Lambda0=1.290935146D-04 Lambda=-3.32267642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01729018 RMS(Int)= 0.00021847 Iteration 2 RMS(Cart)= 0.00019157 RMS(Int)= 0.00013052 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60701 -0.00279 0.00000 0.00219 0.00218 2.60919 R2 2.08289 -0.00032 0.00000 -0.00165 -0.00165 2.08124 R3 2.65697 -0.00703 0.00000 -0.02515 -0.02512 2.63185 R4 5.10661 0.00097 0.00000 0.01829 0.01830 5.12491 R5 5.18944 0.00042 0.00000 0.05167 0.05172 5.24116 R6 2.07615 0.00051 0.00000 0.00023 0.00024 2.07639 R7 2.08092 -0.00062 0.00000 -0.00102 -0.00105 2.07987 R8 4.01595 0.00066 0.00000 -0.02259 -0.02263 3.99332 R9 4.51676 0.00085 0.00000 0.00788 0.00788 4.52464 R10 4.52481 0.00079 0.00000 0.01869 0.01861 4.54342 R11 4.87200 -0.00067 0.00000 -0.00331 -0.00333 4.86867 R12 4.47973 0.00060 0.00000 0.00782 0.00789 4.48762 R13 2.60711 -0.00276 0.00000 0.00258 0.00256 2.60967 R14 2.08288 -0.00032 0.00000 -0.00160 -0.00160 2.08128 R15 5.10680 0.00092 0.00000 0.01806 0.01805 5.12485 R16 5.19113 0.00027 0.00000 0.04981 0.04987 5.24101 R17 2.07629 0.00038 0.00000 0.00003 0.00003 2.07632 R18 2.08089 -0.00059 0.00000 -0.00069 -0.00072 2.08018 R19 4.01276 0.00076 0.00000 -0.01852 -0.01855 3.99420 R20 4.52530 0.00071 0.00000 0.01816 0.01808 4.54338 R21 4.51588 0.00082 0.00000 0.00953 0.00952 4.52540 R22 4.86604 -0.00048 0.00000 0.00387 0.00387 4.86991 R23 4.47935 0.00055 0.00000 0.00867 0.00873 4.48807 R24 2.60714 -0.00119 0.00000 0.00664 0.00661 2.61375 R25 2.07942 -0.00052 0.00000 -0.00061 -0.00061 2.07881 R26 2.07848 -0.00054 0.00000 -0.00088 -0.00086 2.07762 R27 2.07838 -0.00044 0.00000 -0.00057 -0.00055 2.07783 R28 2.07949 -0.00053 0.00000 -0.00059 -0.00058 2.07891 A1 2.09108 0.00005 0.00000 -0.00021 -0.00025 2.09083 A2 2.12198 -0.00070 0.00000 -0.00890 -0.00888 2.11310 A3 2.05661 0.00073 0.00000 0.01075 0.01072 2.06733 A4 2.10051 -0.00065 0.00000 -0.00917 -0.00955 2.09096 A5 2.12236 -0.00037 0.00000 -0.00966 -0.01001 2.11236 A6 1.99787 0.00090 0.00000 0.00256 0.00215 2.00002 A7 2.12219 -0.00082 0.00000 -0.00918 -0.00917 2.11302 A8 2.05653 0.00078 0.00000 0.01078 0.01075 2.06729 A9 2.09098 0.00010 0.00000 0.00017 0.00013 2.09112 A10 2.10019 -0.00057 0.00000 -0.00819 -0.00854 2.09165 A11 2.12242 -0.00041 0.00000 -0.01010 -0.01043 2.11200 A12 1.99779 0.00089 0.00000 0.00249 0.00210 1.99989 A13 2.09886 0.00023 0.00000 -0.00650 -0.00660 2.09225 A14 2.09776 0.00018 0.00000 -0.00534 -0.00551 2.09226 A15 2.00853 0.00020 0.00000 0.00150 0.00138 2.00991 A16 2.09802 0.00012 0.00000 -0.00575 -0.00594 2.09209 A17 2.09893 0.00020 0.00000 -0.00645 -0.00658 2.09235 A18 2.00871 0.00019 0.00000 0.00117 0.00104 2.00975 D1 0.02462 -0.00060 0.00000 -0.01119 -0.01112 0.01349 D2 -2.72412 -0.00046 0.00000 0.03734 0.03721 -2.68691 D3 -2.93722 -0.00120 0.00000 -0.02307 -0.02301 -2.96022 D4 0.59724 -0.00106 0.00000 0.02546 0.02532 0.62256 D5 0.00004 0.00002 0.00000 -0.00063 -0.00064 -0.00060 D6 2.96555 0.00049 0.00000 0.01092 0.01097 2.97652 D7 -2.96520 -0.00050 0.00000 -0.01125 -0.01131 -2.97652 D8 0.00030 -0.00003 0.00000 0.00030 0.00030 0.00060 D9 2.93835 0.00109 0.00000 0.02212 0.02206 2.96041 D10 -0.59714 0.00100 0.00000 -0.02486 -0.02474 -0.62188 D11 -0.02375 0.00054 0.00000 0.00933 0.00926 -0.01448 D12 2.72395 0.00046 0.00000 -0.03765 -0.03754 2.68641 D13 2.70846 0.00150 0.00000 -0.02864 -0.02860 2.67986 D14 -0.00021 0.00008 0.00000 0.00032 0.00032 0.00011 D15 0.00118 -0.00017 0.00000 -0.00170 -0.00168 -0.00050 D16 -2.70748 -0.00158 0.00000 0.02726 0.02723 -2.68025 Item Value Threshold Converged? Maximum Force 0.007032 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.042117 0.001800 NO RMS Displacement 0.017334 0.001200 NO Predicted change in Energy=-1.027043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006413 -0.003120 -0.019063 2 6 0 -0.019143 0.042203 1.360856 3 1 0 0.953936 -0.048729 -0.556290 4 1 0 0.929117 0.045404 1.915930 5 1 0 -0.883392 -0.328469 1.932729 6 6 0 -1.169524 0.206435 -0.755892 7 6 0 -2.372822 0.465550 -0.129762 8 1 0 -1.085518 0.318137 -1.848354 9 1 0 -3.237541 0.795182 -0.722080 10 1 0 -2.629307 -0.014839 0.826879 11 6 0 -0.701377 2.021831 1.645712 12 6 0 -1.856918 2.229333 0.914456 13 1 0 -0.762099 1.859046 2.731963 14 1 0 0.254470 2.429713 1.286917 15 1 0 -1.816078 2.802028 -0.023275 16 1 0 -2.833357 2.231091 1.421218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380722 0.000000 3 H 1.101346 2.151883 0.000000 4 H 2.149830 1.098778 2.474136 0.000000 5 H 2.164355 1.100619 3.106323 1.850743 0.000000 6 C 1.392715 2.414740 2.148029 3.401302 2.756207 7 C 2.414911 2.817973 3.393188 3.906940 2.665097 8 H 2.148017 3.392982 2.442006 4.278197 3.841294 9 H 3.401721 3.906877 4.278803 4.988217 3.721911 10 H 2.755962 2.664834 3.841085 3.721833 2.090332 11 C 2.711987 2.113176 3.446170 2.576391 2.374746 12 C 3.046255 2.891406 3.905581 3.678925 2.920101 13 H 3.406885 2.394334 4.170970 2.610636 2.332104 14 H 2.773502 2.404274 3.166913 2.556508 3.052764 15 H 3.338227 3.572315 4.010474 4.346906 3.807344 16 H 3.880427 3.565764 4.842695 4.379289 3.258121 6 7 8 9 10 6 C 0.000000 7 C 1.380980 0.000000 8 H 1.101366 2.152310 0.000000 9 H 2.150456 1.098743 2.475332 0.000000 10 H 2.164507 1.100782 3.106610 1.850772 0.000000 11 C 3.046723 2.892757 3.906230 3.680114 2.921545 12 C 2.711953 2.113641 3.446860 2.577045 2.374987 13 H 3.881011 3.567314 4.843377 4.380644 3.259947 14 H 3.338231 3.573174 4.010516 4.347632 3.808363 15 H 2.773421 2.404253 3.167703 2.556623 3.052678 16 H 3.406960 2.394737 4.171862 2.611308 2.332182 11 12 13 14 15 11 C 0.000000 12 C 1.383136 0.000000 13 H 1.100059 2.153851 0.000000 14 H 1.099429 2.153332 1.856672 0.000000 15 H 2.153319 1.099540 3.097003 2.478385 0.000000 16 H 2.153956 1.100111 2.479230 3.097121 1.856714 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 1.253904 0.699581 -0.286673 2 6 0 0.377262 1.409581 0.509436 3 1 0 1.851543 1.226113 -1.047301 4 1 0 0.270722 2.494476 0.371715 5 1 0 0.096340 1.045004 1.509200 6 6 0 1.257543 -0.693129 -0.287233 7 6 0 0.384897 -1.408381 0.509013 8 1 0 1.858404 -1.215884 -1.047958 9 1 0 0.283502 -2.493725 0.371222 10 1 0 0.102389 -1.045319 1.509061 11 6 0 -1.457818 0.688170 -0.250539 12 6 0 -1.454156 -0.694962 -0.250194 13 1 0 -2.010622 1.234888 0.527688 14 1 0 -1.312021 1.236001 -1.192541 15 1 0 -1.305903 -1.242377 -1.192184 16 1 0 -2.004137 -1.244333 0.528238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4003637 3.8564217 2.4580759 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 125.0935614143 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= 100.636043 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.449D-01 DiagD=T ESCF= 19.946672 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 5.983056 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.608D-02 DiagD=F ESCF= -0.967996 Diff=-0.695D+01 RMSDP= 0.715D-02. It= 5 PL= 0.497D-02 DiagD=F ESCF= 3.114181 Diff= 0.408D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.049998 Diff=-0.642D-01 RMSDP= 0.169D-02. It= 7 PL= 0.503D-03 DiagD=F ESCF= 3.037377 Diff=-0.126D-01 RMSDP= 0.497D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 3.039808 Diff= 0.243D-02 RMSDP= 0.334D-03. It= 9 PL= 0.104D-03 DiagD=F ESCF= 3.039286 Diff=-0.522D-03 RMSDP= 0.585D-03. It= 10 PL= 0.602D-04 DiagD=F ESCF= 3.038191 Diff=-0.110D-02 RMSDP= 0.119D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.038700 Diff= 0.509D-03 RMSDP= 0.677D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.038678 Diff=-0.221D-04 RMSDP= 0.118D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.038632 Diff=-0.455D-04 RMSDP= 0.241D-04. 4-point extrapolation. It= 14 PL= 0.601D-05 DiagD=F ESCF= 3.038653 Diff= 0.208D-04 RMSDP= 0.140D-04. It= 15 PL= 0.563D-05 DiagD=F ESCF= 3.038655 Diff= 0.129D-05 RMSDP= 0.488D-04. It= 16 PL= 0.223D-05 DiagD=F ESCF= 3.038645 Diff=-0.924D-05 RMSDP= 0.194D-05. It= 17 PL= 0.406D-05 DiagD=F ESCF= 3.038651 Diff= 0.596D-05 RMSDP= 0.346D-05. It= 18 PL= 0.131D-05 DiagD=F ESCF= 3.038651 Diff=-0.523D-07 RMSDP= 0.396D-05. It= 19 PL= 0.639D-06 DiagD=F ESCF= 3.038651 Diff=-0.551D-07 RMSDP= 0.139D-05. It= 20 PL= 0.386D-06 DiagD=F ESCF= 3.038651 Diff= 0.104D-07 RMSDP= 0.901D-06. 3-point extrapolation. It= 21 PL= 0.270D-06 DiagD=F ESCF= 3.038651 Diff=-0.384D-08 RMSDP= 0.207D-05. It= 22 PL= 0.108D-05 DiagD=F ESCF= 3.038651 Diff=-0.266D-08 RMSDP= 0.962D-06. It= 23 PL= 0.346D-06 DiagD=F ESCF= 3.038651 Diff= 0.523D-08 RMSDP= 0.841D-06. It= 24 PL= 0.261D-06 DiagD=F ESCF= 3.038651 Diff=-0.326D-08 RMSDP= 0.195D-05. It= 25 PL= 0.170D-06 DiagD=F ESCF= 3.038651 Diff=-0.112D-07 RMSDP= 0.213D-06. It= 26 PL= 0.905D-07 DiagD=F ESCF= 3.038651 Diff= 0.721D-08 RMSDP= 0.867D-07. Energy= 0.111670561921 NIter= 27. Dipole moment= -0.210994 -0.000620 0.052791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002283901 -0.000907386 -0.002868546 2 6 0.000058001 0.001864176 0.004912955 3 1 0.000598978 0.000343634 0.000002552 4 1 0.000170980 0.000467226 0.000364955 5 1 -0.000364293 0.000390411 0.000388539 6 6 0.001078109 -0.000796657 -0.003347991 7 6 -0.003566664 0.002496552 0.002432728 8 1 -0.000179100 0.000517104 -0.000439551 9 1 -0.000225352 0.000549272 0.000052778 10 1 -0.000078090 0.000394291 0.000461970 11 6 0.003219374 -0.003079034 0.001105293 12 6 -0.003086768 -0.001806126 -0.002909480 13 1 0.000032825 -0.000244935 0.000217608 14 1 0.000327905 0.000001358 -0.000102966 15 1 -0.000044705 0.000020932 -0.000284255 16 1 -0.000225100 -0.000210819 0.000013411 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912955 RMS 0.001613777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005073748 RMS 0.001196215 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.07585 0.00688 0.01253 0.01929 0.01966 Eigenvalues --- 0.02258 0.02389 0.02404 0.02472 0.02512 Eigenvalues --- 0.02702 0.02738 0.02852 0.03017 0.03241 Eigenvalues --- 0.04074 0.11898 0.13713 0.14626 0.14868 Eigenvalues --- 0.15159 0.15395 0.15773 0.15865 0.15910 Eigenvalues --- 0.16023 0.16755 0.20297 0.31232 0.31645 Eigenvalues --- 0.31750 0.32597 0.32843 0.32949 0.33431 Eigenvalues --- 0.33497 0.33673 0.33764 0.43120 0.49248 Eigenvalues --- 0.51077 0.556741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14131 -0.00193 0.04557 0.12500 -0.13403 R6 R7 R8 R9 R10 1 -0.01234 -0.01715 0.37675 0.10012 0.04949 R11 R12 R13 R14 R15 1 0.24542 0.04777 -0.13970 -0.00169 0.12897 R16 R17 R18 R19 R20 1 -0.12989 -0.01333 -0.01648 0.37678 0.05409 R21 R22 R23 R24 R25 1 0.10181 0.23693 0.04978 -0.13403 -0.01405 R26 R27 R28 A1 A2 1 -0.01406 -0.01314 -0.01390 0.01503 0.03370 A3 A4 A5 A6 A7 1 -0.04699 0.04650 0.04628 0.01527 0.03298 A8 A9 A10 A11 A12 1 -0.04692 0.01584 0.04792 0.04603 0.01486 A13 A14 A15 A16 A17 1 0.06221 0.05937 -0.00094 0.05987 0.06325 A18 D1 D2 D3 D4 1 0.00006 0.05680 -0.22987 0.04917 -0.23750 D5 D6 D7 D8 D9 1 -0.00075 0.01370 -0.01398 0.00047 -0.04895 D10 D11 D12 D13 D14 1 0.24005 -0.05779 0.23120 0.29891 -0.00207 D15 D16 1 0.00397 -0.29700 RFO step: Lambda0=1.258973407D-04 Lambda=-1.97325087D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00721099 RMS(Int)= 0.00005876 Iteration 2 RMS(Cart)= 0.00004793 RMS(Int)= 0.00003663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60919 0.00507 0.00000 0.00171 0.00171 2.61089 R2 2.08124 0.00051 0.00000 0.00117 0.00117 2.08241 R3 2.63185 0.00391 0.00000 0.00996 0.00996 2.64181 R4 5.12491 -0.00005 0.00000 0.00092 0.00092 5.12584 R5 5.24116 -0.00021 0.00000 -0.01215 -0.01215 5.22901 R6 2.07639 0.00033 0.00000 0.00086 0.00086 2.07725 R7 2.07987 0.00052 0.00000 0.00079 0.00079 2.08066 R8 3.99332 -0.00102 0.00000 0.01324 0.01324 4.00657 R9 4.52464 -0.00090 0.00000 -0.00499 -0.00499 4.51965 R10 4.54342 -0.00053 0.00000 -0.00212 -0.00212 4.54130 R11 4.86867 0.00000 0.00000 -0.00051 -0.00051 4.86816 R12 4.48762 -0.00035 0.00000 -0.00717 -0.00717 4.48045 R13 2.60967 0.00470 0.00000 0.00114 0.00113 2.61081 R14 2.08128 0.00047 0.00000 0.00110 0.00110 2.08238 R15 5.12485 -0.00006 0.00000 0.00013 0.00013 5.12498 R16 5.24101 -0.00021 0.00000 -0.01232 -0.01232 5.22868 R17 2.07632 0.00035 0.00000 0.00084 0.00084 2.07717 R18 2.08018 0.00042 0.00000 0.00050 0.00050 2.08068 R19 3.99420 -0.00102 0.00000 0.01102 0.01102 4.00522 R20 4.54338 -0.00048 0.00000 -0.00286 -0.00287 4.54051 R21 4.52540 -0.00086 0.00000 -0.00678 -0.00679 4.51861 R22 4.86991 -0.00007 0.00000 -0.00279 -0.00280 4.86711 R23 4.48807 -0.00037 0.00000 -0.00831 -0.00831 4.47976 R24 2.61375 0.00368 0.00000 -0.00059 -0.00059 2.61316 R25 2.07881 0.00067 0.00000 0.00064 0.00064 2.07945 R26 2.07762 0.00063 0.00000 0.00067 0.00067 2.07829 R27 2.07783 0.00054 0.00000 0.00051 0.00051 2.07834 R28 2.07891 0.00061 0.00000 0.00057 0.00058 2.07948 A1 2.09083 -0.00044 0.00000 -0.00097 -0.00098 2.08985 A2 2.11310 0.00028 0.00000 0.00213 0.00213 2.11523 A3 2.06733 0.00009 0.00000 -0.00246 -0.00248 2.06485 A4 2.09096 0.00030 0.00000 0.00455 0.00444 2.09540 A5 2.11236 0.00020 0.00000 0.00442 0.00432 2.11667 A6 2.00002 -0.00023 0.00000 0.00109 0.00097 2.00100 A7 2.11302 0.00028 0.00000 0.00201 0.00200 2.11503 A8 2.06729 0.00013 0.00000 -0.00230 -0.00232 2.06496 A9 2.09112 -0.00048 0.00000 -0.00123 -0.00125 2.08987 A10 2.09165 0.00019 0.00000 0.00381 0.00371 2.09536 A11 2.11200 0.00024 0.00000 0.00461 0.00451 2.11651 A12 1.99989 -0.00019 0.00000 0.00118 0.00108 2.00097 A13 2.09225 -0.00042 0.00000 0.00274 0.00270 2.09495 A14 2.09226 -0.00011 0.00000 0.00323 0.00319 2.09545 A15 2.00991 0.00011 0.00000 0.00058 0.00053 2.01045 A16 2.09209 -0.00007 0.00000 0.00317 0.00314 2.09522 A17 2.09235 -0.00042 0.00000 0.00240 0.00236 2.09471 A18 2.00975 0.00011 0.00000 0.00061 0.00057 2.01032 D1 0.01349 0.00024 0.00000 0.00123 0.00125 0.01474 D2 -2.68691 -0.00042 0.00000 -0.02539 -0.02542 -2.71232 D3 -2.96022 0.00067 0.00000 0.01051 0.01053 -2.94970 D4 0.62256 0.00001 0.00000 -0.01611 -0.01613 0.60643 D5 -0.00060 0.00003 0.00000 0.00094 0.00094 0.00035 D6 2.97652 -0.00049 0.00000 -0.00973 -0.00973 2.96679 D7 -2.97652 0.00050 0.00000 0.00997 0.00996 -2.96655 D8 0.00060 -0.00001 0.00000 -0.00071 -0.00071 -0.00011 D9 2.96041 -0.00064 0.00000 -0.01088 -0.01090 2.94951 D10 -0.62188 -0.00005 0.00000 0.01459 0.01461 -0.60727 D11 -0.01448 -0.00018 0.00000 0.00003 0.00002 -0.01447 D12 2.68641 0.00042 0.00000 0.02551 0.02552 2.71194 D13 2.67986 -0.00094 0.00000 0.01580 0.01582 2.69568 D14 0.00011 -0.00004 0.00000 0.00054 0.00054 0.00065 D15 -0.00050 0.00005 0.00000 -0.00037 -0.00038 -0.00088 D16 -2.68025 0.00094 0.00000 -0.01564 -0.01565 -2.69590 Item Value Threshold Converged? Maximum Force 0.005074 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.019033 0.001800 NO RMS Displacement 0.007198 0.001200 NO Predicted change in Energy=-3.587402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004901 -0.005499 -0.017217 2 6 0 -0.015165 0.035822 1.363751 3 1 0 0.955804 -0.038979 -0.555970 4 1 0 0.932125 0.049268 1.921222 5 1 0 -0.881998 -0.323186 1.939947 6 6 0 -1.172622 0.204545 -0.756593 7 6 0 -2.378093 0.461273 -0.132339 8 1 0 -1.084995 0.328209 -1.848068 9 1 0 -3.241815 0.800646 -0.721428 10 1 0 -2.634559 -0.007942 0.830141 11 6 0 -0.700944 2.022301 1.644432 12 6 0 -1.855972 2.229612 0.912901 13 1 0 -0.759681 1.852196 2.730016 14 1 0 0.258312 2.422044 1.284491 15 1 0 -1.816897 2.795287 -0.029475 16 1 0 -2.834567 2.225199 1.416136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381624 0.000000 3 H 1.101966 2.152604 0.000000 4 H 2.153732 1.099233 2.478876 0.000000 5 H 2.168113 1.101039 3.112537 1.852057 0.000000 6 C 1.397987 2.421577 2.151686 3.409511 2.763022 7 C 2.421398 2.828909 3.397732 3.917193 2.673583 8 H 2.151739 3.397913 2.443196 4.284172 3.848971 9 H 3.409310 3.917168 4.283965 4.996994 3.730235 10 H 2.762811 2.673552 3.848762 3.730277 2.098218 11 C 2.712476 2.120183 3.440270 2.576119 2.370953 12 C 3.047508 2.899061 3.900022 3.680231 2.918943 13 H 3.401178 2.391694 4.161386 2.601328 2.317640 14 H 2.767073 2.403150 3.151257 2.547453 3.044046 15 H 3.335848 3.577983 3.999766 4.347754 3.804935 16 H 3.877824 3.570034 4.835557 4.379241 3.252871 6 7 8 9 10 6 C 0.000000 7 C 1.381580 0.000000 8 H 1.101948 2.152565 0.000000 9 H 2.153633 1.099189 2.478788 0.000000 10 H 2.167980 1.101047 3.112387 1.852010 0.000000 11 C 3.048219 2.899406 3.900641 3.680457 2.919559 12 C 2.712024 2.119472 3.439868 2.575565 2.370589 13 H 3.878366 3.570294 4.836034 4.379408 3.253430 14 H 3.336300 3.578081 4.000193 4.347819 3.805255 15 H 2.766899 2.402737 3.151100 2.547112 3.043945 16 H 3.400861 2.391146 4.161082 2.600843 2.317393 11 12 13 14 15 11 C 0.000000 12 C 1.382825 0.000000 13 H 1.100400 2.155506 0.000000 14 H 1.099783 2.155297 1.857574 0.000000 15 H 2.155185 1.099812 3.101922 2.484413 0.000000 16 H 2.155373 1.100415 2.484062 3.101931 1.857537 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 1.254661 0.700165 -0.286612 2 6 0 0.382598 1.414854 0.511894 3 1 0 1.844522 1.223325 -1.056480 4 1 0 0.268240 2.498804 0.369463 5 1 0 0.089631 1.049204 1.508266 6 6 0 1.256160 -0.697822 -0.286560 7 6 0 0.385276 -1.414054 0.511773 8 1 0 1.847013 -1.219870 -1.056396 9 1 0 0.273033 -2.498188 0.369395 10 1 0 0.091953 -1.049013 1.508273 11 6 0 -1.457576 0.690013 -0.252004 12 6 0 -1.455636 -0.692811 -0.251779 13 1 0 -2.002636 1.240104 0.529781 14 1 0 -1.303799 1.240968 -1.191325 15 1 0 -1.301114 -1.243444 -1.191201 16 1 0 -1.999743 -1.243956 0.529951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757395 3.8559229 2.4525912 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 124.9760586857 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= 8.805531 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431173 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072540 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.026463 Diff=-0.461D-01 RMSDP= 0.344D-03. It= 5 PL= 0.532D-03 DiagD=F ESCF= 3.038180 Diff= 0.117D-01 RMSDP= 0.226D-03. It= 6 PL= 0.225D-03 DiagD=F ESCF= 3.037909 Diff=-0.271D-03 RMSDP= 0.294D-03. It= 7 PL= 0.753D-04 DiagD=F ESCF= 3.037584 Diff=-0.325D-03 RMSDP= 0.891D-04. It= 8 PL= 0.452D-04 DiagD=F ESCF= 3.037658 Diff= 0.733D-04 RMSDP= 0.675D-04. 3-point extrapolation. It= 9 PL= 0.291D-04 DiagD=F ESCF= 3.037635 Diff=-0.225D-04 RMSDP= 0.152D-03. It= 10 PL= 0.104D-03 DiagD=F ESCF= 3.037621 Diff=-0.140D-04 RMSDP= 0.808D-04. It= 11 PL= 0.341D-04 DiagD=F ESCF= 3.037648 Diff= 0.269D-04 RMSDP= 0.610D-04. It= 12 PL= 0.229D-04 DiagD=F ESCF= 3.037630 Diff=-0.184D-04 RMSDP= 0.151D-03. 3-point extrapolation. It= 13 PL= 0.402D-05 DiagD=F ESCF= 3.037561 Diff=-0.685D-04 RMSDP= 0.936D-05. It= 14 PL= 0.236D-05 DiagD=F ESCF= 3.037608 Diff= 0.473D-04 RMSDP= 0.699D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.037605 Diff=-0.318D-05 RMSDP= 0.159D-04. It= 16 PL= 0.963D-06 DiagD=F ESCF= 3.037605 Diff=-0.778D-06 RMSDP= 0.142D-05. 4-point extrapolation. It= 17 PL= 0.573D-06 DiagD=F ESCF= 3.037605 Diff= 0.467D-06 RMSDP= 0.108D-05. It= 18 PL= 0.554D-06 DiagD=F ESCF= 3.037605 Diff= 0.222D-07 RMSDP= 0.715D-06. It= 19 PL= 0.228D-06 DiagD=F ESCF= 3.037605 Diff=-0.323D-07 RMSDP= 0.541D-06. It= 20 PL= 0.163D-06 DiagD=F ESCF= 3.037605 Diff=-0.146D-08 RMSDP= 0.410D-06. 3-point extrapolation. It= 21 PL= 0.128D-06 DiagD=F ESCF= 3.037605 Diff=-0.829D-09 RMSDP= 0.102D-05. It= 22 PL= 0.500D-06 DiagD=F ESCF= 3.037605 Diff=-0.392D-09 RMSDP= 0.477D-06. It= 23 PL= 0.145D-06 DiagD=F ESCF= 3.037605 Diff= 0.791D-09 RMSDP= 0.361D-06. It= 24 PL= 0.113D-06 DiagD=F ESCF= 3.037605 Diff=-0.650D-09 RMSDP= 0.950D-06. It= 25 PL= 0.435D-07 DiagD=F ESCF= 3.037605 Diff=-0.265D-08 RMSDP= 0.436D-07. Energy= 0.111632112795 NIter= 26. Dipole moment= -0.213683 -0.000272 0.050316 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349234 -0.000096609 -0.000359209 2 6 0.000160238 -0.000087076 0.000360834 3 1 -0.000010624 0.000114555 0.000194199 4 1 -0.000130756 -0.000036031 -0.000225521 5 1 0.000035082 0.000218682 -0.000190157 6 6 0.000524298 -0.000201924 0.000148635 7 6 -0.000465894 -0.000032938 0.000048817 8 1 -0.000129630 0.000132204 0.000103641 9 1 0.000209400 -0.000087660 -0.000006026 10 1 0.000200078 0.000186860 -0.000068640 11 6 0.000031022 0.000027166 0.000084907 12 6 -0.000098337 0.000206780 0.000064521 13 1 -0.000087757 -0.000048170 -0.000146875 14 1 -0.000133671 -0.000071018 -0.000079592 15 1 0.000103768 -0.000129383 0.000064773 16 1 0.000142017 -0.000095438 0.000005693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524298 RMS 0.000179762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000393966 RMS 0.000110066 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.07130 0.00685 0.01172 0.01926 0.01965 Eigenvalues --- 0.02251 0.02386 0.02405 0.02449 0.02475 Eigenvalues --- 0.02661 0.02693 0.02782 0.02831 0.03214 Eigenvalues --- 0.04060 0.11921 0.13750 0.14640 0.14890 Eigenvalues --- 0.15109 0.15399 0.15613 0.15862 0.15912 Eigenvalues --- 0.16030 0.16729 0.20285 0.31313 0.31700 Eigenvalues --- 0.31804 0.32658 0.32870 0.33033 0.33431 Eigenvalues --- 0.33532 0.33742 0.33766 0.43109 0.49264 Eigenvalues --- 0.51136 0.606551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12930 -0.00358 0.05115 0.10672 -0.15434 R6 R7 R8 R9 R10 1 -0.01729 -0.01940 0.37975 0.09671 0.04102 R11 R12 R13 R14 R15 1 0.24818 0.04743 -0.12622 -0.00314 0.11753 R16 R17 R18 R19 R20 1 -0.14129 -0.01673 -0.01910 0.37697 0.05240 R21 R22 R23 R24 R25 1 0.10102 0.22437 0.05329 -0.13162 -0.01611 R26 R27 R28 A1 A2 1 -0.01540 -0.01544 -0.01607 -0.00090 0.04422 A3 A4 A5 A6 A7 1 -0.04270 0.04201 0.04363 0.02122 0.04617 A8 A9 A10 A11 A12 1 -0.04391 -0.00093 0.04238 0.04492 0.02078 A13 A14 A15 A16 A17 1 0.05561 0.05236 0.00321 0.05568 0.05891 A18 D1 D2 D3 D4 1 0.00559 0.07220 -0.23406 0.07243 -0.23382 D5 D6 D7 D8 D9 1 -0.00241 0.00592 -0.00614 0.00218 -0.06749 D10 D11 D12 D13 D14 1 0.24155 -0.07178 0.23725 0.29960 -0.00777 D15 D16 1 0.01455 -0.29281 RFO step: Lambda0=2.415971668D-07 Lambda=-4.84290961D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120224 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61089 -0.00005 0.00000 0.00016 0.00016 2.61105 R2 2.08241 -0.00011 0.00000 -0.00033 -0.00033 2.08208 R3 2.64181 -0.00039 0.00000 -0.00082 -0.00082 2.64100 R4 5.12584 0.00001 0.00000 -0.00153 -0.00153 5.12430 R5 5.22901 -0.00006 0.00000 0.00017 0.00017 5.22918 R6 2.07725 -0.00023 0.00000 -0.00075 -0.00075 2.07650 R7 2.08066 -0.00016 0.00000 -0.00051 -0.00051 2.08015 R8 4.00657 0.00005 0.00000 -0.00297 -0.00297 4.00360 R9 4.51965 -0.00002 0.00000 -0.00337 -0.00337 4.51628 R10 4.54130 0.00001 0.00000 -0.00114 -0.00114 4.54016 R11 4.86816 0.00000 0.00000 -0.00152 -0.00152 4.86664 R12 4.48045 -0.00009 0.00000 -0.00416 -0.00416 4.47629 R13 2.61081 0.00005 0.00000 0.00047 0.00047 2.61128 R14 2.08238 -0.00010 0.00000 -0.00028 -0.00028 2.08210 R15 5.12498 0.00004 0.00000 0.00133 0.00133 5.12631 R16 5.22868 -0.00001 0.00000 0.00226 0.00226 5.23094 R17 2.07717 -0.00018 0.00000 -0.00055 -0.00055 2.07662 R18 2.08068 -0.00016 0.00000 -0.00041 -0.00042 2.08026 R19 4.00522 0.00003 0.00000 0.00004 0.00004 4.00526 R20 4.54051 0.00002 0.00000 0.00155 0.00155 4.54206 R21 4.51861 -0.00002 0.00000 -0.00031 -0.00031 4.51830 R22 4.86711 -0.00002 0.00000 -0.00030 -0.00030 4.86681 R23 4.47976 -0.00006 0.00000 -0.00198 -0.00198 4.47779 R24 2.61316 -0.00021 0.00000 -0.00008 -0.00008 2.61308 R25 2.07945 -0.00012 0.00000 -0.00031 -0.00031 2.07915 R26 2.07829 -0.00011 0.00000 -0.00026 -0.00026 2.07803 R27 2.07834 -0.00013 0.00000 -0.00035 -0.00035 2.07799 R28 2.07948 -0.00012 0.00000 -0.00034 -0.00034 2.07915 A1 2.08985 -0.00016 0.00000 -0.00119 -0.00119 2.08865 A2 2.11523 -0.00003 0.00000 -0.00044 -0.00044 2.11479 A3 2.06485 0.00018 0.00000 0.00116 0.00116 2.06601 A4 2.09540 -0.00011 0.00000 -0.00086 -0.00086 2.09454 A5 2.11667 -0.00007 0.00000 -0.00040 -0.00040 2.11627 A6 2.00100 0.00017 0.00000 0.00100 0.00100 2.00199 A7 2.11503 0.00003 0.00000 0.00003 0.00003 2.11505 A8 2.06496 0.00014 0.00000 0.00092 0.00092 2.06588 A9 2.08987 -0.00018 0.00000 -0.00115 -0.00115 2.08872 A10 2.09536 -0.00012 0.00000 -0.00051 -0.00051 2.09485 A11 2.11651 -0.00005 0.00000 -0.00029 -0.00029 2.11622 A12 2.00097 0.00016 0.00000 0.00099 0.00099 2.00196 A13 2.09495 -0.00008 0.00000 -0.00098 -0.00098 2.09396 A14 2.09545 -0.00006 0.00000 -0.00090 -0.00090 2.09455 A15 2.01045 0.00014 0.00000 0.00078 0.00078 2.01122 A16 2.09522 -0.00005 0.00000 -0.00019 -0.00019 2.09504 A17 2.09471 -0.00006 0.00000 -0.00018 -0.00018 2.09453 A18 2.01032 0.00014 0.00000 0.00110 0.00110 2.01142 D1 0.01474 -0.00007 0.00000 -0.00289 -0.00289 0.01185 D2 -2.71232 -0.00009 0.00000 -0.00237 -0.00237 -2.71469 D3 -2.94970 -0.00004 0.00000 0.00013 0.00012 -2.94957 D4 0.60643 -0.00006 0.00000 0.00065 0.00065 0.60708 D5 0.00035 -0.00002 0.00000 -0.00101 -0.00101 -0.00067 D6 2.96679 -0.00005 0.00000 -0.00246 -0.00246 2.96433 D7 -2.96655 0.00005 0.00000 0.00219 0.00219 -2.96436 D8 -0.00011 0.00001 0.00000 0.00075 0.00075 0.00064 D9 2.94951 0.00006 0.00000 0.00100 0.00100 2.95051 D10 -0.60727 0.00009 0.00000 0.00178 0.00178 -0.60549 D11 -0.01447 0.00007 0.00000 0.00225 0.00225 -0.01221 D12 2.71194 0.00010 0.00000 0.00304 0.00304 2.71497 D13 2.69568 0.00008 0.00000 0.00014 0.00014 2.69582 D14 0.00065 -0.00002 0.00000 -0.00199 -0.00199 -0.00134 D15 -0.00088 0.00005 0.00000 0.00276 0.00276 0.00189 D16 -2.69590 -0.00005 0.00000 0.00064 0.00064 -2.69527 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003158 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-2.300450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004879 -0.006481 -0.017276 2 6 0 -0.015304 0.035981 1.363741 3 1 0 0.956412 -0.038391 -0.554720 4 1 0 0.932055 0.049081 1.920319 5 1 0 -0.882310 -0.322316 1.939605 6 6 0 -1.172253 0.204068 -0.756241 7 6 0 -2.377766 0.461272 -0.131711 8 1 0 -1.085594 0.329299 -1.847463 9 1 0 -3.241138 0.800056 -0.721109 10 1 0 -2.633292 -0.006710 0.831368 11 6 0 -0.701245 2.020864 1.643469 12 6 0 -1.856285 2.230340 0.912654 13 1 0 -0.760757 1.850525 2.728810 14 1 0 0.257482 2.421650 1.283699 15 1 0 -1.816571 2.796153 -0.029395 16 1 0 -2.834520 2.225405 1.416195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381710 0.000000 3 H 1.101792 2.151803 0.000000 4 H 2.152954 1.098836 2.476704 0.000000 5 H 2.167722 1.100770 3.111779 1.852088 0.000000 6 C 1.397555 2.420972 2.151886 3.408241 2.762015 7 C 2.421256 2.828157 3.397844 3.916075 2.672217 8 H 2.151808 3.397556 2.444620 4.283178 3.848092 9 H 3.408703 3.916173 4.283703 4.995663 3.728697 10 H 2.762019 2.671910 3.848145 3.728355 2.096124 11 C 2.711665 2.118613 3.438079 2.575314 2.368750 12 C 3.048908 2.899638 3.900203 3.680777 2.918785 13 H 3.400120 2.389912 4.159115 2.600859 2.314921 14 H 2.767163 2.402547 3.149617 2.547434 3.042809 15 H 3.337234 3.578259 4.000005 4.347728 3.804557 16 H 3.878534 3.569916 4.835333 4.379225 3.252071 6 7 8 9 10 6 C 0.000000 7 C 1.381830 0.000000 8 H 1.101798 2.151960 0.000000 9 H 2.153305 1.098898 2.477228 0.000000 10 H 2.167848 1.100827 3.111978 1.852170 0.000000 11 C 3.046507 2.897295 3.898170 3.678677 2.916054 12 C 2.712726 2.119491 3.438919 2.575405 2.369544 13 H 3.876303 3.567538 4.833418 4.376953 3.248999 14 H 3.335141 3.576451 3.998244 4.346166 3.802382 15 H 2.768096 2.403556 3.150408 2.547993 3.043680 16 H 3.401237 2.390984 4.159979 2.600967 2.316215 11 12 13 14 15 11 C 0.000000 12 C 1.382784 0.000000 13 H 1.100238 2.154731 0.000000 14 H 1.099646 2.154596 1.857779 0.000000 15 H 2.154878 1.099626 3.101073 2.483176 0.000000 16 H 2.155076 1.100237 2.482738 3.101055 1.857877 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 -1.260518 -0.690712 -0.286315 2 6 0 -0.392997 -1.411836 0.511500 3 1 0 -1.852465 -1.210228 -1.056799 4 1 0 -0.287667 -2.496232 0.368565 5 1 0 -0.096930 -1.048144 1.507376 6 6 0 -1.250882 0.706810 -0.286296 7 6 0 -0.374094 1.416258 0.512064 8 1 0 -1.836145 1.234338 -1.056452 9 1 0 -0.254353 2.499319 0.369877 10 1 0 -0.082534 1.047930 1.507628 11 6 0 1.450909 -0.700433 -0.251677 12 6 0 1.461520 0.682310 -0.252190 13 1 0 1.991624 -1.254016 0.530433 14 1 0 1.294029 -1.249562 -1.191393 15 1 0 1.311357 1.233553 -1.191743 16 1 0 2.009452 1.228657 0.529985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777973 3.8569324 2.4534889 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 124.9984565302 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= 100.612893 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.902746 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.993979 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.602D-02 DiagD=F ESCF= -0.974975 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.493D-02 DiagD=F ESCF= 3.114731 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050073 Diff=-0.647D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036596 Diff=-0.135D-01 RMSDP= 0.548D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 3.038958 Diff= 0.236D-02 RMSDP= 0.370D-03. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.038320 Diff=-0.638D-03 RMSDP= 0.660D-03. It= 10 PL= 0.664D-04 DiagD=F ESCF= 3.036937 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037601 Diff= 0.664D-03 RMSDP= 0.714D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037576 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037530 Diff=-0.460D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.584D-05 DiagD=F ESCF= 3.037550 Diff= 0.193D-04 RMSDP= 0.158D-04. It= 15 PL= 0.610D-05 DiagD=F ESCF= 3.037550 Diff= 0.800D-06 RMSDP= 0.598D-04. It= 16 PL= 0.287D-05 DiagD=F ESCF= 3.037538 Diff=-0.124D-04 RMSDP= 0.320D-05. It= 17 PL= 0.538D-05 DiagD=F ESCF= 3.037547 Diff= 0.926D-05 RMSDP= 0.528D-05. It= 18 PL= 0.188D-05 DiagD=F ESCF= 3.037547 Diff=-0.122D-06 RMSDP= 0.640D-05. It= 19 PL= 0.887D-06 DiagD=F ESCF= 3.037547 Diff=-0.142D-06 RMSDP= 0.215D-05. It= 20 PL= 0.532D-06 DiagD=F ESCF= 3.037547 Diff= 0.310D-07 RMSDP= 0.138D-05. 3-point extrapolation. It= 21 PL= 0.366D-06 DiagD=F ESCF= 3.037547 Diff=-0.900D-08 RMSDP= 0.302D-05. It= 22 PL= 0.144D-05 DiagD=F ESCF= 3.037547 Diff=-0.705D-08 RMSDP= 0.149D-05. It= 23 PL= 0.522D-06 DiagD=F ESCF= 3.037547 Diff= 0.136D-07 RMSDP= 0.131D-05. It= 24 PL= 0.344D-06 DiagD=F ESCF= 3.037547 Diff=-0.787D-08 RMSDP= 0.299D-05. It= 25 PL= 0.246D-06 DiagD=F ESCF= 3.037547 Diff=-0.263D-07 RMSDP= 0.336D-06. It= 26 PL= 0.133D-06 DiagD=F ESCF= 3.037547 Diff= 0.168D-07 RMSDP= 0.134D-06. It= 27 PL= 0.421D-07 DiagD=F ESCF= 3.037547 Diff=-0.896D-10 RMSDP= 0.139D-06. It= 28 PL= 0.296D-07 DiagD=F ESCF= 3.037547 Diff=-0.778D-10 RMSDP= 0.538D-07. Energy= 0.111629978502 NIter= 29. Dipole moment= 0.215079 -0.001519 0.049516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185594 0.000127507 -0.000300903 2 6 -0.000005438 0.000007227 0.000293102 3 1 0.000039784 -0.000007832 0.000017199 4 1 0.000066325 -0.000019841 -0.000001464 5 1 -0.000049774 0.000025672 -0.000033121 6 6 0.000164902 -0.000072098 0.000037431 7 6 -0.000165728 0.000117511 0.000071336 8 1 -0.000049216 0.000033207 -0.000018917 9 1 0.000031707 -0.000036952 -0.000057365 10 1 0.000072163 0.000041421 -0.000009778 11 6 0.000228442 0.000123271 0.000240317 12 6 -0.000201430 -0.000213261 -0.000209509 13 1 -0.000019846 -0.000016659 0.000023317 14 1 0.000011462 -0.000054922 -0.000059273 15 1 0.000037991 -0.000043113 -0.000010484 16 1 0.000024249 -0.000011140 0.000018113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300903 RMS 0.000112021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252258 RMS 0.000065568 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.06838 0.00835 0.01122 0.01654 0.01958 Eigenvalues --- 0.02046 0.02360 0.02408 0.02443 0.02549 Eigenvalues --- 0.02570 0.02705 0.02749 0.02967 0.03294 Eigenvalues --- 0.05372 0.11814 0.13662 0.14642 0.14710 Eigenvalues --- 0.14890 0.15400 0.15416 0.15860 0.15918 Eigenvalues --- 0.16041 0.16665 0.20391 0.31324 0.31709 Eigenvalues --- 0.31816 0.32650 0.32899 0.33092 0.33431 Eigenvalues --- 0.33544 0.33770 0.33887 0.42898 0.49352 Eigenvalues --- 0.51258 0.651321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12390 -0.00126 0.06468 0.11518 -0.14381 R6 R7 R8 R9 R10 1 -0.01274 -0.01434 0.40317 0.12004 0.05243 R11 R12 R13 R14 R15 1 0.26331 0.08074 -0.12042 -0.00104 0.11439 R16 R17 R18 R19 R20 1 -0.13421 -0.01101 -0.01441 0.37579 0.05295 R21 R22 R23 R24 R25 1 0.10643 0.21484 0.07716 -0.12872 -0.01337 R26 R27 R28 A1 A2 1 -0.01250 -0.01299 -0.01288 0.00370 0.05170 A3 A4 A5 A6 A7 1 -0.05218 0.04978 0.04754 0.01254 0.05414 A8 A9 A10 A11 A12 1 -0.05361 0.00236 0.04699 0.04837 0.01163 A13 A14 A15 A16 A17 1 0.05949 0.05606 -0.00390 0.05761 0.06011 A18 D1 D2 D3 D4 1 -0.00315 0.10422 -0.20770 0.08867 -0.22325 D5 D6 D7 D8 D9 1 0.00229 0.02088 -0.01850 0.00009 -0.08357 D10 D11 D12 D13 D14 1 0.22060 -0.09693 0.20724 0.29104 -0.00118 D15 D16 1 0.00893 -0.28330 RFO step: Lambda0=1.509786079D-07 Lambda=-3.26427145D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238973 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 0.00025 0.00000 0.00039 0.00039 2.61144 R2 2.08208 0.00003 0.00000 0.00007 0.00007 2.08215 R3 2.64100 -0.00010 0.00000 0.00000 0.00000 2.64099 R4 5.12430 0.00004 0.00000 0.00138 0.00138 5.12568 R5 5.22918 0.00003 0.00000 0.00205 0.00205 5.23123 R6 2.07650 0.00007 0.00000 0.00009 0.00009 2.07659 R7 2.08015 0.00000 0.00000 -0.00013 -0.00013 2.08003 R8 4.00360 -0.00008 0.00000 -0.00104 -0.00104 4.00256 R9 4.51628 0.00001 0.00000 -0.00111 -0.00111 4.51517 R10 4.54016 0.00001 0.00000 0.00150 0.00150 4.54166 R11 4.86664 -0.00003 0.00000 -0.00227 -0.00227 4.86437 R12 4.47629 0.00003 0.00000 -0.00300 -0.00300 4.47329 R13 2.61128 0.00007 0.00000 -0.00004 -0.00004 2.61124 R14 2.08210 0.00002 0.00000 0.00005 0.00005 2.08215 R15 5.12631 -0.00004 0.00000 -0.00113 -0.00113 5.12518 R16 5.23094 -0.00011 0.00000 -0.00147 -0.00147 5.22947 R17 2.07662 -0.00005 0.00000 -0.00026 -0.00025 2.07636 R18 2.08026 -0.00002 0.00000 -0.00016 -0.00016 2.08010 R19 4.00526 -0.00002 0.00000 0.00071 0.00071 4.00597 R20 4.54206 -0.00005 0.00000 -0.00122 -0.00122 4.54084 R21 4.51830 -0.00002 0.00000 -0.00195 -0.00195 4.51636 R22 4.86681 0.00007 0.00000 0.00530 0.00530 4.87211 R23 4.47779 -0.00005 0.00000 -0.00476 -0.00476 4.47303 R24 2.61308 0.00024 0.00000 0.00034 0.00034 2.61342 R25 2.07915 0.00002 0.00000 -0.00003 -0.00003 2.07912 R26 2.07803 0.00000 0.00000 -0.00008 -0.00008 2.07795 R27 2.07799 0.00004 0.00000 0.00009 0.00009 2.07808 R28 2.07915 -0.00001 0.00000 -0.00006 -0.00006 2.07909 A1 2.08865 -0.00008 0.00000 -0.00074 -0.00074 2.08791 A2 2.11479 0.00008 0.00000 0.00032 0.00032 2.11511 A3 2.06601 0.00001 0.00000 0.00029 0.00029 2.06630 A4 2.09454 -0.00003 0.00000 -0.00029 -0.00029 2.09424 A5 2.11627 -0.00003 0.00000 -0.00013 -0.00013 2.11614 A6 2.00199 0.00006 0.00000 0.00076 0.00076 2.00275 A7 2.11505 -0.00004 0.00000 -0.00031 -0.00031 2.11474 A8 2.06588 0.00007 0.00000 0.00055 0.00055 2.06643 A9 2.08872 -0.00004 0.00000 -0.00066 -0.00066 2.08806 A10 2.09485 -0.00003 0.00000 -0.00027 -0.00027 2.09458 A11 2.11622 -0.00004 0.00000 -0.00022 -0.00022 2.11600 A12 2.00196 0.00007 0.00000 0.00083 0.00083 2.00279 A13 2.09396 0.00001 0.00000 0.00036 0.00035 2.09432 A14 2.09455 -0.00001 0.00000 0.00029 0.00029 2.09484 A15 2.01122 0.00004 0.00000 0.00081 0.00080 2.01203 A16 2.09504 -0.00005 0.00000 -0.00067 -0.00067 2.09437 A17 2.09453 -0.00004 0.00000 -0.00053 -0.00053 2.09400 A18 2.01142 0.00004 0.00000 0.00033 0.00033 2.01175 D1 0.01185 -0.00002 0.00000 -0.00296 -0.00296 0.00889 D2 -2.71469 -0.00002 0.00000 -0.00409 -0.00409 -2.71878 D3 -2.94957 -0.00008 0.00000 -0.00213 -0.00213 -2.95170 D4 0.60708 -0.00008 0.00000 -0.00326 -0.00326 0.60382 D5 -0.00067 0.00004 0.00000 0.00079 0.00079 0.00012 D6 2.96433 0.00001 0.00000 -0.00199 -0.00199 2.96234 D7 -2.96436 -0.00001 0.00000 0.00171 0.00171 -2.96265 D8 0.00064 -0.00004 0.00000 -0.00107 -0.00107 -0.00043 D9 2.95051 -0.00002 0.00000 0.00013 0.00013 2.95064 D10 -0.60549 -0.00001 0.00000 0.00129 0.00129 -0.60420 D11 -0.01221 0.00000 0.00000 0.00283 0.00283 -0.00938 D12 2.71497 0.00001 0.00000 0.00399 0.00399 2.71897 D13 2.69582 -0.00004 0.00000 -0.00009 -0.00009 2.69573 D14 -0.00134 0.00007 0.00000 0.00203 0.00203 0.00070 D15 0.00189 -0.00015 0.00000 -0.00398 -0.00398 -0.00209 D16 -2.69527 -0.00004 0.00000 -0.00185 -0.00185 -2.69712 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007135 0.001800 NO RMS Displacement 0.002391 0.001200 NO Predicted change in Energy=-1.556858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005895 -0.006110 -0.017312 2 6 0 -0.016854 0.036887 1.363891 3 1 0 0.956059 -0.036630 -0.553724 4 1 0 0.930488 0.048944 1.920612 5 1 0 -0.885010 -0.319102 1.939327 6 6 0 -1.172941 0.203136 -0.757158 7 6 0 -2.378694 0.460506 -0.133208 8 1 0 -1.086056 0.329924 -1.848212 9 1 0 -3.241821 0.798150 -0.723367 10 1 0 -2.633533 -0.005707 0.830813 11 6 0 -0.699183 2.022283 1.644630 12 6 0 -1.854800 2.228030 0.913327 13 1 0 -0.758129 1.851629 2.729938 14 1 0 0.259069 2.422987 1.283640 15 1 0 -1.815909 2.794238 -0.028574 16 1 0 -2.832757 2.221629 1.417325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381915 0.000000 3 H 1.101828 2.151561 0.000000 4 H 2.152996 1.098882 2.475948 0.000000 5 H 2.167774 1.100704 3.112014 1.852522 0.000000 6 C 1.397553 2.421368 2.152096 3.408613 2.761643 7 C 2.421020 2.828258 3.397728 3.916407 2.671008 8 H 2.152176 3.398038 2.445464 4.283623 3.848000 9 H 3.408309 3.916194 4.283438 4.996008 3.727298 10 H 2.761122 2.670766 3.847476 3.727317 2.093885 11 C 2.712393 2.118062 3.436817 2.574113 2.367163 12 C 3.045639 2.895196 3.896390 3.677073 2.912224 13 H 3.400651 2.389323 4.157692 2.599251 2.313706 14 H 2.768247 2.403341 3.148241 2.548061 3.042678 15 H 3.334401 3.574709 3.996675 4.344958 3.798960 16 H 3.874553 3.564445 4.831139 4.374457 3.243690 6 7 8 9 10 6 C 0.000000 7 C 1.381808 0.000000 8 H 1.101826 2.151558 0.000000 9 H 2.153009 1.098763 2.476254 0.000000 10 H 2.167625 1.100743 3.111994 1.852479 0.000000 11 C 3.049972 2.901829 3.900473 3.683873 2.918347 12 C 2.712130 2.119868 3.438003 2.578207 2.367027 13 H 3.879360 3.571982 4.835553 4.382221 3.251694 14 H 3.338151 3.580026 3.999846 4.350220 3.804044 15 H 2.767319 2.402910 3.149065 2.549575 3.040846 16 H 3.399659 2.389954 4.158514 2.603112 2.311864 11 12 13 14 15 11 C 0.000000 12 C 1.382963 0.000000 13 H 1.100223 2.155096 0.000000 14 H 1.099602 2.154897 1.858203 0.000000 15 H 2.154670 1.099673 3.101096 2.482996 0.000000 16 H 2.154889 1.100207 2.482728 3.101259 1.858086 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 1.241674 0.722309 -0.285671 2 6 0 0.355223 1.419819 0.512685 3 1 0 1.818494 1.258322 -1.056381 4 1 0 0.222664 2.501473 0.371281 5 1 0 0.066903 1.046341 1.507136 6 6 0 1.269667 -0.674963 -0.286502 7 6 0 0.411647 -1.407875 0.511015 8 1 0 1.867101 -1.186659 -1.058034 9 1 0 0.321248 -2.493562 0.368211 10 1 0 0.108951 -1.047121 1.505935 11 6 0 -1.469914 0.665136 -0.252505 12 6 0 -1.441904 -0.717543 -0.251632 13 1 0 -2.024320 1.204550 0.529899 14 1 0 -1.326552 1.217782 -1.192268 15 1 0 -1.278172 -1.264743 -1.191337 16 1 0 -1.974673 -1.277681 0.531220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776928 3.8572925 2.4535863 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 125.0026878035 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= 100.626545 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.912238 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.997109 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.613D-02 DiagD=F ESCF= -0.980515 Diff=-0.698D+01 RMSDP= 0.722D-02. It= 5 PL= 0.503D-02 DiagD=F ESCF= 3.115120 Diff= 0.410D+01 RMSDP= 0.338D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050217 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.499D-03 DiagD=F ESCF= 3.036647 Diff=-0.136D-01 RMSDP= 0.552D-03. It= 8 PL= 0.174D-03 DiagD=F ESCF= 3.039008 Diff= 0.236D-02 RMSDP= 0.373D-03. It= 9 PL= 0.113D-03 DiagD=F ESCF= 3.038361 Diff=-0.647D-03 RMSDP= 0.666D-03. It= 10 PL= 0.681D-04 DiagD=F ESCF= 3.036953 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037632 Diff= 0.678D-03 RMSDP= 0.715D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037607 Diff=-0.246D-04 RMSDP= 0.117D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037562 Diff=-0.455D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.586D-05 DiagD=F ESCF= 3.037580 Diff= 0.189D-04 RMSDP= 0.160D-04. It= 15 PL= 0.624D-05 DiagD=F ESCF= 3.037581 Diff= 0.697D-06 RMSDP= 0.611D-04. It= 16 PL= 0.296D-05 DiagD=F ESCF= 3.037568 Diff=-0.128D-04 RMSDP= 0.338D-05. It= 17 PL= 0.567D-05 DiagD=F ESCF= 3.037578 Diff= 0.969D-05 RMSDP= 0.552D-05. It= 18 PL= 0.198D-05 DiagD=F ESCF= 3.037578 Diff=-0.133D-06 RMSDP= 0.672D-05. It= 19 PL= 0.926D-06 DiagD=F ESCF= 3.037578 Diff=-0.157D-06 RMSDP= 0.225D-05. It= 20 PL= 0.560D-06 DiagD=F ESCF= 3.037578 Diff= 0.345D-07 RMSDP= 0.144D-05. 3-point extrapolation. It= 21 PL= 0.389D-06 DiagD=F ESCF= 3.037578 Diff=-0.982D-08 RMSDP= 0.313D-05. It= 22 PL= 0.151D-05 DiagD=F ESCF= 3.037578 Diff=-0.783D-08 RMSDP= 0.157D-05. It= 23 PL= 0.559D-06 DiagD=F ESCF= 3.037578 Diff= 0.151D-07 RMSDP= 0.137D-05. It= 24 PL= 0.374D-06 DiagD=F ESCF= 3.037578 Diff=-0.862D-08 RMSDP= 0.308D-05. It= 25 PL= 0.262D-06 DiagD=F ESCF= 3.037578 Diff=-0.280D-07 RMSDP= 0.361D-06. It= 26 PL= 0.148D-06 DiagD=F ESCF= 3.037578 Diff= 0.176D-07 RMSDP= 0.148D-06. It= 27 PL= 0.544D-07 DiagD=F ESCF= 3.037578 Diff=-0.101D-09 RMSDP= 0.160D-06. It= 28 PL= 0.331D-07 DiagD=F ESCF= 3.037578 Diff=-0.103D-09 RMSDP= 0.602D-07. Energy= 0.111631112802 NIter= 29. Dipole moment= -0.215904 -0.003915 0.048986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010203 0.000125892 -0.000027619 2 6 0.000104486 -0.000010066 -0.000003209 3 1 -0.000008441 -0.000082385 -0.000017690 4 1 0.000014938 -0.000043236 0.000001963 5 1 -0.000010873 -0.000109852 0.000014419 6 6 0.000109812 0.000208262 0.000109424 7 6 0.000076978 -0.000096662 0.000097714 8 1 0.000005200 -0.000090826 -0.000013981 9 1 -0.000032456 0.000059437 -0.000014109 10 1 -0.000050240 -0.000092888 -0.000026713 11 6 -0.000115733 -0.000222012 -0.000164557 12 6 -0.000065160 0.000359433 0.000033404 13 1 -0.000007130 0.000067792 0.000014797 14 1 -0.000004667 -0.000015625 -0.000014625 15 1 0.000004172 -0.000081405 -0.000007177 16 1 -0.000010683 0.000024142 0.000017960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359433 RMS 0.000091757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000244421 RMS 0.000069397 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.06644 0.00753 0.01391 0.01697 0.01958 Eigenvalues --- 0.02076 0.02358 0.02424 0.02442 0.02556 Eigenvalues --- 0.02590 0.02711 0.02763 0.03094 0.03393 Eigenvalues --- 0.06635 0.11729 0.13591 0.14609 0.14683 Eigenvalues --- 0.14892 0.15380 0.15509 0.15858 0.15942 Eigenvalues --- 0.16034 0.16653 0.20564 0.31335 0.31718 Eigenvalues --- 0.31838 0.32637 0.32929 0.33118 0.33431 Eigenvalues --- 0.33545 0.33869 0.33968 0.42798 0.49371 Eigenvalues --- 0.51331 0.686231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11717 0.00008 0.07583 0.12232 -0.11967 R6 R7 R8 R9 R10 1 -0.01317 -0.01121 0.40266 0.10647 0.05972 R11 R12 R13 R14 R15 1 0.26475 0.05753 -0.11217 0.00032 0.13172 R16 R17 R18 R19 R20 1 -0.09967 -0.00595 -0.01218 0.37728 0.06809 R21 R22 R23 R24 R25 1 0.09949 0.21716 0.06114 -0.12506 -0.01181 R26 R27 R28 A1 A2 1 -0.00945 -0.01312 -0.01132 0.00388 0.04922 A3 A4 A5 A6 A7 1 -0.05283 0.05423 0.04849 0.01049 0.05897 A8 A9 A10 A11 A12 1 -0.05767 -0.00055 0.04763 0.05158 0.00957 A13 A14 A15 A16 A17 1 0.05698 0.05367 -0.00569 0.06082 0.06159 A18 D1 D2 D3 D4 1 -0.00344 0.09437 -0.22720 0.09816 -0.22342 D5 D6 D7 D8 D9 1 0.00033 0.00473 -0.00149 0.00291 -0.08124 D10 D11 D12 D13 D14 1 0.22822 -0.08003 0.22943 0.29145 -0.01004 D15 D16 1 0.02416 -0.27733 RFO step: Lambda0=2.753663304D-09 Lambda=-3.80656887D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162738 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 0.00002 0.00000 -0.00008 -0.00008 2.61136 R2 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R3 2.64099 -0.00009 0.00000 -0.00015 -0.00015 2.64085 R4 5.12568 -0.00006 0.00000 -0.00127 -0.00127 5.12441 R5 5.23123 -0.00015 0.00000 -0.00277 -0.00277 5.22846 R6 2.07659 -0.00008 0.00000 0.00000 0.00000 2.07659 R7 2.08003 0.00004 0.00000 0.00014 0.00014 2.08017 R8 4.00256 0.00007 0.00000 0.00115 0.00115 4.00370 R9 4.51517 0.00003 0.00000 0.00144 0.00144 4.51661 R10 4.54166 -0.00007 0.00000 -0.00137 -0.00137 4.54028 R11 4.86437 0.00016 0.00000 0.00283 0.00283 4.86720 R12 4.47329 0.00002 0.00000 0.00204 0.00204 4.47533 R13 2.61124 0.00003 0.00000 -0.00003 -0.00003 2.61120 R14 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R15 5.12518 0.00003 0.00000 0.00014 0.00014 5.12532 R16 5.22947 0.00005 0.00000 -0.00041 -0.00041 5.22907 R17 2.07636 0.00012 0.00000 0.00019 0.00019 2.07655 R18 2.08010 -0.00002 0.00000 0.00004 0.00004 2.08014 R19 4.00597 -0.00006 0.00000 -0.00070 -0.00070 4.00527 R20 4.54084 0.00004 0.00000 0.00034 0.00034 4.54118 R21 4.51636 0.00006 0.00000 0.00141 0.00142 4.51777 R22 4.87211 -0.00011 0.00000 -0.00321 -0.00321 4.86890 R23 4.47303 0.00011 0.00000 0.00281 0.00281 4.47585 R24 2.61342 0.00000 0.00000 -0.00008 -0.00008 2.61334 R25 2.07912 -0.00001 0.00000 0.00003 0.00003 2.07915 R26 2.07795 0.00007 0.00000 0.00011 0.00011 2.07805 R27 2.07808 -0.00007 0.00000 -0.00006 -0.00006 2.07802 R28 2.07909 -0.00001 0.00000 0.00002 0.00002 2.07911 A1 2.08791 0.00006 0.00000 0.00047 0.00047 2.08838 A2 2.11511 -0.00008 0.00000 -0.00015 -0.00015 2.11496 A3 2.06630 0.00002 0.00000 -0.00011 -0.00011 2.06619 A4 2.09424 0.00006 0.00000 0.00024 0.00024 2.09449 A5 2.11614 -0.00004 0.00000 -0.00009 -0.00009 2.11605 A6 2.00275 -0.00001 0.00000 -0.00033 -0.00033 2.00243 A7 2.11474 0.00010 0.00000 0.00019 0.00019 2.11493 A8 2.06643 -0.00006 0.00000 -0.00022 -0.00022 2.06621 A9 2.08806 -0.00002 0.00000 0.00033 0.00033 2.08839 A10 2.09458 -0.00004 0.00000 -0.00003 -0.00003 2.09455 A11 2.11600 0.00003 0.00000 0.00011 0.00011 2.11610 A12 2.00279 0.00000 0.00000 -0.00031 -0.00031 2.00248 A13 2.09432 -0.00002 0.00000 -0.00013 -0.00013 2.09419 A14 2.09484 -0.00005 0.00000 -0.00025 -0.00025 2.09458 A15 2.01203 -0.00001 0.00000 -0.00043 -0.00043 2.01160 A16 2.09437 0.00004 0.00000 0.00035 0.00035 2.09472 A17 2.09400 0.00003 0.00000 0.00030 0.00030 2.09430 A18 2.01175 0.00000 0.00000 -0.00007 -0.00007 2.01168 D1 0.00889 0.00008 0.00000 0.00203 0.00203 0.01092 D2 -2.71878 0.00007 0.00000 0.00260 0.00260 -2.71618 D3 -2.95170 0.00007 0.00000 0.00070 0.00070 -2.95100 D4 0.60382 0.00006 0.00000 0.00127 0.00127 0.60509 D5 0.00012 -0.00003 0.00000 -0.00021 -0.00021 -0.00009 D6 2.96234 0.00006 0.00000 0.00174 0.00174 2.96408 D7 -2.96265 -0.00005 0.00000 -0.00158 -0.00158 -2.96423 D8 -0.00043 0.00005 0.00000 0.00037 0.00037 -0.00007 D9 2.95064 0.00008 0.00000 0.00026 0.00026 2.95091 D10 -0.60420 0.00003 0.00000 -0.00047 -0.00047 -0.60466 D11 -0.00938 -0.00001 0.00000 -0.00165 -0.00165 -0.01103 D12 2.71897 -0.00006 0.00000 -0.00238 -0.00238 2.71658 D13 2.69573 0.00004 0.00000 0.00027 0.00027 2.69600 D14 0.00070 -0.00012 0.00000 -0.00118 -0.00118 -0.00048 D15 -0.00209 0.00024 0.00000 0.00245 0.00245 0.00036 D16 -2.69712 0.00008 0.00000 0.00100 0.00100 -2.69612 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005306 0.001800 NO RMS Displacement 0.001628 0.001200 NO Predicted change in Energy=-1.901869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005203 -0.005921 -0.017309 2 6 0 -0.015758 0.036147 1.363881 3 1 0 0.956322 -0.037528 -0.554435 4 1 0 0.931616 0.048344 1.920549 5 1 0 -0.883441 -0.321220 1.939316 6 6 0 -1.172470 0.204039 -0.756458 7 6 0 -2.378056 0.460955 -0.132039 8 1 0 -1.085965 0.329886 -1.847651 9 1 0 -3.241422 0.798937 -0.721844 10 1 0 -2.633003 -0.006344 0.831450 11 6 0 -0.700643 2.021407 1.643935 12 6 0 -1.855854 2.229566 0.912751 13 1 0 -0.759975 1.851161 2.729301 14 1 0 0.258039 2.421757 1.283525 15 1 0 -1.816150 2.795172 -0.029438 16 1 0 -2.834002 2.224437 1.416413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 H 1.101832 2.151813 0.000000 4 H 2.153106 1.098884 2.476597 0.000000 5 H 2.167740 1.100778 3.111913 1.852393 0.000000 6 C 1.397475 2.421158 2.151957 3.408487 2.761636 7 C 2.421068 2.828196 3.397790 3.916286 2.671364 8 H 2.151967 3.397875 2.445063 4.283600 3.847866 9 H 3.408413 3.916249 4.283544 4.995986 3.727814 10 H 2.761472 2.671191 3.847714 3.727685 2.094632 11 C 2.711721 2.118668 3.437671 2.575609 2.368242 12 C 3.047511 2.898372 3.898805 3.680132 2.916493 13 H 3.400338 2.390085 4.158815 2.601097 2.314857 14 H 2.766783 2.402614 3.148616 2.548057 3.042526 15 H 3.335536 3.577006 3.998301 4.347152 3.802347 16 H 3.877133 3.568456 4.833972 4.378289 3.249383 6 7 8 9 10 6 C 0.000000 7 C 1.381790 0.000000 8 H 1.101826 2.151744 0.000000 9 H 2.153060 1.098864 2.476579 0.000000 10 H 2.167688 1.100763 3.111906 1.852397 0.000000 11 C 3.047514 2.898760 3.898832 3.680612 2.916492 12 C 2.712201 2.119496 3.438216 2.576508 2.368516 13 H 3.877329 3.569051 4.834153 4.378945 3.249677 14 H 3.335591 3.577369 3.998317 4.347560 3.802391 15 H 2.767103 2.403089 3.149080 2.548682 3.042511 16 H 3.400599 2.390703 4.159215 2.601957 2.314945 11 12 13 14 15 11 C 0.000000 12 C 1.382922 0.000000 13 H 1.100237 2.154993 0.000000 14 H 1.099658 2.154752 1.858009 0.000000 15 H 2.154819 1.099639 3.101178 2.483057 0.000000 16 H 2.155043 1.100216 2.482861 3.101180 1.858022 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 1.254370 0.700722 -0.286355 2 6 0 0.381100 1.414594 0.511988 3 1 0 1.841705 1.225543 -1.056831 4 1 0 0.267523 2.498316 0.369889 5 1 0 0.087377 1.047355 1.507264 6 6 0 1.256771 -0.696751 -0.286405 7 6 0 0.386063 -1.413598 0.511932 8 1 0 1.845845 -1.219516 -1.056943 9 1 0 0.276061 -2.497663 0.369789 10 1 0 0.090835 -1.047274 1.507083 11 6 0 -1.457109 0.689254 -0.251968 12 6 0 -1.455211 -0.693666 -0.252055 13 1 0 -2.002412 1.238380 0.530098 14 1 0 -1.303992 1.239532 -1.191648 15 1 0 -1.300261 -1.243523 -1.191659 16 1 0 -1.998581 -1.244478 0.530141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774736 3.8573818 2.4537238 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 125.0008911611 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= 8.795812 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.429076 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071225 Diff=-0.358D+00 RMSDP= 0.244D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025870 Diff=-0.454D-01 RMSDP= 0.254D-03. It= 5 PL= 0.552D-03 DiagD=F ESCF= 3.037719 Diff= 0.118D-01 RMSDP= 0.137D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 3.037607 Diff=-0.112D-03 RMSDP= 0.156D-03. It= 7 PL= 0.590D-04 DiagD=F ESCF= 3.037509 Diff=-0.975D-04 RMSDP= 0.429D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037536 Diff= 0.265D-04 RMSDP= 0.324D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037531 Diff=-0.520D-05 RMSDP= 0.620D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037526 Diff=-0.510D-05 RMSDP= 0.411D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037535 Diff= 0.927D-05 RMSDP= 0.310D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037530 Diff=-0.475D-05 RMSDP= 0.654D-04. 3-point extrapolation. It= 13 PL= 0.265D-05 DiagD=F ESCF= 3.037517 Diff=-0.134D-04 RMSDP= 0.752D-05. It= 14 PL= 0.198D-05 DiagD=F ESCF= 3.037525 Diff= 0.839D-05 RMSDP= 0.549D-05. It= 15 PL= 0.130D-05 DiagD=F ESCF= 3.037524 Diff=-0.113D-05 RMSDP= 0.117D-04. It= 16 PL= 0.689D-06 DiagD=F ESCF= 3.037523 Diff=-0.431D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.454D-06 DiagD=F ESCF= 3.037524 Diff= 0.242D-06 RMSDP= 0.993D-06. It= 18 PL= 0.418D-06 DiagD=F ESCF= 3.037524 Diff= 0.149D-07 RMSDP= 0.683D-06. It= 19 PL= 0.216D-06 DiagD=F ESCF= 3.037524 Diff=-0.232D-07 RMSDP= 0.517D-06. It= 20 PL= 0.152D-06 DiagD=F ESCF= 3.037524 Diff=-0.133D-08 RMSDP= 0.392D-06. 3-point extrapolation. It= 21 PL= 0.124D-06 DiagD=F ESCF= 3.037524 Diff=-0.750D-09 RMSDP= 0.119D-05. It= 22 PL= 0.549D-06 DiagD=F ESCF= 3.037524 Diff=-0.247D-09 RMSDP= 0.439D-06. It= 23 PL= 0.136D-06 DiagD=F ESCF= 3.037524 Diff= 0.488D-09 RMSDP= 0.332D-06. It= 24 PL= 0.984D-07 DiagD=F ESCF= 3.037524 Diff=-0.539D-09 RMSDP= 0.738D-06. It= 25 PL= 0.403D-07 DiagD=F ESCF= 3.037524 Diff=-0.168D-08 RMSDP= 0.721D-07. Energy= 0.111629125124 NIter= 26. Dipole moment= -0.215086 -0.000183 0.049519 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019369 0.000047786 -0.000073718 2 6 0.000007868 0.000008064 0.000080552 3 1 0.000007653 -0.000013954 0.000018482 4 1 0.000011468 -0.000008608 -0.000015970 5 1 -0.000001203 -0.000017363 -0.000011424 6 6 0.000127261 0.000028600 -0.000004906 7 6 -0.000118199 0.000059589 0.000066060 8 1 -0.000018471 -0.000011391 -0.000007184 9 1 0.000002472 0.000001043 -0.000016574 10 1 0.000001562 -0.000016427 -0.000003585 11 6 0.000069210 0.000014211 0.000046300 12 6 -0.000066184 -0.000025657 -0.000064547 13 1 -0.000017101 0.000009752 0.000000791 14 1 -0.000014406 -0.000033731 -0.000024935 15 1 0.000019255 -0.000043875 -0.000002966 16 1 0.000008182 0.000001962 0.000013622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127261 RMS 0.000040173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120256 RMS 0.000022660 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.06253 0.00810 0.01159 0.01695 0.01958 Eigenvalues --- 0.02083 0.02345 0.02433 0.02450 0.02575 Eigenvalues --- 0.02590 0.02710 0.02717 0.02888 0.03103 Eigenvalues --- 0.07482 0.11654 0.13189 0.14368 0.14658 Eigenvalues --- 0.14892 0.15363 0.15568 0.15860 0.15958 Eigenvalues --- 0.16013 0.16632 0.20674 0.31333 0.31712 Eigenvalues --- 0.31846 0.32626 0.32941 0.33131 0.33431 Eigenvalues --- 0.33544 0.33923 0.34034 0.42291 0.49374 Eigenvalues --- 0.51371 0.706191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.11766 -0.00106 0.08516 0.15403 -0.06788 R6 R7 R8 R9 R10 1 -0.01137 -0.01369 0.40949 0.10777 0.08717 R11 R12 R13 R14 R15 1 0.22264 0.08614 -0.10710 -0.00032 0.13797 R16 R17 R18 R19 R20 1 -0.08228 -0.01139 -0.00933 0.39373 0.06684 R21 R22 R23 R24 R25 1 0.09313 0.22212 0.07828 -0.12692 -0.01185 R26 R27 R28 A1 A2 1 -0.01331 -0.00981 -0.01008 -0.00161 0.05836 A3 A4 A5 A6 A7 1 -0.05734 0.05082 0.05643 0.00765 0.05814 A8 A9 A10 A11 A12 1 -0.05896 0.00095 0.05662 0.05108 0.00451 A13 A14 A15 A16 A17 1 0.05960 0.06286 -0.00491 0.05777 0.05862 A18 D1 D2 D3 D4 1 -0.00855 0.10736 -0.21791 0.11713 -0.20814 D5 D6 D7 D8 D9 1 -0.00053 0.00002 0.00372 0.00428 -0.11463 D10 D11 D12 D13 D14 1 0.20281 -0.10931 0.20813 0.28428 0.01121 D15 D16 1 -0.01379 -0.28685 RFO step: Lambda0=3.456877089D-08 Lambda=-2.98348765D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045258 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00006 0.00000 -0.00009 -0.00009 2.61127 R2 2.08216 0.00000 0.00000 -0.00002 -0.00002 2.08214 R3 2.64085 -0.00001 0.00000 0.00000 0.00000 2.64085 R4 5.12441 0.00000 0.00000 -0.00064 -0.00064 5.12377 R5 5.22846 -0.00003 0.00000 -0.00218 -0.00218 5.22628 R6 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 R7 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08014 R8 4.00370 -0.00001 0.00000 0.00046 0.00046 4.00416 R9 4.51661 0.00001 0.00000 0.00093 0.00093 4.51753 R10 4.54028 -0.00001 0.00000 -0.00066 -0.00066 4.53963 R11 4.86720 0.00002 0.00000 0.00091 0.00091 4.86810 R12 4.47533 0.00001 0.00000 0.00069 0.00069 4.47602 R13 2.61120 0.00012 0.00000 0.00014 0.00014 2.61135 R14 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R15 5.12532 -0.00001 0.00000 -0.00108 -0.00108 5.12424 R16 5.22907 -0.00003 0.00000 -0.00240 -0.00240 5.22667 R17 2.07655 0.00000 0.00000 0.00002 0.00002 2.07657 R18 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R19 4.00527 -0.00002 0.00000 -0.00020 -0.00020 4.00507 R20 4.54118 -0.00002 0.00000 -0.00111 -0.00111 4.54007 R21 4.51777 0.00000 0.00000 0.00040 0.00040 4.51817 R22 4.86890 0.00002 0.00000 -0.00011 -0.00011 4.86879 R23 4.47585 0.00001 0.00000 0.00043 0.00043 4.47628 R24 2.61334 0.00006 0.00000 -0.00003 -0.00003 2.61331 R25 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07910 R26 2.07805 -0.00001 0.00000 -0.00004 -0.00004 2.07801 R27 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R28 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 A1 2.08838 -0.00002 0.00000 -0.00008 -0.00008 2.08830 A2 2.11496 0.00001 0.00000 0.00005 0.00005 2.11502 A3 2.06619 0.00002 0.00000 0.00007 0.00007 2.06626 A4 2.09449 -0.00002 0.00000 -0.00007 -0.00007 2.09442 A5 2.11605 -0.00001 0.00000 -0.00001 -0.00001 2.11604 A6 2.00243 0.00002 0.00000 0.00010 0.00010 2.00253 A7 2.11493 0.00002 0.00000 0.00014 0.00014 2.11507 A8 2.06621 0.00001 0.00000 -0.00001 -0.00001 2.06620 A9 2.08839 -0.00002 0.00000 -0.00007 -0.00007 2.08832 A10 2.09455 -0.00001 0.00000 -0.00005 -0.00005 2.09450 A11 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A12 2.00248 0.00001 0.00000 0.00007 0.00007 2.00256 A13 2.09419 -0.00001 0.00000 0.00005 0.00005 2.09424 A14 2.09458 -0.00001 0.00000 -0.00004 -0.00004 2.09454 A15 2.01160 0.00002 0.00000 0.00015 0.00015 2.01175 A16 2.09472 -0.00002 0.00000 -0.00013 -0.00013 2.09459 A17 2.09430 -0.00001 0.00000 0.00000 0.00000 2.09429 A18 2.01168 0.00002 0.00000 0.00014 0.00014 2.01182 D1 0.01092 0.00000 0.00000 0.00007 0.00007 0.01099 D2 -2.71618 0.00001 0.00000 -0.00003 -0.00003 -2.71621 D3 -2.95100 0.00000 0.00000 -0.00022 -0.00022 -2.95122 D4 0.60509 0.00000 0.00000 -0.00032 -0.00032 0.60477 D5 -0.00009 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D6 2.96408 0.00000 0.00000 0.00025 0.00025 2.96433 D7 -2.96423 -0.00001 0.00000 -0.00034 -0.00034 -2.96457 D8 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D9 2.95091 0.00000 0.00000 0.00003 0.00003 2.95094 D10 -0.60466 0.00000 0.00000 0.00024 0.00024 -0.60442 D11 -0.01103 -0.00001 0.00000 -0.00030 -0.00030 -0.01133 D12 2.71658 -0.00001 0.00000 -0.00008 -0.00008 2.71650 D13 2.69600 -0.00001 0.00000 0.00020 0.00020 2.69620 D14 -0.00048 0.00001 0.00000 0.00015 0.00015 -0.00033 D15 0.00036 -0.00001 0.00000 -0.00026 -0.00026 0.00010 D16 -2.69612 0.00001 0.00000 -0.00031 -0.00031 -2.69643 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.318880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3975 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7117 -DE/DX = 0.0 ! ! R5 R(1,14) 2.7668 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1187 -DE/DX = 0.0 ! ! R9 R(2,13) 2.3901 -DE/DX = 0.0 ! ! R10 R(2,14) 2.4026 -DE/DX = 0.0 ! ! R11 R(4,11) 2.5756 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3682 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R14 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(6,12) 2.7122 -DE/DX = 0.0 ! ! R16 R(6,15) 2.7671 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R18 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R19 R(7,12) 2.1195 -DE/DX = 0.0 ! ! R20 R(7,15) 2.4031 -DE/DX = 0.0 ! ! R21 R(7,16) 2.3907 -DE/DX = 0.0 ! ! R22 R(9,12) 2.5765 -DE/DX = 0.0 ! ! R23 R(10,12) 2.3685 -DE/DX = 0.0 ! ! R24 R(11,12) 1.3829 -DE/DX = 0.0001 ! ! R25 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,14) 1.0997 -DE/DX = 0.0 ! ! R27 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R28 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6555 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.1783 -DE/DX = 0.0 ! ! A3 A(3,1,6) 118.3838 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0053 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.2406 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.7307 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1766 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.3851 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6561 -DE/DX = 0.0 ! ! A10 A(6,7,9) 120.0092 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.2438 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.7338 -DE/DX = 0.0 ! ! A13 A(12,11,13) 119.9882 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0108 -DE/DX = 0.0 ! ! A15 A(13,11,14) 115.2561 -DE/DX = 0.0 ! ! A16 A(11,12,15) 120.0185 -DE/DX = 0.0 ! ! A17 A(11,12,16) 119.9945 -DE/DX = 0.0 ! ! A18 A(15,12,16) 115.2606 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.6256 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -155.6256 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -169.0798 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 34.6689 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 169.829 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -169.8377 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0038 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 169.0746 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) -34.6447 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.6322 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 155.6486 -DE/DX = 0.0 ! ! D13 D(13,11,12,15) 154.4694 -DE/DX = 0.0 ! ! D14 D(13,11,12,16) -0.0277 -DE/DX = 0.0 ! ! D15 D(14,11,12,15) 0.0206 -DE/DX = 0.0 ! ! D16 D(14,11,12,16) -154.4764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005203 -0.005921 -0.017309 2 6 0 -0.015758 0.036147 1.363881 3 1 0 0.956322 -0.037528 -0.554435 4 1 0 0.931616 0.048344 1.920549 5 1 0 -0.883441 -0.321220 1.939316 6 6 0 -1.172470 0.204039 -0.756458 7 6 0 -2.378056 0.460955 -0.132039 8 1 0 -1.085965 0.329886 -1.847651 9 1 0 -3.241422 0.798937 -0.721844 10 1 0 -2.633003 -0.006344 0.831450 11 6 0 -0.700643 2.021407 1.643935 12 6 0 -1.855854 2.229566 0.912751 13 1 0 -0.759975 1.851161 2.729301 14 1 0 0.258039 2.421757 1.283525 15 1 0 -1.816150 2.795172 -0.029438 16 1 0 -2.834002 2.224437 1.416413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 H 1.101832 2.151813 0.000000 4 H 2.153106 1.098884 2.476597 0.000000 5 H 2.167740 1.100778 3.111913 1.852393 0.000000 6 C 1.397475 2.421158 2.151957 3.408487 2.761636 7 C 2.421068 2.828196 3.397790 3.916286 2.671364 8 H 2.151967 3.397875 2.445063 4.283600 3.847866 9 H 3.408413 3.916249 4.283544 4.995986 3.727814 10 H 2.761472 2.671191 3.847714 3.727685 2.094632 11 C 2.711721 2.118668 3.437671 2.575609 2.368242 12 C 3.047511 2.898372 3.898805 3.680132 2.916493 13 H 3.400338 2.390085 4.158815 2.601097 2.314857 14 H 2.766783 2.402614 3.148616 2.548057 3.042526 15 H 3.335536 3.577006 3.998301 4.347152 3.802347 16 H 3.877133 3.568456 4.833972 4.378289 3.249383 6 7 8 9 10 6 C 0.000000 7 C 1.381790 0.000000 8 H 1.101826 2.151744 0.000000 9 H 2.153060 1.098864 2.476579 0.000000 10 H 2.167688 1.100763 3.111906 1.852397 0.000000 11 C 3.047514 2.898760 3.898832 3.680612 2.916492 12 C 2.712201 2.119496 3.438216 2.576508 2.368516 13 H 3.877329 3.569051 4.834153 4.378945 3.249677 14 H 3.335591 3.577369 3.998317 4.347560 3.802391 15 H 2.767103 2.403089 3.149080 2.548682 3.042511 16 H 3.400599 2.390703 4.159215 2.601957 2.314945 11 12 13 14 15 11 C 0.000000 12 C 1.382922 0.000000 13 H 1.100237 2.154993 0.000000 14 H 1.099658 2.154752 1.858009 0.000000 15 H 2.154819 1.099639 3.101178 2.483057 0.000000 16 H 2.155043 1.100216 2.482861 3.101180 1.858022 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 1.254370 0.700722 -0.286355 2 6 0 0.381100 1.414594 0.511988 3 1 0 1.841705 1.225543 -1.056831 4 1 0 0.267523 2.498316 0.369889 5 1 0 0.087377 1.047355 1.507264 6 6 0 1.256771 -0.696751 -0.286405 7 6 0 0.386063 -1.413598 0.511932 8 1 0 1.845845 -1.219516 -1.056943 9 1 0 0.276061 -2.497663 0.369789 10 1 0 0.090835 -1.047274 1.507083 11 6 0 -1.457109 0.689254 -0.251968 12 6 0 -1.455211 -0.693666 -0.252055 13 1 0 -2.002412 1.238380 0.530098 14 1 0 -1.303992 1.239532 -1.191648 15 1 0 -1.300261 -1.243523 -1.191659 16 1 0 -1.998581 -1.244478 0.530141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774736 3.8573818 2.4537238 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36485 -1.17080 -1.10545 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68407 -0.61839 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46893 -0.45569 -0.43857 -0.42471 Alpha occ. eigenvalues -- -0.32502 -0.32397 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19152 0.20520 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169067 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878541 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897641 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890097 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165020 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169185 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897629 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895424 0.000000 0.000000 0.000000 14 H 0.000000 0.892032 0.000000 0.000000 15 H 0.000000 0.000000 0.892008 0.000000 16 H 0.000000 0.000000 0.000000 0.895416 Mulliken atomic charges: 1 1 C -0.165111 2 C -0.169067 3 H 0.121459 4 H 0.102359 5 H 0.109903 6 C -0.165020 7 C -0.169185 8 H 0.121460 9 H 0.102371 10 H 0.109912 11 C -0.212061 12 C -0.212140 13 H 0.104576 14 H 0.107968 15 H 0.107992 16 H 0.104584 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043652 2 C 0.043195 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.043560 7 C 0.043098 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000483 12 C 0.000437 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,4,D3,0 C,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 C,2,B10,1,A9,6,D8,0 C,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,11,B13,2,A12,1,D11,0 H,12,B14,11,A13,2,D12,0 H,12,B15,11,A14,2,D13,0 Variables: B1=1.38187008 B2=1.10183155 B3=1.09888361 B4=1.1007778 B5=1.39747541 B6=1.3817899 B7=1.10182616 B8=1.09886433 B9=1.10076259 B10=2.11866846 B11=1.38292202 B12=1.10023739 B13=1.09965777 B14=1.09963942 B15=1.10021618 A1=119.65548169 A2=120.00527307 A3=121.24062472 A4=121.17833549 A5=121.17656843 A6=118.38512962 A7=120.00915661 A8=121.24381702 A9=99.38772082 A10=109.94925925 A11=90.16256654 A12=90.91675303 A13=120.01851287 A14=119.99449463 D1=0.62562666 D2=-155.62563432 D3=-169.07981333 D4=-0.00497591 D5=169.82898972 D6=169.07455537 D7=-34.64467967 D8=-59.74322297 D9=51.82844024 D10=174.02058567 D11=-70.71691713 D12=-103.23563452 D13=102.26729359 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|23-Mar-2011|0||# opt=(ts,modred undant) am1 geom=connectivity||Title Card Required||0,1|C,-0.00520281, -0.0059211392,-0.0173086859|C,-0.0157577338,0.0361474097,1.3638805633| H,0.9563215333,-0.0375281473,-0.5544350212|H,0.9316157929,0.0483444327 ,1.9205490747|H,-0.8834409087,-0.3212202201,1.9393160872|C,-1.17246975 56,0.2040385375,-0.7564584281|C,-2.3780558766,0.460954957,-0.132039196 2|H,-1.0859646861,0.329885665,-1.8476505514|H,-3.2414219835,0.79893730 85,-0.7218439956|H,-2.6330034571,-0.0063444013,0.8314499394|C,-0.70064 32036,2.0214074248,1.6439352152|C,-1.8558542097,2.2295659452,0.9127506 445|H,-0.7599746305,1.8511612113,2.7293007384|H,0.2580392158,2.4217571 701,1.2835252995|H,-1.8161502173,2.7951722772,-0.029438251|H,-2.834002 3714,2.2244372706,1.416412756||Version=IA32W-G03RevE.01|State=1-A|HF=0 .1116291|RMSD=0.000e+000|RMSF=4.017e-005|Thermal=0.|Dipole=-0.0775149, 0.1308619,0.1599404|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 00:32:16 2011.