Entering Link 1 = C:\G09W\l1.exe PID= 2064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.14931 -0.60388 0.00018 C 2.00341 -0.15021 -0.00018 C 1.1329 2.25792 -0.00018 C -0.58985 0.88967 0.00091 H -0.5226 -1.15058 -0.90302 H -0.52263 -1.15157 0.90277 H -1.30475 1.01058 -0.90132 H -1.30316 1.01017 0.90446 H 0.75181 3.31217 -0.00015 H 2.38448 -1.20447 -0.00018 C 2.50202 0.58173 1.24279 H 3.08535 0.18079 2.04521 C 1.98483 2.01417 1.24247 H 2.17702 2.69607 2.04432 H 2.35289 0.3629 -0.87166 H 1.72926 2.08671 -0.87193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5572 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1575 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1575 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.5337 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.2599 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 115.2902 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.9825 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.9875 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 97.9727 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 114.7361 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 114.7477 calculate D2E/DX2 analytically ! ! A10 A(10,2,11) 109.8744 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 109.8745 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 109.0639 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.5837 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 109.717 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 109.7143 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 109.8724 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 109.8752 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 109.0672 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.0231 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 105.9364 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 105.9366 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 114.7272 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 114.7222 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 102.5321 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 127.5283 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 109.8743 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 122.5297 calculate D2E/DX2 analytically ! ! A28 A(3,13,11) 109.8738 calculate D2E/DX2 analytically ! ! A29 A(3,13,14) 127.4912 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 122.5652 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 63.7099 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -63.7608 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -63.1162 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -179.3785 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 53.1508 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 63.0451 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,11) -53.2173 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 179.312 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0343 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 125.8203 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -125.7455 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -119.5454 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 6.2406 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 114.6747 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6497 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -114.5643 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -6.1301 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 106.2174 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -70.822 calculate D2E/DX2 analytically ! ! D21 D(10,2,11,12) -2.9863 calculate D2E/DX2 analytically ! ! D22 D(10,2,11,13) 179.9743 calculate D2E/DX2 analytically ! ! D23 D(15,2,11,12) -123.4765 calculate D2E/DX2 analytically ! ! D24 D(15,2,11,13) 59.4841 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 179.9707 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 59.1495 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -59.2116 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) -59.9328 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) 179.246 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) 60.8848 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 59.8724 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -60.9488 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -179.31 calculate D2E/DX2 analytically ! ! D34 D(4,3,13,11) 60.6644 calculate D2E/DX2 analytically ! ! D35 D(4,3,13,14) -116.3298 calculate D2E/DX2 analytically ! ! D36 D(9,3,13,11) 179.973 calculate D2E/DX2 analytically ! ! D37 D(9,3,13,14) 2.9788 calculate D2E/DX2 analytically ! ! D38 D(16,3,13,11) -59.5352 calculate D2E/DX2 analytically ! ! D39 D(16,3,13,14) 123.4706 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,3) 0.0447 calculate D2E/DX2 analytically ! ! D41 D(2,11,13,14) 177.215 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,3) -177.1706 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -0.149307 -0.603884 0.000182 2 6 0 2.003409 -0.150214 -0.000182 3 6 0 1.132903 2.257917 -0.000182 4 6 0 -0.589853 0.889665 0.000913 5 1 0 -0.522599 -1.150581 -0.903021 6 1 0 -0.522631 -1.151568 0.902769 7 1 0 -1.304752 1.010580 -0.901321 8 1 0 -1.303156 1.010167 0.904460 9 1 0 0.751815 3.312172 -0.000150 10 1 0 2.384485 -1.204465 -0.000180 11 6 0 2.502025 0.581731 1.242793 12 1 0 3.085354 0.180795 2.045213 13 6 0 1.984834 2.014173 1.242466 14 1 0 2.177021 2.696074 2.044323 15 1 0 2.352891 0.362904 -0.871659 16 1 0 1.729263 2.086706 -0.871928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 3.135915 2.560640 0.000000 4 C 1.557168 2.793986 2.200000 0.000000 5 H 1.119821 2.862965 3.895338 2.232538 0.000000 6 H 1.119818 2.863373 3.896241 2.232598 1.805790 7 H 2.180425 3.619865 2.882718 1.157466 2.298344 8 H 2.180424 3.619147 2.882644 1.157461 2.923198 9 H 4.018397 3.681658 1.121018 2.769226 4.728157 10 H 2.603996 1.121010 3.681650 3.637591 3.044530 11 C 3.159007 1.526220 2.495813 3.346162 4.093137 12 H 3.906521 2.337480 3.508581 4.264834 4.845820 13 C 3.598895 2.495815 1.526228 3.071642 4.572308 14 H 4.525488 3.508775 2.337128 3.885129 5.547210 15 H 2.820599 1.070000 2.416385 3.114258 3.249625 16 H 3.395419 2.416383 1.070000 2.751918 3.943586 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.729106 3.215416 3.215656 0.000000 10 H 3.044574 4.396470 4.395641 4.802668 0.000000 11 C 3.502639 4.390067 3.844142 3.473248 2.179287 12 H 4.012222 5.351975 4.609576 4.408450 2.567839 13 C 4.052738 4.052702 3.454439 2.179273 3.473258 14 H 4.836902 4.862145 4.031526 2.567228 4.408769 15 H 3.702815 3.714662 4.115850 3.467154 1.793633 16 H 4.325157 3.219341 3.675602 1.793647 3.467141 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.522950 2.284036 0.000000 14 H 2.284409 2.674266 1.070000 0.000000 15 H 2.130970 3.012940 2.707708 3.738658 0.000000 16 H 2.708165 3.739143 2.131019 3.012696 1.833141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.808192 -0.595622 -0.201035 2 6 0 -0.148493 -1.243107 0.568478 3 6 0 -0.607535 1.275244 0.504719 4 6 0 1.443032 0.918110 -0.207764 5 1 0 2.680230 -0.813494 0.466857 6 1 0 2.067112 -0.969007 -1.224527 7 1 0 2.268434 1.446884 0.407734 8 1 0 1.653728 1.291083 -1.283038 9 1 0 -0.808518 2.377745 0.476780 10 1 0 0.052487 -2.345600 0.596382 11 6 0 -1.326539 -0.953732 -0.357707 12 1 0 -1.876706 -1.654056 -0.950802 13 6 0 -1.599981 0.544002 -0.395118 14 1 0 -2.356602 0.975984 -1.016259 15 1 0 -0.382060 -0.890937 1.551495 16 1 0 -0.710161 0.912028 1.505939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510173 2.9250292 2.1099440 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8242490532 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.273953262307 A.U. after 14 cycles Convg = 0.9521D-08 -V/T = 1.0131 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.64D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.94D-03 Max=3.71D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.98D-04 Max=8.92D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.26D-04 Max=9.40D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.78D-05 Max=1.08D-04 LinEq1: Iter= 5 NonCon= 17 RMS=2.59D-06 Max=1.83D-05 LinEq1: Iter= 6 NonCon= 0 RMS=4.19D-07 Max=4.27D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.26783 -1.11544 -1.03189 -0.88639 -0.79287 Alpha occ. eigenvalues -- -0.70104 -0.58828 -0.54235 -0.51198 -0.48487 Alpha occ. eigenvalues -- -0.46138 -0.45261 -0.44994 -0.41870 -0.40839 Alpha occ. eigenvalues -- -0.33250 -0.31370 Alpha virt. eigenvalues -- 0.00515 0.02274 0.07472 0.15018 0.15183 Alpha virt. eigenvalues -- 0.16097 0.16470 0.16962 0.17179 0.17706 Alpha virt. eigenvalues -- 0.17883 0.18208 0.18512 0.19253 0.19398 Alpha virt. eigenvalues -- 0.19603 0.21612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173938 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.131983 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166294 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.911117 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909955 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.928699 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.926865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.935163 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.182318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857613 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.189911 0.000000 0.000000 0.000000 14 H 0.000000 0.857971 0.000000 0.000000 15 H 0.000000 0.000000 0.895902 0.000000 16 H 0.000000 0.000000 0.000000 0.900802 Mulliken atomic charges: 1 1 C -0.173938 2 C -0.131983 3 C -0.107328 4 C -0.166294 5 H 0.088883 6 H 0.090045 7 H 0.071301 8 H 0.073135 9 H 0.075859 10 H 0.064837 11 C -0.182318 12 H 0.142387 13 C -0.189911 14 H 0.142029 15 H 0.104098 16 H 0.099198 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004990 2 C 0.036952 3 C 0.067729 4 C -0.021858 11 C -0.039931 13 C -0.047882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.173938 2 C -0.131983 3 C -0.107328 4 C -0.166294 5 H 0.088883 6 H 0.090045 7 H 0.071301 8 H 0.073135 9 H 0.075859 10 H 0.064837 11 C -0.182318 12 H 0.142387 13 C -0.189911 14 H 0.142029 15 H 0.104098 16 H 0.099198 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004990 2 C 0.036952 3 C 0.067729 4 C -0.021858 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.039931 12 H 0.000000 13 C -0.047882 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0920 Y= -0.0171 Z= 0.0396 Tot= 0.1016 N-N= 1.368242490532D+02 E-N=-2.306710670378D+02 KE=-2.090920083383D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.835 -2.736 57.605 -4.236 0.069 29.014 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023808348 0.092303287 0.000770527 2 6 0.000260254 -0.039693019 0.085210120 3 6 -0.015733866 0.001708675 0.084708297 4 6 0.007406985 -0.049072510 -0.000072461 5 1 0.024518765 0.006725299 0.003643557 6 1 0.024123418 0.006736747 -0.003829786 7 1 0.034230487 0.014922932 0.014123091 8 1 0.034128899 0.014816206 -0.014387423 9 1 -0.011052774 -0.015619398 0.000065669 10 1 -0.010788711 0.005598031 -0.000206771 11 6 -0.098474970 0.122577193 -0.063951537 12 1 0.002567213 -0.006990217 0.004082972 13 6 0.004444255 -0.155955827 -0.063757937 14 1 -0.002234596 0.006944426 0.004167295 15 1 -0.013599563 0.006965818 -0.025279338 16 1 -0.003604144 -0.011967643 -0.025286276 ------------------------------------------------------------------- Cartesian Forces: Max 0.155955827 RMS 0.043742516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.133524031 RMS 0.025854927 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05403 -0.00769 0.00103 0.00768 0.01089 Eigenvalues --- 0.01289 0.01484 0.02024 0.02615 0.02865 Eigenvalues --- 0.03088 0.03277 0.03507 0.03816 0.03957 Eigenvalues --- 0.04369 0.04391 0.05158 0.05587 0.05676 Eigenvalues --- 0.06789 0.06952 0.07481 0.08510 0.08957 Eigenvalues --- 0.09724 0.15908 0.18227 0.22200 0.25759 Eigenvalues --- 0.26569 0.27826 0.30511 0.30847 0.32265 Eigenvalues --- 0.32787 0.34776 0.39265 0.40233 0.40781 Eigenvalues --- 0.40920 0.44671 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R10 R6 1 0.67028 0.61734 -0.15084 -0.12831 -0.12450 R15 D39 D23 D15 A7 1 0.11382 0.08987 -0.08930 0.07507 -0.07458 RFO step: Lambda0=5.929974149D-02 Lambda=-1.55905590D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03485444 RMS(Int)= 0.00166637 Iteration 2 RMS(Cart)= 0.00224337 RMS(Int)= 0.00055461 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00055461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.08521 0.00000 -0.04122 -0.04118 4.11622 R2 2.94262 -0.06620 0.00000 -0.08214 -0.08263 2.85999 R3 2.11616 -0.01440 0.00000 -0.00647 -0.00647 2.10968 R4 2.11615 -0.01442 0.00000 -0.00615 -0.00615 2.11000 R5 2.11840 -0.00893 0.00000 -0.00341 -0.00341 2.11500 R6 2.88414 -0.07205 0.00000 -0.06348 -0.06345 2.82069 R7 2.02201 0.01949 0.00000 0.00982 0.00982 2.03182 R8 4.15740 -0.08396 0.00000 0.21361 0.21335 4.37074 R9 2.11842 -0.01093 0.00000 -0.00841 -0.00841 2.11001 R10 2.88415 -0.06688 0.00000 -0.07857 -0.07826 2.80590 R11 2.02201 0.02051 0.00000 0.00886 0.00886 2.03087 R12 2.18729 -0.03059 0.00000 -0.02074 -0.02074 2.16656 R13 2.18729 -0.03072 0.00000 -0.01960 -0.01960 2.16768 R14 2.02201 0.00708 0.00000 0.00788 0.00788 2.02989 R15 2.87796 -0.13352 0.00000 -0.05057 -0.05009 2.82787 R16 2.02201 0.00715 0.00000 0.00839 0.00839 2.03040 A1 1.64992 0.01560 0.00000 0.02828 0.02818 1.67810 A2 2.01166 -0.01397 0.00000 -0.03664 -0.03730 1.97436 A3 2.01219 -0.01375 0.00000 -0.03057 -0.03071 1.98148 A4 1.95446 0.00767 0.00000 0.01545 0.01626 1.97072 A5 1.95455 -0.00693 0.00000 0.00800 0.00816 1.96271 A6 1.87569 0.01125 0.00000 0.01752 0.01629 1.89198 A7 1.70995 0.00544 0.00000 -0.00582 -0.00612 1.70383 A8 2.00252 -0.03119 0.00000 -0.01788 -0.01723 1.98529 A9 2.00272 -0.00953 0.00000 -0.03212 -0.03191 1.97082 A10 1.91767 0.01578 0.00000 0.01669 0.01658 1.93425 A11 1.91767 -0.00034 0.00000 0.00080 0.00017 1.91784 A12 1.90352 0.02029 0.00000 0.03620 0.03535 1.93887 A13 1.89514 -0.00602 0.00000 -0.00858 -0.00803 1.88711 A14 1.91492 -0.02617 0.00000 -0.05315 -0.05317 1.86176 A15 1.91488 -0.00343 0.00000 -0.03597 -0.03537 1.87951 A16 1.91763 0.02007 0.00000 0.04118 0.04031 1.95794 A17 1.91768 0.00176 0.00000 0.01790 0.01634 1.93403 A18 1.90358 0.01358 0.00000 0.03800 0.03597 1.93955 A19 1.95517 -0.00607 0.00000 -0.01718 -0.01772 1.93745 A20 1.84894 0.02050 0.00000 0.03949 0.03934 1.88828 A21 1.84894 0.00807 0.00000 0.02754 0.02702 1.87596 A22 2.00237 -0.01417 0.00000 -0.02981 -0.02926 1.97311 A23 2.00228 -0.01323 0.00000 -0.03605 -0.03599 1.96629 A24 1.78952 0.00970 0.00000 0.02792 0.02634 1.81586 A25 2.22579 -0.01397 0.00000 -0.01350 -0.01372 2.21207 A26 1.91767 0.01949 0.00000 0.02589 0.02629 1.94396 A27 2.13855 -0.00548 0.00000 -0.01282 -0.01301 2.12554 A28 1.91766 0.02342 0.00000 0.02128 0.02195 1.93961 A29 2.22514 -0.01614 0.00000 -0.00717 -0.00752 2.21762 A30 2.13917 -0.00728 0.00000 -0.01439 -0.01472 2.12445 D1 3.14111 -0.00716 0.00000 0.01067 0.01041 -3.13167 D2 1.11195 -0.01676 0.00000 0.00146 0.00118 1.11313 D3 -1.11284 -0.00803 0.00000 -0.00411 -0.00449 -1.11732 D4 -1.10158 0.00599 0.00000 0.03256 0.03205 -1.06954 D5 -3.13075 -0.00361 0.00000 0.02335 0.02282 -3.10793 D6 0.92766 0.00511 0.00000 0.01777 0.01715 0.94481 D7 1.10034 -0.00354 0.00000 -0.00463 -0.00429 1.09605 D8 -0.92882 -0.01314 0.00000 -0.01384 -0.01352 -0.94234 D9 3.12959 -0.00441 0.00000 -0.01942 -0.01919 3.11040 D10 0.00060 -0.00087 0.00000 -0.01268 -0.01311 -0.01251 D11 2.19598 -0.00814 0.00000 -0.03337 -0.03401 2.16197 D12 -2.19467 0.01398 0.00000 0.02425 0.02462 -2.17005 D13 -2.08646 0.00444 0.00000 0.00919 0.00893 -2.07753 D14 0.10892 -0.00282 0.00000 -0.01150 -0.01197 0.09695 D15 2.00145 0.01929 0.00000 0.04612 0.04667 2.04812 D16 2.08828 -0.01061 0.00000 -0.03010 -0.03047 2.05781 D17 -1.99952 -0.01788 0.00000 -0.05079 -0.05137 -2.05090 D18 -0.10699 0.00424 0.00000 0.00683 0.00726 -0.09973 D19 1.85384 0.00810 0.00000 -0.02570 -0.02580 1.82804 D20 -1.23608 0.00724 0.00000 -0.01617 -0.01662 -1.25270 D21 -0.05212 0.00868 0.00000 -0.01909 -0.01889 -0.07101 D22 3.14114 0.00782 0.00000 -0.00956 -0.00971 3.13144 D23 -2.15507 -0.01323 0.00000 -0.05287 -0.05326 -2.20833 D24 1.03819 -0.01409 0.00000 -0.04333 -0.04408 0.99412 D25 3.14108 0.00735 0.00000 0.01445 0.01441 -3.12769 D26 1.03235 -0.00462 0.00000 -0.00247 -0.00252 1.02983 D27 -1.03344 0.00349 0.00000 0.01083 0.01067 -1.02277 D28 -1.04602 0.01252 0.00000 0.02770 0.02745 -1.01857 D29 3.12843 0.00056 0.00000 0.01078 0.01052 3.13895 D30 1.06264 0.00866 0.00000 0.02408 0.02371 1.08635 D31 1.04497 0.01091 0.00000 0.01931 0.01985 1.06482 D32 -1.06376 -0.00105 0.00000 0.00239 0.00292 -1.06084 D33 -3.12955 0.00705 0.00000 0.01569 0.01611 -3.11344 D34 1.05879 0.00226 0.00000 -0.01629 -0.01591 1.04289 D35 -2.03034 0.00239 0.00000 -0.00992 -0.00979 -2.04012 D36 3.14112 -0.00893 0.00000 -0.03426 -0.03502 3.10611 D37 0.05199 -0.00879 0.00000 -0.02790 -0.02889 0.02310 D38 -1.03909 0.01402 0.00000 0.03668 0.03797 -1.00111 D39 2.15497 0.01415 0.00000 0.04305 0.04409 2.19906 D40 0.00078 0.00382 0.00000 -0.02029 -0.02027 -0.01949 D41 3.09299 0.00331 0.00000 -0.02610 -0.02584 3.06715 D42 -3.09221 0.00336 0.00000 -0.01122 -0.01150 -3.10371 D43 0.00000 0.00285 0.00000 -0.01703 -0.01707 -0.01708 Item Value Threshold Converged? Maximum Force 0.133524 0.000450 NO RMS Force 0.025855 0.000300 NO Maximum Displacement 0.122281 0.001800 NO RMS Displacement 0.035706 0.001200 NO Predicted change in Energy=-2.480059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141654 -0.591290 0.016135 2 6 0 1.989903 -0.143125 0.001500 3 6 0 1.186605 2.304458 0.004091 4 6 0 -0.609962 0.847805 0.001753 5 1 0 -0.475015 -1.165861 -0.881126 6 1 0 -0.475676 -1.139372 0.929782 7 1 0 -1.301988 0.989981 -0.901205 8 1 0 -1.299381 0.994951 0.906663 9 1 0 0.788073 3.347472 0.007977 10 1 0 2.363425 -1.198163 0.000898 11 6 0 2.459379 0.585314 1.216800 12 1 0 3.020646 0.174570 2.035402 13 6 0 1.978362 2.002325 1.223319 14 1 0 2.163183 2.657849 2.054313 15 1 0 2.306395 0.357376 -0.895927 16 1 0 1.759406 2.117880 -0.885877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.178210 0.000000 3 C 3.185871 2.576034 0.000000 4 C 1.513444 2.782308 2.312898 0.000000 5 H 1.116396 2.810843 3.948127 2.202848 0.000000 6 H 1.116564 2.816610 3.934469 2.197303 1.811102 7 H 2.165249 3.596574 2.956434 1.146493 2.309100 8 H 2.156277 3.596377 2.951199 1.147089 2.923163 9 H 4.047012 3.691707 1.116567 2.864067 4.770333 10 H 2.577586 1.119207 3.695033 3.609295 2.972499 11 C 3.096993 1.492644 2.458877 3.311510 4.009810 12 H 3.829376 2.302199 3.467903 4.215482 4.745792 13 C 3.560702 2.468993 1.484816 3.086189 4.526052 14 H 4.474745 3.476998 2.298260 3.896100 5.495239 15 H 2.779346 1.075195 2.419729 3.090548 3.171232 16 H 3.430344 2.439817 1.074689 2.831057 3.971853 6 7 8 9 10 6 H 0.000000 7 H 2.927361 0.000000 8 H 2.287872 1.807877 0.000000 9 H 4.751690 3.279136 3.271004 0.000000 10 H 2.987771 4.363142 4.364208 4.810882 0.000000 11 C 3.416353 4.335618 3.793714 3.447323 2.160652 12 H 3.895267 5.289018 4.539792 4.377458 2.540776 13 C 3.997340 4.037218 3.443643 2.168701 3.447566 14 H 4.758890 4.850183 4.008950 2.560078 4.373264 15 H 3.648751 3.663419 4.081354 3.473186 1.796454 16 H 4.347632 3.262595 3.718919 1.803985 3.485305 11 12 13 14 15 11 C 0.000000 12 H 1.074169 0.000000 13 C 1.496443 2.255332 0.000000 14 H 2.254897 2.627218 1.074440 0.000000 15 H 2.130487 3.022625 2.702714 3.743875 0.000000 16 H 2.694434 3.728412 2.123677 3.016508 1.843549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.811792 -0.527856 -0.186994 2 6 0 -0.104689 -1.232811 0.571123 3 6 0 -0.730008 1.265204 0.501456 4 6 0 1.446119 0.940540 -0.211679 5 1 0 2.663805 -0.752155 0.498647 6 1 0 2.062276 -0.922094 -1.201168 7 1 0 2.214986 1.511493 0.418640 8 1 0 1.622944 1.321851 -1.278989 9 1 0 -0.952810 2.358128 0.450487 10 1 0 0.143075 -2.323567 0.609721 11 6 0 -1.247276 -0.980656 -0.355645 12 1 0 -1.746628 -1.704938 -0.972007 13 6 0 -1.598280 0.473167 -0.405992 14 1 0 -2.352696 0.849458 -1.072086 15 1 0 -0.322018 -0.871936 1.560355 16 1 0 -0.798890 0.908233 1.512783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035907 2.9383282 2.1319275 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.3061618577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.249065752435 A.U. after 14 cycles Convg = 0.5911D-08 -V/T = 1.0119 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016089701 0.080770290 -0.000633957 2 6 0.004860702 -0.038486386 0.073001310 3 6 -0.010032908 0.005511288 0.072862172 4 6 0.002417752 -0.046190831 0.000564901 5 1 0.023358128 0.005543443 0.002235479 6 1 0.023189921 0.004864825 -0.002660394 7 1 0.031038745 0.014853346 0.010664413 8 1 0.030577145 0.015561958 -0.011250713 9 1 -0.010439495 -0.013517068 -0.000210182 10 1 -0.009861315 0.004264819 -0.000417852 11 6 -0.079096646 0.102028893 -0.053626277 12 1 0.001051771 -0.006935362 0.004344424 13 6 0.002684282 -0.127734337 -0.055624698 14 1 -0.003287355 0.005992207 0.004583596 15 1 -0.015635347 0.005514862 -0.021592188 16 1 -0.006915081 -0.012041946 -0.022240033 ------------------------------------------------------------------- Cartesian Forces: Max 0.127734337 RMS 0.037047032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106076347 RMS 0.021809937 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06722 -0.00540 0.00102 0.00767 0.01088 Eigenvalues --- 0.01290 0.01486 0.02023 0.02615 0.02864 Eigenvalues --- 0.03090 0.03284 0.03505 0.03810 0.03961 Eigenvalues --- 0.04366 0.04413 0.05160 0.05615 0.05671 Eigenvalues --- 0.06783 0.06944 0.07446 0.08534 0.08955 Eigenvalues --- 0.09727 0.15912 0.18475 0.22178 0.25759 Eigenvalues --- 0.26547 0.27815 0.30518 0.30847 0.32263 Eigenvalues --- 0.32785 0.34777 0.39324 0.40232 0.40793 Eigenvalues --- 0.40919 0.44898 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R10 R15 1 0.70684 0.55477 -0.15107 -0.13142 0.12656 R6 D23 D39 D17 D15 1 -0.12378 -0.10038 0.09959 -0.08531 0.08504 RFO step: Lambda0=3.893426774D-02 Lambda=-1.30007842D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.04061771 RMS(Int)= 0.00115016 Iteration 2 RMS(Cart)= 0.00111159 RMS(Int)= 0.00063665 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00063665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11622 -0.07368 0.00000 -0.09567 -0.09562 4.02060 R2 2.85999 -0.05487 0.00000 -0.07283 -0.07330 2.78669 R3 2.10968 -0.01162 0.00000 -0.00585 -0.00585 2.10383 R4 2.11000 -0.01150 0.00000 -0.00551 -0.00551 2.10449 R5 2.11500 -0.00731 0.00000 -0.00255 -0.00255 2.11245 R6 2.82069 -0.05877 0.00000 -0.05509 -0.05511 2.76558 R7 2.03182 0.01599 0.00000 0.00940 0.00940 2.04123 R8 4.37074 -0.07100 0.00000 0.20067 0.20041 4.57116 R9 2.11001 -0.00890 0.00000 -0.00820 -0.00820 2.10181 R10 2.80590 -0.05391 0.00000 -0.07041 -0.07003 2.73587 R11 2.03087 0.01682 0.00000 0.00818 0.00818 2.03905 R12 2.16656 -0.02529 0.00000 -0.02050 -0.02050 2.14605 R13 2.16768 -0.02526 0.00000 -0.01915 -0.01915 2.14853 R14 2.02989 0.00651 0.00000 0.00778 0.00778 2.03766 R15 2.82787 -0.10608 0.00000 -0.03935 -0.03889 2.78898 R16 2.03040 0.00664 0.00000 0.00848 0.00848 2.03888 A1 1.67810 0.01551 0.00000 0.03610 0.03601 1.71411 A2 1.97436 -0.01470 0.00000 -0.04232 -0.04316 1.93121 A3 1.98148 -0.01404 0.00000 -0.03472 -0.03493 1.94655 A4 1.97072 0.00800 0.00000 0.01510 0.01604 1.98676 A5 1.96271 -0.00532 0.00000 0.00873 0.00903 1.97174 A6 1.89198 0.00992 0.00000 0.01693 0.01539 1.90737 A7 1.70383 0.00468 0.00000 -0.00112 -0.00141 1.70242 A8 1.98529 -0.02773 0.00000 -0.01637 -0.01564 1.96965 A9 1.97082 -0.00959 0.00000 -0.03435 -0.03419 1.93663 A10 1.93425 0.01458 0.00000 0.01402 0.01394 1.94819 A11 1.91784 -0.00036 0.00000 -0.00116 -0.00167 1.91618 A12 1.93887 0.01779 0.00000 0.03512 0.03423 1.97311 A13 1.88711 -0.00477 0.00000 -0.00510 -0.00444 1.88267 A14 1.86176 -0.02426 0.00000 -0.05820 -0.05815 1.80361 A15 1.87951 -0.00425 0.00000 -0.03799 -0.03733 1.84218 A16 1.95794 0.01783 0.00000 0.04020 0.03909 1.99703 A17 1.93403 0.00098 0.00000 0.01717 0.01555 1.94958 A18 1.93955 0.01203 0.00000 0.03615 0.03373 1.97328 A19 1.93745 -0.00504 0.00000 -0.02248 -0.02304 1.91441 A20 1.88828 0.01909 0.00000 0.04210 0.04165 1.92992 A21 1.87596 0.00794 0.00000 0.02981 0.02899 1.90496 A22 1.97311 -0.01382 0.00000 -0.03062 -0.02982 1.94329 A23 1.96629 -0.01383 0.00000 -0.03928 -0.03918 1.92711 A24 1.81586 0.00852 0.00000 0.02894 0.02702 1.84288 A25 2.21207 -0.01293 0.00000 -0.01554 -0.01574 2.19633 A26 1.94396 0.01766 0.00000 0.02668 0.02707 1.97102 A27 2.12554 -0.00471 0.00000 -0.01156 -0.01174 2.11380 A28 1.93961 0.02114 0.00000 0.02247 0.02322 1.96283 A29 2.21762 -0.01482 0.00000 -0.00893 -0.00932 2.20831 A30 2.12445 -0.00634 0.00000 -0.01376 -0.01413 2.11032 D1 -3.13167 -0.00630 0.00000 0.01373 0.01352 -3.11815 D2 1.11313 -0.01543 0.00000 0.00427 0.00405 1.11718 D3 -1.11732 -0.00757 0.00000 -0.00017 -0.00053 -1.11785 D4 -1.06954 0.00608 0.00000 0.03571 0.03504 -1.03450 D5 -3.10793 -0.00305 0.00000 0.02624 0.02557 -3.08235 D6 0.94481 0.00482 0.00000 0.02180 0.02100 0.96581 D7 1.09605 -0.00379 0.00000 -0.00390 -0.00342 1.09264 D8 -0.94234 -0.01292 0.00000 -0.01336 -0.01288 -0.95522 D9 3.11040 -0.00505 0.00000 -0.01780 -0.01746 3.09294 D10 -0.01251 -0.00123 0.00000 -0.01600 -0.01655 -0.02907 D11 2.16197 -0.00876 0.00000 -0.04035 -0.04122 2.12075 D12 -2.17005 0.01386 0.00000 0.02714 0.02755 -2.14250 D13 -2.07753 0.00440 0.00000 0.00755 0.00724 -2.07029 D14 0.09695 -0.00313 0.00000 -0.01679 -0.01743 0.07952 D15 2.04812 0.01948 0.00000 0.05069 0.05134 2.09946 D16 2.05781 -0.01083 0.00000 -0.03332 -0.03370 2.02411 D17 -2.05090 -0.01836 0.00000 -0.05766 -0.05837 -2.10926 D18 -0.09973 0.00426 0.00000 0.00983 0.01041 -0.08932 D19 1.82804 0.00700 0.00000 -0.02581 -0.02585 1.80219 D20 -1.25270 0.00660 0.00000 -0.01795 -0.01831 -1.27101 D21 -0.07101 0.00791 0.00000 -0.02375 -0.02360 -0.09462 D22 3.13144 0.00751 0.00000 -0.01588 -0.01606 3.11538 D23 -2.20833 -0.01421 0.00000 -0.05651 -0.05685 -2.26518 D24 0.99412 -0.01461 0.00000 -0.04865 -0.04931 0.94481 D25 -3.12769 0.00651 0.00000 0.01748 0.01736 -3.11033 D26 1.02983 -0.00472 0.00000 0.00122 0.00111 1.03094 D27 -1.02277 0.00355 0.00000 0.01259 0.01246 -1.01032 D28 -1.01857 0.01145 0.00000 0.02973 0.02927 -0.98930 D29 3.13895 0.00022 0.00000 0.01347 0.01302 -3.13121 D30 1.08635 0.00849 0.00000 0.02484 0.02436 1.11071 D31 1.06482 0.01037 0.00000 0.02115 0.02171 1.08653 D32 -1.06084 -0.00086 0.00000 0.00489 0.00546 -1.05538 D33 -3.11344 0.00741 0.00000 0.01626 0.01680 -3.09664 D34 1.04289 0.00174 0.00000 -0.01799 -0.01765 1.02523 D35 -2.04012 0.00212 0.00000 -0.01331 -0.01317 -2.05329 D36 3.10611 -0.00922 0.00000 -0.03802 -0.03883 3.06728 D37 0.02310 -0.00885 0.00000 -0.03334 -0.03435 -0.01125 D38 -1.00111 0.01466 0.00000 0.04238 0.04363 -0.95748 D39 2.19906 0.01503 0.00000 0.04707 0.04811 2.24717 D40 -0.01949 0.00298 0.00000 -0.02438 -0.02433 -0.04381 D41 3.06715 0.00223 0.00000 -0.02868 -0.02843 3.03872 D42 -3.10371 0.00299 0.00000 -0.01671 -0.01693 -3.12065 D43 -0.01708 0.00224 0.00000 -0.02101 -0.02104 -0.03812 Item Value Threshold Converged? Maximum Force 0.106076 0.000450 NO RMS Force 0.021810 0.000300 NO Maximum Displacement 0.132946 0.001800 NO RMS Displacement 0.040853 0.001200 NO Predicted change in Energy=-2.558157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120010 -0.575966 0.033726 2 6 0 1.962670 -0.142216 0.001705 3 6 0 1.237115 2.354387 0.008555 4 6 0 -0.624191 0.809453 0.001779 5 1 0 -0.408876 -1.180419 -0.855445 6 1 0 -0.409431 -1.122575 0.959828 7 1 0 -1.291715 0.970508 -0.902741 8 1 0 -1.288894 0.985345 0.907261 9 1 0 0.823622 3.386862 0.017185 10 1 0 2.332241 -1.197214 0.000185 11 6 0 2.410271 0.584291 1.190662 12 1 0 2.950294 0.161615 2.022779 13 6 0 1.967553 1.992116 1.204894 14 1 0 2.144423 2.620116 2.064209 15 1 0 2.241873 0.344405 -0.921340 16 1 0 1.784754 2.151463 -0.898744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.127608 0.000000 3 C 3.229456 2.599905 0.000000 4 C 1.474654 2.756360 2.418952 0.000000 5 H 1.113298 2.727050 3.993825 2.177334 0.000000 6 H 1.113647 2.739701 3.962991 2.167189 1.816194 7 H 2.154401 3.556289 3.023336 1.135642 2.325539 8 H 2.137064 3.558664 3.010427 1.136955 2.927815 9 H 4.073661 3.708377 1.112229 2.956254 4.810467 10 H 2.529942 1.117858 3.716618 3.573122 2.871603 11 C 3.014467 1.463481 2.430414 3.266817 3.904912 12 H 3.731905 2.269901 3.435161 4.157051 4.622688 13 C 3.510640 2.450115 1.447760 3.092461 4.467370 14 H 4.411967 3.452164 2.262639 3.898376 5.430265 15 H 2.708823 1.080170 2.431928 3.046759 3.058742 16 H 3.454923 2.470511 1.079017 2.900853 3.989402 6 7 8 9 10 6 H 0.000000 7 H 2.937445 0.000000 8 H 2.284632 1.810065 0.000000 9 H 4.769068 3.340610 3.319977 0.000000 10 H 2.905727 4.318258 4.324231 4.825969 0.000000 11 C 3.304148 4.270386 3.731619 3.427668 2.144081 12 H 3.750568 5.216091 4.460227 4.352856 2.513820 13 C 3.925737 4.013556 3.421494 2.159756 3.428724 14 H 4.663642 4.830221 3.974754 2.553962 4.343671 15 H 3.566544 3.588676 4.027518 3.485514 1.798323 16 H 4.357529 3.295350 3.750840 1.813536 3.510193 11 12 13 14 15 11 C 0.000000 12 H 1.078285 0.000000 13 C 1.475864 2.232811 0.000000 14 H 2.231220 2.587541 1.078929 0.000000 15 H 2.132242 3.033663 2.703901 3.755245 0.000000 16 H 2.685687 3.721999 2.117570 3.021273 1.864116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.803660 -0.447815 -0.174696 2 6 0 -0.033170 -1.218410 0.572937 3 6 0 -0.864344 1.243843 0.495704 4 6 0 1.431816 0.978546 -0.217456 5 1 0 2.638620 -0.674221 0.526030 6 1 0 2.043158 -0.864850 -1.179153 7 1 0 2.137746 1.594464 0.424409 8 1 0 1.565236 1.367064 -1.277607 9 1 0 -1.122426 2.323120 0.420825 10 1 0 0.269090 -2.293364 0.625087 11 6 0 -1.151471 -1.016785 -0.349302 12 1 0 -1.591135 -1.770459 -0.982838 13 6 0 -1.597500 0.388592 -0.413712 14 1 0 -2.349942 0.699417 -1.121742 15 1 0 -0.232379 -0.845905 1.567082 16 1 0 -0.891921 0.896917 1.517057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6570424 2.9701672 2.1618739 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.9004894298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.223469425886 A.U. after 15 cycles Convg = 0.1874D-08 -V/T = 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005912647 0.066731924 -0.001860959 2 6 0.012146593 -0.035596036 0.060691635 3 6 -0.002219500 0.010798562 0.060136684 4 6 -0.005064024 -0.044304469 0.001459667 5 1 0.022089843 0.004544722 0.000886585 6 1 0.022091979 0.003351080 -0.001562007 7 1 0.027966097 0.014941786 0.007166983 8 1 0.027177497 0.016399280 -0.008213423 9 1 -0.009560651 -0.011210004 -0.000432375 10 1 -0.009041842 0.002963153 -0.000500607 11 6 -0.060054647 0.079882552 -0.043668109 12 1 -0.000484652 -0.006531190 0.004548006 13 6 0.000758566 -0.099191302 -0.046440419 14 1 -0.004461144 0.004824699 0.004947677 15 1 -0.017219874 0.004662388 -0.017803451 16 1 -0.010036885 -0.012267143 -0.019355887 ------------------------------------------------------------------- Cartesian Forces: Max 0.099191302 RMS 0.030294530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078666072 RMS 0.017610733 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08546 -0.00079 0.00103 0.00767 0.01087 Eigenvalues --- 0.01293 0.01495 0.02021 0.02613 0.02859 Eigenvalues --- 0.03097 0.03309 0.03498 0.03804 0.03968 Eigenvalues --- 0.04351 0.04487 0.05162 0.05630 0.05734 Eigenvalues --- 0.06770 0.06926 0.07411 0.08552 0.08952 Eigenvalues --- 0.09706 0.15910 0.18799 0.22180 0.25759 Eigenvalues --- 0.26515 0.27785 0.30535 0.30846 0.32263 Eigenvalues --- 0.32779 0.34782 0.39400 0.40232 0.40802 Eigenvalues --- 0.40917 0.45271 Eigenvectors required to have negative eigenvalues: R8 R1 R2 R15 R10 1 0.74380 0.47191 -0.14455 0.13789 -0.12953 R6 D23 D39 D17 D15 1 -0.12006 -0.11215 0.11192 -0.10248 0.09830 RFO step: Lambda0=1.700214590D-02 Lambda=-1.03155795D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04427721 RMS(Int)= 0.00175907 Iteration 2 RMS(Cart)= 0.00144234 RMS(Int)= 0.00110998 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00110998 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02060 -0.05893 0.00000 0.16441 0.16445 4.18505 R2 2.78669 -0.04273 0.00000 -0.08928 -0.09010 2.69659 R3 2.10383 -0.00891 0.00000 -0.00834 -0.00834 2.09549 R4 2.10449 -0.00869 0.00000 -0.00727 -0.00727 2.09722 R5 2.11245 -0.00579 0.00000 -0.01069 -0.01069 2.10176 R6 2.76558 -0.04634 0.00000 -0.07906 -0.07826 2.68732 R7 2.04123 0.01286 0.00000 0.00869 0.00869 2.04991 R8 4.57116 -0.05556 0.00000 -0.05647 -0.05693 4.51423 R9 2.10181 -0.00686 0.00000 -0.00570 -0.00570 2.09611 R10 2.73587 -0.04088 0.00000 -0.05855 -0.05866 2.67721 R11 2.03905 0.01349 0.00000 0.00952 0.00952 2.04857 R12 2.14605 -0.02003 0.00000 -0.01927 -0.01927 2.12678 R13 2.14853 -0.01989 0.00000 -0.01911 -0.01911 2.12942 R14 2.03766 0.00583 0.00000 0.00953 0.00953 2.04720 R15 2.78898 -0.07867 0.00000 -0.04098 -0.04016 2.74882 R16 2.03888 0.00602 0.00000 0.00952 0.00952 2.04840 A1 1.71411 0.01464 0.00000 0.00792 0.00766 1.72176 A2 1.93121 -0.01500 0.00000 -0.04788 -0.04743 1.88378 A3 1.94655 -0.01409 0.00000 -0.05549 -0.05604 1.89052 A4 1.98676 0.00810 0.00000 0.03777 0.03756 2.02432 A5 1.97174 -0.00333 0.00000 0.02488 0.02448 1.99622 A6 1.90737 0.00828 0.00000 0.02466 0.02109 1.92846 A7 1.70242 0.00360 0.00000 -0.01552 -0.01450 1.68792 A8 1.96965 -0.02373 0.00000 -0.06124 -0.06123 1.90842 A9 1.93663 -0.00959 0.00000 -0.04880 -0.04801 1.88862 A10 1.94819 0.01315 0.00000 0.04989 0.04811 1.99630 A11 1.91618 -0.00011 0.00000 0.02337 0.02072 1.93689 A12 1.97311 0.01512 0.00000 0.04530 0.04147 2.01458 A13 1.88267 -0.00352 0.00000 -0.01691 -0.01717 1.86550 A14 1.80361 -0.02187 0.00000 -0.02627 -0.02532 1.77829 A15 1.84218 -0.00517 0.00000 -0.03865 -0.03821 1.80397 A16 1.99703 0.01514 0.00000 0.02538 0.02484 2.02187 A17 1.94958 0.00039 0.00000 0.00722 0.00573 1.95530 A18 1.97328 0.01045 0.00000 0.03678 0.03504 2.00833 A19 1.91441 -0.00394 0.00000 0.02609 0.02553 1.93994 A20 1.92992 0.01730 0.00000 0.03985 0.04082 1.97074 A21 1.90496 0.00774 0.00000 0.03522 0.03529 1.94025 A22 1.94329 -0.01344 0.00000 -0.06501 -0.06592 1.87738 A23 1.92711 -0.01418 0.00000 -0.06088 -0.06084 1.86627 A24 1.84288 0.00723 0.00000 0.02557 0.02126 1.86415 A25 2.19633 -0.01131 0.00000 -0.01029 -0.01109 2.18523 A26 1.97102 0.01519 0.00000 0.02249 0.02386 1.99489 A27 2.11380 -0.00388 0.00000 -0.01335 -0.01406 2.09974 A28 1.96283 0.01851 0.00000 0.03123 0.03167 1.99450 A29 2.20831 -0.01313 0.00000 -0.02029 -0.02055 2.18776 A30 2.11032 -0.00541 0.00000 -0.01191 -0.01218 2.09814 D1 -3.11815 -0.00520 0.00000 -0.02287 -0.02280 -3.14094 D2 1.11718 -0.01352 0.00000 -0.04913 -0.04844 1.06874 D3 -1.11785 -0.00667 0.00000 -0.01989 -0.02089 -1.13874 D4 -1.03450 0.00584 0.00000 0.00592 0.00539 -1.02910 D5 -3.08235 -0.00248 0.00000 -0.02033 -0.02025 -3.10260 D6 0.96581 0.00437 0.00000 0.00890 0.00730 0.97311 D7 1.09264 -0.00379 0.00000 -0.03430 -0.03340 1.05924 D8 -0.95522 -0.01211 0.00000 -0.06055 -0.05904 -1.01426 D9 3.09294 -0.00526 0.00000 -0.03131 -0.03149 3.06144 D10 -0.02907 -0.00136 0.00000 0.01612 0.01713 -0.01193 D11 2.12075 -0.00938 0.00000 -0.02133 -0.02102 2.09972 D12 -2.14250 0.01368 0.00000 0.05273 0.05383 -2.08867 D13 -2.07029 0.00458 0.00000 0.05254 0.05345 -2.01685 D14 0.07952 -0.00345 0.00000 0.01508 0.01529 0.09481 D15 2.09946 0.01961 0.00000 0.08914 0.09014 2.18961 D16 2.02411 -0.01076 0.00000 -0.03386 -0.03405 1.99005 D17 -2.10926 -0.01878 0.00000 -0.07131 -0.07221 -2.18147 D18 -0.08932 0.00427 0.00000 0.00275 0.00264 -0.08668 D19 1.80219 0.00572 0.00000 0.01563 0.01512 1.81731 D20 -1.27101 0.00578 0.00000 0.03530 0.03451 -1.23649 D21 -0.09462 0.00702 0.00000 0.04006 0.04160 -0.05302 D22 3.11538 0.00708 0.00000 0.05973 0.06099 -3.10682 D23 -2.26518 -0.01484 0.00000 -0.06526 -0.06703 -2.33221 D24 0.94481 -0.01478 0.00000 -0.04559 -0.04763 0.89718 D25 -3.11033 0.00551 0.00000 -0.01260 -0.01226 -3.12258 D26 1.03094 -0.00462 0.00000 -0.03731 -0.03599 0.99495 D27 -1.01032 0.00362 0.00000 0.00931 0.00829 -1.00203 D28 -0.98930 0.00984 0.00000 -0.00513 -0.00452 -0.99382 D29 -3.13121 -0.00028 0.00000 -0.02984 -0.02826 3.12372 D30 1.11071 0.00796 0.00000 0.01678 0.01602 1.12674 D31 1.08653 0.00955 0.00000 0.00790 0.00832 1.09485 D32 -1.05538 -0.00057 0.00000 -0.01681 -0.01542 -1.07080 D33 -3.09664 0.00767 0.00000 0.02981 0.02886 -3.06778 D34 1.02523 0.00150 0.00000 0.01642 0.01693 1.04216 D35 -2.05329 0.00203 0.00000 0.03437 0.03427 -2.01902 D36 3.06728 -0.00900 0.00000 -0.00790 -0.00785 3.05943 D37 -0.01125 -0.00847 0.00000 0.01005 0.00950 -0.00175 D38 -0.95748 0.01534 0.00000 0.06038 0.06148 -0.89600 D39 2.24717 0.01587 0.00000 0.07833 0.07883 2.32600 D40 -0.04381 0.00216 0.00000 0.02344 0.02305 -0.02076 D41 3.03872 0.00128 0.00000 0.00617 0.00623 3.04494 D42 -3.12065 0.00259 0.00000 0.04202 0.04137 -3.07927 D43 -0.03812 0.00171 0.00000 0.02475 0.02455 -0.01357 Item Value Threshold Converged? Maximum Force 0.078666 0.000450 NO RMS Force 0.017611 0.000300 NO Maximum Displacement 0.136860 0.001800 NO RMS Displacement 0.044379 0.001200 NO Predicted change in Energy=-2.893018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144051 -0.545915 0.033198 2 6 0 2.035093 -0.152089 0.004469 3 6 0 1.222295 2.341156 0.009155 4 6 0 -0.606285 0.804071 0.021579 5 1 0 -0.393201 -1.152467 -0.861031 6 1 0 -0.385325 -1.104681 0.961221 7 1 0 -1.252884 1.038214 -0.869324 8 1 0 -1.220198 1.031870 0.938634 9 1 0 0.786054 3.360921 0.020523 10 1 0 2.359548 -1.215877 0.013343 11 6 0 2.396562 0.581573 1.167806 12 1 0 2.899736 0.170031 2.034439 13 6 0 1.931920 1.959964 1.174577 14 1 0 2.075509 2.579719 2.052229 15 1 0 2.281615 0.321210 -0.939954 16 1 0 1.725312 2.124469 -0.926366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214631 0.000000 3 C 3.194160 2.622391 0.000000 4 C 1.426975 2.809165 2.388826 0.000000 5 H 1.108886 2.765224 3.946195 2.156953 0.000000 6 H 1.109802 2.771503 3.919778 2.138944 1.822896 7 H 2.133898 3.604321 2.931875 1.125443 2.353340 8 H 2.113602 3.587665 2.923001 1.126841 2.948567 9 H 4.016045 3.728484 1.109214 2.911372 4.747468 10 H 2.591766 1.112203 3.734414 3.588374 2.888976 11 C 3.002212 1.422066 2.411952 3.221868 3.860810 12 H 3.712436 2.229831 3.410186 4.092162 4.579976 13 C 3.448453 2.416726 1.416716 3.017942 4.386014 14 H 4.332727 3.414342 2.226890 3.803746 5.339554 15 H 2.753685 1.084767 2.470455 3.081828 3.054929 16 H 3.397974 2.478938 1.084057 2.842251 3.902650 6 7 8 9 10 6 H 0.000000 7 H 2.948822 0.000000 8 H 2.293986 1.808264 0.000000 9 H 4.711543 3.216219 3.208185 0.000000 10 H 2.906057 4.348528 4.327022 4.839733 0.000000 11 C 3.259605 4.204388 3.651882 3.410978 2.136582 12 H 3.683519 5.140995 4.349415 4.324961 2.509457 13 C 3.848011 3.894885 3.294370 2.146516 3.408416 14 H 4.562982 4.689340 3.807574 2.529981 4.317903 15 H 3.572142 3.607182 4.036932 3.521230 1.810383 16 H 4.294785 3.170624 3.653495 1.818686 3.527495 11 12 13 14 15 11 C 0.000000 12 H 1.083329 0.000000 13 C 1.454614 2.209047 0.000000 14 H 2.208589 2.546814 1.083968 0.000000 15 H 2.126889 3.041700 2.697970 3.754531 0.000000 16 H 2.686385 3.737040 2.117478 3.033467 1.887167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.793822 -0.447227 -0.177284 2 6 0 -0.122090 -1.271447 0.567385 3 6 0 -0.822171 1.254932 0.502340 4 6 0 1.436503 0.933986 -0.206090 5 1 0 2.589171 -0.728397 0.542432 6 1 0 1.998971 -0.888155 -1.174859 7 1 0 2.092269 1.570073 0.451167 8 1 0 1.515985 1.353183 -1.249032 9 1 0 -1.029795 2.342402 0.434091 10 1 0 0.190845 -2.338667 0.577814 11 6 0 -1.156410 -0.972077 -0.361503 12 1 0 -1.596785 -1.678382 -1.054905 13 6 0 -1.532712 0.432308 -0.406234 14 1 0 -2.247064 0.782457 -1.142497 15 1 0 -0.280483 -0.903358 1.575423 16 1 0 -0.814762 0.905996 1.528677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6301051 3.0540969 2.2029343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5697968658 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.193752535350 A.U. after 14 cycles Convg = 0.9016D-08 -V/T = 1.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010357798 0.045804526 -0.000783029 2 6 0.026007559 -0.027585573 0.046489198 3 6 0.008351528 0.019680215 0.046985203 4 6 -0.018481580 -0.039449325 0.000361649 5 1 0.021875702 0.003332730 -0.000579949 6 1 0.022107344 0.001436849 -0.000432912 7 1 0.025752239 0.014115000 0.002911363 8 1 0.024565287 0.015946988 -0.004556693 9 1 -0.008628157 -0.009021323 -0.000381502 10 1 -0.008788574 0.001590427 -0.000588800 11 6 -0.039728702 0.047834337 -0.034094065 12 1 -0.002100738 -0.005932695 0.004855731 13 6 -0.002278834 -0.060733678 -0.035424264 14 1 -0.005732669 0.003075411 0.005170648 15 1 -0.019356695 0.002839791 -0.014410954 16 1 -0.013205913 -0.012933678 -0.015521624 ------------------------------------------------------------------- Cartesian Forces: Max 0.060733678 RMS 0.022646036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041966819 RMS 0.012775448 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12411 -0.00612 0.00107 0.00771 0.01090 Eigenvalues --- 0.01299 0.01522 0.02021 0.02604 0.02849 Eigenvalues --- 0.03100 0.03321 0.03463 0.03799 0.03965 Eigenvalues --- 0.04317 0.04626 0.05236 0.05586 0.05732 Eigenvalues --- 0.06744 0.06906 0.07299 0.08674 0.08939 Eigenvalues --- 0.09659 0.15897 0.19734 0.22127 0.25760 Eigenvalues --- 0.26411 0.27787 0.30595 0.30845 0.32266 Eigenvalues --- 0.32775 0.34790 0.39641 0.40231 0.40863 Eigenvalues --- 0.40916 0.46621 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D15 D39 1 0.63476 0.53266 0.17716 0.14210 0.14190 D17 D23 R2 R10 R6 1 -0.13852 -0.13841 -0.13751 -0.13317 -0.12685 RFO step: Lambda0=5.601884746D-04 Lambda=-7.28190769D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.05331955 RMS(Int)= 0.00252764 Iteration 2 RMS(Cart)= 0.00336252 RMS(Int)= 0.00079098 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00079098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18505 -0.03698 0.00000 0.11267 0.11300 4.29805 R2 2.69659 -0.02698 0.00000 -0.03251 -0.03293 2.66366 R3 2.09549 -0.00627 0.00000 -0.00726 -0.00726 2.08823 R4 2.09722 -0.00589 0.00000 -0.00605 -0.00605 2.09117 R5 2.10176 -0.00409 0.00000 -0.00888 -0.00888 2.09288 R6 2.68732 -0.03154 0.00000 -0.03864 -0.03794 2.64937 R7 2.04991 0.00939 0.00000 0.00495 0.00495 2.05486 R8 4.51423 -0.03674 0.00000 -0.22089 -0.22141 4.29281 R9 2.09611 -0.00490 0.00000 -0.00312 -0.00312 2.09299 R10 2.67721 -0.02935 0.00000 -0.02255 -0.02292 2.65429 R11 2.04857 0.00985 0.00000 0.00710 0.00710 2.05567 R12 2.12678 -0.01416 0.00000 -0.01260 -0.01260 2.11418 R13 2.12942 -0.01387 0.00000 -0.01226 -0.01226 2.11716 R14 2.04720 0.00516 0.00000 0.00628 0.00628 2.05348 R15 2.74882 -0.04197 0.00000 -0.01356 -0.01317 2.73565 R16 2.04840 0.00519 0.00000 0.00587 0.00587 2.05427 A1 1.72176 0.01237 0.00000 0.00352 0.00361 1.72537 A2 1.88378 -0.01462 0.00000 -0.03624 -0.03571 1.84806 A3 1.89052 -0.01435 0.00000 -0.04663 -0.04715 1.84336 A4 2.02432 0.00805 0.00000 0.02648 0.02584 2.05016 A5 1.99622 -0.00097 0.00000 0.01764 0.01738 2.01360 A6 1.92846 0.00626 0.00000 0.02051 0.01839 1.94685 A7 1.68792 0.00307 0.00000 -0.00025 0.00061 1.68853 A8 1.90842 -0.02064 0.00000 -0.05949 -0.05961 1.84881 A9 1.88862 -0.01015 0.00000 -0.04125 -0.04096 1.84766 A10 1.99630 0.01122 0.00000 0.03763 0.03627 2.03257 A11 1.93689 -0.00040 0.00000 0.01944 0.01799 1.95488 A12 2.01458 0.01245 0.00000 0.02887 0.02582 2.04040 A13 1.86550 -0.00321 0.00000 -0.01872 -0.01878 1.84672 A14 1.77829 -0.01778 0.00000 0.00280 0.00334 1.78163 A15 1.80397 -0.00664 0.00000 -0.02670 -0.02701 1.77695 A16 2.02187 0.01228 0.00000 0.00939 0.00935 2.03122 A17 1.95530 0.00028 0.00000 0.00246 0.00183 1.95713 A18 2.00833 0.00904 0.00000 0.02113 0.02071 2.02904 A19 1.93994 -0.00117 0.00000 0.03215 0.03152 1.97146 A20 1.97074 0.01534 0.00000 0.02690 0.02766 1.99841 A21 1.94025 0.00744 0.00000 0.02426 0.02458 1.96483 A22 1.87738 -0.01455 0.00000 -0.05863 -0.05927 1.81811 A23 1.86627 -0.01481 0.00000 -0.05005 -0.04984 1.81643 A24 1.86415 0.00579 0.00000 0.01833 0.01547 1.87962 A25 2.18523 -0.00934 0.00000 -0.00827 -0.00907 2.17616 A26 1.99489 0.01261 0.00000 0.01446 0.01591 2.01079 A27 2.09974 -0.00332 0.00000 -0.00710 -0.00780 2.09194 A28 1.99450 0.01509 0.00000 0.02161 0.02198 2.01648 A29 2.18776 -0.01075 0.00000 -0.01721 -0.01737 2.17039 A30 2.09814 -0.00440 0.00000 -0.00530 -0.00555 2.09259 D1 -3.14094 -0.00398 0.00000 -0.02303 -0.02271 3.11953 D2 1.06874 -0.01111 0.00000 -0.04518 -0.04396 1.02478 D3 -1.13874 -0.00600 0.00000 -0.01354 -0.01419 -1.15293 D4 -1.02910 0.00535 0.00000 -0.00534 -0.00556 -1.03466 D5 -3.10260 -0.00177 0.00000 -0.02749 -0.02682 -3.12942 D6 0.97311 0.00333 0.00000 0.00415 0.00296 0.97606 D7 1.05924 -0.00349 0.00000 -0.02750 -0.02698 1.03226 D8 -1.01426 -0.01061 0.00000 -0.04965 -0.04823 -1.06249 D9 3.06144 -0.00551 0.00000 -0.01800 -0.01846 3.04299 D10 -0.01193 -0.00075 0.00000 0.01644 0.01749 0.00556 D11 2.09972 -0.00961 0.00000 -0.01716 -0.01677 2.08295 D12 -2.08867 0.01376 0.00000 0.04231 0.04305 -2.04562 D13 -2.01685 0.00581 0.00000 0.04665 0.04748 -1.96937 D14 0.09481 -0.00305 0.00000 0.01304 0.01322 0.10803 D15 2.18961 0.02032 0.00000 0.07252 0.07304 2.26264 D16 1.99005 -0.01073 0.00000 -0.02904 -0.02885 1.96120 D17 -2.18147 -0.01959 0.00000 -0.06264 -0.06311 -2.24459 D18 -0.08668 0.00378 0.00000 -0.00316 -0.00329 -0.08997 D19 1.81731 0.00464 0.00000 0.03502 0.03445 1.85175 D20 -1.23649 0.00535 0.00000 0.04720 0.04667 -1.18982 D21 -0.05302 0.00726 0.00000 0.05089 0.05177 -0.00125 D22 -3.10682 0.00798 0.00000 0.06307 0.06399 -3.04283 D23 -2.33221 -0.01602 0.00000 -0.04532 -0.04638 -2.37859 D24 0.89718 -0.01530 0.00000 -0.03314 -0.03416 0.86302 D25 -3.12258 0.00430 0.00000 -0.01121 -0.01110 -3.13369 D26 0.99495 -0.00423 0.00000 -0.02562 -0.02452 0.97043 D27 -1.00203 0.00324 0.00000 0.00559 0.00486 -0.99717 D28 -0.99382 0.00811 0.00000 -0.00740 -0.00710 -1.00092 D29 3.12372 -0.00042 0.00000 -0.02181 -0.02052 3.10320 D30 1.12674 0.00705 0.00000 0.00940 0.00886 1.13559 D31 1.09485 0.00851 0.00000 0.00676 0.00665 1.10150 D32 -1.07080 -0.00001 0.00000 -0.00765 -0.00677 -1.07757 D33 -3.06778 0.00746 0.00000 0.02356 0.02261 -3.04517 D34 1.04216 0.00126 0.00000 0.01918 0.01901 1.06117 D35 -2.01902 0.00213 0.00000 0.03218 0.03175 -1.98727 D36 3.05943 -0.00824 0.00000 0.00278 0.00283 3.06226 D37 -0.00175 -0.00736 0.00000 0.01579 0.01557 0.01382 D38 -0.89600 0.01575 0.00000 0.04038 0.04055 -0.85546 D39 2.32600 0.01663 0.00000 0.05338 0.05328 2.37928 D40 -0.02076 0.00178 0.00000 0.03372 0.03313 0.01237 D41 3.04494 0.00057 0.00000 0.02075 0.02033 3.06527 D42 -3.07927 0.00285 0.00000 0.04539 0.04487 -3.03440 D43 -0.01357 0.00164 0.00000 0.03242 0.03207 0.01850 Item Value Threshold Converged? Maximum Force 0.041967 0.000450 NO RMS Force 0.012775 0.000300 NO Maximum Displacement 0.176428 0.001800 NO RMS Displacement 0.056109 0.001200 NO Predicted change in Energy=-2.394431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148029 -0.511444 0.030201 2 6 0 2.101630 -0.177561 0.006067 3 6 0 1.166367 2.302260 0.009007 4 6 0 -0.567092 0.834349 0.037131 5 1 0 -0.374495 -1.111129 -0.869918 6 1 0 -0.355262 -1.077359 0.958293 7 1 0 -1.191079 1.130515 -0.842973 8 1 0 -1.136400 1.102793 0.963962 9 1 0 0.708252 3.310514 0.024972 10 1 0 2.391959 -1.246159 0.025292 11 6 0 2.392106 0.569430 1.156371 12 1 0 2.873002 0.172546 2.046337 13 6 0 1.888284 1.926571 1.153805 14 1 0 2.007690 2.550537 2.035927 15 1 0 2.322817 0.287597 -0.951595 16 1 0 1.631950 2.078707 -0.948382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.274428 0.000000 3 C 3.105642 2.650328 0.000000 4 C 1.409546 2.854295 2.271658 0.000000 5 H 1.105045 2.787489 3.846816 2.155161 0.000000 6 H 1.106598 2.784365 3.826006 2.132613 1.828624 7 H 2.132232 3.643331 2.767021 1.118775 2.385897 8 H 2.110580 3.611330 2.766476 1.120352 2.974066 9 H 3.916708 3.756132 1.107565 2.785326 4.639407 10 H 2.644119 1.107502 3.754147 3.617269 2.910825 11 C 2.981414 1.401988 2.412795 3.174859 3.818928 12 H 3.695845 2.209138 3.405730 4.038457 4.549572 13 C 3.369417 2.406282 1.404589 2.910117 4.294560 14 H 4.248034 3.401717 2.208590 3.683747 5.246575 15 H 2.776233 1.087388 2.513762 3.102917 3.039507 16 H 3.291631 2.494457 1.087813 2.712093 3.769223 6 7 8 9 10 6 H 0.000000 7 H 2.969487 0.000000 8 H 2.315874 1.807974 0.000000 9 H 4.610377 3.018804 3.026297 0.000000 10 H 2.906236 4.386413 4.341427 4.857791 0.000000 11 C 3.209233 4.141425 3.573772 3.410128 2.139089 12 H 3.628745 5.077653 4.255842 4.314962 2.515700 13 C 3.754373 3.755436 3.140599 2.140569 3.404915 14 H 4.461667 4.531738 3.623586 2.511981 4.313376 15 H 3.561304 3.615214 4.037336 3.563499 1.819751 16 H 4.188696 2.979878 3.503317 1.821533 3.546884 11 12 13 14 15 11 C 0.000000 12 H 1.086653 0.000000 13 C 1.447645 2.200656 0.000000 14 H 2.201404 2.530556 1.087075 0.000000 15 H 2.127851 3.050169 2.703287 3.761049 0.000000 16 H 2.699211 3.760585 2.123215 3.044652 1.919735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.750345 -0.503010 -0.193488 2 6 0 -0.232574 -1.325364 0.558036 3 6 0 -0.689741 1.284794 0.509900 4 6 0 1.428684 0.869339 -0.197282 5 1 0 2.513178 -0.845687 0.528857 6 1 0 1.902286 -0.957151 -1.191100 7 1 0 2.068803 1.497755 0.471296 8 1 0 1.466008 1.317025 -1.223622 9 1 0 -0.817071 2.383505 0.452279 10 1 0 0.049453 -2.395831 0.524539 11 6 0 -1.198799 -0.904746 -0.366660 12 1 0 -1.676464 -1.550285 -1.098733 13 6 0 -1.454188 0.520054 -0.386572 14 1 0 -2.136288 0.938028 -1.122621 15 1 0 -0.337091 -0.963262 1.578022 16 1 0 -0.655169 0.929504 1.537476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608059 3.2024787 2.2596116 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2856876536 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.170333912599 A.U. after 14 cycles Convg = 0.9023D-08 -V/T = 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006050617 0.033469825 0.000011707 2 6 0.019599479 -0.024748334 0.033508024 3 6 0.005961969 0.018806527 0.033810699 4 6 -0.020749510 -0.026901374 -0.000189624 5 1 0.019518605 0.002567286 -0.001238523 6 1 0.019885427 0.000341039 -0.000239222 7 1 0.022564968 0.011448704 0.000706372 8 1 0.021261596 0.013296919 -0.002705925 9 1 -0.007729465 -0.007530265 -0.000179331 10 1 -0.006889290 0.000808259 -0.000441173 11 6 -0.031356102 0.042298357 -0.023905601 12 1 -0.002355306 -0.005013653 0.004305434 13 6 0.002633616 -0.050463485 -0.023980404 14 1 -0.005242893 0.001895240 0.004614445 15 1 -0.018423109 0.001793727 -0.011929355 16 1 -0.012629370 -0.012068772 -0.012147523 ------------------------------------------------------------------- Cartesian Forces: Max 0.050463485 RMS 0.018086008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034016047 RMS 0.010348691 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12314 0.00054 0.00684 0.00775 0.01109 Eigenvalues --- 0.01319 0.01520 0.02019 0.02596 0.02843 Eigenvalues --- 0.03020 0.03275 0.03428 0.03746 0.03954 Eigenvalues --- 0.04275 0.04577 0.05198 0.05497 0.05549 Eigenvalues --- 0.06722 0.06883 0.07305 0.08555 0.08922 Eigenvalues --- 0.09519 0.15865 0.19430 0.22761 0.25762 Eigenvalues --- 0.26521 0.27757 0.30593 0.30844 0.32273 Eigenvalues --- 0.32771 0.34791 0.39645 0.40231 0.40865 Eigenvalues --- 0.40913 0.46704 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D23 D39 1 0.67304 0.50278 0.17479 -0.13888 0.13840 D15 D17 R2 R10 D38 1 0.13739 -0.13525 -0.13379 -0.12898 0.12211 RFO step: Lambda0=8.974026509D-04 Lambda=-6.00624285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.06779047 RMS(Int)= 0.00239816 Iteration 2 RMS(Cart)= 0.00186080 RMS(Int)= 0.00176320 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00176319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00176319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29805 -0.03210 0.00000 -0.07302 -0.07258 4.22547 R2 2.66366 -0.01690 0.00000 -0.02869 -0.02930 2.63436 R3 2.08823 -0.00438 0.00000 -0.00899 -0.00899 2.07924 R4 2.09117 -0.00410 0.00000 -0.00799 -0.00799 2.08317 R5 2.09288 -0.00259 0.00000 -0.00762 -0.00762 2.08525 R6 2.64937 -0.01829 0.00000 -0.02227 -0.02174 2.62763 R7 2.05486 0.00753 0.00000 0.00881 0.00881 2.06367 R8 4.29281 -0.03108 0.00000 -0.11721 -0.11797 4.17484 R9 2.09299 -0.00366 0.00000 -0.00870 -0.00870 2.08429 R10 2.65429 -0.01817 0.00000 -0.02841 -0.02842 2.62587 R11 2.05567 0.00777 0.00000 0.00951 0.00951 2.06518 R12 2.11418 -0.01011 0.00000 -0.02167 -0.02167 2.09250 R13 2.11716 -0.00986 0.00000 -0.02026 -0.02026 2.09690 R14 2.05348 0.00431 0.00000 0.01052 0.01052 2.06399 R15 2.73565 -0.03402 0.00000 -0.02502 -0.02445 2.71121 R16 2.05427 0.00426 0.00000 0.01045 0.01045 2.06473 A1 1.72537 0.01120 0.00000 0.05210 0.05292 1.77829 A2 1.84806 -0.01318 0.00000 -0.08421 -0.08512 1.76295 A3 1.84336 -0.01331 0.00000 -0.08606 -0.08728 1.75609 A4 2.05016 0.00676 0.00000 0.03194 0.03254 2.08269 A5 2.01360 -0.00032 0.00000 0.02552 0.02573 2.03933 A6 1.94685 0.00461 0.00000 0.02908 0.02173 1.96858 A7 1.68853 0.00326 0.00000 0.01505 0.01568 1.70421 A8 1.84881 -0.01700 0.00000 -0.06408 -0.06373 1.78508 A9 1.84766 -0.00937 0.00000 -0.07535 -0.07435 1.77331 A10 2.03257 0.00872 0.00000 0.03417 0.03298 2.06555 A11 1.95488 -0.00062 0.00000 0.01817 0.01629 1.97118 A12 2.04040 0.00909 0.00000 0.04014 0.03411 2.07451 A13 1.84672 -0.00348 0.00000 -0.02234 -0.02181 1.82491 A14 1.78163 -0.01344 0.00000 -0.03410 -0.03349 1.74814 A15 1.77695 -0.00658 0.00000 -0.06551 -0.06494 1.71201 A16 2.03122 0.01007 0.00000 0.03307 0.03161 2.06284 A17 1.95713 0.00034 0.00000 0.01803 0.01492 1.97205 A18 2.02904 0.00703 0.00000 0.03849 0.03509 2.06413 A19 1.97146 -0.00190 0.00000 -0.00478 -0.00473 1.96673 A20 1.99841 0.01316 0.00000 0.05859 0.05661 2.05502 A21 1.96483 0.00673 0.00000 0.04839 0.04560 2.01043 A22 1.81811 -0.01266 0.00000 -0.08036 -0.07951 1.73860 A23 1.81643 -0.01260 0.00000 -0.07987 -0.07878 1.73765 A24 1.87962 0.00389 0.00000 0.03874 0.03116 1.91078 A25 2.17616 -0.00785 0.00000 -0.02644 -0.02671 2.14945 A26 2.01079 0.01090 0.00000 0.03485 0.03519 2.04599 A27 2.09194 -0.00310 0.00000 -0.00947 -0.00957 2.08237 A28 2.01648 0.01199 0.00000 0.03307 0.03287 2.04935 A29 2.17039 -0.00840 0.00000 -0.02504 -0.02491 2.14548 A30 2.09259 -0.00364 0.00000 -0.00910 -0.00907 2.08352 D1 3.11953 -0.00334 0.00000 -0.01177 -0.01202 3.10751 D2 1.02478 -0.00895 0.00000 -0.03543 -0.03432 0.99046 D3 -1.15293 -0.00527 0.00000 -0.00664 -0.00854 -1.16146 D4 -1.03466 0.00418 0.00000 0.01551 0.01324 -1.02143 D5 -3.12942 -0.00143 0.00000 -0.00816 -0.00906 -3.13848 D6 0.97606 0.00225 0.00000 0.02064 0.01672 0.99279 D7 1.03226 -0.00309 0.00000 -0.03190 -0.02954 1.00272 D8 -1.06249 -0.00870 0.00000 -0.05557 -0.05183 -1.11433 D9 3.04299 -0.00502 0.00000 -0.02678 -0.02606 3.01693 D10 0.00556 -0.00029 0.00000 -0.00021 0.00028 0.00583 D11 2.08295 -0.00878 0.00000 -0.06698 -0.06801 2.01494 D12 -2.04562 0.01255 0.00000 0.07224 0.07401 -1.97161 D13 -1.96937 0.00570 0.00000 0.05484 0.05522 -1.91415 D14 0.10803 -0.00278 0.00000 -0.01193 -0.01307 0.09496 D15 2.26264 0.01855 0.00000 0.12728 0.12895 2.39160 D16 1.96120 -0.00946 0.00000 -0.06123 -0.06142 1.89978 D17 -2.24459 -0.01795 0.00000 -0.12800 -0.12971 -2.37430 D18 -0.08997 0.00338 0.00000 0.01121 0.01232 -0.07766 D19 1.85175 0.00389 0.00000 0.02042 0.01996 1.87171 D20 -1.18982 0.00444 0.00000 0.03292 0.03217 -1.15765 D21 -0.00125 0.00634 0.00000 0.02576 0.02660 0.02535 D22 -3.04283 0.00688 0.00000 0.03826 0.03882 -3.00401 D23 -2.37859 -0.01490 0.00000 -0.09765 -0.09920 -2.47780 D24 0.86302 -0.01435 0.00000 -0.08515 -0.08699 0.77603 D25 -3.13369 0.00338 0.00000 0.00638 0.00686 -3.12683 D26 0.97043 -0.00306 0.00000 -0.00790 -0.00673 0.96370 D27 -0.99717 0.00222 0.00000 0.01016 0.00943 -0.98774 D28 -1.00092 0.00689 0.00000 0.01796 0.01821 -0.98271 D29 3.10320 0.00045 0.00000 0.00368 0.00462 3.10782 D30 1.13559 0.00573 0.00000 0.02173 0.02078 1.15638 D31 1.10150 0.00714 0.00000 0.02291 0.02344 1.12493 D32 -1.07757 0.00070 0.00000 0.00863 0.00984 -1.06773 D33 -3.04517 0.00598 0.00000 0.02668 0.02601 -3.01916 D34 1.06117 0.00115 0.00000 0.00392 0.00381 1.06498 D35 -1.98727 0.00188 0.00000 0.01755 0.01698 -1.97029 D36 3.06226 -0.00705 0.00000 -0.02972 -0.03037 3.03189 D37 0.01382 -0.00632 0.00000 -0.01609 -0.01720 -0.00338 D38 -0.85546 0.01420 0.00000 0.08654 0.08795 -0.76751 D39 2.37928 0.01493 0.00000 0.10017 0.10112 2.48040 D40 0.01237 0.00144 0.00000 0.00950 0.00886 0.02123 D41 3.06527 0.00042 0.00000 -0.00453 -0.00484 3.06043 D42 -3.03440 0.00230 0.00000 0.02257 0.02179 -3.01262 D43 0.01850 0.00128 0.00000 0.00854 0.00808 0.02658 Item Value Threshold Converged? Maximum Force 0.034016 0.000450 NO RMS Force 0.010349 0.000300 NO Maximum Displacement 0.235350 0.001800 NO RMS Displacement 0.067893 0.001200 NO Predicted change in Energy=-3.078517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104214 -0.465603 0.039641 2 6 0 2.118114 -0.221134 0.003900 3 6 0 1.131931 2.303991 0.009491 4 6 0 -0.538746 0.858964 0.047472 5 1 0 -0.262568 -1.079458 -0.859658 6 1 0 -0.230721 -1.036546 0.974111 7 1 0 -1.113765 1.218013 -0.828063 8 1 0 -1.043222 1.184989 0.980475 9 1 0 0.643908 3.292789 0.034653 10 1 0 2.384075 -1.291584 0.036220 11 6 0 2.348897 0.551002 1.137032 12 1 0 2.801481 0.154022 2.048358 13 6 0 1.838202 1.891734 1.132912 14 1 0 1.932098 2.503818 2.033092 15 1 0 2.274029 0.226680 -0.979828 16 1 0 1.532203 2.050493 -0.975312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236020 0.000000 3 C 3.033087 2.710875 0.000000 4 C 1.394044 2.868347 2.209232 0.000000 5 H 1.100288 2.673967 3.761353 2.157925 0.000000 6 H 1.102367 2.668938 3.734501 2.132252 1.834548 7 H 2.146314 3.634329 2.631349 1.107305 2.450287 8 H 2.119282 3.595125 2.631780 1.109631 3.020468 9 H 3.832130 3.810759 1.102960 2.705982 4.553903 10 H 2.621801 1.103469 3.807458 3.628756 2.802198 11 C 2.873240 1.390482 2.413571 3.101687 3.669458 12 H 3.586355 2.188045 3.400991 3.956969 4.400730 13 C 3.244266 2.411893 1.389550 2.809746 4.148681 14 H 4.115565 3.402585 2.185214 3.571176 5.101414 15 H 2.678547 1.092047 2.568727 3.060528 2.855654 16 H 3.168396 2.542132 1.092848 2.598973 3.609872 6 7 8 9 10 6 H 0.000000 7 H 3.018382 0.000000 8 H 2.365462 1.810215 0.000000 9 H 4.515605 2.852786 2.860735 0.000000 10 H 2.789595 4.390893 4.332597 4.903535 0.000000 11 C 3.033360 4.036896 3.454406 3.411689 2.146659 12 H 3.430117 4.973432 4.121286 4.308362 2.512509 13 C 3.588938 3.607414 2.970745 2.143704 3.410898 14 H 4.281752 4.372275 3.420503 2.505128 4.312407 15 H 3.418682 3.533118 3.970554 3.617664 1.830188 16 H 4.054375 2.777743 3.347688 1.830956 3.594212 11 12 13 14 15 11 C 0.000000 12 H 1.092218 0.000000 13 C 1.434709 2.187599 0.000000 14 H 2.188638 2.505513 1.092606 0.000000 15 H 2.142868 3.074637 2.725073 3.792092 0.000000 16 H 2.716148 3.788172 2.136223 3.068537 1.968913 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.676845 -0.499062 -0.210504 2 6 0 -0.234644 -1.373524 0.551932 3 6 0 -0.650144 1.305096 0.517337 4 6 0 1.390026 0.865152 -0.207139 5 1 0 2.396886 -0.900213 0.518367 6 1 0 1.746723 -0.990633 -1.194723 7 1 0 1.972684 1.512711 0.476456 8 1 0 1.335922 1.338840 -1.209124 9 1 0 -0.737655 2.402515 0.449995 10 1 0 0.053656 -2.436616 0.485901 11 6 0 -1.166661 -0.884544 -0.356740 12 1 0 -1.643372 -1.507264 -1.116942 13 6 0 -1.395441 0.531786 -0.364349 14 1 0 -2.062548 0.962936 -1.114594 15 1 0 -0.252960 -1.000416 1.578101 16 1 0 -0.529219 0.948710 1.543341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4737401 3.4353090 2.3452240 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3622126704 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.139707748702 A.U. after 14 cycles Convg = 0.4894D-08 -V/T = 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000816619 0.019092791 -0.000270228 2 6 0.010135759 -0.016462196 0.020627481 3 6 0.001901173 0.012037414 0.016832574 4 6 -0.016587514 -0.013621578 0.000361859 5 1 0.013891420 0.002445838 -0.002172986 6 1 0.014220128 0.000125207 0.000270420 7 1 0.015918784 0.007345718 -0.002580849 8 1 0.014610906 0.009328006 0.000156162 9 1 -0.005513539 -0.004398279 0.000329903 10 1 -0.003867562 0.000388900 0.000180041 11 6 -0.019390407 0.031409064 -0.014325499 12 1 -0.002438971 -0.003233424 0.002617305 13 6 0.007247540 -0.036579762 -0.011236951 14 1 -0.004213719 0.000361932 0.003034539 15 1 -0.014768858 0.000653214 -0.006798419 16 1 -0.010328523 -0.008892846 -0.007025352 ------------------------------------------------------------------- Cartesian Forces: Max 0.036579762 RMS 0.011882702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025331412 RMS 0.006976418 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12029 0.00062 0.00769 0.00949 0.01196 Eigenvalues --- 0.01315 0.01473 0.02009 0.02557 0.02836 Eigenvalues --- 0.02966 0.03219 0.03352 0.03745 0.03921 Eigenvalues --- 0.04153 0.04638 0.05143 0.05350 0.05576 Eigenvalues --- 0.06681 0.06836 0.07429 0.08396 0.08850 Eigenvalues --- 0.09274 0.15799 0.18668 0.22826 0.25761 Eigenvalues --- 0.26623 0.27668 0.30556 0.30842 0.32281 Eigenvalues --- 0.32755 0.34772 0.39593 0.40230 0.40837 Eigenvalues --- 0.40907 0.46421 Eigenvectors required to have negative eigenvalues: R8 R1 R15 R2 R10 1 0.70893 0.51027 0.17327 -0.13538 -0.12575 D23 D39 R6 D15 D17 1 -0.12233 0.12096 -0.11954 0.11448 -0.11120 RFO step: Lambda0=1.953198509D-03 Lambda=-3.73596153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.06304568 RMS(Int)= 0.00295390 Iteration 2 RMS(Cart)= 0.00227112 RMS(Int)= 0.00211705 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00211705 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22547 -0.02386 0.00000 -0.08304 -0.08278 4.14268 R2 2.63436 -0.00828 0.00000 -0.02397 -0.02442 2.60994 R3 2.07924 -0.00159 0.00000 -0.00464 -0.00464 2.07460 R4 2.08317 -0.00147 0.00000 -0.00445 -0.00445 2.07872 R5 2.08525 -0.00130 0.00000 -0.00614 -0.00614 2.07912 R6 2.62763 -0.00935 0.00000 -0.02214 -0.02195 2.60568 R7 2.06367 0.00428 0.00000 0.00746 0.00746 2.07113 R8 4.17484 -0.02272 0.00000 -0.02572 -0.02625 4.14860 R9 2.08429 -0.00150 0.00000 -0.00714 -0.00714 2.07715 R10 2.62587 -0.00573 0.00000 -0.00896 -0.00871 2.61716 R11 2.06518 0.00461 0.00000 0.00736 0.00736 2.07254 R12 2.09250 -0.00384 0.00000 -0.01096 -0.01096 2.08154 R13 2.09690 -0.00377 0.00000 -0.01037 -0.01037 2.08653 R14 2.06399 0.00235 0.00000 0.01024 0.01024 2.07423 R15 2.71121 -0.02533 0.00000 -0.03744 -0.03699 2.67422 R16 2.06473 0.00234 0.00000 0.00973 0.00973 2.07446 A1 1.77829 0.00833 0.00000 0.06666 0.06693 1.84521 A2 1.76295 -0.00965 0.00000 -0.10515 -0.10568 1.65726 A3 1.75609 -0.01014 0.00000 -0.10079 -0.10130 1.65479 A4 2.08269 0.00425 0.00000 0.03048 0.03120 2.11389 A5 2.03933 0.00035 0.00000 0.02870 0.02882 2.06815 A6 1.96858 0.00224 0.00000 0.02547 0.01531 1.98389 A7 1.70421 0.00249 0.00000 0.01500 0.01533 1.71954 A8 1.78508 -0.00927 0.00000 -0.04005 -0.03974 1.74534 A9 1.77331 -0.00779 0.00000 -0.10528 -0.10431 1.66900 A10 2.06555 0.00487 0.00000 0.02938 0.02824 2.09378 A11 1.97118 -0.00014 0.00000 0.01655 0.01427 1.98544 A12 2.07451 0.00428 0.00000 0.03346 0.02715 2.10166 A13 1.82491 -0.00279 0.00000 -0.02421 -0.02356 1.80135 A14 1.74814 -0.00710 0.00000 -0.02908 -0.02844 1.71970 A15 1.71201 -0.00537 0.00000 -0.08646 -0.08600 1.62601 A16 2.06284 0.00609 0.00000 0.03371 0.03174 2.09458 A17 1.97205 0.00019 0.00000 0.02099 0.01685 1.98890 A18 2.06413 0.00326 0.00000 0.03170 0.02726 2.09140 A19 1.96673 -0.00279 0.00000 -0.02601 -0.02577 1.94096 A20 2.05502 0.00812 0.00000 0.05070 0.04660 2.10161 A21 2.01043 0.00396 0.00000 0.04205 0.03744 2.04787 A22 1.73860 -0.00796 0.00000 -0.07679 -0.07506 1.66355 A23 1.73765 -0.00774 0.00000 -0.07569 -0.07434 1.66332 A24 1.91078 0.00190 0.00000 0.04557 0.03817 1.94894 A25 2.14945 -0.00501 0.00000 -0.02838 -0.02831 2.12114 A26 2.04599 0.00693 0.00000 0.03669 0.03629 2.08228 A27 2.08237 -0.00197 0.00000 -0.01027 -0.01007 2.07230 A28 2.04935 0.00730 0.00000 0.03499 0.03467 2.08402 A29 2.14548 -0.00502 0.00000 -0.02766 -0.02751 2.11796 A30 2.08352 -0.00233 0.00000 -0.00910 -0.00904 2.07448 D1 3.10751 -0.00220 0.00000 -0.00881 -0.00934 3.09817 D2 0.99046 -0.00553 0.00000 -0.03351 -0.03264 0.95782 D3 -1.16146 -0.00354 0.00000 -0.01297 -0.01478 -1.17625 D4 -1.02143 0.00185 0.00000 0.00911 0.00557 -1.01585 D5 -3.13848 -0.00149 0.00000 -0.01559 -0.01773 3.12698 D6 0.99279 0.00051 0.00000 0.00494 0.00013 0.99291 D7 1.00272 -0.00182 0.00000 -0.02673 -0.02349 0.97923 D8 -1.11433 -0.00516 0.00000 -0.05143 -0.04679 -1.16112 D9 3.01693 -0.00316 0.00000 -0.03090 -0.02893 2.98800 D10 0.00583 0.00029 0.00000 -0.00148 -0.00147 0.00437 D11 2.01494 -0.00674 0.00000 -0.08818 -0.08968 1.92526 D12 -1.97161 0.00958 0.00000 0.08620 0.08773 -1.88387 D13 -1.91415 0.00467 0.00000 0.06925 0.06941 -1.84474 D14 0.09496 -0.00237 0.00000 -0.01745 -0.01880 0.07615 D15 2.39160 0.01395 0.00000 0.15694 0.15861 2.55021 D16 1.89978 -0.00658 0.00000 -0.06963 -0.06988 1.82990 D17 -2.37430 -0.01361 0.00000 -0.15633 -0.15809 -2.53239 D18 -0.07766 0.00271 0.00000 0.01806 0.01932 -0.05833 D19 1.87171 0.00280 0.00000 0.01270 0.01253 1.88424 D20 -1.15765 0.00331 0.00000 0.03347 0.03306 -1.12459 D21 0.02535 0.00375 0.00000 0.00853 0.00913 0.03448 D22 -3.00401 0.00426 0.00000 0.02930 0.02966 -2.97435 D23 -2.47780 -0.01108 0.00000 -0.12833 -0.12959 -2.60739 D24 0.77603 -0.01057 0.00000 -0.10756 -0.10906 0.66697 D25 -3.12683 0.00231 0.00000 0.01623 0.01698 -3.10985 D26 0.96370 -0.00092 0.00000 0.01758 0.01833 0.98203 D27 -0.98774 0.00101 0.00000 0.00803 0.00807 -0.97967 D28 -0.98271 0.00493 0.00000 0.03177 0.03168 -0.95103 D29 3.10782 0.00170 0.00000 0.03312 0.03303 3.14084 D30 1.15638 0.00363 0.00000 0.02357 0.02277 1.17915 D31 1.12493 0.00485 0.00000 0.03185 0.03237 1.15731 D32 -1.06773 0.00162 0.00000 0.03319 0.03372 -1.03401 D33 -3.01916 0.00355 0.00000 0.02365 0.02347 -2.99570 D34 1.06498 0.00077 0.00000 -0.00378 -0.00394 1.06105 D35 -1.97029 0.00135 0.00000 0.01597 0.01547 -1.95482 D36 3.03189 -0.00472 0.00000 -0.03802 -0.03874 2.99315 D37 -0.00338 -0.00414 0.00000 -0.01828 -0.01934 -0.02272 D38 -0.76751 0.01034 0.00000 0.10557 0.10685 -0.66066 D39 2.48040 0.01092 0.00000 0.12532 0.12625 2.60666 D40 0.02123 0.00071 0.00000 -0.00295 -0.00341 0.01782 D41 3.06043 -0.00005 0.00000 -0.02328 -0.02359 3.03684 D42 -3.01262 0.00143 0.00000 0.01837 0.01788 -2.99474 D43 0.02658 0.00067 0.00000 -0.00196 -0.00230 0.02428 Item Value Threshold Converged? Maximum Force 0.025331 0.000450 NO RMS Force 0.006976 0.000300 NO Maximum Displacement 0.255851 0.001800 NO RMS Displacement 0.063284 0.001200 NO Predicted change in Energy=-2.071197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065199 -0.423727 0.045290 2 6 0 2.120684 -0.260481 0.012631 3 6 0 1.113959 2.320230 0.012352 4 6 0 -0.537415 0.874152 0.049140 5 1 0 -0.127178 -1.047335 -0.856102 6 1 0 -0.100856 -0.997962 0.982847 7 1 0 -1.051020 1.283296 -0.835239 8 1 0 -0.980841 1.249553 0.988068 9 1 0 0.599081 3.290545 0.052256 10 1 0 2.364933 -1.332253 0.058836 11 6 0 2.317639 0.539066 1.118616 12 1 0 2.746225 0.139548 2.046788 13 6 0 1.813515 1.861358 1.116035 14 1 0 1.886051 2.457848 2.034732 15 1 0 2.181741 0.163197 -0.996316 16 1 0 1.430381 2.025133 -0.995436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.192214 0.000000 3 C 2.986770 2.770120 0.000000 4 C 1.381120 2.890366 2.195343 0.000000 5 H 1.097833 2.535098 3.692577 2.163301 0.000000 6 H 1.100014 2.533858 3.664428 2.137102 1.839800 7 H 2.158958 3.627925 2.545737 1.101506 2.507141 8 H 2.127697 3.584848 2.546872 1.104145 3.066822 9 H 3.773212 3.863500 1.099183 2.670316 4.491076 10 H 2.594445 1.100222 3.861053 3.645811 2.670002 11 C 2.785124 1.378865 2.417688 3.067148 3.520413 12 H 3.496767 2.165438 3.399794 3.913123 4.253458 13 C 3.146057 2.411235 1.384940 2.764002 4.014487 14 H 4.008582 3.396065 2.169121 3.510535 4.969539 15 H 2.545224 1.095995 2.609667 2.998707 2.610777 16 H 3.052341 2.591669 1.096742 2.507612 3.447530 6 7 8 9 10 6 H 0.000000 7 H 3.067961 0.000000 8 H 2.413654 1.824969 0.000000 9 H 4.443782 2.745820 2.745459 0.000000 10 H 2.654366 4.394223 4.327054 4.948590 0.000000 11 C 2.868799 3.964756 3.376656 3.414851 2.151094 12 H 3.245269 4.902377 4.030387 4.303158 2.502706 13 C 3.443583 3.513856 2.863408 2.156166 3.408941 14 H 4.122728 4.271147 3.282462 2.505971 4.300972 15 H 3.236607 3.425100 3.888428 3.658500 1.839368 16 H 3.923951 2.594867 3.217111 1.841192 3.641005 11 12 13 14 15 11 C 0.000000 12 H 1.097635 0.000000 13 C 1.415134 2.168151 0.000000 14 H 2.169622 2.472763 1.097755 0.000000 15 H 2.152367 3.095107 2.735209 3.813149 0.000000 16 H 2.732186 3.813398 2.152191 3.094640 2.007821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.608191 -0.509009 -0.223891 2 6 0 -0.239132 -1.407199 0.541913 3 6 0 -0.618813 1.336697 0.520841 4 6 0 1.388076 0.854454 -0.227070 5 1 0 2.259125 -0.976866 0.526197 6 1 0 1.581773 -1.047127 -1.182932 7 1 0 1.920935 1.506978 0.482571 8 1 0 1.251873 1.343749 -1.207466 9 1 0 -0.664133 2.431245 0.430770 10 1 0 0.044460 -2.466310 0.450546 11 6 0 -1.152417 -0.860684 -0.334729 12 1 0 -1.635492 -1.466597 -1.112103 13 6 0 -1.355656 0.539771 -0.339411 14 1 0 -2.008538 0.977856 -1.105500 15 1 0 -0.138805 -1.009330 1.558200 16 1 0 -0.392701 0.982225 1.533790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098785 3.6215662 2.3997379 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2043069130 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119714053724 A.U. after 14 cycles Convg = 0.4002D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003309716 0.008657938 -0.000273748 2 6 0.007766085 -0.009476806 0.007740983 3 6 0.006245809 0.004804134 0.011596248 4 6 -0.013662422 -0.009336469 0.001239277 5 1 0.007619703 0.002502813 -0.002436479 6 1 0.007837151 0.000327230 0.000677254 7 1 0.010576919 0.003761354 -0.002769720 8 1 0.008987465 0.005870027 0.000446810 9 1 -0.002812667 -0.002004003 0.001074129 10 1 -0.001158323 -0.000052617 0.000657005 11 6 -0.006123199 0.011782023 -0.005444910 12 1 -0.001892646 -0.001721606 0.001348871 13 6 -0.000347756 -0.009422623 -0.009638165 14 1 -0.003052780 -0.000341355 0.001407318 15 1 -0.009459669 -0.000219061 -0.002881265 16 1 -0.007213953 -0.005130980 -0.002743608 ------------------------------------------------------------------- Cartesian Forces: Max 0.013662422 RMS 0.006047485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010468275 RMS 0.003466534 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12068 0.00064 0.00769 0.00936 0.01200 Eigenvalues --- 0.01320 0.01506 0.02005 0.02558 0.02788 Eigenvalues --- 0.03015 0.03141 0.03345 0.03804 0.03891 Eigenvalues --- 0.04055 0.04594 0.05136 0.05238 0.05550 Eigenvalues --- 0.06601 0.06792 0.07276 0.08443 0.08660 Eigenvalues --- 0.09113 0.15725 0.18357 0.22936 0.25759 Eigenvalues --- 0.26585 0.27834 0.30483 0.30840 0.32278 Eigenvalues --- 0.32763 0.34733 0.39561 0.40228 0.40830 Eigenvalues --- 0.40918 0.46248 Eigenvectors required to have negative eigenvalues: R8 R1 R15 R2 R10 1 0.70433 0.50859 0.17735 -0.13933 -0.12948 D23 D39 D15 R6 D17 1 -0.12653 0.12594 0.12067 -0.11762 -0.11745 RFO step: Lambda0=9.623029043D-05 Lambda=-1.47375302D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.06655379 RMS(Int)= 0.00275338 Iteration 2 RMS(Cart)= 0.00218978 RMS(Int)= 0.00170385 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00170385 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14268 -0.00977 0.00000 -0.05994 -0.05949 4.08319 R2 2.60994 -0.00431 0.00000 -0.01000 -0.01010 2.59984 R3 2.07460 0.00015 0.00000 0.00150 0.00150 2.07611 R4 2.07872 0.00015 0.00000 -0.00055 -0.00055 2.07818 R5 2.07912 -0.00018 0.00000 -0.00378 -0.00378 2.07534 R6 2.60568 -0.00199 0.00000 0.00227 0.00229 2.60797 R7 2.07113 0.00204 0.00000 0.00646 0.00646 2.07759 R8 4.14860 -0.01047 0.00000 -0.11877 -0.11929 4.02931 R9 2.07715 -0.00041 0.00000 -0.00127 -0.00127 2.07589 R10 2.61716 -0.00784 0.00000 -0.03654 -0.03647 2.58069 R11 2.07254 0.00182 0.00000 0.00670 0.00670 2.07925 R12 2.08154 -0.00131 0.00000 -0.00619 -0.00619 2.07535 R13 2.08653 -0.00123 0.00000 -0.00855 -0.00855 2.07798 R14 2.07423 0.00103 0.00000 0.00645 0.00645 2.08068 R15 2.67422 -0.00633 0.00000 -0.00973 -0.00964 2.66458 R16 2.07446 0.00079 0.00000 0.00671 0.00671 2.08117 A1 1.84521 0.00435 0.00000 0.06060 0.06072 1.90593 A2 1.65726 -0.00562 0.00000 -0.09152 -0.09122 1.56605 A3 1.65479 -0.00512 0.00000 -0.07818 -0.07823 1.57655 A4 2.11389 0.00195 0.00000 0.00259 0.00318 2.11707 A5 2.06815 0.00013 0.00000 0.01874 0.01891 2.08706 A6 1.98389 0.00089 0.00000 0.03116 0.02480 2.00869 A7 1.71954 0.00217 0.00000 0.04496 0.04501 1.76454 A8 1.74534 -0.00463 0.00000 -0.03134 -0.03186 1.71348 A9 1.66900 -0.00509 0.00000 -0.11820 -0.11791 1.55109 A10 2.09378 0.00231 0.00000 0.01818 0.01770 2.11148 A11 1.98544 0.00005 0.00000 0.02023 0.02028 2.00572 A12 2.10166 0.00127 0.00000 0.01107 0.00528 2.10695 A13 1.80135 -0.00161 0.00000 -0.02979 -0.02928 1.77207 A14 1.71970 -0.00203 0.00000 0.01014 0.01064 1.73034 A15 1.62601 -0.00419 0.00000 -0.09873 -0.09885 1.52716 A16 2.09458 0.00205 0.00000 0.01733 0.01619 2.11077 A17 1.98890 0.00026 0.00000 0.00823 0.00394 1.99283 A18 2.09140 0.00146 0.00000 0.03053 0.02845 2.11984 A19 1.94096 -0.00091 0.00000 -0.01822 -0.01837 1.92259 A20 2.10161 0.00305 0.00000 0.01854 0.01383 2.11544 A21 2.04787 0.00215 0.00000 0.03717 0.03319 2.08106 A22 1.66355 -0.00435 0.00000 -0.08267 -0.08200 1.58155 A23 1.66332 -0.00513 0.00000 -0.07153 -0.07004 1.59328 A24 1.94894 0.00108 0.00000 0.05291 0.04579 1.99473 A25 2.12114 -0.00222 0.00000 -0.02307 -0.02299 2.09815 A26 2.08228 0.00278 0.00000 0.02841 0.02785 2.11013 A27 2.07230 -0.00062 0.00000 -0.00796 -0.00770 2.06459 A28 2.08402 0.00342 0.00000 0.02762 0.02711 2.11113 A29 2.11796 -0.00258 0.00000 -0.01847 -0.01824 2.09972 A30 2.07448 -0.00090 0.00000 -0.01202 -0.01200 2.06248 D1 3.09817 -0.00136 0.00000 -0.02107 -0.02103 3.07715 D2 0.95782 -0.00311 0.00000 -0.04488 -0.04357 0.91425 D3 -1.17625 -0.00200 0.00000 -0.01726 -0.01938 -1.19562 D4 -1.01585 -0.00021 0.00000 -0.03687 -0.03886 -1.05472 D5 3.12698 -0.00196 0.00000 -0.06068 -0.06141 3.06557 D6 0.99291 -0.00084 0.00000 -0.03306 -0.03721 0.95570 D7 0.97923 -0.00072 0.00000 -0.02777 -0.02528 0.95395 D8 -1.16112 -0.00247 0.00000 -0.05158 -0.04782 -1.20894 D9 2.98800 -0.00136 0.00000 -0.02396 -0.02363 2.96437 D10 0.00437 -0.00050 0.00000 -0.00143 -0.00154 0.00283 D11 1.92526 -0.00502 0.00000 -0.11275 -0.11365 1.81161 D12 -1.88387 0.00536 0.00000 0.07984 0.08086 -1.80302 D13 -1.84474 0.00258 0.00000 0.06951 0.06943 -1.77531 D14 0.07615 -0.00194 0.00000 -0.04181 -0.04268 0.03347 D15 2.55021 0.00844 0.00000 0.15078 0.15183 2.70203 D16 1.82990 -0.00392 0.00000 -0.05006 -0.05013 1.77977 D17 -2.53239 -0.00844 0.00000 -0.16138 -0.16224 -2.69463 D18 -0.05833 0.00194 0.00000 0.03121 0.03226 -0.02607 D19 1.88424 0.00188 0.00000 0.03406 0.03347 1.91771 D20 -1.12459 0.00247 0.00000 0.05771 0.05715 -1.06744 D21 0.03448 0.00147 0.00000 -0.00611 -0.00604 0.02843 D22 -2.97435 0.00206 0.00000 0.01754 0.01764 -2.95671 D23 -2.60739 -0.00680 0.00000 -0.12453 -0.12505 -2.73244 D24 0.66697 -0.00621 0.00000 -0.10088 -0.10137 0.56560 D25 -3.10985 0.00114 0.00000 0.01461 0.01582 -3.09402 D26 0.98203 0.00038 0.00000 0.04551 0.04690 1.02893 D27 -0.97967 0.00059 0.00000 0.01326 0.01345 -0.96621 D28 -0.95103 0.00203 0.00000 0.02719 0.02737 -0.92366 D29 3.14084 0.00127 0.00000 0.05808 0.05845 -3.08390 D30 1.17915 0.00149 0.00000 0.02583 0.02500 1.20415 D31 1.15731 0.00235 0.00000 0.03948 0.03910 1.19641 D32 -1.03401 0.00159 0.00000 0.07037 0.07018 -0.96383 D33 -2.99570 0.00180 0.00000 0.03812 0.03673 -2.95897 D34 1.06105 0.00001 0.00000 -0.00649 -0.00736 1.05368 D35 -1.95482 0.00063 0.00000 0.02101 0.01999 -1.93483 D36 2.99315 -0.00253 0.00000 -0.02929 -0.02969 2.96346 D37 -0.02272 -0.00192 0.00000 -0.00179 -0.00234 -0.02506 D38 -0.66066 0.00582 0.00000 0.09634 0.09688 -0.56378 D39 2.60666 0.00644 0.00000 0.12383 0.12423 2.73089 D40 0.01782 0.00018 0.00000 0.00230 0.00153 0.01935 D41 3.03684 -0.00055 0.00000 -0.02507 -0.02579 3.01105 D42 -2.99474 0.00089 0.00000 0.02655 0.02601 -2.96873 D43 0.02428 0.00016 0.00000 -0.00082 -0.00131 0.02297 Item Value Threshold Converged? Maximum Force 0.010468 0.000450 NO RMS Force 0.003467 0.000300 NO Maximum Displacement 0.260692 0.001800 NO RMS Displacement 0.066736 0.001200 NO Predicted change in Energy=-9.208815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031620 -0.381259 0.044948 2 6 0 2.127831 -0.310114 0.023318 3 6 0 1.076457 2.308105 0.028956 4 6 0 -0.526612 0.902376 0.050282 5 1 0 -0.015778 -0.983044 -0.874066 6 1 0 -0.009565 -0.958473 0.980753 7 1 0 -0.949487 1.352933 -0.857616 8 1 0 -0.916508 1.323740 0.988152 9 1 0 0.533461 3.261307 0.086326 10 1 0 2.375254 -1.378027 0.089934 11 6 0 2.307354 0.529401 1.103871 12 1 0 2.728814 0.140427 2.043751 13 6 0 1.789083 1.840711 1.096050 14 1 0 1.847924 2.428596 2.025461 15 1 0 2.082664 0.092033 -0.998907 16 1 0 1.292429 1.973457 -0.996716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160731 0.000000 3 C 2.908740 2.821434 0.000000 4 C 1.375777 2.918377 2.132219 0.000000 5 H 1.098627 2.419337 3.583306 2.161059 0.000000 6 H 1.099724 2.430126 3.571539 2.143799 1.854992 7 H 2.159751 3.607168 2.408903 1.098228 2.515725 8 H 2.140019 3.587253 2.420938 1.099621 3.098454 9 H 3.686368 3.911654 1.098513 2.586427 4.386174 10 H 2.605497 1.098223 3.908729 3.690886 2.608130 11 C 2.724228 1.380076 2.415437 3.046395 3.405388 12 H 3.447806 2.155531 3.389470 3.892593 4.160364 13 C 3.058909 2.427252 1.365643 2.708606 3.887476 14 H 3.917959 3.404036 2.143761 3.445156 4.849735 15 H 2.404961 1.099413 2.641955 2.926735 2.361109 16 H 2.895317 2.636867 1.100289 2.356338 3.235328 6 7 8 9 10 6 H 0.000000 7 H 3.099299 0.000000 8 H 2.455829 1.846294 0.000000 9 H 4.347576 2.594619 2.582608 0.000000 10 H 2.580106 4.405667 4.352245 4.991556 0.000000 11 C 2.756273 3.890071 3.322295 3.412536 2.161241 12 H 3.136282 4.839215 3.975285 4.288471 2.499621 13 C 3.329243 3.399192 2.756651 2.148074 3.422885 14 H 4.001740 4.158690 3.152587 2.486256 4.302874 15 H 3.065949 3.286910 3.802702 3.690807 1.852637 16 H 3.768526 2.330362 3.039940 1.845960 3.685888 11 12 13 14 15 11 C 0.000000 12 H 1.101046 0.000000 13 C 1.410035 2.161527 0.000000 14 H 2.160404 2.451942 1.101307 0.000000 15 H 2.159503 3.110887 2.744614 3.829025 0.000000 16 H 2.743691 3.829836 2.154984 3.106329 2.040645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.468267 -0.699686 -0.248864 2 6 0 -0.420686 -1.413501 0.519956 3 6 0 -0.383907 1.407693 0.518712 4 6 0 1.467597 0.676085 -0.244860 5 1 0 1.994525 -1.272434 0.527020 6 1 0 1.296121 -1.239893 -1.191168 7 1 0 2.019369 1.243148 0.516779 8 1 0 1.319019 1.215830 -1.191309 9 1 0 -0.251951 2.493021 0.412032 10 1 0 -0.303769 -2.498235 0.394351 11 6 0 -1.255336 -0.688612 -0.306183 12 1 0 -1.838225 -1.197535 -1.089472 13 6 0 -1.240184 0.721289 -0.294073 14 1 0 -1.830430 1.254167 -1.055999 15 1 0 -0.138202 -1.028743 1.510346 16 1 0 -0.080960 1.011069 1.499298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712041 3.8237741 2.4477447 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1063314376 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111771583559 A.U. after 15 cycles Convg = 0.1994D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006821925 0.001753375 0.000203209 2 6 0.007058238 0.004524155 0.007001524 3 6 -0.000210716 0.009579087 -0.008436805 4 6 -0.009529610 -0.008905401 0.001370218 5 1 0.001452772 0.001044343 -0.000798601 6 1 0.001813198 -0.000295297 -0.000146286 7 1 0.002295957 0.000546349 -0.002035555 8 1 0.001645279 0.001922709 0.000894247 9 1 -0.000257463 0.000439029 0.000785469 10 1 0.000077371 0.000447638 0.000748875 11 6 -0.000684214 -0.001438096 -0.005860954 12 1 -0.000929151 -0.000244815 0.000084811 13 6 0.008029061 -0.007227282 0.007347434 14 1 -0.001010252 -0.000640408 0.000807250 15 1 -0.002176684 -0.001116846 -0.000851214 16 1 -0.000751861 -0.000388539 -0.001113623 ------------------------------------------------------------------- Cartesian Forces: Max 0.009579087 RMS 0.003950179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010764910 RMS 0.001797924 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12103 0.00064 0.00766 0.00894 0.01193 Eigenvalues --- 0.01310 0.01496 0.01991 0.02514 0.02812 Eigenvalues --- 0.02956 0.03038 0.03260 0.03812 0.03870 Eigenvalues --- 0.04071 0.04373 0.05087 0.05117 0.05944 Eigenvalues --- 0.06514 0.06752 0.07591 0.08298 0.08468 Eigenvalues --- 0.09046 0.15648 0.18026 0.22943 0.25757 Eigenvalues --- 0.26597 0.28620 0.30406 0.30841 0.32279 Eigenvalues --- 0.32876 0.34687 0.39529 0.40226 0.40825 Eigenvalues --- 0.40979 0.46068 Eigenvectors required to have negative eigenvalues: R8 R1 R15 D39 D23 1 0.67655 0.49677 0.17757 0.14872 -0.14851 D15 D17 R2 D38 R10 1 0.14784 -0.14727 -0.13970 0.13501 -0.13133 RFO step: Lambda0=4.825314282D-04 Lambda=-1.73399715D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02691764 RMS(Int)= 0.00060565 Iteration 2 RMS(Cart)= 0.00050669 RMS(Int)= 0.00015554 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08319 0.00446 0.00000 -0.00107 -0.00092 4.08227 R2 2.59984 -0.00171 0.00000 0.01213 0.01222 2.61206 R3 2.07611 0.00012 0.00000 0.00140 0.00140 2.07750 R4 2.07818 0.00007 0.00000 -0.00214 -0.00214 2.07603 R5 2.07534 -0.00037 0.00000 0.00092 0.00092 2.07626 R6 2.60797 -0.00661 0.00000 -0.01660 -0.01672 2.59125 R7 2.07759 0.00047 0.00000 0.00209 0.00209 2.07968 R8 4.02931 0.00632 0.00000 -0.07573 -0.07582 3.95349 R9 2.07589 0.00055 0.00000 0.00061 0.00061 2.07650 R10 2.58069 0.01076 0.00000 0.07113 0.07115 2.65184 R11 2.07925 0.00101 0.00000 0.00203 0.00203 2.08128 R12 2.07535 0.00102 0.00000 0.00474 0.00474 2.08009 R13 2.07798 0.00092 0.00000 -0.00086 -0.00086 2.07712 R14 2.08068 -0.00020 0.00000 0.00206 0.00206 2.08274 R15 2.66458 -0.00274 0.00000 -0.04635 -0.04644 2.61814 R16 2.08117 0.00029 0.00000 0.00001 0.00001 2.08118 A1 1.90593 0.00100 0.00000 0.00853 0.00861 1.91454 A2 1.56605 -0.00028 0.00000 -0.01469 -0.01484 1.55121 A3 1.57655 -0.00204 0.00000 -0.00548 -0.00556 1.57100 A4 2.11707 -0.00036 0.00000 -0.02014 -0.02009 2.09698 A5 2.08706 0.00075 0.00000 0.01269 0.01264 2.09970 A6 2.00869 0.00008 0.00000 0.01266 0.01259 2.02128 A7 1.76454 -0.00027 0.00000 0.00921 0.00932 1.77386 A8 1.71348 0.00125 0.00000 0.01616 0.01603 1.72951 A9 1.55109 -0.00182 0.00000 -0.03675 -0.03658 1.51450 A10 2.11148 -0.00087 0.00000 -0.01226 -0.01233 2.09915 A11 2.00572 0.00002 0.00000 -0.00342 -0.00343 2.00229 A12 2.10695 0.00115 0.00000 0.01978 0.01984 2.12678 A13 1.77207 0.00028 0.00000 0.00099 0.00140 1.77347 A14 1.73034 -0.00154 0.00000 0.02123 0.02134 1.75168 A15 1.52716 0.00043 0.00000 0.02025 0.02027 1.54744 A16 2.11077 0.00085 0.00000 -0.02378 -0.02407 2.08670 A17 1.99283 -0.00002 0.00000 0.01989 0.01959 2.01242 A18 2.11984 -0.00052 0.00000 -0.01101 -0.01151 2.10834 A19 1.92259 -0.00116 0.00000 -0.00484 -0.00519 1.91740 A20 2.11544 0.00061 0.00000 -0.02644 -0.02684 2.08860 A21 2.08106 0.00010 0.00000 0.01595 0.01601 2.09707 A22 1.58155 -0.00104 0.00000 -0.02396 -0.02437 1.55718 A23 1.59328 -0.00004 0.00000 0.00178 0.00180 1.59508 A24 1.99473 0.00033 0.00000 0.02462 0.02454 2.01927 A25 2.09815 -0.00072 0.00000 -0.01405 -0.01396 2.08420 A26 2.11013 0.00114 0.00000 0.00628 0.00604 2.11616 A27 2.06459 -0.00046 0.00000 0.00735 0.00749 2.07208 A28 2.11113 -0.00023 0.00000 0.00256 0.00241 2.11354 A29 2.09972 0.00038 0.00000 -0.02098 -0.02091 2.07881 A30 2.06248 -0.00018 0.00000 0.01633 0.01629 2.07877 D1 3.07715 -0.00012 0.00000 -0.01483 -0.01480 3.06235 D2 0.91425 0.00047 0.00000 -0.00998 -0.01009 0.90416 D3 -1.19562 -0.00050 0.00000 -0.02530 -0.02529 -1.22091 D4 -1.05472 -0.00040 0.00000 -0.04080 -0.04081 -1.09552 D5 3.06557 0.00019 0.00000 -0.03595 -0.03610 3.02947 D6 0.95570 -0.00078 0.00000 -0.05127 -0.05130 0.90440 D7 0.95395 -0.00032 0.00000 -0.02818 -0.02811 0.92584 D8 -1.20894 0.00027 0.00000 -0.02333 -0.02340 -1.23235 D9 2.96437 -0.00069 0.00000 -0.03865 -0.03860 2.92577 D10 0.00283 0.00144 0.00000 0.00343 0.00320 0.00603 D11 1.81161 -0.00040 0.00000 -0.04460 -0.04455 1.76705 D12 -1.80302 0.00220 0.00000 -0.00375 -0.00379 -1.80681 D13 -1.77531 0.00127 0.00000 0.02585 0.02565 -1.74966 D14 0.03347 -0.00057 0.00000 -0.02217 -0.02211 0.01136 D15 2.70203 0.00204 0.00000 0.01867 0.01866 2.72069 D16 1.77977 -0.00009 0.00000 0.00820 0.00806 1.78784 D17 -2.69463 -0.00193 0.00000 -0.03983 -0.03969 -2.73432 D18 -0.02607 0.00068 0.00000 0.00102 0.00107 -0.02500 D19 1.91771 -0.00012 0.00000 0.02966 0.02950 1.94721 D20 -1.06744 0.00023 0.00000 0.03217 0.03208 -1.03536 D21 0.02843 -0.00034 0.00000 0.01175 0.01177 0.04021 D22 -2.95671 0.00002 0.00000 0.01425 0.01435 -2.94236 D23 -2.73244 -0.00129 0.00000 -0.00026 -0.00036 -2.73280 D24 0.56560 -0.00094 0.00000 0.00225 0.00221 0.56781 D25 -3.09402 0.00081 0.00000 0.04055 0.04052 -3.05350 D26 1.02893 0.00091 0.00000 0.08154 0.08147 1.11040 D27 -0.96621 0.00061 0.00000 0.05758 0.05752 -0.90869 D28 -0.92366 0.00126 0.00000 0.02293 0.02280 -0.90086 D29 -3.08390 0.00136 0.00000 0.06392 0.06375 -3.02015 D30 1.20415 0.00106 0.00000 0.03995 0.03980 1.24395 D31 1.19641 0.00073 0.00000 0.01605 0.01615 1.21256 D32 -0.96383 0.00082 0.00000 0.05704 0.05710 -0.90673 D33 -2.95897 0.00052 0.00000 0.03308 0.03315 -2.92582 D34 1.05368 0.00021 0.00000 -0.00585 -0.00606 1.04763 D35 -1.93483 0.00054 0.00000 0.00890 0.00860 -1.92623 D36 2.96346 -0.00019 0.00000 0.00098 0.00078 2.96424 D37 -0.02506 0.00013 0.00000 0.01573 0.01544 -0.00962 D38 -0.56378 0.00075 0.00000 -0.04098 -0.04085 -0.60464 D39 2.73089 0.00108 0.00000 -0.02623 -0.02619 2.70469 D40 0.01935 -0.00030 0.00000 -0.00207 -0.00218 0.01717 D41 3.01105 -0.00057 0.00000 -0.01968 -0.02002 2.99104 D42 -2.96873 0.00007 0.00000 0.00226 0.00226 -2.96647 D43 0.02297 -0.00020 0.00000 -0.01535 -0.01558 0.00739 Item Value Threshold Converged? Maximum Force 0.010765 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.085704 0.001800 NO RMS Displacement 0.026883 0.001200 NO Predicted change in Energy=-6.769984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031757 -0.371947 0.047957 2 6 0 2.127623 -0.311454 0.038971 3 6 0 1.041150 2.292741 0.025579 4 6 0 -0.533858 0.915877 0.047055 5 1 0 0.002148 -0.952002 -0.885313 6 1 0 -0.011681 -0.958450 0.976672 7 1 0 -0.909376 1.353592 -0.890502 8 1 0 -0.937684 1.351686 0.971802 9 1 0 0.502953 3.245967 0.121230 10 1 0 2.379508 -1.377389 0.125577 11 6 0 2.325158 0.533968 1.100343 12 1 0 2.774167 0.142751 2.027728 13 6 0 1.805829 1.818412 1.102387 14 1 0 1.860724 2.416955 2.025220 15 1 0 2.050949 0.060940 -0.993784 16 1 0 1.265848 1.980523 -1.006425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.160245 0.000000 3 C 2.872663 2.821779 0.000000 4 C 1.382243 2.930851 2.092096 0.000000 5 H 1.099366 2.404630 3.526700 2.155362 0.000000 6 H 1.098590 2.423738 3.547291 2.156376 1.862047 7 H 2.151372 3.586036 2.350692 1.100736 2.479247 8 H 2.155250 3.610029 2.386777 1.099164 3.104696 9 H 3.657948 3.911722 1.098838 2.551431 4.345904 10 H 2.613644 1.098710 3.907820 3.708495 2.618147 11 C 2.735552 1.371229 2.428390 3.070707 3.398134 12 H 3.472408 2.139971 3.410925 3.932406 4.167539 13 C 3.047329 2.402235 1.403296 2.720741 3.857384 14 H 3.907560 3.385356 2.164647 3.449695 4.824456 15 H 2.368603 1.100518 2.653250 2.914703 2.288101 16 H 2.886107 2.662455 1.101364 2.341417 3.195514 6 7 8 9 10 6 H 0.000000 7 H 3.104469 0.000000 8 H 2.488821 1.862520 0.000000 9 H 4.321313 2.568922 2.527293 0.000000 10 H 2.572481 4.394022 4.378094 4.989679 0.000000 11 C 2.775504 3.885544 3.366202 3.410870 2.146255 12 H 3.174636 4.852905 4.044049 4.292214 2.466730 13 C 3.321161 3.400000 2.785991 2.167503 3.390635 14 H 3.999839 4.160003 3.174204 2.481125 4.274906 15 H 3.029240 3.231894 3.802826 3.712675 1.851948 16 H 3.768596 2.266733 3.027271 1.858754 3.714464 11 12 13 14 15 11 C 0.000000 12 H 1.102136 0.000000 13 C 1.385461 2.145175 0.000000 14 H 2.148659 2.450794 1.101312 0.000000 15 H 2.164328 3.107937 2.746402 3.834238 0.000000 16 H 2.766429 3.854675 2.182876 3.120132 2.073968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.320333 -0.932398 -0.259421 2 6 0 -0.660936 -1.319544 0.509573 3 6 0 -0.095301 1.444960 0.512807 4 6 0 1.565769 0.427853 -0.250871 5 1 0 1.730227 -1.572418 0.534914 6 1 0 1.056625 -1.442228 -1.196135 7 1 0 2.182483 0.865189 0.549143 8 1 0 1.521248 1.002821 -1.186601 9 1 0 0.203106 2.493072 0.371879 10 1 0 -0.746086 -2.405489 0.365921 11 6 0 -1.373845 -0.459125 -0.285229 12 1 0 -2.061731 -0.866981 -1.043629 13 6 0 -1.113181 0.901594 -0.285887 14 1 0 -1.603493 1.540583 -1.037003 15 1 0 -0.271489 -1.014442 1.492621 16 1 0 0.132068 1.019859 1.503057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4090752 3.8199893 2.4459990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1736921838 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112604956421 A.U. after 15 cycles Convg = 0.3429D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000962814 0.001102734 0.000256574 2 6 -0.003077048 -0.009145903 -0.008956495 3 6 0.012706824 -0.006973553 0.016470783 4 6 0.001359980 -0.001101350 -0.000351401 5 1 -0.000461362 -0.000441946 0.000286854 6 1 -0.000169491 -0.000251202 -0.000204335 7 1 -0.002036363 -0.000488148 0.000215543 8 1 -0.000752626 -0.000187013 0.000180230 9 1 0.000557908 -0.000448374 -0.000033493 10 1 0.000169723 -0.000135697 -0.000259450 11 6 0.005797988 -0.004234821 0.006512610 12 1 -0.000040668 0.000058333 0.001005734 13 6 -0.016207485 0.021140361 -0.015677607 14 1 -0.000492779 -0.000114070 -0.000134243 15 1 0.000736521 -0.000000015 -0.000053687 16 1 0.000946064 0.001220666 0.000742384 ------------------------------------------------------------------- Cartesian Forces: Max 0.021140361 RMS 0.005987050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020836411 RMS 0.003030552 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11722 -0.01587 0.00154 0.00781 0.01192 Eigenvalues --- 0.01413 0.01428 0.01993 0.02515 0.02815 Eigenvalues --- 0.02920 0.03044 0.03351 0.03771 0.03878 Eigenvalues --- 0.04130 0.04463 0.05114 0.05207 0.06117 Eigenvalues --- 0.06516 0.06823 0.07589 0.08281 0.08636 Eigenvalues --- 0.09090 0.15635 0.18069 0.23366 0.25760 Eigenvalues --- 0.26617 0.30390 0.30829 0.31731 0.32360 Eigenvalues --- 0.34657 0.36929 0.39552 0.40229 0.40835 Eigenvalues --- 0.42510 0.46429 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 0.66101 0.51392 -0.15901 0.15734 -0.15214 D39 R15 D38 R2 R6 1 0.15135 0.14768 0.13702 -0.13697 -0.13393 RFO step: Lambda0=5.844658819D-05 Lambda=-1.65912956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.07126702 RMS(Int)= 0.00562372 Iteration 2 RMS(Cart)= 0.00499586 RMS(Int)= 0.00107694 Iteration 3 RMS(Cart)= 0.00003270 RMS(Int)= 0.00107633 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00107633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08227 -0.00126 0.00000 -0.07439 -0.07445 4.00782 R2 2.61206 0.00020 0.00000 0.00313 0.00378 2.61584 R3 2.07750 -0.00002 0.00000 0.00736 0.00736 2.08486 R4 2.07603 -0.00004 0.00000 -0.00831 -0.00831 2.06772 R5 2.07626 0.00015 0.00000 0.00188 0.00188 2.07814 R6 2.59125 0.01041 0.00000 0.05971 0.05963 2.65088 R7 2.07968 0.00000 0.00000 -0.00156 -0.00156 2.07812 R8 3.95349 0.00329 0.00000 0.01159 0.01209 3.96557 R9 2.07650 -0.00067 0.00000 0.01132 0.01132 2.08782 R10 2.65184 -0.02084 0.00000 -0.12847 -0.12905 2.52279 R11 2.08128 -0.00085 0.00000 0.00372 0.00372 2.08499 R12 2.08009 0.00032 0.00000 0.01406 0.01406 2.09415 R13 2.07712 0.00035 0.00000 -0.00865 -0.00865 2.06847 R14 2.08274 0.00081 0.00000 -0.00011 -0.00011 2.08263 R15 2.61814 0.01337 0.00000 0.06492 0.06429 2.68244 R16 2.08118 -0.00020 0.00000 0.00109 0.00109 2.08226 A1 1.91454 0.00066 0.00000 0.04120 0.04049 1.95503 A2 1.55121 -0.00130 0.00000 -0.05665 -0.05619 1.49503 A3 1.57100 0.00100 0.00000 0.00578 0.00169 1.57268 A4 2.09698 0.00088 0.00000 -0.07472 -0.07391 2.02306 A5 2.09970 -0.00085 0.00000 0.06906 0.06838 2.16808 A6 2.02128 -0.00020 0.00000 0.00847 0.00841 2.02969 A7 1.77386 0.00122 0.00000 0.01984 0.02068 1.79454 A8 1.72951 -0.00359 0.00000 0.01128 0.01021 1.73971 A9 1.51450 0.00194 0.00000 -0.01857 -0.01829 1.49622 A10 2.09915 0.00154 0.00000 -0.04753 -0.04780 2.05136 A11 2.00229 -0.00035 0.00000 0.01536 0.01540 2.01769 A12 2.12678 -0.00102 0.00000 0.02994 0.03041 2.15720 A13 1.77347 0.00025 0.00000 -0.02633 -0.02585 1.74762 A14 1.75168 0.00057 0.00000 0.04562 0.04579 1.79747 A15 1.54744 0.00040 0.00000 0.06653 0.06412 1.61156 A16 2.08670 -0.00127 0.00000 -0.07375 -0.07380 2.01290 A17 2.01242 -0.00002 0.00000 0.01153 0.01151 2.02393 A18 2.10834 0.00084 0.00000 0.03034 0.02636 2.13470 A19 1.91740 0.00147 0.00000 -0.02567 -0.02598 1.89142 A20 2.08860 -0.00114 0.00000 -0.10881 -0.10986 1.97874 A21 2.09707 0.00067 0.00000 0.07629 0.07662 2.17369 A22 1.55718 0.00178 0.00000 -0.02134 -0.02705 1.53013 A23 1.59508 -0.00185 0.00000 0.03154 0.03079 1.62587 A24 2.01927 -0.00013 0.00000 0.04159 0.04225 2.06153 A25 2.08420 0.00072 0.00000 -0.00438 -0.00422 2.07997 A26 2.11616 -0.00063 0.00000 0.00174 0.00135 2.11752 A27 2.07208 -0.00017 0.00000 0.00154 0.00170 2.07378 A28 2.11354 0.00109 0.00000 0.00398 0.00278 2.11633 A29 2.07881 -0.00071 0.00000 0.00005 0.00019 2.07900 A30 2.07877 -0.00044 0.00000 -0.01078 -0.01066 2.06811 D1 3.06235 -0.00066 0.00000 -0.05092 -0.05034 3.01201 D2 0.90416 -0.00144 0.00000 -0.01045 -0.00950 0.89466 D3 -1.22091 -0.00058 0.00000 -0.03831 -0.03780 -1.25871 D4 -1.09552 -0.00010 0.00000 -0.14663 -0.14698 -1.24251 D5 3.02947 -0.00089 0.00000 -0.10617 -0.10614 2.92333 D6 0.90440 -0.00003 0.00000 -0.13403 -0.13445 0.76995 D7 0.92584 -0.00031 0.00000 -0.13776 -0.13740 0.78844 D8 -1.23235 -0.00109 0.00000 -0.09729 -0.09656 -1.32891 D9 2.92577 -0.00024 0.00000 -0.12516 -0.12486 2.80090 D10 0.00603 -0.00279 0.00000 -0.05235 -0.05300 -0.04697 D11 1.76705 -0.00017 0.00000 -0.14757 -0.14622 1.62083 D12 -1.80681 -0.00180 0.00000 -0.11396 -0.11463 -1.92144 D13 -1.74966 -0.00202 0.00000 0.02664 0.02603 -1.72363 D14 0.01136 0.00060 0.00000 -0.06858 -0.06719 -0.05583 D15 2.72069 -0.00103 0.00000 -0.03497 -0.03560 2.68509 D16 1.78784 -0.00150 0.00000 0.01663 0.01714 1.80498 D17 -2.73432 0.00112 0.00000 -0.07859 -0.07608 -2.81040 D18 -0.02500 -0.00052 0.00000 -0.04498 -0.04449 -0.06948 D19 1.94721 -0.00047 0.00000 0.05211 0.05204 1.99925 D20 -1.03536 0.00018 0.00000 0.05999 0.06022 -0.97514 D21 0.04021 -0.00011 0.00000 0.03813 0.03841 0.07862 D22 -2.94236 0.00054 0.00000 0.04600 0.04659 -2.89578 D23 -2.73280 -0.00060 0.00000 0.04246 0.04222 -2.69058 D24 0.56781 0.00005 0.00000 0.05033 0.05040 0.61821 D25 -3.05350 -0.00054 0.00000 0.11015 0.11028 -2.94322 D26 1.11040 -0.00034 0.00000 0.24208 0.24195 1.35235 D27 -0.90869 -0.00025 0.00000 0.20102 0.20080 -0.70789 D28 -0.90086 -0.00161 0.00000 0.03785 0.03737 -0.86349 D29 -3.02015 -0.00141 0.00000 0.16978 0.16904 -2.85111 D30 1.24395 -0.00132 0.00000 0.12872 0.12789 1.37184 D31 1.21256 -0.00063 0.00000 0.08585 0.08718 1.29974 D32 -0.90673 -0.00042 0.00000 0.21778 0.21885 -0.68788 D33 -2.92582 -0.00033 0.00000 0.17672 0.17770 -2.74811 D34 1.04763 -0.00045 0.00000 -0.00873 -0.00816 1.03946 D35 -1.92623 -0.00001 0.00000 0.03887 0.03951 -1.88673 D36 2.96424 -0.00027 0.00000 -0.03968 -0.03995 2.92429 D37 -0.00962 0.00017 0.00000 0.00793 0.00772 -0.00190 D38 -0.60464 -0.00147 0.00000 -0.12272 -0.12330 -0.72794 D39 2.70469 -0.00103 0.00000 -0.07512 -0.07564 2.62905 D40 0.01717 -0.00060 0.00000 -0.04461 -0.04505 -0.02788 D41 2.99104 -0.00107 0.00000 -0.09119 -0.09142 2.89962 D42 -2.96647 -0.00004 0.00000 -0.03626 -0.03638 -3.00285 D43 0.00739 -0.00050 0.00000 -0.08284 -0.08274 -0.07535 Item Value Threshold Converged? Maximum Force 0.020836 0.000450 NO RMS Force 0.003031 0.000300 NO Maximum Displacement 0.263178 0.001800 NO RMS Displacement 0.072606 0.001200 NO Predicted change in Energy=-7.698659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026417 -0.362480 0.085996 2 6 0 2.093543 -0.353872 0.025263 3 6 0 1.040242 2.285660 0.066805 4 6 0 -0.551425 0.918096 0.061140 5 1 0 0.031348 -0.878852 -0.887252 6 1 0 -0.000426 -0.999752 0.975075 7 1 0 -0.794169 1.273983 -0.959877 8 1 0 -1.049122 1.401390 0.907805 9 1 0 0.489742 3.223782 0.260498 10 1 0 2.346653 -1.411357 0.189620 11 6 0 2.355732 0.545523 1.069366 12 1 0 2.867777 0.182522 1.975248 13 6 0 1.803731 1.853276 1.072968 14 1 0 1.841712 2.437320 2.006565 15 1 0 1.980233 -0.050088 -1.025545 16 1 0 1.282549 2.077018 -0.989177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120847 0.000000 3 C 2.854956 2.842234 0.000000 4 C 1.384242 2.935140 2.098492 0.000000 5 H 1.103263 2.315369 3.455752 2.113786 0.000000 6 H 1.094190 2.388307 3.563969 2.194771 1.866517 7 H 2.088374 3.458221 2.332944 1.108177 2.306827 8 H 2.198302 3.706234 2.419640 1.094585 3.096635 9 H 3.627416 3.927738 1.104827 2.537708 4.284747 10 H 2.596603 1.099706 3.922974 3.720446 2.608420 11 C 2.732420 1.402785 2.400774 3.099498 3.355586 12 H 3.498951 2.165548 3.377162 3.986956 4.167223 13 C 3.038607 2.460321 1.335003 2.728574 3.801095 14 H 3.875225 3.432161 2.104287 3.437997 4.759053 15 H 2.315116 1.099692 2.744545 2.920198 2.122293 16 H 2.969939 2.756089 1.103331 2.410337 3.211395 6 7 8 9 10 6 H 0.000000 7 H 3.089327 0.000000 8 H 2.621025 1.889304 0.000000 9 H 4.311511 2.634285 2.471481 0.000000 10 H 2.509012 4.289192 4.467508 4.993762 0.000000 11 C 2.819264 3.817114 3.514490 3.362924 2.145557 12 H 3.259556 4.818308 4.238770 4.224297 2.449589 13 C 3.377031 3.349197 2.893139 2.065178 3.425332 14 H 4.033722 4.135335 3.261495 2.344162 4.285857 15 H 2.971087 3.074863 3.875774 3.820169 1.861168 16 H 3.869215 2.226765 3.080861 1.872244 3.832838 11 12 13 14 15 11 C 0.000000 12 H 1.102081 0.000000 13 C 1.419484 2.176631 0.000000 14 H 2.172890 2.477479 1.101886 0.000000 15 H 2.210069 3.137930 2.838609 3.924293 0.000000 16 H 2.781151 3.858740 2.138722 3.068705 2.238898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.352427 -0.845506 -0.280452 2 6 0 -0.549184 -1.395145 0.480970 3 6 0 -0.196487 1.425101 0.491547 4 6 0 1.552391 0.523560 -0.238055 5 1 0 1.764462 -1.419407 0.566928 6 1 0 1.151300 -1.409968 -1.195976 7 1 0 2.059952 0.865323 0.685869 8 1 0 1.591925 1.172595 -1.118571 9 1 0 0.024259 2.484787 0.270240 10 1 0 -0.602424 -2.469463 0.252149 11 6 0 -1.361861 -0.531481 -0.268327 12 1 0 -2.070581 -0.957752 -0.996743 13 6 0 -1.153697 0.872614 -0.257280 14 1 0 -1.653325 1.484165 -1.025739 15 1 0 -0.136652 -1.139278 1.467718 16 1 0 0.009550 1.094140 1.523707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802691 3.8551932 2.4263078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1220601066 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120536875933 A.U. after 14 cycles Convg = 0.7242D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004194080 0.002283568 -0.001767045 2 6 0.008302820 0.019246384 0.024264598 3 6 -0.026495619 0.033293089 -0.038835233 4 6 0.006694615 -0.008565436 -0.010629553 5 1 -0.002591905 -0.005321336 0.001786701 6 1 -0.002881161 0.001373844 0.002286303 7 1 -0.006945381 0.004870255 0.005213312 8 1 0.001684626 -0.001564094 0.000749946 9 1 -0.003299207 0.000891094 -0.007786475 10 1 0.000095053 0.000088081 -0.002411457 11 6 -0.008886959 0.000520115 -0.019234252 12 1 -0.002346237 0.000728488 -0.000854371 13 6 0.039013298 -0.046332549 0.041122067 14 1 0.002727974 -0.001910062 0.002924587 15 1 0.003400063 0.003031051 0.002069610 16 1 -0.004277900 -0.002632494 0.001101261 ------------------------------------------------------------------- Cartesian Forces: Max 0.046332549 RMS 0.014949550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059491607 RMS 0.007972016 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11718 -0.00322 0.00577 0.00785 0.01196 Eigenvalues --- 0.01425 0.01500 0.01990 0.02507 0.02851 Eigenvalues --- 0.03015 0.03053 0.03470 0.03803 0.03918 Eigenvalues --- 0.04149 0.04487 0.05120 0.05255 0.06134 Eigenvalues --- 0.06508 0.06813 0.07629 0.08275 0.08658 Eigenvalues --- 0.09028 0.15662 0.18197 0.23403 0.25760 Eigenvalues --- 0.26629 0.30395 0.30831 0.31952 0.32382 Eigenvalues --- 0.34656 0.39316 0.39553 0.40241 0.40850 Eigenvalues --- 0.45847 0.48173 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 -0.66011 -0.51333 0.16094 -0.15736 0.15145 R15 D39 R2 D38 D24 1 -0.14978 -0.14911 0.13694 -0.13335 0.13021 RFO step: Lambda0=1.830644667D-05 Lambda=-1.46572391D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07866452 RMS(Int)= 0.01174292 Iteration 2 RMS(Cart)= 0.01025097 RMS(Int)= 0.00084967 Iteration 3 RMS(Cart)= 0.00014525 RMS(Int)= 0.00083635 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00083635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00782 0.00876 0.00000 0.00789 0.00825 4.01607 R2 2.61584 -0.00152 0.00000 -0.00247 -0.00223 2.61361 R3 2.08486 0.00078 0.00000 -0.00561 -0.00561 2.07925 R4 2.06772 0.00099 0.00000 0.00640 0.00640 2.07412 R5 2.07814 -0.00042 0.00000 -0.00060 -0.00060 2.07754 R6 2.65088 -0.02602 0.00000 -0.03133 -0.03146 2.61942 R7 2.07812 -0.00149 0.00000 0.00109 0.00109 2.07921 R8 3.96557 0.00191 0.00000 0.02368 0.02347 3.98904 R9 2.08782 0.00104 0.00000 -0.00889 -0.00889 2.07893 R10 2.52279 0.05949 0.00000 0.07950 0.07938 2.60217 R11 2.08499 -0.00150 0.00000 -0.00351 -0.00351 2.08148 R12 2.09415 -0.00172 0.00000 -0.01110 -0.01110 2.08305 R13 2.06847 -0.00088 0.00000 0.00734 0.00734 2.07581 R14 2.08263 -0.00203 0.00000 -0.00060 -0.00060 2.08203 R15 2.68244 -0.02208 0.00000 -0.03653 -0.03676 2.64567 R16 2.08226 0.00156 0.00000 -0.00089 -0.00089 2.08137 A1 1.95503 -0.00100 0.00000 -0.02688 -0.02909 1.92594 A2 1.49503 0.00555 0.00000 0.04923 0.04978 1.54480 A3 1.57268 -0.00196 0.00000 -0.00817 -0.00971 1.56298 A4 2.02306 -0.00028 0.00000 0.05770 0.05825 2.08132 A5 2.16808 -0.00003 0.00000 -0.04976 -0.05017 2.11791 A6 2.02969 -0.00050 0.00000 -0.01034 -0.01037 2.01932 A7 1.79454 -0.00191 0.00000 -0.01261 -0.01184 1.78270 A8 1.73971 0.00501 0.00000 0.00100 -0.00051 1.73920 A9 1.49622 0.00020 0.00000 0.02068 0.02122 1.51744 A10 2.05136 -0.00235 0.00000 0.03255 0.03261 2.08397 A11 2.01769 0.00051 0.00000 -0.01243 -0.01247 2.00522 A12 2.15720 0.00066 0.00000 -0.02552 -0.02539 2.13181 A13 1.74762 0.00170 0.00000 0.01997 0.02222 1.76984 A14 1.79747 -0.00945 0.00000 -0.05935 -0.06012 1.73736 A15 1.61156 0.00016 0.00000 -0.03324 -0.03533 1.57623 A16 2.01290 0.00784 0.00000 0.06640 0.06633 2.07923 A17 2.02393 -0.00336 0.00000 -0.01207 -0.01233 2.01160 A18 2.13470 -0.00083 0.00000 -0.01897 -0.02168 2.11302 A19 1.89142 0.00208 0.00000 0.01991 0.01649 1.90792 A20 1.97874 0.00708 0.00000 0.09021 0.08922 2.06795 A21 2.17369 -0.00523 0.00000 -0.07065 -0.06996 2.10373 A22 1.53013 -0.00355 0.00000 0.03475 0.03242 1.56255 A23 1.62587 0.00252 0.00000 -0.01996 -0.01955 1.60632 A24 2.06153 -0.00237 0.00000 -0.03052 -0.03018 2.03134 A25 2.07997 -0.00212 0.00000 0.00351 0.00368 2.08366 A26 2.11752 0.00570 0.00000 0.00183 0.00129 2.11880 A27 2.07378 -0.00360 0.00000 -0.00402 -0.00378 2.07001 A28 2.11633 -0.00043 0.00000 -0.00994 -0.01069 2.10564 A29 2.07900 0.00424 0.00000 0.01174 0.01196 2.09097 A30 2.06811 -0.00379 0.00000 0.00492 0.00482 2.07293 D1 3.01201 0.00122 0.00000 -0.02679 -0.02643 2.98558 D2 0.89466 0.00255 0.00000 -0.05804 -0.05740 0.83726 D3 -1.25871 0.00174 0.00000 -0.03537 -0.03504 -1.29375 D4 -1.24251 0.00310 0.00000 0.05307 0.05285 -1.18966 D5 2.92333 0.00443 0.00000 0.02182 0.02188 2.94520 D6 0.76995 0.00362 0.00000 0.04448 0.04424 0.81420 D7 0.78844 0.00257 0.00000 0.04162 0.04163 0.83007 D8 -1.32891 0.00390 0.00000 0.01037 0.01065 -1.31826 D9 2.80090 0.00309 0.00000 0.03304 0.03302 2.83392 D10 -0.04697 0.00686 0.00000 0.12208 0.12136 0.07439 D11 1.62083 0.00640 0.00000 0.20532 0.20559 1.82642 D12 -1.92144 0.00472 0.00000 0.17220 0.17189 -1.74954 D13 -1.72363 0.00085 0.00000 0.05074 0.05037 -1.67326 D14 -0.05583 0.00039 0.00000 0.13397 0.13460 0.07877 D15 2.68509 -0.00129 0.00000 0.10085 0.10091 2.78599 D16 1.80498 0.00336 0.00000 0.05811 0.05807 1.86305 D17 -2.81040 0.00290 0.00000 0.14134 0.14230 -2.66810 D18 -0.06948 0.00122 0.00000 0.10822 0.10860 0.03912 D19 1.99925 -0.00113 0.00000 -0.05271 -0.05262 1.94663 D20 -0.97514 -0.00060 0.00000 -0.06154 -0.06079 -1.03593 D21 0.07862 -0.00108 0.00000 -0.05045 -0.05044 0.02818 D22 -2.89578 -0.00055 0.00000 -0.05928 -0.05860 -2.95438 D23 -2.69058 0.00258 0.00000 -0.03166 -0.03222 -2.72280 D24 0.61821 0.00312 0.00000 -0.04049 -0.04039 0.57782 D25 -2.94322 0.00092 0.00000 -0.16820 -0.16832 -3.11154 D26 1.35235 -0.00556 0.00000 -0.27775 -0.27799 1.07436 D27 -0.70789 -0.00300 0.00000 -0.24893 -0.24910 -0.95699 D28 -0.86349 0.00685 0.00000 -0.10907 -0.10979 -0.97328 D29 -2.85111 0.00036 0.00000 -0.21861 -0.21946 -3.07057 D30 1.37184 0.00293 0.00000 -0.18979 -0.19057 1.18127 D31 1.29974 0.00410 0.00000 -0.15120 -0.15045 1.14930 D32 -0.68788 -0.00239 0.00000 -0.26075 -0.26012 -0.94799 D33 -2.74811 0.00018 0.00000 -0.23193 -0.23122 -2.97934 D34 1.03946 -0.00181 0.00000 0.00822 0.00767 1.04714 D35 -1.88673 -0.00141 0.00000 -0.02861 -0.02880 -1.91553 D36 2.92429 -0.00212 0.00000 0.02402 0.02279 2.94708 D37 -0.00190 -0.00173 0.00000 -0.01281 -0.01369 -0.01559 D38 -0.72794 0.00482 0.00000 0.09719 0.09635 -0.63158 D39 2.62905 0.00521 0.00000 0.06036 0.05988 2.68894 D40 -0.02788 0.00070 0.00000 0.04954 0.04886 0.02098 D41 2.89962 0.00127 0.00000 0.08698 0.08584 2.98546 D42 -3.00285 0.00110 0.00000 0.04004 0.04006 -2.96279 D43 -0.07535 0.00166 0.00000 0.07748 0.07704 0.00169 Item Value Threshold Converged? Maximum Force 0.059492 0.000450 NO RMS Force 0.007972 0.000300 NO Maximum Displacement 0.305476 0.001800 NO RMS Displacement 0.084624 0.001200 NO Predicted change in Energy=-9.135709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020580 -0.374611 0.027636 2 6 0 2.103995 -0.326324 0.047006 3 6 0 1.058064 2.296822 0.014444 4 6 0 -0.531346 0.909433 0.084261 5 1 0 0.028614 -0.891358 -0.942517 6 1 0 -0.005342 -1.022629 0.913366 7 1 0 -0.945616 1.351516 -0.836616 8 1 0 -0.901250 1.321584 1.032911 9 1 0 0.517538 3.251276 0.098847 10 1 0 2.358365 -1.389245 0.165968 11 6 0 2.306945 0.544636 1.106073 12 1 0 2.745184 0.164124 2.042578 13 6 0 1.799083 1.849139 1.085249 14 1 0 1.854686 2.454375 2.003786 15 1 0 2.046874 0.022371 -0.994984 16 1 0 1.296486 1.981059 -1.013511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.125212 0.000000 3 C 2.881007 2.824168 0.000000 4 C 1.383061 2.910929 2.110911 0.000000 5 H 1.100292 2.367619 3.484254 2.147249 0.000000 6 H 1.097579 2.384266 3.599674 2.167248 1.860829 7 H 2.140593 3.591109 2.373318 1.102302 2.447616 8 H 2.159453 3.566386 2.413976 1.098469 3.108709 9 H 3.666292 3.913918 1.100125 2.566047 4.299407 10 H 2.589980 1.099389 3.911628 3.693376 2.627616 11 C 2.724962 1.386140 2.412781 3.038597 3.383724 12 H 3.464056 2.152666 3.392359 3.889234 4.171880 13 C 3.061827 2.429724 1.377009 2.704797 3.841447 14 H 3.927462 3.409315 2.148701 3.429953 4.817589 15 H 2.340451 1.100270 2.677651 2.932383 2.216083 16 H 2.892720 2.664730 1.101472 2.386305 3.140592 6 7 8 9 10 6 H 0.000000 7 H 3.095662 0.000000 8 H 2.512425 1.870293 0.000000 9 H 4.382135 2.573907 2.570826 0.000000 10 H 2.506017 4.408314 4.327271 4.992753 0.000000 11 C 2.800023 3.873532 3.301745 3.397408 2.150892 12 H 3.201390 4.829251 3.956719 4.274459 2.466627 13 C 3.395961 3.387413 2.751882 2.140405 3.412478 14 H 4.091244 4.138342 3.133848 2.460043 4.290068 15 H 2.990889 3.278217 3.806803 3.736464 1.854048 16 H 3.798652 2.335516 3.074540 1.859449 3.725279 11 12 13 14 15 11 C 0.000000 12 H 1.101764 0.000000 13 C 1.400031 2.156586 0.000000 14 H 2.158131 2.457588 1.101414 0.000000 15 H 2.180559 3.120018 2.779542 3.865773 0.000000 16 H 2.752631 3.839226 2.162129 3.104786 2.097590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.465945 -0.688107 -0.231593 2 6 0 -0.390917 -1.424458 0.493924 3 6 0 -0.369059 1.399435 0.526781 4 6 0 1.448472 0.693911 -0.282393 5 1 0 1.961919 -1.188823 0.613354 6 1 0 1.342354 -1.294411 -1.138125 7 1 0 1.999592 1.255376 0.489679 8 1 0 1.272858 1.215253 -1.233181 9 1 0 -0.259057 2.485961 0.393989 10 1 0 -0.293089 -2.506181 0.323745 11 6 0 -1.258238 -0.686882 -0.296721 12 1 0 -1.856836 -1.199872 -1.066400 13 6 0 -1.256237 0.712926 -0.271826 14 1 0 -1.853464 1.257280 -1.020231 15 1 0 -0.070918 -1.081436 1.489179 16 1 0 -0.083164 1.015907 1.518957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3836282 3.8563913 2.4541841 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2233457285 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112225897865 A.U. after 14 cycles Convg = 0.8438D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606312 0.001258555 -0.000487620 2 6 0.001502470 0.003785600 0.006188241 3 6 -0.001965871 0.005420558 -0.003399443 4 6 0.001108332 -0.002575544 -0.002827198 5 1 -0.002600585 -0.001776660 0.000226046 6 1 -0.000956433 0.000337948 0.000909305 7 1 -0.000576795 0.001380535 0.001899240 8 1 -0.000691123 -0.000088486 -0.000373782 9 1 -0.000293296 -0.000250632 -0.001534197 10 1 -0.000154910 0.000247928 -0.000571415 11 6 0.000800587 -0.001670300 -0.005046756 12 1 -0.000468034 0.000201398 0.000030977 13 6 0.003512449 -0.006429577 0.003657962 14 1 -0.000099100 -0.000615793 0.000494220 15 1 0.001948213 0.001023821 0.000512843 16 1 -0.001672216 -0.000249352 0.000321578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429577 RMS 0.002253989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006524808 RMS 0.001307904 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11604 -0.00496 0.00486 0.00798 0.01323 Eigenvalues --- 0.01430 0.01507 0.01998 0.02514 0.02858 Eigenvalues --- 0.03042 0.03088 0.03456 0.03849 0.04039 Eigenvalues --- 0.04153 0.04465 0.05114 0.05319 0.06134 Eigenvalues --- 0.06535 0.06814 0.07641 0.08326 0.08648 Eigenvalues --- 0.09074 0.15681 0.18223 0.23449 0.25765 Eigenvalues --- 0.26674 0.30390 0.30832 0.31969 0.32389 Eigenvalues --- 0.34663 0.39487 0.39553 0.40243 0.40856 Eigenvalues --- 0.46001 0.49561 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.66476 0.50528 0.16762 -0.15645 -0.15335 R15 D39 R2 D24 D38 1 0.14902 0.14747 -0.13673 -0.13321 0.13157 RFO step: Lambda0=1.797795125D-05 Lambda=-4.95910780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07704005 RMS(Int)= 0.00744054 Iteration 2 RMS(Cart)= 0.00688354 RMS(Int)= 0.00090138 Iteration 3 RMS(Cart)= 0.00005803 RMS(Int)= 0.00089960 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01607 0.00339 0.00000 -0.06176 -0.06215 3.95392 R2 2.61361 -0.00051 0.00000 -0.00367 -0.00358 2.61003 R3 2.07925 0.00052 0.00000 -0.00725 -0.00725 2.07201 R4 2.07412 0.00052 0.00000 0.00344 0.00344 2.07756 R5 2.07754 -0.00034 0.00000 -0.00221 -0.00221 2.07533 R6 2.61942 -0.00642 0.00000 -0.00285 -0.00331 2.61612 R7 2.07921 -0.00026 0.00000 -0.00067 -0.00067 2.07854 R8 3.98904 0.00026 0.00000 0.04580 0.04628 4.03533 R9 2.07893 -0.00019 0.00000 -0.00127 -0.00127 2.07766 R10 2.60217 0.00652 0.00000 -0.00072 -0.00039 2.60178 R11 2.08148 -0.00059 0.00000 0.00281 0.00281 2.08429 R12 2.08305 -0.00082 0.00000 -0.00425 -0.00425 2.07880 R13 2.07581 -0.00012 0.00000 0.00588 0.00588 2.08169 R14 2.08203 -0.00023 0.00000 -0.00201 -0.00201 2.08003 R15 2.64567 -0.00249 0.00000 0.01589 0.01577 2.66144 R16 2.08137 0.00007 0.00000 -0.00179 -0.00179 2.07958 A1 1.92594 -0.00050 0.00000 0.01619 0.01215 1.93809 A2 1.54480 0.00208 0.00000 -0.01415 -0.01344 1.53136 A3 1.56298 0.00000 0.00000 -0.00954 -0.00784 1.55514 A4 2.08132 -0.00019 0.00000 0.05640 0.05637 2.13769 A5 2.11791 -0.00039 0.00000 -0.04364 -0.04304 2.07487 A6 2.01932 0.00002 0.00000 -0.01087 -0.01101 2.00831 A7 1.78270 -0.00036 0.00000 0.01321 0.01552 1.79822 A8 1.73920 0.00064 0.00000 -0.03625 -0.03858 1.70062 A9 1.51744 0.00095 0.00000 0.00906 0.00817 1.52561 A10 2.08397 -0.00013 0.00000 0.03303 0.03330 2.11727 A11 2.00522 0.00012 0.00000 -0.00045 -0.00057 2.00465 A12 2.13181 -0.00046 0.00000 -0.02835 -0.02828 2.10352 A13 1.76984 0.00027 0.00000 0.02438 0.02553 1.79537 A14 1.73736 -0.00166 0.00000 -0.01387 -0.01525 1.72211 A15 1.57623 -0.00023 0.00000 -0.02014 -0.02074 1.55548 A16 2.07923 0.00148 0.00000 0.02641 0.02610 2.10533 A17 2.01160 -0.00080 0.00000 -0.00791 -0.00775 2.00385 A18 2.11302 -0.00002 0.00000 -0.01547 -0.01524 2.09778 A19 1.90792 0.00056 0.00000 -0.00956 -0.01349 1.89442 A20 2.06795 0.00181 0.00000 0.04693 0.04633 2.11429 A21 2.10373 -0.00099 0.00000 -0.03807 -0.03801 2.06571 A22 1.56255 -0.00108 0.00000 0.06376 0.06406 1.62661 A23 1.60632 0.00050 0.00000 -0.03460 -0.03483 1.57149 A24 2.03134 -0.00088 0.00000 -0.01658 -0.01599 2.01535 A25 2.08366 0.00004 0.00000 0.00915 0.00945 2.09311 A26 2.11880 0.00052 0.00000 -0.01293 -0.01342 2.10538 A27 2.07001 -0.00062 0.00000 0.00417 0.00423 2.07424 A28 2.10564 0.00115 0.00000 0.00058 0.00062 2.10626 A29 2.09097 -0.00003 0.00000 0.00360 0.00308 2.09405 A30 2.07293 -0.00113 0.00000 0.00312 0.00252 2.07544 D1 2.98558 0.00006 0.00000 0.17879 0.17909 -3.11851 D2 0.83726 0.00009 0.00000 0.15195 0.15236 0.98962 D3 -1.29375 0.00037 0.00000 0.18079 0.18109 -1.11266 D4 -1.18966 0.00062 0.00000 0.23710 0.23712 -0.95253 D5 2.94520 0.00065 0.00000 0.21025 0.21040 -3.12759 D6 0.81420 0.00093 0.00000 0.23910 0.23912 1.05332 D7 0.83007 0.00060 0.00000 0.22684 0.22682 1.05688 D8 -1.31826 0.00063 0.00000 0.19999 0.20009 -1.11817 D9 2.83392 0.00091 0.00000 0.22884 0.22882 3.06273 D10 0.07439 0.00134 0.00000 -0.14715 -0.14727 -0.07288 D11 1.82642 0.00118 0.00000 -0.05349 -0.05366 1.77276 D12 -1.74954 0.00082 0.00000 -0.07692 -0.07702 -1.82656 D13 -1.67326 -0.00083 0.00000 -0.16676 -0.16653 -1.83979 D14 0.07877 -0.00099 0.00000 -0.07310 -0.07292 0.00585 D15 2.78599 -0.00135 0.00000 -0.09653 -0.09628 2.68972 D16 1.86305 0.00079 0.00000 -0.17038 -0.17084 1.69221 D17 -2.66810 0.00063 0.00000 -0.07673 -0.07723 -2.74534 D18 0.03912 0.00027 0.00000 -0.10016 -0.10059 -0.06147 D19 1.94663 -0.00037 0.00000 -0.03715 -0.03620 1.91043 D20 -1.03593 0.00010 0.00000 -0.04042 -0.03851 -1.07445 D21 0.02818 -0.00030 0.00000 -0.04190 -0.04137 -0.01319 D22 -2.95438 0.00017 0.00000 -0.04517 -0.04369 -2.99807 D23 -2.72280 0.00109 0.00000 -0.05495 -0.05505 -2.77786 D24 0.57782 0.00156 0.00000 -0.05822 -0.05737 0.52045 D25 -3.11154 0.00040 0.00000 0.07307 0.07241 -3.03913 D26 1.07436 -0.00123 0.00000 -0.00118 -0.00157 1.07279 D27 -0.95699 -0.00031 0.00000 0.01343 0.01364 -0.94335 D28 -0.97328 0.00149 0.00000 0.10457 0.10349 -0.86980 D29 -3.07057 -0.00013 0.00000 0.03032 0.02951 -3.04107 D30 1.18127 0.00078 0.00000 0.04493 0.04471 1.22598 D31 1.14930 0.00124 0.00000 0.08322 0.08278 1.23208 D32 -0.94799 -0.00038 0.00000 0.00897 0.00880 -0.93919 D33 -2.97934 0.00053 0.00000 0.02358 0.02401 -2.95533 D34 1.04714 -0.00016 0.00000 0.01342 0.01185 1.05898 D35 -1.91553 0.00008 0.00000 -0.03434 -0.03496 -1.95049 D36 2.94708 -0.00036 0.00000 0.04349 0.04246 2.98954 D37 -0.01559 -0.00012 0.00000 -0.00426 -0.00434 -0.01993 D38 -0.63158 0.00116 0.00000 0.04968 0.04891 -0.58268 D39 2.68894 0.00140 0.00000 0.00193 0.00210 2.69104 D40 0.02098 0.00020 0.00000 -0.02935 -0.02910 -0.00813 D41 2.98546 0.00007 0.00000 0.01797 0.01727 3.00273 D42 -2.96279 0.00060 0.00000 -0.03306 -0.03188 -2.99467 D43 0.00169 0.00048 0.00000 0.01427 0.01449 0.01619 Item Value Threshold Converged? Maximum Force 0.006525 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.277118 0.001800 NO RMS Displacement 0.080634 0.001200 NO Predicted change in Energy=-1.939755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002343 -0.367869 0.072901 2 6 0 2.092694 -0.310601 0.002395 3 6 0 1.073386 2.314466 0.036289 4 6 0 -0.530785 0.905113 0.018948 5 1 0 0.034310 -1.030342 -0.800213 6 1 0 0.066306 -0.875985 1.045732 7 1 0 -0.954131 1.305481 -0.914115 8 1 0 -0.928705 1.345468 0.946974 9 1 0 0.550709 3.279565 0.100969 10 1 0 2.370506 -1.372789 0.028047 11 6 0 2.286612 0.510462 1.100022 12 1 0 2.715727 0.097507 2.025697 13 6 0 1.771405 1.821124 1.115626 14 1 0 1.825388 2.402986 2.048125 15 1 0 1.997210 0.118130 -1.006015 16 1 0 1.338724 1.999452 -0.986882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.092324 0.000000 3 C 2.888494 2.816223 0.000000 4 C 1.381167 2.891518 2.135402 0.000000 5 H 1.096458 2.323608 3.600994 2.176315 0.000000 6 H 1.099397 2.348289 3.494591 2.140821 1.852663 7 H 2.165443 3.568593 2.456043 1.100055 2.538909 8 H 2.136909 3.572625 2.403472 1.101583 3.102343 9 H 3.688533 3.908545 1.099450 2.610437 4.433295 10 H 2.572950 1.098217 3.908764 3.688687 2.502219 11 C 2.654116 1.384389 2.420305 3.043386 3.325333 12 H 3.375269 2.156032 3.401461 3.901168 4.055590 13 C 3.001425 2.426265 1.376802 2.709587 3.849520 14 H 3.860394 3.408815 2.149611 3.451483 4.807154 15 H 2.319428 1.099917 2.600719 2.839128 2.283488 16 H 2.917750 2.623639 1.102958 2.388375 3.303937 6 7 8 9 10 6 H 0.000000 7 H 3.105009 0.000000 8 H 2.436115 1.861692 0.000000 9 H 4.289035 2.681781 2.577814 0.000000 10 H 2.567457 4.371957 4.372430 4.996136 0.000000 11 C 2.618194 3.897591 3.325496 3.417514 2.168595 12 H 2.987884 4.854848 4.000367 4.303182 2.504307 13 C 3.191653 3.437191 2.746869 2.155615 3.426781 14 H 3.853675 4.207744 3.148953 2.486888 4.316751 15 H 2.987694 3.182555 3.725789 3.648623 1.852424 16 H 3.744156 2.396680 3.051021 1.855553 3.669695 11 12 13 14 15 11 C 0.000000 12 H 1.100702 0.000000 13 C 1.408374 2.165832 0.000000 14 H 2.166396 2.471525 1.100469 0.000000 15 H 2.161729 3.115762 2.729934 3.818097 0.000000 16 H 2.733267 3.819576 2.153962 3.100153 1.993324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.415362 -0.700660 -0.275376 2 6 0 -0.381459 -1.400233 0.536937 3 6 0 -0.384195 1.415905 0.515284 4 6 0 1.474349 0.678641 -0.234513 5 1 0 1.939580 -1.334178 0.449931 6 1 0 1.158259 -1.193287 -1.224001 7 1 0 2.062288 1.200333 0.535088 8 1 0 1.318775 1.236962 -1.171294 9 1 0 -0.277361 2.504756 0.406735 10 1 0 -0.279101 -2.491078 0.461695 11 6 0 -1.238690 -0.699077 -0.293767 12 1 0 -1.824627 -1.234623 -1.056272 13 6 0 -1.234132 0.709240 -0.305578 14 1 0 -1.828443 1.236877 -1.066778 15 1 0 -0.057297 -0.970478 1.496128 16 1 0 -0.119479 1.021822 1.510845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3686271 3.9078577 2.4870233 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4857996313 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113285525999 A.U. after 14 cycles Convg = 0.5386D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002184819 -0.001528130 0.002243165 2 6 0.003161303 0.005847466 0.004011011 3 6 -0.000385054 0.002103214 -0.004381715 4 6 -0.001765394 -0.001486151 0.001368886 5 1 -0.003686100 0.000079085 -0.002932026 6 1 -0.003143512 -0.002422870 0.001043882 7 1 0.002690672 0.000177932 0.000514038 8 1 -0.000107660 0.001623346 -0.001469086 9 1 -0.000610574 -0.001420433 0.000378905 10 1 0.000033003 0.000493744 0.001488216 11 6 -0.000439468 0.005742468 -0.003122473 12 1 -0.000279087 0.000497989 0.000008394 13 6 0.007208078 -0.008617427 0.002010605 14 1 -0.000931919 -0.001267878 0.001055180 15 1 0.003345689 -0.000831504 -0.002315314 16 1 -0.002905159 0.001009148 0.000098332 ------------------------------------------------------------------- Cartesian Forces: Max 0.008617427 RMS 0.002752116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008730030 RMS 0.001914615 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11488 -0.00031 0.00786 0.01046 0.01307 Eigenvalues --- 0.01433 0.01685 0.02022 0.02513 0.02842 Eigenvalues --- 0.03024 0.03268 0.03413 0.03869 0.04101 Eigenvalues --- 0.04454 0.04595 0.05113 0.05905 0.06220 Eigenvalues --- 0.06511 0.06914 0.07884 0.08558 0.08633 Eigenvalues --- 0.09138 0.15694 0.18184 0.23641 0.25767 Eigenvalues --- 0.26694 0.30399 0.30831 0.31977 0.32392 Eigenvalues --- 0.34808 0.39541 0.39598 0.40265 0.40881 Eigenvalues --- 0.46279 0.50423 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.67502 0.48291 0.17009 -0.16008 -0.15976 R15 D39 D24 R2 D38 1 0.15654 0.14514 -0.14103 -0.13885 0.13397 RFO step: Lambda0=4.302391916D-05 Lambda=-3.61094273D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.10428292 RMS(Int)= 0.01259402 Iteration 2 RMS(Cart)= 0.01121578 RMS(Int)= 0.00218492 Iteration 3 RMS(Cart)= 0.00014178 RMS(Int)= 0.00218031 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00218031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95392 0.00873 0.00000 0.10788 0.10739 4.06131 R2 2.61003 0.00008 0.00000 0.00741 0.00564 2.61566 R3 2.07201 0.00218 0.00000 0.00847 0.00847 2.08047 R4 2.07756 0.00186 0.00000 0.00187 0.00187 2.07943 R5 2.07533 -0.00043 0.00000 -0.00060 -0.00060 2.07473 R6 2.61612 -0.00327 0.00000 0.01358 0.01482 2.63094 R7 2.07854 0.00151 0.00000 0.00240 0.00240 2.08094 R8 4.03533 -0.00040 0.00000 -0.07989 -0.08070 3.95463 R9 2.07766 -0.00093 0.00000 -0.00001 -0.00001 2.07765 R10 2.60178 0.00479 0.00000 0.02343 0.02408 2.62586 R11 2.08429 -0.00108 0.00000 -0.00448 -0.00448 2.07981 R12 2.07880 -0.00141 0.00000 0.00002 0.00002 2.07882 R13 2.08169 -0.00055 0.00000 -0.00581 -0.00581 2.07588 R14 2.08003 -0.00029 0.00000 0.00045 0.00045 2.08048 R15 2.66144 -0.00857 0.00000 -0.03008 -0.02822 2.63322 R16 2.07958 0.00018 0.00000 0.00175 0.00175 2.08134 A1 1.93809 -0.00473 0.00000 -0.10206 -0.10870 1.82939 A2 1.53136 0.00427 0.00000 0.03201 0.03037 1.56174 A3 1.55514 0.00297 0.00000 0.13661 0.13854 1.69368 A4 2.13769 -0.00141 0.00000 -0.04820 -0.04748 2.09021 A5 2.07487 0.00003 0.00000 -0.01330 -0.01024 2.06463 A6 2.00831 0.00065 0.00000 0.04456 0.03945 2.04777 A7 1.79822 -0.00142 0.00000 0.00768 0.00821 1.80643 A8 1.70062 0.00245 0.00000 0.00312 0.00056 1.70118 A9 1.52561 0.00162 0.00000 0.00371 0.00502 1.53063 A10 2.11727 -0.00082 0.00000 -0.01102 -0.00907 2.10819 A11 2.00465 -0.00020 0.00000 -0.00048 -0.00072 2.00394 A12 2.10352 0.00007 0.00000 0.00682 0.00525 2.10877 A13 1.79537 -0.00155 0.00000 -0.04542 -0.04412 1.75125 A14 1.72211 0.00096 0.00000 0.04705 0.04308 1.76518 A15 1.55548 -0.00090 0.00000 0.03646 0.03675 1.59223 A16 2.10533 0.00051 0.00000 -0.04081 -0.03808 2.06725 A17 2.00385 -0.00054 0.00000 0.00081 0.00109 2.00495 A18 2.09778 0.00061 0.00000 0.02615 0.02274 2.12052 A19 1.89442 0.00192 0.00000 0.08496 0.07719 1.97161 A20 2.11429 0.00048 0.00000 -0.02257 -0.01985 2.09444 A21 2.06571 0.00030 0.00000 0.05469 0.05478 2.12050 A22 1.62661 -0.00245 0.00000 -0.02607 -0.02324 1.60337 A23 1.57149 -0.00061 0.00000 -0.08344 -0.08131 1.49018 A24 2.01535 -0.00036 0.00000 -0.02584 -0.02807 1.98729 A25 2.09311 0.00046 0.00000 -0.00250 -0.00053 2.09258 A26 2.10538 0.00013 0.00000 -0.00393 -0.00825 2.09713 A27 2.07424 -0.00062 0.00000 0.00324 0.00534 2.07958 A28 2.10626 -0.00006 0.00000 0.00701 0.00181 2.10808 A29 2.09405 0.00088 0.00000 -0.00716 -0.00502 2.08902 A30 2.07544 -0.00091 0.00000 -0.00498 -0.00280 2.07265 D1 -3.11851 -0.00062 0.00000 0.14402 0.14076 -2.97775 D2 0.98962 -0.00020 0.00000 0.15225 0.14769 1.13731 D3 -1.11266 -0.00053 0.00000 0.14483 0.14174 -0.97092 D4 -0.95253 -0.00130 0.00000 0.08365 0.08200 -0.87053 D5 -3.12759 -0.00088 0.00000 0.09189 0.08893 -3.03866 D6 1.05332 -0.00121 0.00000 0.08447 0.08298 1.13630 D7 1.05688 -0.00096 0.00000 0.12017 0.12304 1.17992 D8 -1.11817 -0.00053 0.00000 0.12841 0.12997 -0.98820 D9 3.06273 -0.00086 0.00000 0.12098 0.12402 -3.09643 D10 -0.07288 0.00120 0.00000 -0.19393 -0.19114 -0.26403 D11 1.77276 -0.00030 0.00000 -0.17761 -0.17644 1.59632 D12 -1.82656 0.00064 0.00000 -0.16825 -0.16598 -1.99254 D13 -1.83979 -0.00016 0.00000 -0.13631 -0.13594 -1.97574 D14 0.00585 -0.00166 0.00000 -0.11998 -0.12124 -0.11539 D15 2.68972 -0.00072 0.00000 -0.11062 -0.11078 2.57894 D16 1.69221 0.00190 0.00000 -0.09535 -0.09499 1.59722 D17 -2.74534 0.00040 0.00000 -0.07903 -0.08028 -2.82562 D18 -0.06147 0.00134 0.00000 -0.06967 -0.06982 -0.13129 D19 1.91043 -0.00111 0.00000 -0.02864 -0.02898 1.88145 D20 -1.07445 -0.00078 0.00000 -0.00521 -0.00584 -1.08028 D21 -0.01319 -0.00078 0.00000 -0.03623 -0.03610 -0.04929 D22 -2.99807 -0.00045 0.00000 -0.01279 -0.01296 -3.01103 D23 -2.77786 0.00224 0.00000 -0.02146 -0.02199 -2.79985 D24 0.52045 0.00258 0.00000 0.00197 0.00115 0.52160 D25 -3.03913 0.00038 0.00000 0.22779 0.23012 -2.80900 D26 1.07279 0.00037 0.00000 0.23884 0.23961 1.31240 D27 -0.94335 0.00083 0.00000 0.27065 0.26967 -0.67368 D28 -0.86980 0.00077 0.00000 0.18612 0.18946 -0.68034 D29 -3.04107 0.00075 0.00000 0.19718 0.19895 -2.84211 D30 1.22598 0.00122 0.00000 0.22898 0.22901 1.45499 D31 1.23208 0.00130 0.00000 0.22214 0.22505 1.45713 D32 -0.93919 0.00129 0.00000 0.23320 0.23454 -0.70465 D33 -2.95533 0.00175 0.00000 0.26500 0.26459 -2.69073 D34 1.05898 0.00022 0.00000 -0.04260 -0.04188 1.01710 D35 -1.95049 0.00107 0.00000 0.00317 0.00357 -1.94692 D36 2.98954 -0.00082 0.00000 -0.08149 -0.08152 2.90802 D37 -0.01993 0.00004 0.00000 -0.03572 -0.03607 -0.05600 D38 -0.58268 0.00059 0.00000 -0.11841 -0.11780 -0.70047 D39 2.69104 0.00144 0.00000 -0.07264 -0.07234 2.61870 D40 -0.00813 0.00040 0.00000 -0.02233 -0.02247 -0.03060 D41 3.00273 -0.00032 0.00000 -0.06780 -0.06768 2.93505 D42 -2.99467 0.00063 0.00000 0.00135 0.00101 -2.99367 D43 0.01619 -0.00008 0.00000 -0.04411 -0.04420 -0.02801 Item Value Threshold Converged? Maximum Force 0.008730 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.367439 0.001800 NO RMS Displacement 0.109334 0.001200 NO Predicted change in Energy=-2.560979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037420 -0.407743 0.159801 2 6 0 2.099501 -0.290535 -0.036860 3 6 0 1.048686 2.306892 0.077844 4 6 0 -0.483247 0.886521 -0.045112 5 1 0 -0.063874 -1.132431 -0.668568 6 1 0 -0.056761 -0.810093 1.183808 7 1 0 -0.759690 1.219448 -1.056488 8 1 0 -0.961285 1.462860 0.758649 9 1 0 0.458773 3.219312 0.245978 10 1 0 2.414297 -1.342313 -0.044155 11 6 0 2.339210 0.517462 1.071291 12 1 0 2.808142 0.089963 1.970970 13 6 0 1.799920 1.800897 1.131621 14 1 0 1.833424 2.345235 2.088514 15 1 0 1.939159 0.150846 -1.032897 16 1 0 1.332864 2.125849 -0.969898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149150 0.000000 3 C 2.924994 2.804282 0.000000 4 C 1.384150 2.838330 2.092699 0.000000 5 H 1.100939 2.405834 3.691051 2.154237 0.000000 6 H 1.100386 2.531687 3.487229 2.137904 1.880226 7 H 2.156104 3.390379 2.395719 1.100065 2.483138 8 H 2.170553 3.616026 2.283828 1.098507 3.094807 9 H 3.661852 3.884715 1.099443 2.532597 4.477412 10 H 2.631718 1.097901 3.898266 3.655607 2.564230 11 C 2.708356 1.392234 2.419597 3.057585 3.394712 12 H 3.409585 2.162945 3.405053 3.941108 4.087772 13 C 3.032877 2.414370 1.389543 2.726469 3.913926 14 H 3.846931 3.396364 2.158721 3.470903 4.826531 15 H 2.375167 1.101188 2.583645 2.717534 2.406590 16 H 3.094024 2.701333 1.100589 2.385250 3.557817 6 7 8 9 10 6 H 0.000000 7 H 3.103558 0.000000 8 H 2.482990 1.842447 0.000000 9 H 4.169100 2.679650 2.316143 0.000000 10 H 2.810211 4.202575 4.461844 4.971587 0.000000 11 C 2.741485 3.824057 3.447433 3.393697 2.169936 12 H 3.104415 4.813592 4.190841 4.276441 2.503449 13 C 3.204256 3.417237 2.806712 2.143581 3.411697 14 H 3.787794 4.228791 3.218312 2.459393 4.299268 15 H 3.133829 2.902802 3.652889 3.639031 1.852805 16 H 3.897340 2.282070 2.947973 1.854198 3.748952 11 12 13 14 15 11 C 0.000000 12 H 1.100942 0.000000 13 C 1.393441 2.155995 0.000000 14 H 2.152049 2.459704 1.101395 0.000000 15 H 2.173029 3.127627 2.725287 3.817031 0.000000 16 H 2.786771 3.869106 2.177180 3.106859 2.066930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.462760 -0.661551 -0.365013 2 6 0 -0.328454 -1.388536 0.574078 3 6 0 -0.426295 1.411891 0.464382 4 6 0 1.445497 0.705624 -0.149598 5 1 0 2.059725 -1.311052 0.293659 6 1 0 1.244403 -1.032827 -1.377596 7 1 0 1.936706 1.128699 0.739145 8 1 0 1.342094 1.416310 -0.980833 9 1 0 -0.320156 2.480969 0.230753 10 1 0 -0.209065 -2.479507 0.543819 11 6 0 -1.242120 -0.748210 -0.258696 12 1 0 -1.821120 -1.332715 -0.990262 13 6 0 -1.274725 0.643353 -0.323239 14 1 0 -1.859641 1.123062 -1.123753 15 1 0 0.018355 -0.911244 1.503880 16 1 0 -0.211287 1.142881 1.509706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021031 3.8342039 2.4725754 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2420722605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114307006780 A.U. after 15 cycles Convg = 0.1516D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004442547 0.004875453 -0.001407987 2 6 -0.003503414 0.003477827 0.008962272 3 6 0.003428262 0.000758097 0.004342195 4 6 -0.001545389 0.005190825 -0.001206530 5 1 0.001692656 -0.000192397 0.002377945 6 1 0.002569251 -0.002552740 -0.002505076 7 1 -0.000790253 -0.001522843 -0.001326188 8 1 -0.002893658 -0.003071242 0.003091206 9 1 0.000396416 0.001521506 -0.001567138 10 1 -0.001133028 0.000331279 0.001469456 11 6 -0.001329248 -0.007571838 -0.009086525 12 1 0.000565098 0.000175164 -0.000613556 13 6 -0.002368811 0.001094556 -0.003117401 14 1 -0.000415801 -0.000059753 -0.000018821 15 1 0.001744640 -0.001045747 0.000000112 16 1 -0.000859269 -0.001408148 0.000606035 ------------------------------------------------------------------- Cartesian Forces: Max 0.009086525 RMS 0.003051525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011036491 RMS 0.001991914 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11473 -0.00229 0.00846 0.01032 0.01375 Eigenvalues --- 0.01452 0.01714 0.02067 0.02659 0.02859 Eigenvalues --- 0.03046 0.03409 0.03520 0.03870 0.04122 Eigenvalues --- 0.04489 0.04682 0.05136 0.05995 0.06306 Eigenvalues --- 0.06539 0.07005 0.07955 0.08609 0.08754 Eigenvalues --- 0.09123 0.15698 0.18229 0.23756 0.25773 Eigenvalues --- 0.26882 0.30481 0.30833 0.31980 0.32408 Eigenvalues --- 0.34821 0.39525 0.39592 0.40266 0.40901 Eigenvalues --- 0.46142 0.50393 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.67640 0.48144 0.17070 -0.15856 -0.15810 R15 D39 D24 R2 D38 1 0.15575 0.14720 -0.13942 -0.13775 0.13526 RFO step: Lambda0=3.922659547D-07 Lambda=-5.03460010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.07409355 RMS(Int)= 0.00406753 Iteration 2 RMS(Cart)= 0.00458404 RMS(Int)= 0.00169555 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00169553 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00169553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06131 -0.00631 0.00000 -0.12673 -0.12561 3.93570 R2 2.61566 0.00147 0.00000 0.00716 0.00901 2.62467 R3 2.08047 -0.00170 0.00000 0.00131 0.00131 2.08178 R4 2.07943 -0.00144 0.00000 -0.00247 -0.00247 2.07696 R5 2.07473 -0.00065 0.00000 0.00443 0.00443 2.07917 R6 2.63094 -0.01104 0.00000 -0.03929 -0.04004 2.59090 R7 2.08094 -0.00067 0.00000 0.00256 0.00256 2.08351 R8 3.95463 0.00195 0.00000 0.10561 0.10581 4.06044 R9 2.07765 0.00081 0.00000 0.00092 0.00092 2.07857 R10 2.62586 -0.00275 0.00000 -0.00054 -0.00172 2.62413 R11 2.07981 -0.00057 0.00000 -0.00449 -0.00449 2.07532 R12 2.07882 0.00096 0.00000 0.00261 0.00261 2.08143 R13 2.07588 0.00191 0.00000 0.00654 0.00654 2.08242 R14 2.08048 -0.00033 0.00000 0.00024 0.00024 2.08072 R15 2.63322 0.00262 0.00000 0.00389 0.00199 2.63521 R16 2.08134 -0.00006 0.00000 0.00026 0.00026 2.08159 A1 1.82939 0.00544 0.00000 0.07867 0.07642 1.90581 A2 1.56174 -0.00276 0.00000 -0.06171 -0.06155 1.50019 A3 1.69368 -0.00382 0.00000 -0.03463 -0.03726 1.65642 A4 2.09021 0.00107 0.00000 0.00762 0.00781 2.09802 A5 2.06463 0.00080 0.00000 0.05068 0.05211 2.11674 A6 2.04777 -0.00155 0.00000 -0.05579 -0.05765 1.99012 A7 1.80643 0.00000 0.00000 -0.02165 -0.01991 1.78651 A8 1.70118 -0.00066 0.00000 -0.00169 -0.00301 1.69817 A9 1.53063 0.00079 0.00000 0.05976 0.05808 1.58872 A10 2.10819 0.00007 0.00000 -0.02171 -0.02331 2.08488 A11 2.00394 -0.00004 0.00000 -0.01130 -0.01104 1.99289 A12 2.10877 -0.00006 0.00000 0.02158 0.02249 2.13126 A13 1.75125 0.00103 0.00000 0.02065 0.02293 1.77418 A14 1.76518 -0.00096 0.00000 0.03003 0.02807 1.79325 A15 1.59223 -0.00063 0.00000 -0.07575 -0.07676 1.51547 A16 2.06725 0.00096 0.00000 0.00368 0.00162 2.06887 A17 2.00495 -0.00036 0.00000 -0.00701 -0.00694 1.99801 A18 2.12052 -0.00036 0.00000 0.01351 0.01544 2.13596 A19 1.97161 -0.00478 0.00000 -0.10076 -0.10060 1.87101 A20 2.09444 0.00009 0.00000 -0.03488 -0.03555 2.05889 A21 2.12050 -0.00226 0.00000 -0.02726 -0.02309 2.09740 A22 1.60337 0.00232 0.00000 0.06653 0.06394 1.66731 A23 1.49018 0.00478 0.00000 0.09857 0.09726 1.58744 A24 1.98729 0.00154 0.00000 0.04448 0.03937 2.02666 A25 2.09258 -0.00064 0.00000 0.00606 0.00547 2.09804 A26 2.09713 0.00130 0.00000 0.00755 0.00876 2.10590 A27 2.07958 -0.00064 0.00000 -0.01409 -0.01498 2.06460 A28 2.10808 0.00174 0.00000 0.00590 0.00699 2.11507 A29 2.08902 -0.00123 0.00000 0.00033 -0.00020 2.08883 A30 2.07265 -0.00053 0.00000 -0.00906 -0.01005 2.06260 D1 -2.97775 -0.00073 0.00000 0.05895 0.06080 -2.91695 D2 1.13731 -0.00055 0.00000 0.08996 0.09293 1.23024 D3 -0.97092 -0.00058 0.00000 0.06055 0.06194 -0.90898 D4 -0.87053 0.00035 0.00000 0.05980 0.05893 -0.81160 D5 -3.03866 0.00053 0.00000 0.09081 0.09107 -2.94759 D6 1.13630 0.00050 0.00000 0.06141 0.06008 1.19638 D7 1.17992 -0.00179 0.00000 -0.00666 -0.00529 1.17463 D8 -0.98820 -0.00162 0.00000 0.02435 0.02684 -0.96136 D9 -3.09643 -0.00164 0.00000 -0.00505 -0.00415 -3.10058 D10 -0.26403 0.00113 0.00000 -0.11225 -0.11333 -0.37736 D11 1.59632 0.00074 0.00000 -0.12008 -0.12057 1.47575 D12 -1.99254 -0.00053 0.00000 -0.15531 -0.15711 -2.14964 D13 -1.97574 0.00074 0.00000 -0.08903 -0.08892 -2.06466 D14 -0.11539 0.00035 0.00000 -0.09686 -0.09616 -0.21155 D15 2.57894 -0.00092 0.00000 -0.13209 -0.13270 2.44624 D16 1.59722 0.00032 0.00000 -0.08182 -0.08073 1.51649 D17 -2.82562 -0.00007 0.00000 -0.08966 -0.08797 -2.91359 D18 -0.13129 -0.00134 0.00000 -0.12489 -0.12451 -0.25580 D19 1.88145 0.00066 0.00000 0.01445 0.01594 1.89739 D20 -1.08028 0.00057 0.00000 0.01896 0.02226 -1.05802 D21 -0.04929 0.00108 0.00000 0.04994 0.05000 0.00071 D22 -3.01103 0.00100 0.00000 0.05444 0.05632 -2.95471 D23 -2.79985 0.00118 0.00000 0.08683 0.08673 -2.71312 D24 0.52160 0.00110 0.00000 0.09133 0.09305 0.61465 D25 -2.80900 -0.00029 0.00000 0.09142 0.08959 -2.71941 D26 1.31240 -0.00008 0.00000 0.12814 0.13001 1.44241 D27 -0.67368 -0.00145 0.00000 0.08844 0.08527 -0.58841 D28 -0.68034 0.00077 0.00000 0.11266 0.11021 -0.57013 D29 -2.84211 0.00098 0.00000 0.14939 0.15063 -2.69149 D30 1.45499 -0.00039 0.00000 0.10968 0.10589 1.56088 D31 1.45713 0.00010 0.00000 0.11239 0.11089 1.56802 D32 -0.70465 0.00031 0.00000 0.14912 0.15131 -0.55334 D33 -2.69073 -0.00106 0.00000 0.10941 0.10657 -2.58416 D34 1.01710 -0.00036 0.00000 -0.02597 -0.02980 0.98731 D35 -1.94692 -0.00021 0.00000 -0.00654 -0.00850 -1.95541 D36 2.90802 0.00064 0.00000 0.01936 0.01700 2.92502 D37 -0.05600 0.00079 0.00000 0.03880 0.03829 -0.01770 D38 -0.70047 0.00112 0.00000 0.04215 0.04059 -0.65988 D39 2.61870 0.00128 0.00000 0.06159 0.06188 2.68058 D40 -0.03060 0.00092 0.00000 -0.01943 -0.01963 -0.05023 D41 2.93505 0.00070 0.00000 -0.03776 -0.03966 2.89539 D42 -2.99367 0.00084 0.00000 -0.01701 -0.01547 -3.00914 D43 -0.02801 0.00062 0.00000 -0.03534 -0.03551 -0.06352 Item Value Threshold Converged? Maximum Force 0.011036 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.333082 0.001800 NO RMS Displacement 0.074397 0.001200 NO Predicted change in Energy=-3.303871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001082 -0.347447 0.193670 2 6 0 2.066723 -0.288433 -0.047702 3 6 0 1.058527 2.332641 0.120029 4 6 0 -0.530716 0.903030 -0.097678 5 1 0 0.010100 -1.137253 -0.574232 6 1 0 0.035429 -0.725533 1.225024 7 1 0 -0.743778 1.140888 -1.151819 8 1 0 -1.137545 1.435873 0.652105 9 1 0 0.498942 3.258049 0.320870 10 1 0 2.336504 -1.354936 -0.029342 11 6 0 2.346794 0.496682 1.040838 12 1 0 2.838288 0.062525 1.925312 13 6 0 1.824730 1.785884 1.140953 14 1 0 1.871991 2.291766 2.118306 15 1 0 1.956355 0.132181 -1.060868 16 1 0 1.280439 2.156253 -0.940968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.082682 0.000000 3 C 2.882892 2.813294 0.000000 4 C 1.388916 2.858107 2.148693 0.000000 5 H 1.101632 2.286357 3.690714 2.163872 0.000000 6 H 1.099078 2.436605 3.408838 2.173080 1.845935 7 H 2.139411 3.340801 2.507225 1.101447 2.468170 8 H 2.163779 3.705441 2.431056 1.101970 3.072779 9 H 3.642225 3.895038 1.099933 2.604130 4.512079 10 H 2.555206 1.100248 3.905606 3.650209 2.399259 11 C 2.634914 1.371046 2.424513 3.121122 3.276940 12 H 3.350923 2.147387 3.402943 4.018598 3.960535 13 C 2.963450 2.402968 1.388630 2.803884 3.844408 14 H 3.765378 3.374454 2.157893 3.551363 4.740736 15 H 2.373914 1.102544 2.653797 2.776232 2.374065 16 H 3.032856 2.718944 1.098213 2.358387 3.549006 6 7 8 9 10 6 H 0.000000 7 H 3.120909 0.000000 8 H 2.525031 1.869816 0.000000 9 H 4.111115 2.862785 2.471463 0.000000 10 H 2.695278 4.120343 4.507992 4.977842 0.000000 11 C 2.621096 3.843746 3.629574 3.399714 2.138664 12 H 2.994571 4.843842 4.394814 4.272955 2.466101 13 C 3.084783 3.502864 3.022673 2.144182 3.390613 14 H 3.643489 4.342866 3.455373 2.459622 4.257535 15 H 3.106595 2.883830 3.769099 3.715414 1.849345 16 H 3.813956 2.274397 2.983869 1.848493 3.778198 11 12 13 14 15 11 C 0.000000 12 H 1.101070 0.000000 13 C 1.394495 2.147671 0.000000 14 H 2.146789 2.437313 1.101530 0.000000 15 H 2.168519 3.114472 2.756824 3.844226 0.000000 16 H 2.796219 3.876359 2.183534 3.118886 2.137313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.272317 -0.850081 -0.390915 2 6 0 -0.516408 -1.314807 0.569322 3 6 0 -0.210678 1.478772 0.438685 4 6 0 1.601916 0.473098 -0.127005 5 1 0 1.714523 -1.661617 0.208632 6 1 0 0.929183 -1.165073 -1.386411 7 1 0 2.142045 0.694437 0.807048 8 1 0 1.757548 1.181219 -0.956872 9 1 0 0.027840 2.523309 0.189878 10 1 0 -0.546578 -2.411984 0.492916 11 6 0 -1.341386 -0.560739 -0.224756 12 1 0 -2.028524 -1.050246 -0.932271 13 6 0 -1.174005 0.820760 -0.314518 14 1 0 -1.689176 1.355357 -1.128259 15 1 0 -0.122210 -0.939471 1.528141 16 1 0 0.024813 1.192049 1.472322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4239244 3.8417594 2.4675404 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2921674402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115108337018 A.U. after 14 cycles Convg = 0.6890D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001383488 -0.001909975 -0.004758640 2 6 -0.002853664 -0.011753172 -0.012499343 3 6 -0.003331679 -0.001271863 0.004650771 4 6 0.005180724 -0.003135403 0.004971033 5 1 -0.002110071 0.000171863 -0.001328223 6 1 -0.002767826 0.001553653 0.000888781 7 1 -0.000426881 0.002420079 0.001985168 8 1 0.004620699 0.001169596 -0.001355772 9 1 -0.000531233 -0.000217265 -0.000986343 10 1 0.000238891 -0.000496687 -0.000494315 11 6 0.003352331 0.011698434 0.012075253 12 1 0.000285779 -0.000827949 0.000579018 13 6 -0.005178301 0.002512740 -0.003943013 14 1 0.000492430 0.001122178 -0.000525833 15 1 0.000192272 0.000477778 0.000893737 16 1 0.001453042 -0.001514008 -0.000152278 ------------------------------------------------------------------- Cartesian Forces: Max 0.012499343 RMS 0.004160575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017004453 RMS 0.002499342 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11451 -0.00297 0.00873 0.01081 0.01354 Eigenvalues --- 0.01477 0.01736 0.02085 0.02723 0.02909 Eigenvalues --- 0.03036 0.03411 0.03782 0.03875 0.04162 Eigenvalues --- 0.04552 0.04845 0.05169 0.06221 0.06402 Eigenvalues --- 0.06594 0.07088 0.07968 0.08607 0.08976 Eigenvalues --- 0.09533 0.15702 0.18146 0.23873 0.25792 Eigenvalues --- 0.27232 0.30831 0.30873 0.31979 0.32465 Eigenvalues --- 0.34833 0.39496 0.39612 0.40270 0.40918 Eigenvalues --- 0.45971 0.51032 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 R15 1 0.66540 0.49014 0.18226 -0.16426 0.15631 D17 D24 D39 R2 D38 1 -0.15075 -0.14617 0.14392 -0.13907 0.13398 RFO step: Lambda0=1.551117200D-04 Lambda=-4.21154972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08655370 RMS(Int)= 0.00411148 Iteration 2 RMS(Cart)= 0.00502692 RMS(Int)= 0.00137186 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00137185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93570 0.00063 0.00000 0.06067 0.06065 3.99635 R2 2.62467 -0.00312 0.00000 -0.00531 -0.00548 2.61920 R3 2.08178 0.00078 0.00000 -0.00210 -0.00210 2.07968 R4 2.07696 0.00021 0.00000 0.00078 0.00078 2.07773 R5 2.07917 0.00053 0.00000 -0.00230 -0.00230 2.07687 R6 2.59090 0.01700 0.00000 0.00837 0.00890 2.59980 R7 2.08351 -0.00066 0.00000 -0.00144 -0.00144 2.08206 R8 4.06044 -0.00557 0.00000 -0.05266 -0.05284 4.00760 R9 2.07857 -0.00009 0.00000 -0.00054 -0.00054 2.07803 R10 2.62413 -0.00526 0.00000 -0.00728 -0.00756 2.61657 R11 2.07532 0.00068 0.00000 0.00291 0.00291 2.07824 R12 2.08143 -0.00129 0.00000 -0.00144 -0.00144 2.07999 R13 2.08242 -0.00290 0.00000 -0.00147 -0.00147 2.08096 R14 2.08072 0.00092 0.00000 0.00034 0.00034 2.08106 R15 2.63521 0.00195 0.00000 0.00302 0.00326 2.63847 R16 2.08159 0.00007 0.00000 -0.00018 -0.00018 2.08141 A1 1.90581 -0.00351 0.00000 0.00769 0.00177 1.90758 A2 1.50019 0.00210 0.00000 0.03273 0.03549 1.53568 A3 1.65642 0.00344 0.00000 -0.03421 -0.03268 1.62374 A4 2.09802 0.00057 0.00000 0.00310 0.00239 2.10040 A5 2.11674 -0.00234 0.00000 -0.02074 -0.01969 2.09705 A6 1.99012 0.00123 0.00000 0.01757 0.01772 2.00783 A7 1.78651 0.00068 0.00000 -0.00258 -0.00024 1.78628 A8 1.69817 -0.00172 0.00000 0.01275 0.00992 1.70809 A9 1.58872 0.00071 0.00000 -0.02648 -0.02688 1.56184 A10 2.08488 0.00201 0.00000 0.01257 0.01227 2.09715 A11 1.99289 -0.00004 0.00000 0.00575 0.00551 1.99840 A12 2.13126 -0.00189 0.00000 -0.01278 -0.01198 2.11928 A13 1.77418 0.00051 0.00000 -0.00740 -0.00490 1.76928 A14 1.79325 -0.00047 0.00000 -0.02261 -0.02543 1.76782 A15 1.51547 -0.00043 0.00000 0.02878 0.02844 1.54392 A16 2.06887 -0.00019 0.00000 0.01093 0.01086 2.07972 A17 1.99801 0.00034 0.00000 0.00241 0.00232 2.00032 A18 2.13596 0.00005 0.00000 -0.01269 -0.01212 2.12384 A19 1.87101 0.00645 0.00000 0.04350 0.03793 1.90894 A20 2.05889 -0.00044 0.00000 0.02003 0.02074 2.07963 A21 2.09740 0.00145 0.00000 -0.00526 -0.00445 2.09295 A22 1.66731 -0.00254 0.00000 -0.04694 -0.04550 1.62180 A23 1.58744 -0.00537 0.00000 -0.01604 -0.01329 1.57415 A24 2.02666 -0.00052 0.00000 -0.00782 -0.00887 2.01779 A25 2.09804 0.00010 0.00000 -0.00275 -0.00301 2.09503 A26 2.10590 -0.00131 0.00000 0.00138 0.00191 2.10780 A27 2.06460 0.00115 0.00000 0.00283 0.00230 2.06690 A28 2.11507 0.00099 0.00000 -0.00028 -0.00055 2.11452 A29 2.08883 -0.00114 0.00000 -0.00079 -0.00068 2.08814 A30 2.06260 0.00017 0.00000 0.00413 0.00394 2.06654 D1 -2.91695 -0.00137 0.00000 -0.13459 -0.13416 -3.05112 D2 1.23024 -0.00311 0.00000 -0.15157 -0.15062 1.07962 D3 -0.90898 -0.00114 0.00000 -0.13560 -0.13507 -1.04404 D4 -0.81160 -0.00043 0.00000 -0.11846 -0.11801 -0.92961 D5 -2.94759 -0.00218 0.00000 -0.13543 -0.13446 -3.08205 D6 1.19638 -0.00021 0.00000 -0.11947 -0.11891 1.07747 D7 1.17463 0.00080 0.00000 -0.09741 -0.09752 1.07711 D8 -0.96136 -0.00094 0.00000 -0.11439 -0.11397 -1.07533 D9 -3.10058 0.00103 0.00000 -0.09842 -0.09842 3.08419 D10 -0.37736 -0.00094 0.00000 0.17780 0.17878 -0.19858 D11 1.47575 -0.00012 0.00000 0.15764 0.15747 1.63322 D12 -2.14964 0.00083 0.00000 0.17134 0.17233 -1.97731 D13 -2.06466 -0.00157 0.00000 0.13141 0.13272 -1.93194 D14 -0.21155 -0.00075 0.00000 0.11125 0.11141 -0.10014 D15 2.44624 0.00020 0.00000 0.12495 0.12627 2.57251 D16 1.51649 -0.00045 0.00000 0.12725 0.12729 1.64377 D17 -2.91359 0.00037 0.00000 0.10710 0.10598 -2.80761 D18 -0.25580 0.00132 0.00000 0.12079 0.12083 -0.13496 D19 1.89739 0.00014 0.00000 0.00148 0.00299 1.90039 D20 -1.05802 0.00041 0.00000 -0.00794 -0.00494 -1.06296 D21 0.00071 -0.00023 0.00000 -0.00769 -0.00732 -0.00662 D22 -2.95471 0.00004 0.00000 -0.01711 -0.01526 -2.96997 D23 -2.71312 -0.00048 0.00000 -0.02445 -0.02499 -2.73811 D24 0.61465 -0.00020 0.00000 -0.03387 -0.03292 0.58173 D25 -2.71941 -0.00122 0.00000 -0.16192 -0.16282 -2.88223 D26 1.44241 -0.00163 0.00000 -0.17713 -0.17679 1.26562 D27 -0.58841 -0.00031 0.00000 -0.16427 -0.16458 -0.75299 D28 -0.57013 -0.00141 0.00000 -0.16182 -0.16258 -0.73271 D29 -2.69149 -0.00182 0.00000 -0.17703 -0.17656 -2.86805 D30 1.56088 -0.00050 0.00000 -0.16417 -0.16435 1.39653 D31 1.56802 -0.00150 0.00000 -0.16993 -0.17078 1.39724 D32 -0.55334 -0.00191 0.00000 -0.18514 -0.18476 -0.73810 D33 -2.58416 -0.00059 0.00000 -0.17228 -0.17255 -2.75671 D34 0.98731 -0.00104 0.00000 0.03503 0.03215 1.01946 D35 -1.95541 -0.00119 0.00000 0.01653 0.01506 -1.94035 D36 2.92502 -0.00082 0.00000 0.01576 0.01388 2.93890 D37 -0.01770 -0.00096 0.00000 -0.00274 -0.00321 -0.02091 D38 -0.65988 -0.00023 0.00000 0.01830 0.01741 -0.64248 D39 2.68058 -0.00037 0.00000 -0.00020 0.00031 2.68090 D40 -0.05023 -0.00043 0.00000 0.03535 0.03523 -0.01500 D41 2.89539 -0.00043 0.00000 0.05304 0.05162 2.94701 D42 -3.00914 -0.00006 0.00000 0.02668 0.02798 -2.98116 D43 -0.06352 -0.00006 0.00000 0.04438 0.04437 -0.01915 Item Value Threshold Converged? Maximum Force 0.017004 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.314681 0.001800 NO RMS Displacement 0.086265 0.001200 NO Predicted change in Energy=-3.247884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013107 -0.370564 0.125193 2 6 0 2.096017 -0.300964 -0.012746 3 6 0 1.058618 2.315969 0.073449 4 6 0 -0.524550 0.908543 -0.027653 5 1 0 -0.006694 -1.071797 -0.722967 6 1 0 0.009052 -0.841443 1.118499 7 1 0 -0.835530 1.245668 -1.028226 8 1 0 -1.024712 1.404805 0.818627 9 1 0 0.505024 3.255014 0.218201 10 1 0 2.369239 -1.364805 0.025429 11 6 0 2.328961 0.511825 1.072528 12 1 0 2.784469 0.096077 1.984896 13 6 0 1.807930 1.806303 1.120332 14 1 0 1.855872 2.355499 2.073874 15 1 0 2.005959 0.111402 -1.030470 16 1 0 1.295153 2.080636 -0.974468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114776 0.000000 3 C 2.892876 2.816374 0.000000 4 C 1.386019 2.886260 2.120729 0.000000 5 H 1.100520 2.349466 3.639523 2.161801 0.000000 6 H 1.099489 2.434596 3.487545 2.158899 1.855884 7 H 2.149176 3.466589 2.438653 1.100686 2.480080 8 H 2.157806 3.652366 2.392859 1.101194 3.089730 9 H 3.663594 3.902508 1.099647 2.574178 4.457460 10 H 2.583417 1.099030 3.907446 3.680346 2.508188 11 C 2.676068 1.375757 2.422162 3.083878 3.344689 12 H 3.391560 2.149926 3.400017 3.957279 4.060424 13 C 3.007529 2.409861 1.384628 2.750328 3.869635 14 H 3.836908 3.386510 2.153806 3.489485 4.799774 15 H 2.375810 1.101779 2.641251 2.836291 2.354844 16 H 2.988173 2.690411 1.099755 2.362537 3.419927 6 7 8 9 10 6 H 0.000000 7 H 3.110913 0.000000 8 H 2.490827 1.863325 0.000000 9 H 4.223445 2.718112 2.474647 0.000000 10 H 2.653148 4.265596 4.451832 4.985498 0.000000 11 C 2.686155 3.868552 3.479800 3.403191 2.149367 12 H 3.054919 4.848181 4.193186 4.277378 2.479134 13 C 3.201020 3.452318 2.876820 2.147130 3.401442 14 H 3.813650 4.254221 3.282869 2.465247 4.277890 15 H 3.084415 3.059514 3.778494 3.700578 1.850968 16 H 3.817475 2.289077 3.008939 1.850926 3.744933 11 12 13 14 15 11 C 0.000000 12 H 1.101249 0.000000 13 C 1.396221 2.150807 0.000000 14 H 2.150731 2.444422 1.101434 0.000000 15 H 2.165010 3.114281 2.745515 3.833465 0.000000 16 H 2.778511 3.861913 2.174026 3.111647 2.094341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.343844 -0.826944 -0.325599 2 6 0 -0.510550 -1.348434 0.547067 3 6 0 -0.244518 1.454425 0.475148 4 6 0 1.550644 0.535976 -0.181611 5 1 0 1.824053 -1.538014 0.363547 6 1 0 1.066421 -1.243037 -1.304772 7 1 0 2.121729 0.903095 0.684757 8 1 0 1.562811 1.186514 -1.070026 9 1 0 -0.029155 2.515096 0.280674 10 1 0 -0.513037 -2.443740 0.456709 11 6 0 -1.320637 -0.586292 -0.262627 12 1 0 -1.969265 -1.072558 -1.007997 13 6 0 -1.183919 0.802550 -0.305736 14 1 0 -1.715528 1.357099 -1.095055 15 1 0 -0.149079 -0.970810 1.516942 16 1 0 -0.008131 1.118672 1.495369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983657 3.8507364 2.4616515 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2500470067 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112455089748 A.U. after 14 cycles Convg = 0.6528D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000664354 0.000586633 -0.001843102 2 6 -0.001629807 -0.005794644 -0.006079462 3 6 -0.001130059 0.000671445 0.001807718 4 6 0.001786614 -0.002272149 0.002117710 5 1 -0.000515454 0.000404538 -0.000388369 6 1 -0.000838092 0.000135589 -0.000029353 7 1 -0.000054320 0.000889919 0.000926659 8 1 0.001713894 0.000297380 -0.000862916 9 1 -0.000190537 0.000000280 -0.000665483 10 1 -0.000293155 -0.000250124 0.000192967 11 6 0.001588886 0.005300534 0.005374916 12 1 0.000322402 -0.000347397 0.000281214 13 6 -0.001956037 0.001159259 -0.001095610 14 1 -0.000072474 0.000279416 0.000054103 15 1 0.000240307 -0.000244632 0.000292749 16 1 0.000363479 -0.000816047 -0.000083743 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079462 RMS 0.001881273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008062387 RMS 0.001086845 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11456 0.00165 0.00633 0.01067 0.01260 Eigenvalues --- 0.01433 0.01726 0.02077 0.02690 0.02905 Eigenvalues --- 0.03037 0.03397 0.03755 0.03887 0.04150 Eigenvalues --- 0.04564 0.04836 0.05204 0.06240 0.06457 Eigenvalues --- 0.06610 0.07122 0.07973 0.08613 0.09007 Eigenvalues --- 0.09852 0.15709 0.18243 0.23982 0.25802 Eigenvalues --- 0.27441 0.30832 0.31141 0.31981 0.32517 Eigenvalues --- 0.34895 0.39546 0.39628 0.40272 0.40935 Eigenvalues --- 0.46291 0.51450 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 R15 1 0.66286 0.49432 0.18180 -0.16973 0.15615 D17 D24 R2 D39 D38 1 -0.15304 -0.15104 -0.13954 0.13824 0.12836 RFO step: Lambda0=2.139665327D-05 Lambda=-1.29093479D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05551953 RMS(Int)= 0.00167617 Iteration 2 RMS(Cart)= 0.00206700 RMS(Int)= 0.00056251 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00056251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99635 -0.00052 0.00000 -0.00237 -0.00241 3.99393 R2 2.61920 -0.00166 0.00000 -0.01575 -0.01592 2.60327 R3 2.07968 0.00004 0.00000 0.00034 0.00034 2.08002 R4 2.07773 -0.00010 0.00000 0.00033 0.00033 2.07806 R5 2.07687 0.00018 0.00000 -0.00038 -0.00038 2.07649 R6 2.59980 0.00806 0.00000 0.02816 0.02850 2.62830 R7 2.08206 -0.00038 0.00000 -0.00301 -0.00301 2.07906 R8 4.00760 -0.00159 0.00000 0.00283 0.00274 4.01033 R9 2.07803 0.00001 0.00000 -0.00232 -0.00232 2.07571 R10 2.61657 -0.00132 0.00000 0.00179 0.00165 2.61821 R11 2.07824 0.00033 0.00000 0.00154 0.00154 2.07978 R12 2.07999 -0.00055 0.00000 -0.00086 -0.00086 2.07913 R13 2.08096 -0.00131 0.00000 -0.00544 -0.00544 2.07552 R14 2.08106 0.00050 0.00000 0.00085 0.00085 2.08191 R15 2.63847 0.00140 0.00000 -0.00052 -0.00033 2.63815 R16 2.08141 0.00018 0.00000 0.00088 0.00088 2.08229 A1 1.90758 -0.00065 0.00000 0.01244 0.01014 1.91772 A2 1.53568 0.00032 0.00000 0.02235 0.02365 1.55933 A3 1.62374 0.00091 0.00000 -0.03290 -0.03226 1.59148 A4 2.10040 0.00026 0.00000 -0.00558 -0.00595 2.09446 A5 2.09705 -0.00075 0.00000 0.00444 0.00490 2.10196 A6 2.00783 0.00031 0.00000 0.00014 0.00025 2.00808 A7 1.78628 0.00031 0.00000 -0.01653 -0.01556 1.77072 A8 1.70809 -0.00108 0.00000 0.01169 0.01021 1.71830 A9 1.56184 0.00038 0.00000 0.00534 0.00547 1.56731 A10 2.09715 0.00081 0.00000 -0.01026 -0.01027 2.08688 A11 1.99840 -0.00007 0.00000 0.00932 0.00926 2.00767 A12 2.11928 -0.00060 0.00000 0.00092 0.00116 2.12044 A13 1.76928 0.00051 0.00000 0.01545 0.01636 1.78564 A14 1.76782 -0.00060 0.00000 -0.02919 -0.03008 1.73774 A15 1.54392 -0.00031 0.00000 -0.00201 -0.00258 1.54133 A16 2.07972 0.00003 0.00000 0.01308 0.01338 2.09310 A17 2.00032 0.00003 0.00000 0.00855 0.00851 2.00883 A18 2.12384 0.00012 0.00000 -0.01486 -0.01518 2.10866 A19 1.90894 0.00261 0.00000 0.01755 0.01514 1.92408 A20 2.07963 -0.00023 0.00000 0.01155 0.01184 2.09148 A21 2.09295 0.00065 0.00000 0.01474 0.01466 2.10761 A22 1.62180 -0.00107 0.00000 -0.04691 -0.04623 1.57558 A23 1.57415 -0.00209 0.00000 -0.00106 0.00004 1.57419 A24 2.01779 -0.00028 0.00000 -0.01464 -0.01513 2.00266 A25 2.09503 -0.00009 0.00000 -0.01143 -0.01150 2.08353 A26 2.10780 -0.00032 0.00000 0.00896 0.00899 2.11680 A27 2.06690 0.00035 0.00000 0.00395 0.00386 2.07076 A28 2.11452 0.00047 0.00000 0.00066 0.00025 2.11477 A29 2.08814 -0.00042 0.00000 0.00022 0.00047 2.08861 A30 2.06654 -0.00008 0.00000 -0.00087 -0.00078 2.06576 D1 -3.05112 -0.00060 0.00000 -0.11803 -0.11799 3.11408 D2 1.07962 -0.00118 0.00000 -0.10607 -0.10576 0.97387 D3 -1.04404 -0.00055 0.00000 -0.10871 -0.10866 -1.15271 D4 -0.92961 -0.00031 0.00000 -0.11316 -0.11290 -1.04251 D5 -3.08205 -0.00089 0.00000 -0.10120 -0.10067 3.10046 D6 1.07747 -0.00026 0.00000 -0.10384 -0.10358 0.97389 D7 1.07711 0.00000 0.00000 -0.11162 -0.11167 0.96544 D8 -1.07533 -0.00058 0.00000 -0.09966 -0.09944 -1.17477 D9 3.08419 0.00005 0.00000 -0.10230 -0.10235 2.98184 D10 -0.19858 -0.00043 0.00000 0.11306 0.11385 -0.08473 D11 1.63322 -0.00014 0.00000 0.07191 0.07194 1.70516 D12 -1.97731 0.00014 0.00000 0.09567 0.09623 -1.88108 D13 -1.93194 -0.00053 0.00000 0.07969 0.08048 -1.85146 D14 -0.10014 -0.00023 0.00000 0.03855 0.03856 -0.06157 D15 2.57251 0.00004 0.00000 0.06231 0.06286 2.63537 D16 1.64377 -0.00012 0.00000 0.08232 0.08251 1.72628 D17 -2.80761 0.00017 0.00000 0.04117 0.04059 -2.76702 D18 -0.13496 0.00044 0.00000 0.06493 0.06489 -0.07008 D19 1.90039 0.00014 0.00000 0.02794 0.02827 1.92866 D20 -1.06296 0.00049 0.00000 0.01788 0.01881 -1.04415 D21 -0.00662 0.00020 0.00000 0.04374 0.04388 0.03726 D22 -2.96997 0.00055 0.00000 0.03368 0.03442 -2.93554 D23 -2.73811 -0.00020 0.00000 0.04173 0.04138 -2.69673 D24 0.58173 0.00015 0.00000 0.03167 0.03192 0.61365 D25 -2.88223 -0.00069 0.00000 -0.11276 -0.11284 -2.99506 D26 1.26562 -0.00071 0.00000 -0.10937 -0.10924 1.15638 D27 -0.75299 -0.00028 0.00000 -0.09331 -0.09332 -0.84631 D28 -0.73271 -0.00070 0.00000 -0.10368 -0.10368 -0.83639 D29 -2.86805 -0.00071 0.00000 -0.10029 -0.10009 -2.96814 D30 1.39653 -0.00028 0.00000 -0.08423 -0.08417 1.31236 D31 1.39724 -0.00070 0.00000 -0.12206 -0.12208 1.27516 D32 -0.73810 -0.00071 0.00000 -0.11866 -0.11848 -0.85658 D33 -2.75671 -0.00028 0.00000 -0.10260 -0.10257 -2.85927 D34 1.01946 -0.00071 0.00000 0.02161 0.02068 1.04014 D35 -1.94035 -0.00055 0.00000 0.02163 0.02111 -1.91924 D36 2.93890 -0.00048 0.00000 0.02640 0.02583 2.96473 D37 -0.02091 -0.00032 0.00000 0.02643 0.02626 0.00535 D38 -0.64248 0.00001 0.00000 0.04646 0.04604 -0.59644 D39 2.68090 0.00017 0.00000 0.04649 0.04646 2.72736 D40 -0.01500 -0.00030 0.00000 -0.00575 -0.00600 -0.02100 D41 2.94701 -0.00049 0.00000 -0.00567 -0.00630 2.94071 D42 -2.98116 0.00009 0.00000 -0.01410 -0.01385 -2.99500 D43 -0.01915 -0.00010 0.00000 -0.01402 -0.01414 -0.03330 Item Value Threshold Converged? Maximum Force 0.008062 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.178244 0.001800 NO RMS Displacement 0.055475 0.001200 NO Predicted change in Energy=-8.143290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012402 -0.376310 0.081209 2 6 0 2.098795 -0.315068 0.003942 3 6 0 1.057136 2.321722 0.048660 4 6 0 -0.520603 0.902704 0.021069 5 1 0 -0.014206 -1.012109 -0.817289 6 1 0 0.015569 -0.920224 1.036526 7 1 0 -0.874136 1.306591 -0.939344 8 1 0 -0.964249 1.373142 0.908856 9 1 0 0.515849 3.271723 0.153685 10 1 0 2.351311 -1.381045 0.089723 11 6 0 2.318448 0.531491 1.085387 12 1 0 2.776214 0.128556 2.002904 13 6 0 1.794704 1.825309 1.111286 14 1 0 1.829938 2.385345 2.059601 15 1 0 2.046129 0.069459 -1.025515 16 1 0 1.293203 2.030882 -0.986202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113498 0.000000 3 C 2.902473 2.835439 0.000000 4 C 1.377593 2.888686 2.122176 0.000000 5 H 1.100701 2.371721 3.607225 2.150765 0.000000 6 H 1.099661 2.402556 3.545554 2.154461 1.856330 7 H 2.148551 3.515378 2.395089 1.100229 2.476034 8 H 2.156756 3.612639 2.392851 1.098317 3.093797 9 H 3.686794 3.923418 1.098418 2.589222 4.424361 10 H 2.568405 1.098831 3.922634 3.669893 2.560168 11 C 2.695429 1.390838 2.422940 3.054633 3.382921 12 H 3.424059 2.156744 3.403568 3.923771 4.128081 13 C 3.028832 2.428970 1.385499 2.720372 3.878467 14 H 3.864582 3.404446 2.155262 3.446575 4.818720 15 H 2.379306 1.100189 2.684148 2.894434 2.336263 16 H 2.939140 2.670738 1.100570 2.361625 3.316269 6 7 8 9 10 6 H 0.000000 7 H 3.107144 0.000000 8 H 2.497173 1.851592 0.000000 9 H 4.313017 2.643580 2.523011 0.000000 10 H 2.562125 4.322716 4.387421 5.002126 0.000000 11 C 2.722704 3.859133 3.393470 3.409737 2.156436 12 H 3.107247 4.834216 4.091087 4.290496 2.473802 13 C 3.272440 3.405416 2.803080 2.155129 3.410881 14 H 3.907097 4.179641 3.186887 2.478913 4.282283 15 H 3.058538 3.172675 3.808379 3.739888 1.854953 16 H 3.799053 2.285640 3.019926 1.855615 3.730744 11 12 13 14 15 11 C 0.000000 12 H 1.101700 0.000000 13 C 1.396046 2.153442 0.000000 14 H 2.150468 2.447805 1.101900 0.000000 15 H 2.177966 3.115740 2.777075 3.863678 0.000000 16 H 2.755137 3.840952 2.166384 3.112980 2.101338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.436760 -0.696553 -0.285337 2 6 0 -0.378195 -1.409944 0.529456 3 6 0 -0.381151 1.425343 0.500226 4 6 0 1.468603 0.679337 -0.224701 5 1 0 1.989520 -1.293125 0.456351 6 1 0 1.236371 -1.207629 -1.238175 7 1 0 1.999131 1.178738 0.599704 8 1 0 1.360149 1.284336 -1.134928 9 1 0 -0.272261 2.507915 0.349550 10 1 0 -0.270410 -2.494074 0.386372 11 6 0 -1.258653 -0.695517 -0.276036 12 1 0 -1.863408 -1.232294 -1.024290 13 6 0 -1.250688 0.700327 -0.298437 14 1 0 -1.825587 1.214455 -1.085424 15 1 0 -0.075073 -1.038700 1.519765 16 1 0 -0.098487 1.062416 1.500046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662716 3.8654669 2.4568701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1955818752 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111980973932 A.U. after 15 cycles Convg = 0.1802D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004037575 -0.006386968 -0.000426921 2 6 0.000012980 0.005646144 0.007948143 3 6 0.002182840 -0.002489443 0.002812874 4 6 -0.002080553 0.006959067 -0.000955560 5 1 -0.000059425 -0.000057374 -0.000207480 6 1 -0.001229062 -0.000003310 0.000230958 7 1 -0.000871190 -0.000253101 -0.000491220 8 1 0.000414183 -0.000059018 0.001422710 9 1 -0.000491195 -0.000357911 -0.000147438 10 1 0.000533485 0.000196204 -0.000350257 11 6 -0.000335635 -0.004686791 -0.006981684 12 1 -0.000752732 -0.000103263 0.000055172 13 6 -0.001746711 0.000403518 -0.002712799 14 1 0.000378417 0.000299108 -0.000364755 15 1 -0.000146865 0.000241110 0.000434316 16 1 0.000153890 0.000652028 -0.000266059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948143 RMS 0.002556521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008616672 RMS 0.001265600 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11404 -0.00075 0.00686 0.01003 0.01365 Eigenvalues --- 0.01526 0.01799 0.02073 0.02710 0.02910 Eigenvalues --- 0.03038 0.03403 0.03794 0.03897 0.04145 Eigenvalues --- 0.04734 0.04820 0.05228 0.06263 0.06446 Eigenvalues --- 0.06607 0.07121 0.08004 0.08649 0.09006 Eigenvalues --- 0.09893 0.15703 0.18232 0.24036 0.25804 Eigenvalues --- 0.27923 0.30832 0.31722 0.31985 0.32748 Eigenvalues --- 0.35150 0.39568 0.39654 0.40276 0.41021 Eigenvalues --- 0.46441 0.52005 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 -0.66316 -0.49588 -0.17974 0.16941 0.15743 R15 D24 R2 D39 D38 1 -0.15489 0.15221 0.14579 -0.13672 -0.12787 RFO step: Lambda0=2.069661599D-06 Lambda=-2.11625976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09708348 RMS(Int)= 0.01021093 Iteration 2 RMS(Cart)= 0.01052324 RMS(Int)= 0.00196840 Iteration 3 RMS(Cart)= 0.00009846 RMS(Int)= 0.00196624 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00196624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99393 -0.00034 0.00000 -0.04511 -0.04562 3.94831 R2 2.60327 0.00585 0.00000 0.05827 0.05729 2.66057 R3 2.08002 0.00020 0.00000 0.00126 0.00126 2.08128 R4 2.07806 0.00017 0.00000 -0.00263 -0.00263 2.07543 R5 2.07649 -0.00010 0.00000 0.00685 0.00685 2.08334 R6 2.62830 -0.00862 0.00000 -0.08380 -0.08329 2.54501 R7 2.07906 -0.00032 0.00000 0.00075 0.00075 2.07981 R8 4.01033 -0.00080 0.00000 0.00996 0.00983 4.02016 R9 2.07571 -0.00008 0.00000 0.00073 0.00073 2.07644 R10 2.61821 -0.00349 0.00000 -0.02490 -0.02441 2.59380 R11 2.07978 0.00011 0.00000 0.00086 0.00086 2.08063 R12 2.07913 0.00062 0.00000 -0.00007 -0.00007 2.07906 R13 2.07552 0.00096 0.00000 0.00038 0.00038 2.07589 R14 2.08191 -0.00023 0.00000 0.00163 0.00163 2.08354 R15 2.63815 -0.00028 0.00000 0.01817 0.01915 2.65729 R16 2.08229 -0.00015 0.00000 0.00003 0.00003 2.08232 A1 1.91772 -0.00126 0.00000 -0.01215 -0.02098 1.89673 A2 1.55933 0.00103 0.00000 0.05027 0.05328 1.61260 A3 1.59148 0.00065 0.00000 0.02415 0.02831 1.61979 A4 2.09446 0.00012 0.00000 -0.05172 -0.05156 2.04289 A5 2.10196 -0.00036 0.00000 -0.01131 -0.01045 2.09151 A6 2.00808 0.00011 0.00000 0.04157 0.03953 2.04761 A7 1.77072 -0.00058 0.00000 -0.01993 -0.01710 1.75361 A8 1.71830 0.00153 0.00000 0.08284 0.07973 1.79803 A9 1.56731 -0.00031 0.00000 -0.06172 -0.06349 1.50382 A10 2.08688 -0.00007 0.00000 -0.01270 -0.01267 2.07421 A11 2.00767 0.00013 0.00000 -0.01870 -0.01991 1.98776 A12 2.12044 -0.00035 0.00000 0.02951 0.03103 2.15147 A13 1.78564 -0.00091 0.00000 -0.03151 -0.02895 1.75669 A14 1.73774 0.00059 0.00000 -0.02907 -0.03430 1.70345 A15 1.54133 0.00038 0.00000 0.04688 0.04773 1.58906 A16 2.09310 0.00028 0.00000 -0.00623 -0.00698 2.08612 A17 2.00883 -0.00022 0.00000 -0.00116 -0.00102 2.00781 A18 2.10866 -0.00010 0.00000 0.01466 0.01558 2.12424 A19 1.92408 -0.00137 0.00000 0.00231 -0.00643 1.91765 A20 2.09148 0.00042 0.00000 -0.00882 -0.00911 2.08237 A21 2.10761 -0.00071 0.00000 -0.00189 -0.00091 2.10670 A22 1.57558 0.00046 0.00000 -0.04264 -0.03890 1.53668 A23 1.57419 0.00101 0.00000 0.02357 0.02667 1.60086 A24 2.00266 0.00031 0.00000 0.01894 0.01886 2.02152 A25 2.08353 -0.00022 0.00000 0.01310 0.01329 2.09683 A26 2.11680 0.00041 0.00000 0.00174 0.00158 2.11837 A27 2.07076 -0.00018 0.00000 -0.01735 -0.01772 2.05304 A28 2.11477 0.00047 0.00000 -0.00322 -0.00339 2.11138 A29 2.08861 -0.00039 0.00000 0.00352 0.00310 2.09172 A30 2.06576 -0.00002 0.00000 -0.00646 -0.00690 2.05886 D1 3.11408 -0.00014 0.00000 -0.18525 -0.18495 2.92913 D2 0.97387 -0.00041 0.00000 -0.19343 -0.19346 0.78041 D3 -1.15271 -0.00014 0.00000 -0.22002 -0.21863 -1.37134 D4 -1.04251 0.00016 0.00000 -0.22284 -0.22339 -1.26590 D5 3.10046 -0.00011 0.00000 -0.23102 -0.23190 2.86856 D6 0.97389 0.00016 0.00000 -0.25761 -0.25707 0.71682 D7 0.96544 0.00029 0.00000 -0.18046 -0.18035 0.78509 D8 -1.17477 0.00002 0.00000 -0.18864 -0.18885 -1.36363 D9 2.98184 0.00029 0.00000 -0.21523 -0.21403 2.76781 D10 -0.08473 0.00082 0.00000 0.22698 0.22572 0.14100 D11 1.70516 0.00070 0.00000 0.17039 0.16869 1.87385 D12 -1.88108 0.00084 0.00000 0.19635 0.19670 -1.68438 D13 -1.85146 0.00030 0.00000 0.19706 0.19768 -1.65378 D14 -0.06157 0.00018 0.00000 0.14048 0.14064 0.07906 D15 2.63537 0.00033 0.00000 0.16644 0.16866 2.80402 D16 1.72628 0.00059 0.00000 0.24338 0.24175 1.96803 D17 -2.76702 0.00047 0.00000 0.18679 0.18471 -2.58231 D18 -0.07008 0.00061 0.00000 0.21276 0.21273 0.14265 D19 1.92866 -0.00048 0.00000 0.01415 0.01615 1.94481 D20 -1.04415 -0.00059 0.00000 0.03317 0.03665 -1.00750 D21 0.03726 -0.00076 0.00000 -0.01115 -0.01056 0.02670 D22 -2.93554 -0.00086 0.00000 0.00787 0.00994 -2.92560 D23 -2.69673 0.00003 0.00000 -0.00131 -0.00124 -2.69796 D24 0.61365 -0.00007 0.00000 0.01771 0.01927 0.63292 D25 -2.99506 0.00036 0.00000 -0.15056 -0.15111 3.13701 D26 1.15638 0.00002 0.00000 -0.12278 -0.12363 1.03276 D27 -0.84631 -0.00030 0.00000 -0.14163 -0.14182 -0.98813 D28 -0.83639 0.00057 0.00000 -0.17915 -0.17920 -1.01560 D29 -2.96814 0.00023 0.00000 -0.15137 -0.15172 -3.11985 D30 1.31236 -0.00009 0.00000 -0.17022 -0.16991 1.14245 D31 1.27516 0.00057 0.00000 -0.15781 -0.15805 1.11711 D32 -0.85658 0.00023 0.00000 -0.13003 -0.13057 -0.98715 D33 -2.85927 -0.00009 0.00000 -0.14888 -0.14876 -3.00803 D34 1.04014 0.00067 0.00000 0.02996 0.02699 1.06714 D35 -1.91924 0.00029 0.00000 0.07022 0.06916 -1.85009 D36 2.96473 0.00007 0.00000 -0.03053 -0.03272 2.93202 D37 0.00535 -0.00032 0.00000 0.00973 0.00945 0.01479 D38 -0.59644 -0.00011 0.00000 -0.01085 -0.01151 -0.60795 D39 2.72736 -0.00050 0.00000 0.02942 0.03065 2.75801 D40 -0.02100 -0.00003 0.00000 -0.01798 -0.01690 -0.03790 D41 2.94071 0.00031 0.00000 -0.05671 -0.05728 2.88343 D42 -2.99500 -0.00013 0.00000 -0.00194 0.00024 -2.99477 D43 -0.03330 0.00021 0.00000 -0.04068 -0.04015 -0.07344 Item Value Threshold Converged? Maximum Force 0.008617 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.331339 0.001800 NO RMS Displacement 0.102429 0.001200 NO Predicted change in Energy=-2.141731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002278 -0.404951 0.007244 2 6 0 2.088251 -0.311561 0.080809 3 6 0 1.077199 2.313260 -0.007165 4 6 0 -0.511197 0.902431 0.103743 5 1 0 0.012104 -0.866656 -0.992626 6 1 0 -0.051973 -1.078564 0.872983 7 1 0 -0.945416 1.377756 -0.788410 8 1 0 -0.844744 1.304150 1.070234 9 1 0 0.518116 3.255503 0.076384 10 1 0 2.331573 -1.376953 0.226233 11 6 0 2.317968 0.550874 1.089376 12 1 0 2.765586 0.194127 2.031722 13 6 0 1.799806 1.857916 1.067301 14 1 0 1.803333 2.431105 2.008396 15 1 0 2.038041 -0.005960 -0.975304 16 1 0 1.310774 1.999692 -1.036423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089358 0.000000 3 C 2.923068 2.814187 0.000000 4 C 1.407911 2.869047 2.127379 0.000000 5 H 1.101367 2.402245 3.495344 2.146052 0.000000 6 H 1.098272 2.407569 3.681596 2.174156 1.878698 7 H 2.170076 3.579451 2.361458 1.100190 2.448660 8 H 2.183671 3.491696 2.423418 1.098516 3.114801 9 H 3.697268 3.897344 1.098807 2.568498 4.288476 10 H 2.533448 1.102458 3.904561 3.645810 2.669449 11 C 2.728925 1.346763 2.418246 3.016494 3.414840 12 H 3.477539 2.126162 3.390934 3.867312 4.225353 13 C 3.078212 2.400624 1.372580 2.679950 3.855188 14 H 3.910450 3.364370 2.145610 3.364757 4.805191 15 H 2.295414 1.100586 2.690593 2.913439 2.201254 16 H 2.929797 2.682270 1.101024 2.413201 3.147128 6 7 8 9 10 6 H 0.000000 7 H 3.097090 0.000000 8 H 2.518872 1.862823 0.000000 9 H 4.443389 2.532929 2.579322 0.000000 10 H 2.487692 4.399611 4.241419 4.977021 0.000000 11 C 2.884183 3.854801 3.251236 3.403034 2.112278 12 H 3.301675 4.808914 3.897575 4.271592 2.432375 13 C 3.477032 3.348203 2.701908 2.139602 3.384457 14 H 4.129055 4.060454 3.026959 2.462536 4.237505 15 H 2.989113 3.294027 3.769756 3.748781 1.846477 16 H 3.870215 2.353446 3.093225 1.855723 3.746741 11 12 13 14 15 11 C 0.000000 12 H 1.102564 0.000000 13 C 1.406178 2.151983 0.000000 14 H 2.155161 2.435272 1.101916 0.000000 15 H 2.156694 3.100252 2.775432 3.859642 0.000000 16 H 2.762704 3.845784 2.164465 3.114426 2.134313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.573738 -0.459865 -0.196731 2 6 0 -0.143205 -1.443137 0.474612 3 6 0 -0.621028 1.329680 0.527737 4 6 0 1.292691 0.915528 -0.304064 5 1 0 2.158078 -0.784860 0.678446 6 1 0 1.638082 -1.076758 -1.103100 7 1 0 1.721540 1.611919 0.431833 8 1 0 1.005404 1.355737 -1.268646 9 1 0 -0.679704 2.415724 0.371397 10 1 0 0.142631 -2.492261 0.292818 11 6 0 -1.118915 -0.896260 -0.275513 12 1 0 -1.635528 -1.501482 -1.038706 13 6 0 -1.353137 0.490273 -0.274378 14 1 0 -1.982191 0.908693 -1.076522 15 1 0 0.126917 -1.074666 1.475887 16 1 0 -0.276093 1.020639 1.526620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999808 3.8799937 2.4612018 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3717086090 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115229848321 A.U. after 14 cycles Convg = 0.3086D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013398083 0.028120493 0.001321391 2 6 -0.004668196 -0.034137160 -0.031802747 3 6 -0.005658622 0.003381532 -0.005134366 4 6 0.009824367 -0.020904658 -0.003267949 5 1 -0.000349025 -0.003091531 0.002377579 6 1 0.002021902 0.000480890 -0.000864106 7 1 -0.000107083 -0.000460879 0.000611326 8 1 -0.000572064 -0.001976792 -0.000495939 9 1 -0.000069242 0.000930457 -0.001195198 10 1 0.000660100 -0.000843590 -0.001971775 11 6 0.003491099 0.034606529 0.032204262 12 1 -0.000104738 -0.000001284 0.001083093 13 6 0.005701503 -0.008503680 0.008201177 14 1 0.001816605 0.000886494 -0.000410996 15 1 0.002361717 0.002190010 -0.001256464 16 1 -0.000950239 -0.000676833 0.000600711 ------------------------------------------------------------------- Cartesian Forces: Max 0.034606529 RMS 0.011415912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042758392 RMS 0.005588456 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11450 -0.00471 0.00605 0.01001 0.01366 Eigenvalues --- 0.01535 0.01802 0.02049 0.02698 0.02924 Eigenvalues --- 0.03068 0.03394 0.03860 0.04046 0.04131 Eigenvalues --- 0.04743 0.05158 0.05338 0.06245 0.06440 Eigenvalues --- 0.06608 0.07124 0.08007 0.08767 0.08956 Eigenvalues --- 0.09962 0.15690 0.18208 0.24072 0.25805 Eigenvalues --- 0.28885 0.30833 0.31978 0.32142 0.33649 Eigenvalues --- 0.37080 0.39572 0.39653 0.40276 0.41438 Eigenvalues --- 0.46713 0.52864 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.65422 0.50572 0.17815 -0.17455 -0.16507 D24 R15 R2 D39 R6 1 -0.16009 0.15418 -0.14484 0.12509 -0.12374 RFO step: Lambda0=8.081554216D-05 Lambda=-1.05472993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.07571021 RMS(Int)= 0.00377555 Iteration 2 RMS(Cart)= 0.00396703 RMS(Int)= 0.00105953 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00105950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94831 0.00291 0.00000 -0.00110 -0.00038 3.94794 R2 2.66057 -0.02223 0.00000 -0.09898 -0.09943 2.56114 R3 2.08128 -0.00087 0.00000 0.00552 0.00552 2.08680 R4 2.07543 -0.00108 0.00000 0.00700 0.00700 2.08243 R5 2.08334 0.00070 0.00000 -0.00447 -0.00447 2.07887 R6 2.54501 0.04276 0.00000 0.16473 0.16525 2.71026 R7 2.07981 0.00171 0.00000 0.00026 0.00026 2.08007 R8 4.02016 0.00115 0.00000 0.11868 0.11756 4.13772 R9 2.07644 0.00074 0.00000 -0.00266 -0.00266 2.07378 R10 2.59380 0.01047 0.00000 0.03436 0.03445 2.62825 R11 2.08063 -0.00057 0.00000 -0.00661 -0.00661 2.07403 R12 2.07906 -0.00065 0.00000 -0.00180 -0.00180 2.07726 R13 2.07589 -0.00099 0.00000 0.00268 0.00268 2.07857 R14 2.08354 0.00088 0.00000 -0.00094 -0.00094 2.08260 R15 2.65729 -0.00677 0.00000 -0.05362 -0.05311 2.60418 R16 2.08232 0.00012 0.00000 0.00240 0.00240 2.08472 A1 1.89673 0.00596 0.00000 0.06979 0.06682 1.96355 A2 1.61260 -0.00351 0.00000 0.02586 0.02464 1.63724 A3 1.61979 -0.00226 0.00000 -0.03659 -0.03615 1.58364 A4 2.04289 0.00095 0.00000 0.02007 0.01825 2.06114 A5 2.09151 -0.00016 0.00000 0.00663 0.00657 2.09808 A6 2.04761 -0.00106 0.00000 -0.05894 -0.05896 1.98865 A7 1.75361 0.00410 0.00000 0.01551 0.01521 1.76882 A8 1.79803 -0.00722 0.00000 -0.01883 -0.01998 1.77805 A9 1.50382 0.00306 0.00000 0.07271 0.07441 1.57824 A10 2.07421 0.00214 0.00000 0.00345 0.00386 2.07806 A11 1.98776 -0.00051 0.00000 0.01335 0.01135 1.99911 A12 2.15147 -0.00147 0.00000 -0.04346 -0.04444 2.10703 A13 1.75669 0.00171 0.00000 0.02040 0.02143 1.77812 A14 1.70345 0.00058 0.00000 -0.04545 -0.04566 1.65779 A15 1.58906 -0.00254 0.00000 -0.05363 -0.05371 1.53535 A16 2.08612 -0.00125 0.00000 0.01497 0.01532 2.10145 A17 2.00781 -0.00022 0.00000 0.00081 0.00035 2.00816 A18 2.12424 0.00160 0.00000 0.01472 0.01110 2.13534 A19 1.91765 0.00394 0.00000 -0.04898 -0.05156 1.86610 A20 2.08237 -0.00163 0.00000 0.03352 0.03423 2.11660 A21 2.10670 0.00036 0.00000 -0.01138 -0.01220 2.09451 A22 1.53668 0.00020 0.00000 0.00236 0.00408 1.54076 A23 1.60086 -0.00236 0.00000 0.01492 0.01582 1.61668 A24 2.02152 0.00052 0.00000 -0.00895 -0.00925 2.01227 A25 2.09683 0.00210 0.00000 -0.01498 -0.01436 2.08247 A26 2.11837 -0.00278 0.00000 -0.00096 -0.00286 2.11551 A27 2.05304 0.00050 0.00000 0.01336 0.01448 2.06752 A28 2.11138 0.00034 0.00000 0.00563 0.00274 2.11412 A29 2.09172 -0.00016 0.00000 -0.02415 -0.02311 2.06861 A30 2.05886 -0.00034 0.00000 0.00674 0.00697 2.06583 D1 2.92913 0.00074 0.00000 -0.11580 -0.11778 2.81135 D2 0.78041 -0.00053 0.00000 -0.11872 -0.12043 0.65998 D3 -1.37134 0.00078 0.00000 -0.08957 -0.09061 -1.46195 D4 -1.26590 0.00175 0.00000 -0.06661 -0.06655 -1.33246 D5 2.86856 0.00048 0.00000 -0.06954 -0.06920 2.79936 D6 0.71682 0.00179 0.00000 -0.04038 -0.03938 0.67743 D7 0.78509 0.00025 0.00000 -0.12645 -0.12694 0.65815 D8 -1.36363 -0.00102 0.00000 -0.12937 -0.12959 -1.49322 D9 2.76781 0.00029 0.00000 -0.10022 -0.09977 2.66804 D10 0.14100 -0.00243 0.00000 0.11113 0.11224 0.25324 D11 1.87385 -0.00045 0.00000 0.09864 0.09876 1.97261 D12 -1.68438 -0.00239 0.00000 0.13274 0.13368 -1.55070 D13 -1.65378 -0.00218 0.00000 0.02851 0.02877 -1.62501 D14 0.07906 -0.00021 0.00000 0.01602 0.01530 0.09436 D15 2.80402 -0.00214 0.00000 0.05012 0.05021 2.85424 D16 1.96803 -0.00129 0.00000 0.11602 0.11625 2.08428 D17 -2.58231 0.00069 0.00000 0.10353 0.10277 -2.47954 D18 0.14265 -0.00125 0.00000 0.13763 0.13769 0.28034 D19 1.94481 0.00176 0.00000 0.04661 0.04548 1.99029 D20 -1.00750 0.00282 0.00000 0.06138 0.06023 -0.94726 D21 0.02670 0.00062 0.00000 0.03867 0.03856 0.06526 D22 -2.92560 0.00167 0.00000 0.05344 0.05331 -2.87229 D23 -2.69796 0.00024 0.00000 0.11113 0.11008 -2.58788 D24 0.63292 0.00130 0.00000 0.12590 0.12483 0.75775 D25 3.13701 -0.00172 0.00000 -0.12831 -0.12753 3.00948 D26 1.03276 -0.00073 0.00000 -0.15685 -0.15704 0.87572 D27 -0.98813 -0.00131 0.00000 -0.14759 -0.14762 -1.13574 D28 -1.01560 -0.00239 0.00000 -0.12080 -0.11987 -1.13546 D29 -3.11985 -0.00140 0.00000 -0.14934 -0.14937 3.01396 D30 1.14245 -0.00198 0.00000 -0.14007 -0.13995 1.00250 D31 1.11711 -0.00113 0.00000 -0.11974 -0.11809 0.99902 D32 -0.98715 -0.00014 0.00000 -0.14828 -0.14760 -1.13474 D33 -3.00803 -0.00072 0.00000 -0.13901 -0.13817 3.13698 D34 1.06714 -0.00290 0.00000 0.05816 0.05736 1.12450 D35 -1.85009 -0.00204 0.00000 0.11872 0.11722 -1.73287 D36 2.93202 -0.00089 0.00000 0.05836 0.05828 2.99030 D37 0.01479 -0.00003 0.00000 0.11892 0.11814 0.13293 D38 -0.60795 -0.00057 0.00000 0.14804 0.14852 -0.45943 D39 2.75801 0.00030 0.00000 0.20860 0.20838 2.96640 D40 -0.03790 0.00143 0.00000 -0.05356 -0.05482 -0.09272 D41 2.88343 0.00060 0.00000 -0.11688 -0.11835 2.76508 D42 -2.99477 0.00228 0.00000 -0.03623 -0.03720 -3.03197 D43 -0.07344 0.00145 0.00000 -0.09955 -0.10073 -0.17417 Item Value Threshold Converged? Maximum Force 0.042758 0.000450 NO RMS Force 0.005588 0.000300 NO Maximum Displacement 0.237684 0.001800 NO RMS Displacement 0.076008 0.001200 NO Predicted change in Energy=-8.314657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002680 -0.350864 -0.034789 2 6 0 2.089051 -0.348186 0.073057 3 6 0 1.112435 2.318712 -0.048871 4 6 0 -0.527941 0.882268 0.151365 5 1 0 -0.017554 -0.777397 -1.053176 6 1 0 -0.051974 -1.104855 0.766997 7 1 0 -1.045144 1.409749 -0.662633 8 1 0 -0.773953 1.227772 1.166233 9 1 0 0.577795 3.276789 -0.025846 10 1 0 2.297735 -1.412885 0.254908 11 6 0 2.329049 0.598181 1.123649 12 1 0 2.775273 0.252151 2.070060 13 6 0 1.802825 1.870790 1.072326 14 1 0 1.695622 2.432032 2.016006 15 1 0 2.151448 -0.043957 -0.982947 16 1 0 1.294353 1.911869 -1.051842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.089158 0.000000 3 C 2.891087 2.842708 0.000000 4 C 1.355295 2.892887 2.189588 0.000000 5 H 1.104289 2.427016 3.445488 2.113268 0.000000 6 H 1.101976 2.374466 3.707061 2.134059 1.849715 7 H 2.142868 3.668072 2.420343 1.099239 2.447871 8 H 2.130188 3.446081 2.495012 1.099934 3.085226 9 H 3.672969 3.928629 1.097398 2.643442 4.224484 10 H 2.545405 1.100091 3.927089 3.641825 2.734134 11 C 2.766704 1.434208 2.411468 3.031242 3.483866 12 H 3.532886 2.195296 3.394932 3.871648 4.314447 13 C 3.066264 2.450372 1.390811 2.694034 3.852848 14 H 3.849197 3.414594 2.148642 3.289816 4.759757 15 H 2.368628 1.100724 2.744859 3.053470 2.290729 16 H 2.796923 2.646657 1.097527 2.414236 2.992198 6 7 8 9 10 6 H 0.000000 7 H 3.058344 0.000000 8 H 2.474226 1.857798 0.000000 9 H 4.497112 2.554459 2.728873 0.000000 10 H 2.424510 4.470344 4.151969 5.003004 0.000000 11 C 2.949034 3.903155 3.166515 3.400466 2.190908 12 H 3.395992 4.837687 3.790216 4.286043 2.509017 13 C 3.519655 3.366537 2.657457 2.164143 3.419887 14 H 4.138078 3.966354 2.875962 2.476351 4.271697 15 H 3.007138 3.526197 3.846329 3.797338 1.851391 16 H 3.771127 2.424222 3.108977 1.851790 3.710574 11 12 13 14 15 11 C 0.000000 12 H 1.102064 0.000000 13 C 1.378071 2.135677 0.000000 14 H 2.135542 2.433197 1.103185 0.000000 15 H 2.209441 3.130125 2.830538 3.915612 0.000000 16 H 2.743927 3.833282 2.184565 3.137400 2.136496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.554406 -0.460330 -0.159402 2 6 0 -0.160750 -1.478325 0.462295 3 6 0 -0.589484 1.328999 0.589213 4 6 0 1.330934 0.862267 -0.353365 5 1 0 2.144050 -0.764122 0.723481 6 1 0 1.660533 -1.137187 -1.022508 7 1 0 1.794999 1.620271 0.293474 8 1 0 0.994453 1.225019 -1.335733 9 1 0 -0.620432 2.423036 0.509165 10 1 0 0.107153 -2.518630 0.225240 11 6 0 -1.183584 -0.829889 -0.306011 12 1 0 -1.724630 -1.402741 -1.076501 13 6 0 -1.342368 0.538597 -0.272637 14 1 0 -1.865918 1.026084 -1.112440 15 1 0 0.031864 -1.182880 1.504987 16 1 0 -0.177000 0.943232 1.530280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711394 3.7963883 2.4520909 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9664626290 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119260599852 A.U. after 14 cycles Convg = 0.5524D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009664230 -0.034595907 -0.007186643 2 6 0.007406719 0.031613682 0.032186271 3 6 -0.003641551 -0.006146146 0.010745659 4 6 -0.006726392 0.035141048 0.005619365 5 1 0.002049982 -0.001645388 0.000374917 6 1 0.003775908 0.000626021 0.001444804 7 1 0.001787509 0.001810893 -0.000644507 8 1 -0.001447426 0.001262627 -0.000251717 9 1 -0.000161893 -0.000272234 0.000596200 10 1 0.000779282 0.002314053 0.000922051 11 6 -0.003085183 -0.047542479 -0.030064121 12 1 -0.001618091 -0.002486188 -0.001678796 13 6 -0.016466808 0.013866074 -0.012550486 14 1 0.006278035 0.003498924 -0.001342838 15 1 -0.001480974 0.001557359 0.002091237 16 1 0.002886654 0.000997661 -0.000261395 ------------------------------------------------------------------- Cartesian Forces: Max 0.047542479 RMS 0.013563232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047132711 RMS 0.006963805 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11439 -0.01078 0.00965 0.00987 0.01386 Eigenvalues --- 0.01542 0.01804 0.02051 0.02704 0.02922 Eigenvalues --- 0.03065 0.03451 0.03859 0.04036 0.04101 Eigenvalues --- 0.04688 0.05134 0.05407 0.06248 0.06409 Eigenvalues --- 0.06604 0.07083 0.08082 0.08754 0.08877 Eigenvalues --- 0.09916 0.15599 0.18166 0.24040 0.25804 Eigenvalues --- 0.29190 0.30831 0.31980 0.32196 0.34086 Eigenvalues --- 0.39242 0.39641 0.39836 0.40275 0.43855 Eigenvalues --- 0.46929 0.53631 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.65058 0.50671 0.17846 -0.17360 -0.16616 D24 R15 R2 R6 D39 1 -0.16040 0.15735 -0.14358 -0.12878 0.12526 RFO step: Lambda0=1.422615044D-06 Lambda=-1.39581115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.08781964 RMS(Int)= 0.00467140 Iteration 2 RMS(Cart)= 0.00514824 RMS(Int)= 0.00140609 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00140602 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94794 -0.00356 0.00000 0.09427 0.09364 4.04158 R2 2.56114 0.03437 0.00000 0.10326 0.10237 2.66351 R3 2.08680 0.00025 0.00000 -0.00908 -0.00908 2.07773 R4 2.08243 0.00044 0.00000 -0.00358 -0.00358 2.07885 R5 2.07887 -0.00194 0.00000 -0.00043 -0.00043 2.07844 R6 2.71026 -0.04713 0.00000 -0.13865 -0.13828 2.57198 R7 2.08007 -0.00166 0.00000 0.00399 0.00399 2.08406 R8 4.13772 -0.00787 0.00000 -0.11927 -0.11929 4.01843 R9 2.07378 -0.00015 0.00000 -0.00096 -0.00096 2.07283 R10 2.62825 -0.01217 0.00000 -0.05200 -0.05141 2.57684 R11 2.07403 0.00035 0.00000 0.00858 0.00858 2.08261 R12 2.07726 0.00051 0.00000 -0.00692 -0.00692 2.07034 R13 2.07857 0.00049 0.00000 -0.00674 -0.00674 2.07184 R14 2.08260 -0.00132 0.00000 -0.00080 -0.00080 2.08180 R15 2.60418 0.01880 0.00000 0.08864 0.08957 2.69375 R16 2.08472 0.00002 0.00000 -0.00246 -0.00246 2.08226 A1 1.96355 -0.00568 0.00000 -0.03317 -0.03872 1.92484 A2 1.63724 0.00184 0.00000 0.03001 0.03216 1.66941 A3 1.58364 -0.00031 0.00000 -0.07843 -0.07583 1.50782 A4 2.06114 0.00190 0.00000 0.04117 0.04151 2.10265 A5 2.09808 0.00129 0.00000 0.01262 0.00939 2.10747 A6 1.98865 -0.00090 0.00000 -0.01150 -0.01201 1.97665 A7 1.76882 -0.00206 0.00000 -0.00609 -0.00412 1.76470 A8 1.77805 0.00514 0.00000 -0.00182 -0.00352 1.77453 A9 1.57824 -0.00148 0.00000 -0.00413 -0.00483 1.57341 A10 2.07806 -0.00214 0.00000 0.00511 0.00524 2.08330 A11 1.99911 0.00151 0.00000 -0.00182 -0.00192 1.99718 A12 2.10703 -0.00016 0.00000 0.00209 0.00224 2.10927 A13 1.77812 -0.00030 0.00000 0.03242 0.03410 1.81222 A14 1.65779 -0.00098 0.00000 -0.01357 -0.01739 1.64040 A15 1.53535 0.00235 0.00000 -0.02200 -0.02210 1.51325 A16 2.10145 0.00231 0.00000 0.03959 0.03986 2.14131 A17 2.00816 0.00028 0.00000 0.00067 0.00084 2.00900 A18 2.13534 -0.00300 0.00000 -0.04086 -0.04106 2.09428 A19 1.86610 -0.00345 0.00000 -0.02870 -0.03419 1.83191 A20 2.11660 0.00225 0.00000 0.01392 0.01295 2.12955 A21 2.09451 -0.00074 0.00000 -0.01916 -0.01826 2.07624 A22 1.54076 -0.00082 0.00000 -0.03357 -0.03027 1.51049 A23 1.61668 0.00254 0.00000 0.03776 0.03910 1.65579 A24 2.01227 -0.00084 0.00000 0.01585 0.01590 2.02818 A25 2.08247 -0.00445 0.00000 -0.00566 -0.00586 2.07661 A26 2.11551 0.00390 0.00000 0.00768 0.00752 2.12303 A27 2.06752 0.00100 0.00000 0.00558 0.00500 2.07252 A28 2.11412 0.00049 0.00000 -0.01056 -0.01060 2.10352 A29 2.06861 0.00004 0.00000 0.03232 0.03151 2.10012 A30 2.06583 0.00028 0.00000 -0.00703 -0.00797 2.05787 D1 2.81135 -0.00070 0.00000 -0.13159 -0.13002 2.68133 D2 0.65998 0.00048 0.00000 -0.13414 -0.13283 0.52715 D3 -1.46195 0.00031 0.00000 -0.13501 -0.13347 -1.59542 D4 -1.33246 0.00049 0.00000 -0.08020 -0.08003 -1.41249 D5 2.79936 0.00167 0.00000 -0.08275 -0.08284 2.71652 D6 0.67743 0.00150 0.00000 -0.08362 -0.08348 0.59395 D7 0.65815 -0.00035 0.00000 -0.09659 -0.09783 0.56032 D8 -1.49322 0.00083 0.00000 -0.09914 -0.10064 -1.59385 D9 2.66804 0.00066 0.00000 -0.10001 -0.10127 2.56677 D10 0.25324 0.00234 0.00000 0.17254 0.17098 0.42422 D11 1.97261 -0.00006 0.00000 0.11767 0.11604 2.08864 D12 -1.55070 0.00182 0.00000 0.15347 0.15320 -1.39750 D13 -1.62501 0.00275 0.00000 0.13206 0.13229 -1.49272 D14 0.09436 0.00035 0.00000 0.07719 0.07735 0.17171 D15 2.85424 0.00224 0.00000 0.11299 0.11451 2.96875 D16 2.08428 -0.00135 0.00000 0.05461 0.05303 2.13731 D17 -2.47954 -0.00375 0.00000 -0.00026 -0.00192 -2.48145 D18 0.28034 -0.00187 0.00000 0.03554 0.03525 0.31559 D19 1.99029 -0.00054 0.00000 0.04658 0.04833 2.03862 D20 -0.94726 -0.00319 0.00000 0.00265 0.00529 -0.94198 D21 0.06526 -0.00056 0.00000 0.05305 0.05351 0.11877 D22 -2.87229 -0.00320 0.00000 0.00912 0.01046 -2.86183 D23 -2.58788 0.00086 0.00000 0.04110 0.04097 -2.54691 D24 0.75775 -0.00179 0.00000 -0.00283 -0.00207 0.75568 D25 3.00948 0.00178 0.00000 -0.19075 -0.19030 2.81918 D26 0.87572 0.00022 0.00000 -0.18954 -0.19018 0.68554 D27 -1.13574 0.00112 0.00000 -0.20374 -0.20385 -1.33959 D28 -1.13546 0.00383 0.00000 -0.14566 -0.14549 -1.28096 D29 3.01396 0.00228 0.00000 -0.14444 -0.14537 2.86859 D30 1.00250 0.00317 0.00000 -0.15864 -0.15904 0.84346 D31 0.99902 0.00100 0.00000 -0.18863 -0.18797 0.81105 D32 -1.13474 -0.00055 0.00000 -0.18742 -0.18784 -1.32259 D33 3.13698 0.00034 0.00000 -0.20162 -0.20151 2.93547 D34 1.12450 0.00209 0.00000 0.03248 0.03125 1.15575 D35 -1.73287 -0.00121 0.00000 -0.02562 -0.02616 -1.75903 D36 2.99030 0.00172 0.00000 0.07306 0.07202 3.06232 D37 0.13293 -0.00158 0.00000 0.01496 0.01461 0.14755 D38 -0.45943 0.00021 0.00000 0.07111 0.07071 -0.38872 D39 2.96640 -0.00309 0.00000 0.01301 0.01330 2.97970 D40 -0.09272 0.00155 0.00000 0.05487 0.05626 -0.03646 D41 2.76508 0.00481 0.00000 0.11911 0.11860 2.88368 D42 -3.03197 -0.00045 0.00000 0.01258 0.01455 -3.01742 D43 -0.17417 0.00281 0.00000 0.07682 0.07688 -0.09729 Item Value Threshold Converged? Maximum Force 0.047133 0.000450 NO RMS Force 0.006964 0.000300 NO Maximum Displacement 0.300997 0.001800 NO RMS Displacement 0.088767 0.001200 NO Predicted change in Energy=-1.138695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005404 -0.339598 -0.106564 2 6 0 2.120660 -0.340172 0.125683 3 6 0 1.075623 2.284594 -0.076437 4 6 0 -0.532504 0.925646 0.221951 5 1 0 -0.000469 -0.687919 -1.149405 6 1 0 -0.015948 -1.160639 0.625525 7 1 0 -1.089553 1.528903 -0.503352 8 1 0 -0.676854 1.182700 1.277939 9 1 0 0.582736 3.261571 -0.152263 10 1 0 2.311724 -1.404695 0.325640 11 6 0 2.288651 0.567416 1.125923 12 1 0 2.720805 0.233468 2.082653 13 6 0 1.747341 1.883327 1.040346 14 1 0 1.698715 2.482057 1.964089 15 1 0 2.239022 -0.046081 -0.930607 16 1 0 1.247155 1.771592 -1.036625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138712 0.000000 3 C 2.838293 2.832375 0.000000 4 C 1.409467 2.941231 2.126463 0.000000 5 H 1.099486 2.499193 3.338423 2.183408 0.000000 6 H 1.100080 2.342670 3.681564 2.186845 1.836867 7 H 2.196386 3.767571 2.332662 1.095576 2.552995 8 H 2.164506 3.387170 2.473799 1.096369 3.138266 9 H 3.649166 3.926196 1.096892 2.615404 4.114959 10 H 2.586564 1.099862 3.911580 3.678433 2.834741 11 C 2.757605 1.361035 2.421942 2.984026 3.463099 12 H 3.543063 2.125787 3.402265 3.811212 4.324406 13 C 3.054327 2.433089 1.363607 2.604729 3.802782 14 H 3.892732 3.394519 2.142658 3.230449 4.757081 15 H 2.408869 1.102836 2.741377 3.154996 2.339904 16 H 2.625079 2.563887 1.102068 2.338124 2.760159 6 7 8 9 10 6 H 0.000000 7 H 3.108155 0.000000 8 H 2.520651 1.860961 0.000000 9 H 4.529825 2.433506 2.820239 0.000000 10 H 2.359566 4.567483 4.066089 4.999182 0.000000 11 C 2.923654 3.871854 3.032475 3.435459 2.128428 12 H 3.399496 4.783764 3.618382 4.328463 2.436806 13 C 3.542174 3.249090 2.534571 2.162910 3.411806 14 H 4.242766 3.843333 2.793288 2.516346 4.262293 15 H 2.957817 3.707092 3.858745 3.780167 1.851829 16 H 3.599466 2.409041 3.066889 1.855690 3.616333 11 12 13 14 15 11 C 0.000000 12 H 1.101640 0.000000 13 C 1.425469 2.180841 0.000000 14 H 2.171728 2.472828 1.101882 0.000000 15 H 2.146661 3.064311 2.801610 3.881067 0.000000 16 H 2.685399 3.777216 2.139271 3.116561 2.073397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.388337 -0.862774 -0.100929 2 6 0 -0.619538 -1.382338 0.421162 3 6 0 -0.160915 1.406168 0.611553 4 6 0 1.472825 0.509267 -0.412317 5 1 0 1.844402 -1.254757 0.819518 6 1 0 1.302298 -1.616150 -0.897922 7 1 0 2.116013 1.194180 0.151146 8 1 0 1.157432 0.848504 -1.406033 9 1 0 0.103948 2.470014 0.646922 10 1 0 -0.638791 -2.449026 0.153762 11 6 0 -1.335683 -0.494983 -0.321909 12 1 0 -2.009197 -0.876327 -1.105852 13 6 0 -1.095869 0.908176 -0.247102 14 1 0 -1.521859 1.547037 -1.037377 15 1 0 -0.398326 -1.182184 1.482883 16 1 0 0.149137 0.817617 1.490206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3297107 3.9059111 2.4858368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3601606184 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119246808530 A.U. after 15 cycles Convg = 0.2223D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021083524 0.025439717 0.008193817 2 6 0.006759381 -0.010312341 -0.016643849 3 6 -0.002681394 0.002211396 -0.010671225 4 6 0.012417227 -0.036775396 -0.009344170 5 1 0.000504603 0.003355968 -0.000087337 6 1 0.001289535 0.003308568 0.002562875 7 1 -0.000102758 -0.001035256 -0.002161915 8 1 -0.003536957 -0.000636889 0.000974878 9 1 -0.000640899 -0.000116966 0.002102860 10 1 0.000870623 -0.000953665 -0.001313396 11 6 -0.006188542 0.029329438 0.015491723 12 1 -0.003538917 0.001890634 0.002550721 13 6 0.015909836 -0.020404032 0.013154941 14 1 0.004281501 0.000928081 -0.001180520 15 1 -0.006314627 -0.001176719 -0.000287482 16 1 0.002054911 0.004947462 -0.003341921 ------------------------------------------------------------------- Cartesian Forces: Max 0.036775396 RMS 0.010676827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035972388 RMS 0.005609977 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11417 -0.00612 0.00838 0.01203 0.01371 Eigenvalues --- 0.01527 0.01854 0.02067 0.02710 0.02932 Eigenvalues --- 0.03052 0.03428 0.03902 0.04073 0.04159 Eigenvalues --- 0.04686 0.05135 0.05392 0.06236 0.06392 Eigenvalues --- 0.06594 0.07080 0.08103 0.08779 0.08950 Eigenvalues --- 0.09832 0.15571 0.17988 0.24054 0.25802 Eigenvalues --- 0.29275 0.30832 0.31980 0.32198 0.34158 Eigenvalues --- 0.39279 0.39639 0.40215 0.40280 0.46062 Eigenvalues --- 0.48713 0.53706 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.64125 0.51253 0.18720 -0.17199 -0.16638 D24 R15 R2 R6 D38 1 -0.16154 0.16011 -0.13990 -0.13768 0.12605 RFO step: Lambda0=2.776040321D-04 Lambda=-1.05055812D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09355144 RMS(Int)= 0.00769410 Iteration 2 RMS(Cart)= 0.00703388 RMS(Int)= 0.00145493 Iteration 3 RMS(Cart)= 0.00006464 RMS(Int)= 0.00145321 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00145321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04158 0.00425 0.00000 0.00961 0.00979 4.05137 R2 2.66351 -0.03597 0.00000 -0.12228 -0.12275 2.54076 R3 2.07773 -0.00098 0.00000 -0.00165 -0.00165 2.07608 R4 2.07885 -0.00078 0.00000 0.00078 0.00078 2.07963 R5 2.07844 0.00084 0.00000 -0.00022 -0.00022 2.07821 R6 2.57198 0.02093 0.00000 0.04214 0.04185 2.61384 R7 2.08406 -0.00072 0.00000 -0.00943 -0.00943 2.07463 R8 4.01843 0.00912 0.00000 -0.05244 -0.05398 3.96446 R9 2.07283 0.00004 0.00000 0.00421 0.00421 2.07703 R10 2.57684 0.01395 0.00000 0.05287 0.05437 2.63121 R11 2.08261 0.00093 0.00000 0.00393 0.00393 2.08654 R12 2.07034 0.00091 0.00000 0.01656 0.01656 2.08690 R13 2.07184 0.00126 0.00000 0.02403 0.02403 2.09587 R14 2.08180 0.00025 0.00000 -0.00016 -0.00016 2.08164 R15 2.69375 -0.02289 0.00000 -0.08155 -0.08027 2.61348 R16 2.08226 -0.00067 0.00000 -0.00460 -0.00460 2.07765 A1 1.92484 0.00290 0.00000 -0.03188 -0.03637 1.88846 A2 1.66941 -0.00226 0.00000 0.02299 0.02364 1.69304 A3 1.50782 -0.00044 0.00000 -0.04212 -0.03968 1.46813 A4 2.10265 -0.00146 0.00000 -0.00644 -0.00518 2.09747 A5 2.10747 -0.00090 0.00000 -0.00075 -0.00305 2.10443 A6 1.97665 0.00239 0.00000 0.03365 0.03339 2.01004 A7 1.76470 0.00047 0.00000 0.02823 0.02920 1.79390 A8 1.77453 -0.00018 0.00000 0.02626 0.02303 1.79756 A9 1.57341 -0.00383 0.00000 -0.09624 -0.09426 1.47915 A10 2.08330 0.00005 0.00000 -0.01131 -0.01080 2.07250 A11 1.99718 -0.00055 0.00000 0.00435 0.00430 2.00149 A12 2.10927 0.00208 0.00000 0.02508 0.02415 2.13342 A13 1.81222 0.00082 0.00000 0.00800 0.01019 1.82240 A14 1.64040 0.00182 0.00000 0.01843 0.01670 1.65710 A15 1.51325 0.00031 0.00000 0.10078 0.09901 1.61226 A16 2.14131 -0.00210 0.00000 -0.01521 -0.01634 2.12497 A17 2.00900 -0.00071 0.00000 -0.03532 -0.03811 1.97089 A18 2.09428 0.00202 0.00000 0.01464 0.01085 2.10514 A19 1.83191 0.00201 0.00000 -0.00955 -0.01478 1.81713 A20 2.12955 -0.00130 0.00000 0.01526 0.01486 2.14441 A21 2.07624 0.00010 0.00000 -0.00142 -0.00183 2.07441 A22 1.51049 0.00026 0.00000 -0.00445 -0.00088 1.50961 A23 1.65579 -0.00025 0.00000 0.08650 0.08741 1.74319 A24 2.02818 0.00051 0.00000 -0.03872 -0.04010 1.98808 A25 2.07661 0.00443 0.00000 0.02451 0.02502 2.10163 A26 2.12303 -0.00279 0.00000 -0.01136 -0.01285 2.11019 A27 2.07252 -0.00180 0.00000 -0.01199 -0.01115 2.06137 A28 2.10352 -0.00154 0.00000 -0.01861 -0.01939 2.08413 A29 2.10012 0.00225 0.00000 0.02119 0.02032 2.12044 A30 2.05787 -0.00079 0.00000 0.01374 0.01233 2.07019 D1 2.68133 0.00111 0.00000 -0.12637 -0.12607 2.55525 D2 0.52715 0.00094 0.00000 -0.13448 -0.13520 0.39194 D3 -1.59542 -0.00025 0.00000 -0.14022 -0.14029 -1.73571 D4 -1.41249 -0.00062 0.00000 -0.13387 -0.13386 -1.54635 D5 2.71652 -0.00079 0.00000 -0.14199 -0.14299 2.57353 D6 0.59395 -0.00197 0.00000 -0.14772 -0.14808 0.44588 D7 0.56032 0.00181 0.00000 -0.10406 -0.10457 0.45576 D8 -1.59385 0.00164 0.00000 -0.11217 -0.11370 -1.70755 D9 2.56677 0.00045 0.00000 -0.11790 -0.11879 2.44798 D10 0.42422 -0.00193 0.00000 0.15499 0.15258 0.57680 D11 2.08864 -0.00073 0.00000 0.14829 0.14645 2.23509 D12 -1.39750 -0.00295 0.00000 0.05643 0.05605 -1.34145 D13 -1.49272 -0.00029 0.00000 0.15299 0.15215 -1.34056 D14 0.17171 0.00092 0.00000 0.14630 0.14602 0.31772 D15 2.96875 -0.00131 0.00000 0.05444 0.05562 3.02438 D16 2.13731 -0.00100 0.00000 0.08111 0.07930 2.21661 D17 -2.48145 0.00021 0.00000 0.07442 0.07316 -2.40829 D18 0.31559 -0.00202 0.00000 -0.01744 -0.01723 0.29836 D19 2.03862 -0.00050 0.00000 -0.00221 -0.00288 2.03574 D20 -0.94198 0.00082 0.00000 -0.00959 -0.00957 -0.95155 D21 0.11877 -0.00098 0.00000 -0.04964 -0.04963 0.06915 D22 -2.86183 0.00034 0.00000 -0.05703 -0.05631 -2.91814 D23 -2.54691 -0.00461 0.00000 -0.09397 -0.09527 -2.64218 D24 0.75568 -0.00329 0.00000 -0.10136 -0.10196 0.65372 D25 2.81918 0.00012 0.00000 -0.12117 -0.12078 2.69840 D26 0.68554 0.00120 0.00000 -0.13487 -0.13457 0.55097 D27 -1.33959 0.00067 0.00000 -0.09350 -0.09337 -1.43296 D28 -1.28096 -0.00126 0.00000 -0.12881 -0.12942 -1.41037 D29 2.86859 -0.00018 0.00000 -0.14251 -0.14321 2.72538 D30 0.84346 -0.00071 0.00000 -0.10113 -0.10201 0.74145 D31 0.81105 0.00073 0.00000 -0.10985 -0.10938 0.70167 D32 -1.32259 0.00182 0.00000 -0.12354 -0.12318 -1.44577 D33 2.93547 0.00128 0.00000 -0.08217 -0.08197 2.85349 D34 1.15575 -0.00331 0.00000 -0.07106 -0.07323 1.08252 D35 -1.75903 -0.00279 0.00000 -0.15700 -0.15899 -1.91801 D36 3.06232 -0.00166 0.00000 -0.05281 -0.05419 3.00813 D37 0.14755 -0.00113 0.00000 -0.13875 -0.13995 0.00760 D38 -0.38872 -0.00483 0.00000 -0.19896 -0.19926 -0.58798 D39 2.97970 -0.00431 0.00000 -0.28490 -0.28503 2.69467 D40 -0.03646 -0.00047 0.00000 0.10590 0.10436 0.06790 D41 2.88368 -0.00059 0.00000 0.19089 0.18883 3.07250 D42 -3.01742 0.00029 0.00000 0.09527 0.09457 -2.92285 D43 -0.09729 0.00017 0.00000 0.18025 0.17904 0.08175 Item Value Threshold Converged? Maximum Force 0.035972 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.319961 0.001800 NO RMS Displacement 0.094891 0.001200 NO Predicted change in Energy=-8.677958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019146 -0.308714 -0.176827 2 6 0 2.096027 -0.335175 0.171905 3 6 0 1.055473 2.226010 -0.106803 4 6 0 -0.501779 0.868427 0.258054 5 1 0 0.019792 -0.525904 -1.253055 6 1 0 -0.024025 -1.192392 0.479051 7 1 0 -1.130765 1.526156 -0.367517 8 1 0 -0.636405 1.021829 1.348199 9 1 0 0.552964 3.198398 -0.206844 10 1 0 2.292406 -1.393709 0.396355 11 6 0 2.256882 0.599292 1.178926 12 1 0 2.637982 0.294795 2.166586 13 6 0 1.778479 1.888828 1.034375 14 1 0 1.868031 2.581877 1.883167 15 1 0 2.172699 -0.070067 -0.890689 16 1 0 1.293086 1.762517 -1.080385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.143891 0.000000 3 C 2.754003 2.778507 0.000000 4 C 1.344513 2.864380 2.097900 0.000000 5 H 1.098615 2.525399 3.155877 2.121237 0.000000 6 H 1.100494 2.307331 3.632356 2.126984 1.856426 7 H 2.153789 3.764002 2.310282 1.104341 2.513744 8 H 2.115906 3.269757 2.535653 1.109086 3.097191 9 H 3.553596 3.874356 1.099118 2.599496 3.905029 10 H 2.617064 1.099744 3.858178 3.597757 2.939118 11 C 2.800508 1.383183 2.396392 2.920727 3.490726 12 H 3.593903 2.160863 3.376718 3.718823 4.384337 13 C 3.086690 2.406425 1.392378 2.616003 3.762479 14 H 4.020015 3.389630 2.178731 3.345579 4.786457 15 H 2.317485 1.097847 2.671075 3.058302 2.230271 16 H 2.613114 2.571626 1.104150 2.410883 2.624493 6 7 8 9 10 6 H 0.000000 7 H 3.054840 0.000000 8 H 2.456258 1.855375 0.000000 9 H 4.481339 2.378477 2.927492 0.000000 10 H 2.326632 4.563684 3.913920 4.947419 0.000000 11 C 2.983704 3.837540 2.928873 3.402799 2.141433 12 H 3.485080 4.705463 3.452528 4.290848 2.470666 13 C 3.612661 3.249697 2.584926 2.181166 3.383230 14 H 4.449327 3.895240 2.998689 2.545121 4.265675 15 H 2.821594 3.706010 3.754454 3.711340 1.850092 16 H 3.591393 2.537538 3.188977 1.836466 3.625075 11 12 13 14 15 11 C 0.000000 12 H 1.101557 0.000000 13 C 1.382992 2.135788 0.000000 14 H 2.139579 2.429793 1.099446 0.000000 15 H 2.176795 3.113927 2.774626 3.849663 0.000000 16 H 2.717808 3.808645 2.173424 3.128026 2.041585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.532771 -0.588074 -0.058444 2 6 0 -0.377496 -1.440844 0.410527 3 6 0 -0.326010 1.329770 0.613374 4 6 0 1.337052 0.672362 -0.483543 5 1 0 2.005753 -0.775290 0.915308 6 1 0 1.599756 -1.417630 -0.778469 7 1 0 1.874532 1.538426 -0.058552 8 1 0 0.962459 0.837495 -1.514312 9 1 0 -0.218239 2.423140 0.644830 10 1 0 -0.245224 -2.498264 0.138859 11 6 0 -1.253339 -0.668196 -0.330492 12 1 0 -1.854504 -1.122144 -1.134208 13 6 0 -1.264077 0.709268 -0.207432 14 1 0 -1.928980 1.291171 -0.861707 15 1 0 -0.117863 -1.198561 1.449352 16 1 0 0.028904 0.835942 1.534958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5117982 3.8575822 2.5363481 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8969903395 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120026071889 A.U. after 15 cycles Convg = 0.3085D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012222071 -0.041485831 -0.009564184 2 6 0.004564180 -0.004379132 0.002403915 3 6 0.005358422 0.003978947 0.006518650 4 6 -0.020419533 0.042815649 0.014565373 5 1 0.000102550 -0.002037191 -0.001514853 6 1 0.000848242 -0.001754902 0.000323575 7 1 0.001993515 -0.001058599 -0.000727870 8 1 -0.000551335 0.001496440 -0.003914488 9 1 0.000025580 -0.000393103 0.003807069 10 1 -0.000110025 -0.000420855 -0.001192645 11 6 0.006401687 -0.015135007 0.000325265 12 1 -0.000124386 -0.002080575 -0.000051801 13 6 -0.006559578 0.017664600 -0.011276847 14 1 -0.003038757 0.001746252 -0.000279464 15 1 0.001167928 0.001060003 -0.001037193 16 1 -0.001880559 -0.000016695 0.001615497 ------------------------------------------------------------------- Cartesian Forces: Max 0.042815649 RMS 0.010592802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048107135 RMS 0.005978894 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11394 -0.00270 0.00745 0.01105 0.01374 Eigenvalues --- 0.01580 0.01886 0.02067 0.02723 0.02967 Eigenvalues --- 0.03047 0.03437 0.03897 0.04053 0.04320 Eigenvalues --- 0.04760 0.05199 0.05331 0.06254 0.06431 Eigenvalues --- 0.06598 0.07098 0.08134 0.08796 0.09034 Eigenvalues --- 0.09659 0.15486 0.18078 0.24676 0.25806 Eigenvalues --- 0.29270 0.30833 0.31980 0.32196 0.34140 Eigenvalues --- 0.39216 0.39641 0.40265 0.40365 0.46411 Eigenvalues --- 0.51531 0.53503 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.63960 0.50996 0.18669 -0.17411 -0.16700 D24 R15 R2 R6 D38 1 -0.16343 0.15877 -0.14584 -0.14326 0.12480 RFO step: Lambda0=2.064514174D-06 Lambda=-8.95425107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09386578 RMS(Int)= 0.00463107 Iteration 2 RMS(Cart)= 0.00570297 RMS(Int)= 0.00181755 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00181753 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00181753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05137 0.00376 0.00000 0.00272 0.00251 4.05388 R2 2.54076 0.04811 0.00000 0.07569 0.07466 2.61543 R3 2.07608 0.00189 0.00000 0.00120 0.00120 2.07728 R4 2.07963 0.00160 0.00000 -0.00181 -0.00181 2.07782 R5 2.07821 0.00014 0.00000 -0.00096 -0.00096 2.07725 R6 2.61384 0.00300 0.00000 0.00574 0.00537 2.61920 R7 2.07463 0.00134 0.00000 0.00420 0.00420 2.07883 R8 3.96446 0.00174 0.00000 0.02383 0.02259 3.98705 R9 2.07703 -0.00071 0.00000 -0.00143 -0.00143 2.07561 R10 2.63121 -0.00912 0.00000 -0.02168 -0.01969 2.61153 R11 2.08654 -0.00182 0.00000 -0.00398 -0.00398 2.08256 R12 2.08690 -0.00135 0.00000 -0.00829 -0.00829 2.07862 R13 2.09587 -0.00357 0.00000 -0.01423 -0.01423 2.08164 R14 2.08164 0.00049 0.00000 0.00031 0.00031 2.08195 R15 2.61348 0.02362 0.00000 0.02471 0.02631 2.63978 R16 2.07765 0.00064 0.00000 0.00252 0.00252 2.08017 A1 1.88846 -0.00342 0.00000 0.03183 0.02460 1.91306 A2 1.69304 0.00071 0.00000 -0.04215 -0.04065 1.65240 A3 1.46813 0.00154 0.00000 0.03366 0.03776 1.50589 A4 2.09747 0.00108 0.00000 -0.01127 -0.00935 2.08812 A5 2.10443 0.00046 0.00000 0.00389 0.00223 2.10665 A6 2.01004 -0.00107 0.00000 -0.00149 -0.00144 2.00860 A7 1.79390 -0.00011 0.00000 -0.01577 -0.01393 1.77997 A8 1.79756 -0.00091 0.00000 -0.01830 -0.02202 1.77554 A9 1.47915 0.00113 0.00000 0.03707 0.03803 1.51718 A10 2.07250 0.00111 0.00000 0.00747 0.00863 2.08113 A11 2.00149 -0.00028 0.00000 0.00021 0.00016 2.00165 A12 2.13342 -0.00093 0.00000 -0.00864 -0.00931 2.12411 A13 1.82240 -0.00124 0.00000 -0.02944 -0.02655 1.79585 A14 1.65710 -0.00001 0.00000 0.02906 0.02582 1.68292 A15 1.61226 0.00008 0.00000 -0.03608 -0.03653 1.57573 A16 2.12497 0.00083 0.00000 -0.00912 -0.00892 2.11605 A17 1.97089 0.00115 0.00000 0.02216 0.02118 1.99207 A18 2.10514 -0.00155 0.00000 0.00135 0.00207 2.10721 A19 1.81713 0.00110 0.00000 0.05150 0.04399 1.86112 A20 2.14441 0.00154 0.00000 -0.01956 -0.02033 2.12409 A21 2.07441 -0.00112 0.00000 -0.00189 0.00023 2.07464 A22 1.50961 -0.00025 0.00000 0.00914 0.01449 1.52410 A23 1.74319 -0.00137 0.00000 -0.06514 -0.06343 1.67976 A24 1.98808 -0.00018 0.00000 0.02188 0.02132 2.00940 A25 2.10163 -0.00418 0.00000 -0.01515 -0.01447 2.08716 A26 2.11019 0.00453 0.00000 0.01246 0.01086 2.12104 A27 2.06137 -0.00031 0.00000 0.00166 0.00241 2.06378 A28 2.08413 0.00206 0.00000 0.01447 0.01508 2.09921 A29 2.12044 -0.00423 0.00000 -0.02035 -0.02065 2.09979 A30 2.07019 0.00208 0.00000 0.00253 0.00174 2.07193 D1 2.55525 0.00058 0.00000 0.16112 0.16133 2.71659 D2 0.39194 -0.00021 0.00000 0.16744 0.16658 0.55852 D3 -1.73571 0.00053 0.00000 0.16901 0.16914 -1.56657 D4 -1.54635 0.00084 0.00000 0.14006 0.13999 -1.40635 D5 2.57353 0.00004 0.00000 0.14638 0.14524 2.71877 D6 0.44588 0.00078 0.00000 0.14795 0.14780 0.59367 D7 0.45576 -0.00015 0.00000 0.14391 0.14318 0.59893 D8 -1.70755 -0.00095 0.00000 0.15024 0.14842 -1.55913 D9 2.44798 -0.00020 0.00000 0.15180 0.15098 2.59896 D10 0.57680 -0.00166 0.00000 -0.18410 -0.18725 0.38955 D11 2.23509 -0.00075 0.00000 -0.14436 -0.14714 2.08795 D12 -1.34145 -0.00019 0.00000 -0.13773 -0.13854 -1.47999 D13 -1.34056 -0.00066 0.00000 -0.14709 -0.14778 -1.48834 D14 0.31772 0.00025 0.00000 -0.10735 -0.10766 0.21006 D15 3.02438 0.00081 0.00000 -0.10072 -0.09907 2.92531 D16 2.21661 -0.00171 0.00000 -0.12204 -0.12439 2.09222 D17 -2.40829 -0.00080 0.00000 -0.08231 -0.08427 -2.49256 D18 0.29836 -0.00025 0.00000 -0.07568 -0.07567 0.22269 D19 2.03574 -0.00006 0.00000 -0.03691 -0.03646 1.99928 D20 -0.95155 -0.00027 0.00000 -0.02916 -0.02770 -0.97924 D21 0.06915 0.00018 0.00000 -0.00835 -0.00818 0.06097 D22 -2.91814 -0.00003 0.00000 -0.00059 0.00059 -2.91755 D23 -2.64218 0.00049 0.00000 -0.00598 -0.00696 -2.64914 D24 0.65372 0.00028 0.00000 0.00178 0.00180 0.65552 D25 2.69840 0.00338 0.00000 0.17276 0.17367 2.87207 D26 0.55097 0.00175 0.00000 0.18597 0.18571 0.73668 D27 -1.43296 0.00199 0.00000 0.16288 0.16257 -1.27039 D28 -1.41037 0.00391 0.00000 0.16550 0.16589 -1.24449 D29 2.72538 0.00228 0.00000 0.17871 0.17792 2.90330 D30 0.74145 0.00252 0.00000 0.15562 0.15479 0.89624 D31 0.70167 0.00235 0.00000 0.16524 0.16546 0.86713 D32 -1.44577 0.00072 0.00000 0.17845 0.17750 -1.26826 D33 2.85349 0.00096 0.00000 0.15536 0.15437 3.00786 D34 1.08252 0.00103 0.00000 0.00978 0.00678 1.08930 D35 -1.91801 0.00155 0.00000 0.03748 0.03542 -1.88260 D36 3.00813 -0.00022 0.00000 -0.00894 -0.01071 2.99742 D37 0.00760 0.00030 0.00000 0.01877 0.01793 0.02552 D38 -0.58798 0.00118 0.00000 0.03430 0.03370 -0.55428 D39 2.69467 0.00169 0.00000 0.06201 0.06234 2.75701 D40 0.06790 0.00108 0.00000 -0.03276 -0.03333 0.03457 D41 3.07250 0.00006 0.00000 -0.06156 -0.06336 3.00915 D42 -2.92285 0.00122 0.00000 -0.02369 -0.02321 -2.94606 D43 0.08175 0.00021 0.00000 -0.05249 -0.05324 0.02852 Item Value Threshold Converged? Maximum Force 0.048107 0.000450 NO RMS Force 0.005979 0.000300 NO Maximum Displacement 0.342277 0.001800 NO RMS Displacement 0.093042 0.001200 NO Predicted change in Energy=-6.089161D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018771 -0.351639 -0.103529 2 6 0 2.114532 -0.340024 0.121975 3 6 0 1.062935 2.268828 -0.060352 4 6 0 -0.524132 0.902043 0.193814 5 1 0 0.003351 -0.695296 -1.147444 6 1 0 -0.022426 -1.151752 0.650649 7 1 0 -1.082224 1.491277 -0.548642 8 1 0 -0.733275 1.155491 1.245217 9 1 0 0.548224 3.238526 -0.094450 10 1 0 2.329889 -1.401295 0.310763 11 6 0 2.284625 0.577969 1.146385 12 1 0 2.687134 0.242985 2.115696 13 6 0 1.783022 1.878346 1.052668 14 1 0 1.832147 2.529274 1.939007 15 1 0 2.165428 -0.041976 -0.935727 16 1 0 1.281243 1.839410 -1.051533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.145219 0.000000 3 C 2.835278 2.818725 0.000000 4 C 1.384024 2.917265 2.109853 0.000000 5 H 1.099249 2.488921 3.330243 2.151442 0.000000 6 H 1.099535 2.346271 3.658401 2.162979 1.855304 7 H 2.173798 3.744681 2.333392 1.099957 2.513590 8 H 2.145011 3.407086 2.484029 1.101556 3.113335 9 H 3.634674 3.912311 1.098364 2.586928 4.108606 10 H 2.605689 1.099234 3.900347 3.669397 2.835063 11 C 2.780663 1.386022 2.409927 2.983543 3.476646 12 H 3.549712 2.154691 3.387808 3.800028 4.327949 13 C 3.091292 2.428426 1.381961 2.648350 3.825096 14 H 3.987169 3.407964 2.157998 3.353451 4.823746 15 H 2.357789 1.100072 2.705843 3.066067 2.268530 16 H 2.718353 2.611785 1.102043 2.385146 2.840236 6 7 8 9 10 6 H 0.000000 7 H 3.089833 0.000000 8 H 2.486400 1.858077 0.000000 9 H 4.489471 2.432598 2.788545 0.000000 10 H 2.389808 4.555004 4.097967 4.986629 0.000000 11 C 2.925777 3.878520 3.074251 3.410766 2.148907 12 H 3.381326 4.781734 3.645489 4.293360 2.467603 13 C 3.550036 3.305095 2.625137 2.165801 3.406689 14 H 4.318479 3.969810 2.991658 2.507278 4.283492 15 H 2.921455 3.612193 3.820068 3.752970 1.851630 16 H 3.680220 2.441325 3.130669 1.846849 3.668470 11 12 13 14 15 11 C 0.000000 12 H 1.101722 0.000000 13 C 1.396914 2.149849 0.000000 14 H 2.154200 2.447313 1.100781 0.000000 15 H 2.175714 3.108787 2.790625 3.871240 0.000000 16 H 2.725592 3.815290 2.163553 3.118131 2.082020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.514401 -0.648816 -0.117873 2 6 0 -0.397125 -1.449214 0.436563 3 6 0 -0.352297 1.365074 0.588162 4 6 0 1.388808 0.700160 -0.400738 5 1 0 2.016082 -0.965855 0.807411 6 1 0 1.512202 -1.394452 -0.925957 7 1 0 1.940673 1.463642 0.167104 8 1 0 1.075829 1.004603 -1.412066 9 1 0 -0.242786 2.457801 0.569209 10 1 0 -0.277820 -2.514507 0.193185 11 6 0 -1.258560 -0.673508 -0.323219 12 1 0 -1.854232 -1.144763 -1.121269 13 6 0 -1.254395 0.720735 -0.236982 14 1 0 -1.865333 1.296456 -0.949033 15 1 0 -0.141679 -1.183315 1.473000 16 1 0 -0.007931 0.893804 1.522942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963919 3.8444539 2.4726870 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2700891107 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114294428885 A.U. after 14 cycles Convg = 0.6632D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864462 0.001602278 0.002185983 2 6 0.001557511 0.003085868 0.003238180 3 6 -0.000275156 0.000970390 -0.000183779 4 6 0.001073723 -0.002089394 -0.000640183 5 1 0.000230729 -0.000331133 -0.000007593 6 1 0.000388575 0.000853212 0.000822492 7 1 0.000811734 -0.001135379 -0.001098030 8 1 -0.000989187 0.000594033 -0.001214397 9 1 -0.000040024 -0.000054498 0.001910568 10 1 -0.000002612 -0.000046275 -0.000628983 11 6 0.000170127 -0.004863753 -0.003117551 12 1 -0.000682715 -0.000568610 0.000165546 13 6 0.001186802 0.000491479 -0.001671292 14 1 -0.000329931 0.000286348 -0.000032671 15 1 -0.000662912 0.000615126 0.000321665 16 1 -0.000572201 0.000590308 -0.000049952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863753 RMS 0.001387611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004912568 RMS 0.000769299 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11365 -0.00349 0.00697 0.01064 0.01374 Eigenvalues --- 0.01597 0.01877 0.02068 0.02721 0.02969 Eigenvalues --- 0.03050 0.03443 0.03906 0.04089 0.04309 Eigenvalues --- 0.04783 0.05192 0.05331 0.06263 0.06441 Eigenvalues --- 0.06606 0.07132 0.08140 0.08810 0.09020 Eigenvalues --- 0.09883 0.15598 0.18209 0.24848 0.25808 Eigenvalues --- 0.29354 0.30833 0.31982 0.32200 0.34178 Eigenvalues --- 0.39314 0.39646 0.40265 0.40362 0.46771 Eigenvalues --- 0.51641 0.53819 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.64153 0.51349 0.18341 -0.17833 -0.16897 D24 R15 R2 R6 D38 1 -0.16749 0.15655 -0.14437 -0.13637 0.11804 RFO step: Lambda0=3.152194839D-05 Lambda=-5.45195338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10141958 RMS(Int)= 0.00600489 Iteration 2 RMS(Cart)= 0.00697732 RMS(Int)= 0.00178948 Iteration 3 RMS(Cart)= 0.00001872 RMS(Int)= 0.00178937 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05388 0.00023 0.00000 -0.05695 -0.05737 3.99651 R2 2.61543 -0.00288 0.00000 -0.08407 -0.08475 2.53067 R3 2.07728 0.00012 0.00000 0.00517 0.00517 2.08245 R4 2.07782 -0.00006 0.00000 0.00554 0.00554 2.08336 R5 2.07725 -0.00006 0.00000 0.00365 0.00365 2.08090 R6 2.61920 -0.00491 0.00000 -0.04667 -0.04701 2.57219 R7 2.07883 -0.00017 0.00000 0.00327 0.00327 2.08211 R8 3.98705 0.00032 0.00000 -0.00326 -0.00350 3.98354 R9 2.07561 -0.00009 0.00000 0.00103 0.00103 2.07664 R10 2.61153 -0.00029 0.00000 -0.00846 -0.00728 2.60425 R11 2.08256 -0.00030 0.00000 -0.00167 -0.00167 2.08089 R12 2.07862 -0.00028 0.00000 0.00641 0.00641 2.08503 R13 2.08164 -0.00083 0.00000 0.00113 0.00113 2.08276 R14 2.08195 0.00007 0.00000 0.00033 0.00033 2.08228 R15 2.63978 0.00176 0.00000 0.01828 0.01909 2.65888 R16 2.08017 0.00013 0.00000 0.00148 0.00148 2.08166 A1 1.91306 0.00049 0.00000 0.03721 0.02983 1.94289 A2 1.65240 -0.00045 0.00000 -0.05855 -0.05661 1.59579 A3 1.50589 -0.00021 0.00000 0.03997 0.04413 1.55002 A4 2.08812 -0.00015 0.00000 0.02180 0.02327 2.11140 A5 2.10665 -0.00001 0.00000 -0.01095 -0.01220 2.09446 A6 2.00860 0.00025 0.00000 -0.02140 -0.02112 1.98748 A7 1.77997 -0.00013 0.00000 -0.00843 -0.00579 1.77418 A8 1.77554 0.00013 0.00000 -0.02086 -0.02342 1.75212 A9 1.51718 -0.00035 0.00000 0.03345 0.03291 1.55009 A10 2.08113 -0.00011 0.00000 0.01431 0.01490 2.09603 A11 2.00165 0.00006 0.00000 -0.01757 -0.01765 1.98400 A12 2.12411 0.00020 0.00000 0.00142 0.00126 2.12537 A13 1.79585 0.00010 0.00000 -0.00566 -0.00257 1.79329 A14 1.68292 -0.00018 0.00000 0.01346 0.00873 1.69164 A15 1.57573 -0.00010 0.00000 -0.01972 -0.01918 1.55655 A16 2.11605 0.00007 0.00000 -0.01000 -0.00988 2.10618 A17 1.99207 0.00036 0.00000 0.01377 0.01340 2.00547 A18 2.10721 -0.00036 0.00000 0.00067 0.00143 2.10863 A19 1.86112 0.00018 0.00000 0.04465 0.03737 1.89849 A20 2.12409 -0.00015 0.00000 -0.01368 -0.01463 2.10946 A21 2.07464 -0.00007 0.00000 0.03064 0.03262 2.10727 A22 1.52410 0.00009 0.00000 0.01682 0.02128 1.54538 A23 1.67976 -0.00007 0.00000 -0.07438 -0.07263 1.60713 A24 2.00940 0.00014 0.00000 -0.01485 -0.01520 1.99419 A25 2.08716 -0.00049 0.00000 0.01082 0.01171 2.09887 A26 2.12104 0.00014 0.00000 -0.00988 -0.01143 2.10961 A27 2.06378 0.00030 0.00000 -0.00187 -0.00140 2.06237 A28 2.09921 0.00005 0.00000 0.01060 0.01055 2.10976 A29 2.09979 -0.00044 0.00000 0.00021 -0.00002 2.09977 A30 2.07193 0.00033 0.00000 -0.01468 -0.01498 2.05695 D1 2.71659 0.00055 0.00000 0.19205 0.19292 2.90950 D2 0.55852 0.00067 0.00000 0.18789 0.18784 0.74636 D3 -1.56657 0.00053 0.00000 0.18074 0.18155 -1.38502 D4 -1.40635 0.00032 0.00000 0.20055 0.20074 -1.20562 D5 2.71877 0.00045 0.00000 0.19639 0.19566 2.91443 D6 0.59367 0.00031 0.00000 0.18925 0.18937 0.78305 D7 0.59893 0.00057 0.00000 0.18344 0.18260 0.78153 D8 -1.55913 0.00070 0.00000 0.17928 0.17752 -1.38161 D9 2.59896 0.00056 0.00000 0.17214 0.17123 2.77019 D10 0.38955 -0.00034 0.00000 -0.19403 -0.19628 0.19327 D11 2.08795 -0.00017 0.00000 -0.14894 -0.15115 1.93681 D12 -1.47999 -0.00034 0.00000 -0.14647 -0.14691 -1.62689 D13 -1.48834 -0.00002 0.00000 -0.15775 -0.15796 -1.64630 D14 0.21006 0.00015 0.00000 -0.11266 -0.11283 0.09724 D15 2.92531 -0.00002 0.00000 -0.11020 -0.10859 2.81672 D16 2.09222 -0.00030 0.00000 -0.12510 -0.12720 1.96502 D17 -2.49256 -0.00012 0.00000 -0.08001 -0.08207 -2.57463 D18 0.22269 -0.00029 0.00000 -0.07755 -0.07783 0.14486 D19 1.99928 -0.00026 0.00000 -0.02979 -0.02778 1.97149 D20 -0.97924 0.00004 0.00000 -0.02292 -0.01971 -0.99895 D21 0.06097 -0.00014 0.00000 -0.01154 -0.01101 0.04995 D22 -2.91755 0.00016 0.00000 -0.00466 -0.00294 -2.92049 D23 -2.64914 -0.00055 0.00000 -0.00245 -0.00283 -2.65197 D24 0.65552 -0.00025 0.00000 0.00443 0.00524 0.66076 D25 2.87207 0.00110 0.00000 0.17940 0.17981 3.05188 D26 0.73668 0.00121 0.00000 0.18236 0.18185 0.91853 D27 -1.27039 0.00106 0.00000 0.19560 0.19529 -1.07509 D28 -1.24449 0.00114 0.00000 0.17183 0.17160 -1.07289 D29 2.90330 0.00125 0.00000 0.17479 0.17364 3.07694 D30 0.89624 0.00110 0.00000 0.18803 0.18708 1.08332 D31 0.86713 0.00075 0.00000 0.17084 0.17104 1.03817 D32 -1.26826 0.00085 0.00000 0.17380 0.17308 -1.09518 D33 3.00786 0.00070 0.00000 0.18704 0.18652 -3.08880 D34 1.08930 -0.00051 0.00000 -0.00549 -0.00829 1.08102 D35 -1.88260 -0.00011 0.00000 0.02253 0.02153 -1.86106 D36 2.99742 -0.00048 0.00000 -0.00652 -0.00880 2.98862 D37 0.02552 -0.00008 0.00000 0.02151 0.02102 0.04654 D38 -0.55428 -0.00023 0.00000 0.00941 0.00874 -0.54554 D39 2.75701 0.00018 0.00000 0.03744 0.03856 2.79557 D40 0.03457 0.00013 0.00000 -0.04282 -0.04198 -0.00741 D41 3.00915 -0.00034 0.00000 -0.06902 -0.06972 2.93942 D42 -2.94606 0.00050 0.00000 -0.03720 -0.03529 -2.98135 D43 0.02852 0.00003 0.00000 -0.06340 -0.06303 -0.03451 Item Value Threshold Converged? Maximum Force 0.004913 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.359486 0.001800 NO RMS Displacement 0.101584 0.001200 NO Predicted change in Energy=-4.469502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006473 -0.338466 -0.014017 2 6 0 2.106411 -0.319120 0.075360 3 6 0 1.061891 2.290753 -0.021858 4 6 0 -0.510864 0.894573 0.122328 5 1 0 0.012075 -0.838253 -0.995973 6 1 0 -0.013342 -1.034549 0.840881 7 1 0 -1.001687 1.402263 -0.725448 8 1 0 -0.810750 1.274201 1.112625 9 1 0 0.534153 3.254242 0.006200 10 1 0 2.333628 -1.389516 0.198608 11 6 0 2.300422 0.543349 1.110359 12 1 0 2.729289 0.183965 2.059618 13 6 0 1.777032 1.848776 1.070121 14 1 0 1.791323 2.437931 2.000788 15 1 0 2.124828 0.019213 -0.973049 16 1 0 1.283763 1.912809 -1.032047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114862 0.000000 3 C 2.838002 2.812812 0.000000 4 C 1.339173 2.885375 2.108001 0.000000 5 H 1.101984 2.409045 3.441175 2.127615 0.000000 6 H 1.102465 2.364574 3.599733 2.117867 1.847488 7 H 2.127609 3.642077 2.354317 1.103349 2.474026 8 H 2.125295 3.482013 2.413962 1.102151 3.096076 9 H 3.633213 3.904574 1.098911 2.583328 4.245636 10 H 2.574100 1.101165 3.900038 3.648838 2.668431 11 C 2.713593 1.361145 2.422663 3.000483 3.403233 12 H 3.472361 2.139708 3.398722 3.841439 4.214834 13 C 3.023289 2.407865 1.378110 2.653919 3.821510 14 H 3.872968 3.377555 2.155186 3.348228 4.783270 15 H 2.364344 1.101804 2.682255 2.985462 2.280241 16 H 2.787352 2.623854 1.101159 2.364333 3.030978 6 7 8 9 10 6 H 0.000000 7 H 3.060762 0.000000 8 H 2.457648 1.852396 0.000000 9 H 4.403427 2.514745 2.636949 0.000000 10 H 2.459021 4.446598 4.221129 4.983936 0.000000 11 C 2.813519 3.874512 3.195863 3.418744 2.137372 12 H 3.239155 4.812590 3.823256 4.296714 2.468957 13 C 3.401699 3.338371 2.651143 2.156852 3.399393 14 H 4.081705 4.038053 2.985612 2.495039 4.265125 15 H 2.995418 3.427715 3.813483 3.735584 1.844152 16 H 3.725219 2.361766 3.065032 1.854539 3.677238 11 12 13 14 15 11 C 0.000000 12 H 1.101897 0.000000 13 C 1.407017 2.158123 0.000000 14 H 2.154410 2.442049 1.101566 0.000000 15 H 2.155492 3.096706 2.764563 3.847743 0.000000 16 H 2.738416 3.825812 2.160214 3.119528 2.072819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.401059 -0.774814 -0.186097 2 6 0 -0.514498 -1.382028 0.473126 3 6 0 -0.243931 1.416607 0.552778 4 6 0 1.470325 0.555723 -0.321220 5 1 0 1.885117 -1.284653 0.662503 6 1 0 1.272071 -1.413297 -1.075552 7 1 0 2.088838 1.162569 0.361831 8 1 0 1.265004 1.034760 -1.292356 9 1 0 -0.041730 2.493818 0.473174 10 1 0 -0.477975 -2.467711 0.292779 11 6 0 -1.303644 -0.587771 -0.300902 12 1 0 -1.944541 -1.031833 -1.079515 13 6 0 -1.170622 0.812584 -0.269163 14 1 0 -1.688400 1.396522 -1.046575 15 1 0 -0.228218 -1.093796 1.497302 16 1 0 0.037693 0.961817 1.515278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276024 3.9198368 2.5005288 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7808377311 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115189777019 A.U. after 14 cycles Convg = 0.5562D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007857762 -0.049535039 -0.003363196 2 6 0.008345782 -0.015239392 -0.015863814 3 6 0.006805786 0.004404363 0.001462391 4 6 -0.025293303 0.042752899 0.002778817 5 1 0.000442670 0.000070150 -0.000650152 6 1 0.002499424 -0.000666781 0.000670148 7 1 0.001102973 0.001113539 -0.000137316 8 1 -0.001049369 0.000075273 -0.000029388 9 1 -0.000278431 -0.000635235 0.000601263 10 1 -0.000015321 0.000089559 -0.000100557 11 6 0.000930188 0.016335477 0.014316880 12 1 -0.001340375 -0.000119807 0.000909975 13 6 0.002096546 -0.001102636 0.000989889 14 1 0.000685788 0.000921940 -0.000805232 15 1 -0.002393795 0.000400796 -0.000135651 16 1 -0.000396324 0.001134892 -0.000644057 ------------------------------------------------------------------- Cartesian Forces: Max 0.049535039 RMS 0.011298349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050494039 RMS 0.006139038 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11405 -0.00454 0.00629 0.00915 0.01378 Eigenvalues --- 0.01590 0.01871 0.02089 0.02711 0.02968 Eigenvalues --- 0.03051 0.03416 0.03914 0.04146 0.04340 Eigenvalues --- 0.04937 0.05192 0.05294 0.06270 0.06470 Eigenvalues --- 0.06657 0.07243 0.08191 0.08869 0.08993 Eigenvalues --- 0.10021 0.15672 0.18307 0.25807 0.28102 Eigenvalues --- 0.30831 0.30892 0.31989 0.32297 0.34415 Eigenvalues --- 0.39441 0.39650 0.40281 0.40573 0.47408 Eigenvalues --- 0.54440 0.55607 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.63948 0.51530 0.18410 -0.17399 -0.16798 D24 R15 R2 R6 D38 1 -0.16500 0.15793 -0.15184 -0.13315 0.12269 RFO step: Lambda0=1.540249332D-06 Lambda=-1.20410991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.09587344 RMS(Int)= 0.01411359 Iteration 2 RMS(Cart)= 0.01367692 RMS(Int)= 0.00155269 Iteration 3 RMS(Cart)= 0.00018095 RMS(Int)= 0.00154306 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00154306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99651 0.00657 0.00000 0.00366 0.00310 3.99961 R2 2.53067 0.05049 0.00000 0.17759 0.17695 2.70762 R3 2.08245 0.00055 0.00000 -0.01249 -0.01249 2.06996 R4 2.08336 0.00093 0.00000 0.00006 0.00006 2.08342 R5 2.08090 -0.00010 0.00000 -0.00976 -0.00976 2.07114 R6 2.57219 0.02265 0.00000 0.10029 0.10061 2.67280 R7 2.08211 0.00021 0.00000 -0.00231 -0.00231 2.07980 R8 3.98354 0.00790 0.00000 0.09786 0.09801 4.08156 R9 2.07664 -0.00041 0.00000 -0.00442 -0.00442 2.07222 R10 2.60425 0.00177 0.00000 0.00785 0.00816 2.61241 R11 2.08089 0.00012 0.00000 0.00245 0.00245 2.08333 R12 2.08503 0.00013 0.00000 -0.01631 -0.01631 2.06872 R13 2.08276 0.00029 0.00000 -0.00471 -0.00471 2.07805 R14 2.08228 0.00030 0.00000 -0.00123 -0.00123 2.08105 R15 2.65888 0.00094 0.00000 -0.06601 -0.06537 2.59351 R16 2.08166 -0.00018 0.00000 0.00131 0.00131 2.08297 A1 1.94289 -0.00528 0.00000 -0.00925 -0.01611 1.92678 A2 1.59579 0.00071 0.00000 0.00300 0.00666 1.60245 A3 1.55002 0.00229 0.00000 0.02477 0.02616 1.57619 A4 2.11140 0.00173 0.00000 0.04365 0.04410 2.15550 A5 2.09446 -0.00018 0.00000 -0.05792 -0.05716 2.03729 A6 1.98748 -0.00042 0.00000 0.00666 0.00625 1.99373 A7 1.77418 -0.00159 0.00000 -0.01938 -0.01603 1.75815 A8 1.75212 0.00055 0.00000 -0.02030 -0.02566 1.72646 A9 1.55009 -0.00024 0.00000 0.04271 0.04388 1.59397 A10 2.09603 0.00172 0.00000 0.03133 0.03160 2.12762 A11 1.98400 0.00019 0.00000 0.00532 0.00516 1.98916 A12 2.12537 -0.00150 0.00000 -0.03880 -0.03803 2.08734 A13 1.79329 -0.00244 0.00000 0.00982 0.01053 1.80381 A14 1.69164 0.00321 0.00000 0.02112 0.02061 1.71225 A15 1.55655 -0.00007 0.00000 -0.05768 -0.05902 1.49753 A16 2.10618 -0.00022 0.00000 0.02809 0.02787 2.13405 A17 2.00547 -0.00010 0.00000 -0.02022 -0.02026 1.98521 A18 2.10863 -0.00001 0.00000 0.00011 -0.00004 2.10859 A19 1.89849 -0.00253 0.00000 -0.02138 -0.02830 1.87019 A20 2.10946 0.00136 0.00000 0.01626 0.01717 2.12663 A21 2.10727 -0.00055 0.00000 -0.03443 -0.03539 2.07187 A22 1.54538 0.00152 0.00000 0.06695 0.06867 1.61405 A23 1.60713 0.00019 0.00000 -0.03565 -0.03396 1.57318 A24 1.99419 -0.00043 0.00000 0.01703 0.01748 2.01167 A25 2.09887 -0.00097 0.00000 -0.01272 -0.01250 2.08638 A26 2.10961 0.00269 0.00000 -0.00529 -0.00617 2.10344 A27 2.06237 -0.00153 0.00000 0.02099 0.02128 2.08365 A28 2.10976 0.00253 0.00000 0.00656 0.00603 2.11579 A29 2.09977 -0.00192 0.00000 -0.01103 -0.01056 2.08921 A30 2.05695 -0.00037 0.00000 0.00451 0.00446 2.06141 D1 2.90950 -0.00100 0.00000 0.19803 0.19821 3.10771 D2 0.74636 -0.00250 0.00000 0.17863 0.17888 0.92524 D3 -1.38502 -0.00097 0.00000 0.21138 0.21159 -1.17343 D4 -1.20562 -0.00029 0.00000 0.24536 0.24562 -0.96000 D5 2.91443 -0.00178 0.00000 0.22596 0.22629 3.14071 D6 0.78305 -0.00025 0.00000 0.25871 0.25900 1.04204 D7 0.78153 -0.00068 0.00000 0.25244 0.25262 1.03415 D8 -1.38161 -0.00218 0.00000 0.23304 0.23329 -1.14833 D9 2.77019 -0.00064 0.00000 0.26579 0.26600 3.03619 D10 0.19327 -0.00255 0.00000 -0.20656 -0.20470 -0.01143 D11 1.93681 -0.00173 0.00000 -0.12989 -0.12992 1.80689 D12 -1.62689 -0.00075 0.00000 -0.12911 -0.12810 -1.75499 D13 -1.64630 -0.00061 0.00000 -0.22859 -0.22661 -1.87291 D14 0.09724 0.00022 0.00000 -0.15192 -0.15183 -0.05459 D15 2.81672 0.00119 0.00000 -0.15114 -0.15000 2.66672 D16 1.96502 -0.00327 0.00000 -0.21130 -0.21075 1.75427 D17 -2.57463 -0.00245 0.00000 -0.13464 -0.13597 -2.71059 D18 0.14486 -0.00147 0.00000 -0.13386 -0.13415 0.01072 D19 1.97149 -0.00126 0.00000 -0.02166 -0.02141 1.95009 D20 -0.99895 -0.00248 0.00000 -0.04422 -0.04228 -1.04123 D21 0.04995 -0.00039 0.00000 0.00321 0.00384 0.05379 D22 -2.92049 -0.00161 0.00000 -0.01934 -0.01704 -2.93753 D23 -2.65197 -0.00156 0.00000 0.00736 0.00605 -2.64592 D24 0.66076 -0.00278 0.00000 -0.01519 -0.01482 0.64594 D25 3.05188 0.00138 0.00000 0.10153 0.10106 -3.13024 D26 0.91853 -0.00020 0.00000 0.06221 0.06186 0.98039 D27 -1.07509 0.00019 0.00000 0.04286 0.04326 -1.03183 D28 -1.07289 0.00155 0.00000 0.14187 0.14216 -0.93074 D29 3.07694 -0.00002 0.00000 0.10255 0.10296 -3.10329 D30 1.08332 0.00036 0.00000 0.08320 0.08435 1.16767 D31 1.03817 0.00172 0.00000 0.13550 0.13516 1.17333 D32 -1.09518 0.00014 0.00000 0.09618 0.09596 -0.99923 D33 -3.08880 0.00053 0.00000 0.07683 0.07735 -3.01145 D34 1.08102 0.00208 0.00000 0.04642 0.04354 1.12456 D35 -1.86106 0.00070 0.00000 0.04565 0.04352 -1.81754 D36 2.98862 0.00120 0.00000 0.08192 0.08121 3.06983 D37 0.04654 -0.00018 0.00000 0.08116 0.08119 0.12773 D38 -0.54554 0.00022 0.00000 0.10140 0.10046 -0.44508 D39 2.79557 -0.00116 0.00000 0.10063 0.10043 2.89601 D40 -0.00741 0.00034 0.00000 -0.05816 -0.05934 -0.06675 D41 2.93942 0.00151 0.00000 -0.05915 -0.06100 2.87843 D42 -2.98135 -0.00090 0.00000 -0.07709 -0.07696 -3.05831 D43 -0.03451 0.00027 0.00000 -0.07808 -0.07861 -0.11313 Item Value Threshold Converged? Maximum Force 0.050494 0.000450 NO RMS Force 0.006139 0.000300 NO Maximum Displacement 0.413914 0.001800 NO RMS Displacement 0.103770 0.001200 NO Predicted change in Energy=-1.155489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004358 -0.392694 0.038280 2 6 0 2.110056 -0.305141 0.004192 3 6 0 1.097443 2.314588 0.026435 4 6 0 -0.558909 0.928448 0.038295 5 1 0 -0.025572 -1.057286 -0.832185 6 1 0 0.027042 -0.917294 1.007462 7 1 0 -0.997331 1.370881 -0.861955 8 1 0 -0.911189 1.353460 0.989351 9 1 0 0.607004 3.295292 0.038976 10 1 0 2.359199 -1.371712 0.043808 11 6 0 2.311946 0.551273 1.111569 12 1 0 2.778200 0.154462 2.026932 13 6 0 1.777319 1.815244 1.121668 14 1 0 1.735734 2.353886 2.082455 15 1 0 2.101805 0.114604 -1.013170 16 1 0 1.303311 1.934157 -0.987614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116500 0.000000 3 C 2.922924 2.808712 0.000000 4 C 1.432810 2.940455 2.159867 0.000000 5 H 1.095374 2.413743 3.656218 2.232784 0.000000 6 H 1.102499 2.391699 3.543054 2.165499 1.845716 7 H 2.215088 3.635260 2.463310 1.094719 2.615569 8 H 2.185390 3.584608 2.426021 1.099656 3.148652 9 H 3.738316 3.901730 1.096572 2.638428 4.483750 10 H 2.558302 1.095999 3.896298 3.715659 2.559954 11 C 2.721817 1.414387 2.400378 3.088040 3.439424 12 H 3.463632 2.179250 3.390144 3.961064 4.183781 13 C 3.036955 2.419814 1.382429 2.723612 3.913999 14 H 3.840609 3.395545 2.153179 3.387602 4.820107 15 H 2.408074 1.100581 2.632385 2.974444 2.435532 16 H 2.859492 2.578560 1.102453 2.351978 3.277014 6 7 8 9 10 6 H 0.000000 7 H 3.127268 0.000000 8 H 2.457015 1.853391 0.000000 9 H 4.361216 2.662504 2.641749 0.000000 10 H 2.563997 4.428151 4.360739 4.985092 0.000000 11 C 2.718145 3.939273 3.323709 3.403958 2.200049 12 H 3.123596 4.907135 4.015688 4.304750 2.537233 13 C 3.247041 3.439608 2.731085 2.175408 3.414243 14 H 3.843938 4.135879 3.033468 2.517158 4.292420 15 H 3.074477 3.347498 3.824001 3.668545 1.841898 16 H 3.706745 2.371924 3.024832 1.841581 3.620428 11 12 13 14 15 11 C 0.000000 12 H 1.101245 0.000000 13 C 1.372425 2.139968 0.000000 14 H 2.126983 2.434601 1.102260 0.000000 15 H 2.179302 3.114694 2.748636 3.838136 0.000000 16 H 2.708557 3.798696 2.165154 3.128655 1.987214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.428469 -0.761134 -0.249798 2 6 0 -0.435687 -1.397198 0.524743 3 6 0 -0.361258 1.410483 0.540416 4 6 0 1.508601 0.669430 -0.246663 5 1 0 1.976952 -1.398938 0.451783 6 1 0 1.198716 -1.242786 -1.214540 7 1 0 2.093860 1.213543 0.501551 8 1 0 1.330185 1.210557 -1.187191 9 1 0 -0.237532 2.499441 0.503926 10 1 0 -0.341497 -2.483807 0.416928 11 6 0 -1.289841 -0.634876 -0.305784 12 1 0 -1.919103 -1.145184 -1.051676 13 6 0 -1.213391 0.735397 -0.313538 14 1 0 -1.702148 1.278156 -1.139072 15 1 0 -0.175987 -1.023113 1.526689 16 1 0 -0.044801 0.959518 1.495345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3470191 3.7981173 2.4460422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8493454749 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118222295765 A.U. after 14 cycles Convg = 0.8762D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008634023 0.040940278 0.007983161 2 6 -0.006170115 0.017008018 0.017119501 3 6 -0.012031474 -0.005895865 -0.007170996 4 6 0.026824284 -0.036910913 0.001341425 5 1 -0.001407423 0.005257358 -0.003295371 6 1 -0.001203584 0.000064609 -0.001244603 7 1 0.001715478 -0.002263217 -0.001956779 8 1 0.000005000 -0.001799892 -0.001027546 9 1 -0.001405568 -0.000719532 0.003372899 10 1 0.001605115 0.000399885 0.003671988 11 6 0.005886694 -0.039692823 -0.019810388 12 1 -0.001679076 -0.001725388 -0.000305319 13 6 -0.008073381 0.019157155 0.002522288 14 1 0.002758009 0.003417769 -0.000768530 15 1 -0.000987924 -0.000740740 -0.000170667 16 1 0.002797987 0.003503298 -0.000261064 ------------------------------------------------------------------- Cartesian Forces: Max 0.040940278 RMS 0.012355766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046623866 RMS 0.006699179 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 12 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11370 -0.00676 0.00160 0.00991 0.01412 Eigenvalues --- 0.01581 0.01893 0.02131 0.02724 0.02967 Eigenvalues --- 0.03049 0.03398 0.03913 0.04227 0.04424 Eigenvalues --- 0.04917 0.05182 0.05318 0.06272 0.06451 Eigenvalues --- 0.06674 0.07228 0.08290 0.08937 0.09003 Eigenvalues --- 0.10232 0.15687 0.18387 0.25806 0.28521 Eigenvalues --- 0.30832 0.31986 0.32093 0.33325 0.36874 Eigenvalues --- 0.39508 0.39650 0.40284 0.41143 0.47457 Eigenvalues --- 0.54796 0.56269 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 0.64418 0.51808 0.18447 -0.17042 -0.16651 D24 R15 R2 D38 R6 1 -0.16190 0.14507 -0.14202 0.12631 -0.12238 RFO step: Lambda0=1.706383368D-05 Lambda=-1.10706287D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.08100729 RMS(Int)= 0.00392376 Iteration 2 RMS(Cart)= 0.00397812 RMS(Int)= 0.00094821 Iteration 3 RMS(Cart)= 0.00000887 RMS(Int)= 0.00094817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99961 -0.00728 0.00000 -0.17756 -0.17758 3.82203 R2 2.70762 -0.04662 0.00000 -0.11182 -0.11160 2.59602 R3 2.06996 -0.00054 0.00000 0.00774 0.00774 2.07769 R4 2.08342 -0.00116 0.00000 0.00506 0.00506 2.08848 R5 2.07114 0.00011 0.00000 0.00800 0.00800 2.07914 R6 2.67280 -0.02768 0.00000 -0.06687 -0.06775 2.60506 R7 2.07980 -0.00012 0.00000 0.00371 0.00371 2.08351 R8 4.08156 -0.00899 0.00000 0.07880 0.07906 4.16062 R9 2.07222 0.00002 0.00000 -0.00168 -0.00168 2.07054 R10 2.61241 0.00072 0.00000 0.01068 0.01126 2.62367 R11 2.08333 -0.00045 0.00000 -0.00154 -0.00154 2.08180 R12 2.06872 0.00001 0.00000 0.00013 0.00013 2.06885 R13 2.07805 -0.00159 0.00000 -0.00260 -0.00260 2.07545 R14 2.08105 -0.00034 0.00000 -0.00296 -0.00296 2.07809 R15 2.59351 0.02191 0.00000 0.09790 0.09758 2.69109 R16 2.08297 0.00090 0.00000 -0.00100 -0.00100 2.08197 A1 1.92678 0.00515 0.00000 0.00649 0.00432 1.93110 A2 1.60245 -0.00020 0.00000 0.04906 0.05010 1.65254 A3 1.57619 -0.00226 0.00000 0.03419 0.03598 1.61216 A4 2.15550 -0.00554 0.00000 -0.03610 -0.03677 2.11874 A5 2.03729 0.00210 0.00000 -0.01242 -0.01341 2.02388 A6 1.99373 0.00231 0.00000 0.00940 0.00692 2.00064 A7 1.75815 0.00274 0.00000 0.01689 0.01832 1.77647 A8 1.72646 -0.00011 0.00000 0.01114 0.01004 1.73650 A9 1.59397 -0.00201 0.00000 0.01545 0.01482 1.60880 A10 2.12762 -0.00368 0.00000 -0.02288 -0.02280 2.10483 A11 1.98916 0.00107 0.00000 -0.00761 -0.00801 1.98114 A12 2.08734 0.00247 0.00000 0.01307 0.01261 2.09995 A13 1.80381 0.00361 0.00000 0.04260 0.04394 1.84775 A14 1.71225 -0.00506 0.00000 -0.06702 -0.06851 1.64374 A15 1.49753 0.00200 0.00000 0.00863 0.00816 1.50568 A16 2.13405 -0.00054 0.00000 0.00874 0.00888 2.14292 A17 1.98521 0.00030 0.00000 0.00413 0.00363 1.98884 A18 2.10859 0.00024 0.00000 -0.00598 -0.00569 2.10290 A19 1.87019 0.00649 0.00000 0.02859 0.02648 1.89667 A20 2.12663 -0.00190 0.00000 0.00844 0.00759 2.13422 A21 2.07187 -0.00071 0.00000 0.00655 0.00706 2.07893 A22 1.61405 -0.00383 0.00000 -0.04460 -0.04276 1.57128 A23 1.57318 -0.00054 0.00000 -0.06637 -0.06603 1.50715 A24 2.01167 0.00176 0.00000 0.01724 0.01422 2.02589 A25 2.08638 -0.00045 0.00000 0.01177 0.01248 2.09885 A26 2.10344 -0.00210 0.00000 -0.01510 -0.01649 2.08694 A27 2.08365 0.00226 0.00000 0.00162 0.00211 2.08576 A28 2.11579 -0.00462 0.00000 -0.02085 -0.02111 2.09468 A29 2.08921 0.00108 0.00000 0.00993 0.00852 2.09773 A30 2.06141 0.00322 0.00000 -0.00269 -0.00410 2.05731 D1 3.10771 0.00137 0.00000 0.10381 0.10379 -3.07168 D2 0.92524 0.00446 0.00000 0.11896 0.11858 1.04381 D3 -1.17343 0.00234 0.00000 0.10131 0.10130 -1.07213 D4 -0.96000 -0.00325 0.00000 0.08967 0.08944 -0.87056 D5 3.14071 -0.00017 0.00000 0.10482 0.10422 -3.03825 D6 1.04204 -0.00228 0.00000 0.08717 0.08695 1.12899 D7 1.03415 -0.00102 0.00000 0.10134 0.10160 1.13575 D8 -1.14833 0.00206 0.00000 0.11649 0.11639 -1.03194 D9 3.03619 -0.00006 0.00000 0.09884 0.09911 3.13530 D10 -0.01143 0.00193 0.00000 -0.10175 -0.10328 -0.11472 D11 1.80689 0.00083 0.00000 -0.13381 -0.13506 1.67183 D12 -1.75499 -0.00108 0.00000 -0.04146 -0.04209 -1.79708 D13 -1.87291 0.00131 0.00000 -0.15128 -0.15118 -2.02409 D14 -0.05459 0.00021 0.00000 -0.18334 -0.18295 -0.23754 D15 2.66672 -0.00170 0.00000 -0.09100 -0.08999 2.57673 D16 1.75427 0.00320 0.00000 -0.06225 -0.06347 1.69081 D17 -2.71059 0.00210 0.00000 -0.09432 -0.09524 -2.80583 D18 0.01072 0.00019 0.00000 -0.00197 -0.00228 0.00844 D19 1.95009 0.00114 0.00000 -0.00334 -0.00241 1.94768 D20 -1.04123 0.00314 0.00000 0.00971 0.01135 -1.02989 D21 0.05379 -0.00078 0.00000 -0.02355 -0.02324 0.03055 D22 -2.93753 0.00122 0.00000 -0.01049 -0.00948 -2.94702 D23 -2.64592 -0.00073 0.00000 0.02427 0.02412 -2.62180 D24 0.64594 0.00127 0.00000 0.03733 0.03787 0.68381 D25 -3.13024 0.00050 0.00000 0.06762 0.06740 -3.06284 D26 0.98039 0.00239 0.00000 0.06898 0.07004 1.05043 D27 -1.03183 0.00074 0.00000 0.05600 0.05542 -0.97642 D28 -0.93074 -0.00084 0.00000 0.06535 0.06375 -0.86699 D29 -3.10329 0.00105 0.00000 0.06671 0.06639 -3.03690 D30 1.16767 -0.00060 0.00000 0.05373 0.05177 1.21944 D31 1.17333 -0.00035 0.00000 0.06045 0.05988 1.23321 D32 -0.99923 0.00154 0.00000 0.06181 0.06252 -0.93671 D33 -3.01145 -0.00011 0.00000 0.04882 0.04790 -2.96355 D34 1.12456 -0.00452 0.00000 0.02211 0.02058 1.14513 D35 -1.81754 -0.00300 0.00000 0.10236 0.10188 -1.71566 D36 3.06983 -0.00394 0.00000 0.02960 0.02849 3.09832 D37 0.12773 -0.00242 0.00000 0.10985 0.10980 0.23752 D38 -0.44508 -0.00388 0.00000 0.05279 0.05211 -0.39297 D39 2.89601 -0.00236 0.00000 0.13304 0.13341 3.02942 D40 -0.06675 0.00027 0.00000 -0.11698 -0.11676 -0.18351 D41 2.87843 -0.00145 0.00000 -0.19455 -0.19475 2.68368 D42 -3.05831 0.00249 0.00000 -0.10482 -0.10401 3.12087 D43 -0.11313 0.00078 0.00000 -0.18238 -0.18200 -0.29513 Item Value Threshold Converged? Maximum Force 0.046624 0.000450 NO RMS Force 0.006699 0.000300 NO Maximum Displacement 0.308833 0.001800 NO RMS Displacement 0.081127 0.001200 NO Predicted change in Energy=-7.481307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037063 -0.378003 0.100905 2 6 0 2.053768 -0.283859 -0.020202 3 6 0 1.114407 2.361521 0.025944 4 6 0 -0.512486 0.878080 0.014552 5 1 0 -0.068013 -1.106524 -0.715824 6 1 0 0.072694 -0.821983 1.112354 7 1 0 -0.882790 1.290650 -0.929493 8 1 0 -0.871410 1.368371 0.929436 9 1 0 0.625663 3.342077 0.038666 10 1 0 2.329324 -1.348995 -0.012046 11 6 0 2.310149 0.515644 1.073154 12 1 0 2.819900 0.101419 1.955118 13 6 0 1.738829 1.818329 1.140691 14 1 0 1.572307 2.256720 2.137633 15 1 0 2.014644 0.152600 -1.031923 16 1 0 1.357650 1.996124 -0.984466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022530 0.000000 3 C 2.944704 2.807591 0.000000 4 C 1.373756 2.817263 2.201706 0.000000 5 H 1.099468 2.379627 3.738405 2.160939 0.000000 6 H 1.105177 2.344551 3.521385 2.106612 1.855531 7 H 2.166161 3.453877 2.459355 1.094788 2.540858 8 H 2.135793 3.491181 2.397105 1.098282 3.078544 9 H 3.766871 3.897482 1.095684 2.714267 4.565139 10 H 2.491996 1.100232 3.904535 3.610603 2.510243 11 C 2.628839 1.378537 2.435920 3.036325 3.389325 12 H 3.378186 2.153437 3.426146 3.933675 4.114985 13 C 2.966654 2.421994 1.388387 2.687131 3.907184 14 H 3.667015 3.367878 2.163304 3.279402 4.705770 15 H 2.340014 1.102546 2.609375 2.829809 2.454134 16 H 2.925484 2.571519 1.101640 2.396971 3.425071 6 7 8 9 10 6 H 0.000000 7 H 3.089548 0.000000 8 H 2.392162 1.860588 0.000000 9 H 4.335663 2.724173 2.632530 0.000000 10 H 2.575732 4.257595 4.302925 4.991110 0.000000 11 C 2.607104 3.847869 3.296986 3.449113 2.157522 12 H 3.018289 4.842022 4.035215 4.357675 2.492810 13 C 3.122188 3.381862 2.657148 2.185269 3.421904 14 H 3.574695 4.045745 2.867168 2.545544 4.265603 15 H 3.052689 3.114607 3.695177 3.639806 1.842270 16 H 3.740253 2.349530 3.004298 1.842334 3.616569 11 12 13 14 15 11 C 0.000000 12 H 1.099677 0.000000 13 C 1.424064 2.186273 0.000000 14 H 2.169994 2.497023 1.101730 0.000000 15 H 2.156496 3.094103 2.751541 3.830022 0.000000 16 H 2.707929 3.790678 2.166379 3.140301 1.957670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.546317 -0.240384 -0.276173 2 6 0 0.110532 -1.397669 0.554396 3 6 0 -0.875118 1.231062 0.525561 4 6 0 1.189316 1.085212 -0.225668 5 1 0 2.356899 -0.639506 0.350315 6 1 0 1.439023 -0.733169 -1.259570 7 1 0 1.527966 1.751897 0.573962 8 1 0 0.817866 1.573661 -1.136529 9 1 0 -1.139933 2.292796 0.469734 10 1 0 0.570295 -2.396025 0.505259 11 6 0 -0.947723 -1.071326 -0.266554 12 1 0 -1.361718 -1.817683 -0.959988 13 6 0 -1.372277 0.284736 -0.360396 14 1 0 -1.876113 0.603835 -1.286752 15 1 0 0.225019 -0.908532 1.535846 16 1 0 -0.465581 0.922946 1.500731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3604196 3.9282604 2.5189794 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6433938772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118303376512 A.U. after 15 cycles Convg = 0.5223D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005996853 -0.011185886 0.007054398 2 6 0.005968463 -0.003033545 -0.008132263 3 6 0.008014029 -0.010343249 0.010951064 4 6 -0.000733007 0.011681331 -0.000909737 5 1 0.003420823 0.001596171 -0.002626934 6 1 -0.000420005 -0.004243156 -0.000935154 7 1 -0.000957374 -0.000304380 -0.001677405 8 1 -0.001978656 0.001881722 -0.000309152 9 1 -0.002996066 -0.001975611 0.004001370 10 1 0.001181479 -0.000112576 0.001421407 11 6 -0.007924705 0.023952336 0.006642841 12 1 -0.003571144 0.000550267 0.001651990 13 6 -0.001442951 -0.014312885 -0.013491022 14 1 0.007364189 0.003665659 -0.002188987 15 1 -0.001526336 -0.001390648 -0.001445406 16 1 0.001598114 0.003574449 -0.000007012 ------------------------------------------------------------------- Cartesian Forces: Max 0.023952336 RMS 0.006477815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020203270 RMS 0.003615737 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11360 -0.00575 0.00896 0.01146 0.01439 Eigenvalues --- 0.01571 0.01892 0.02121 0.02712 0.02964 Eigenvalues --- 0.03062 0.03398 0.03918 0.04243 0.04388 Eigenvalues --- 0.04898 0.05182 0.05374 0.06277 0.06439 Eigenvalues --- 0.06637 0.07207 0.08329 0.08852 0.08946 Eigenvalues --- 0.10182 0.15648 0.18450 0.25807 0.28545 Eigenvalues --- 0.30831 0.31992 0.32114 0.33508 0.38679 Eigenvalues --- 0.39512 0.39648 0.40284 0.42454 0.47971 Eigenvalues --- 0.54916 0.56535 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D23 D17 1 -0.64128 -0.52074 -0.18559 0.17033 0.16349 D24 R15 R2 D38 R6 1 0.16269 -0.14597 0.14272 -0.12559 0.11942 RFO step: Lambda0=7.168101857D-06 Lambda=-9.19239157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09204962 RMS(Int)= 0.01000182 Iteration 2 RMS(Cart)= 0.00941439 RMS(Int)= 0.00176244 Iteration 3 RMS(Cart)= 0.00008530 RMS(Int)= 0.00176043 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00176043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82203 0.00498 0.00000 0.11271 0.11318 3.93521 R2 2.59602 0.01096 0.00000 0.01288 0.01207 2.60809 R3 2.07769 0.00057 0.00000 0.00327 0.00327 2.08096 R4 2.08848 0.00084 0.00000 -0.00530 -0.00530 2.08318 R5 2.07914 0.00042 0.00000 0.00001 0.00001 2.07915 R6 2.60506 0.00848 0.00000 0.02348 0.02500 2.63006 R7 2.08351 0.00083 0.00000 0.00135 0.00135 2.08486 R8 4.16062 0.00004 0.00000 -0.03888 -0.04015 4.12047 R9 2.07054 -0.00039 0.00000 0.00638 0.00638 2.07692 R10 2.62367 -0.01516 0.00000 -0.04813 -0.04855 2.57512 R11 2.08180 -0.00083 0.00000 -0.00260 -0.00260 2.07919 R12 2.06885 0.00166 0.00000 0.00890 0.00890 2.07775 R13 2.07545 0.00123 0.00000 0.00425 0.00425 2.07971 R14 2.07809 -0.00054 0.00000 0.00275 0.00275 2.08084 R15 2.69109 -0.02020 0.00000 -0.08041 -0.07941 2.61168 R16 2.08197 -0.00164 0.00000 0.00178 0.00178 2.08375 A1 1.93110 -0.00505 0.00000 -0.03592 -0.04199 1.88911 A2 1.65254 -0.00070 0.00000 -0.08183 -0.08047 1.57207 A3 1.61216 0.00301 0.00000 0.05996 0.06131 1.67347 A4 2.11874 0.00224 0.00000 -0.00672 -0.01056 2.10818 A5 2.02388 0.00049 0.00000 0.04406 0.04483 2.06871 A6 2.00064 -0.00114 0.00000 -0.00193 -0.00112 1.99952 A7 1.77647 -0.00109 0.00000 0.01750 0.01904 1.79551 A8 1.73650 0.00089 0.00000 -0.02227 -0.02520 1.71130 A9 1.60880 0.00008 0.00000 -0.02147 -0.02078 1.58802 A10 2.10483 0.00116 0.00000 0.00149 0.00206 2.10688 A11 1.98114 -0.00001 0.00000 0.00637 0.00620 1.98734 A12 2.09995 -0.00118 0.00000 0.00469 0.00426 2.10421 A13 1.84775 -0.00432 0.00000 -0.07686 -0.07344 1.77431 A14 1.64374 0.00624 0.00000 0.09161 0.08749 1.73122 A15 1.50568 -0.00033 0.00000 0.00581 0.00420 1.50988 A16 2.14292 -0.00167 0.00000 -0.03844 -0.03540 2.10753 A17 1.98884 0.00081 0.00000 0.00427 0.00385 1.99269 A18 2.10290 0.00026 0.00000 0.02803 0.02548 2.12838 A19 1.89667 -0.00302 0.00000 0.01393 0.00662 1.90329 A20 2.13422 0.00055 0.00000 -0.03253 -0.03139 2.10283 A21 2.07893 0.00009 0.00000 0.01285 0.01213 2.09106 A22 1.57128 0.00188 0.00000 0.01994 0.02227 1.59355 A23 1.50715 0.00101 0.00000 -0.00550 -0.00150 1.50564 A24 2.02589 -0.00060 0.00000 0.01162 0.01136 2.03725 A25 2.09885 0.00129 0.00000 -0.00332 -0.00276 2.09609 A26 2.08694 0.00112 0.00000 0.01840 0.01698 2.10393 A27 2.08576 -0.00224 0.00000 -0.01666 -0.01600 2.06977 A28 2.09468 0.00193 0.00000 0.03053 0.02700 2.12168 A29 2.09773 -0.00051 0.00000 -0.01241 -0.01132 2.08641 A30 2.05731 -0.00078 0.00000 -0.00391 -0.00327 2.05405 D1 -3.07168 -0.00165 0.00000 0.10927 0.10747 -2.96421 D2 1.04381 -0.00285 0.00000 0.10980 0.10818 1.15199 D3 -1.07213 -0.00179 0.00000 0.11294 0.11109 -0.96103 D4 -0.87056 -0.00138 0.00000 0.04509 0.04685 -0.82371 D5 -3.03825 -0.00258 0.00000 0.04561 0.04756 -2.99069 D6 1.12899 -0.00152 0.00000 0.04875 0.05047 1.17947 D7 1.13575 -0.00226 0.00000 0.04286 0.04262 1.17838 D8 -1.03194 -0.00346 0.00000 0.04338 0.04333 -0.98861 D9 3.13530 -0.00240 0.00000 0.04652 0.04625 -3.10163 D10 -0.11472 -0.00190 0.00000 -0.18031 -0.17761 -0.29232 D11 1.67183 -0.00140 0.00000 -0.16054 -0.16005 1.51178 D12 -1.79708 -0.00136 0.00000 -0.18714 -0.18476 -1.98184 D13 -2.02409 0.00159 0.00000 -0.03993 -0.03826 -2.06235 D14 -0.23754 0.00209 0.00000 -0.02016 -0.02070 -0.25824 D15 2.57673 0.00213 0.00000 -0.04676 -0.04542 2.53131 D16 1.69081 -0.00095 0.00000 -0.10612 -0.10559 1.58522 D17 -2.80583 -0.00045 0.00000 -0.08635 -0.08803 -2.89386 D18 0.00844 -0.00041 0.00000 -0.11295 -0.11275 -0.10431 D19 1.94768 -0.00140 0.00000 -0.02455 -0.02437 1.92331 D20 -1.02989 -0.00241 0.00000 -0.01198 -0.01078 -1.04067 D21 0.03055 -0.00112 0.00000 -0.03124 -0.03112 -0.00057 D22 -2.94702 -0.00214 0.00000 -0.01867 -0.01753 -2.96455 D23 -2.62180 -0.00105 0.00000 -0.06251 -0.06337 -2.68518 D24 0.68381 -0.00207 0.00000 -0.04994 -0.04979 0.63403 D25 -3.06284 0.00176 0.00000 0.22230 0.22339 -2.83945 D26 1.05043 0.00110 0.00000 0.24607 0.24650 1.29693 D27 -0.97642 0.00186 0.00000 0.23565 0.23656 -0.73985 D28 -0.86699 0.00121 0.00000 0.19501 0.19548 -0.67151 D29 -3.03690 0.00054 0.00000 0.21878 0.21859 -2.81831 D30 1.21944 0.00131 0.00000 0.20837 0.20865 1.42809 D31 1.23321 0.00124 0.00000 0.22040 0.22132 1.45453 D32 -0.93671 0.00058 0.00000 0.24416 0.24443 -0.69227 D33 -2.96355 0.00134 0.00000 0.23375 0.23449 -2.72906 D34 1.14513 0.00114 0.00000 -0.07852 -0.08056 1.06457 D35 -1.71566 -0.00140 0.00000 -0.13620 -0.13729 -1.85295 D36 3.09832 -0.00024 0.00000 -0.12026 -0.12186 2.97647 D37 0.23752 -0.00278 0.00000 -0.17794 -0.17859 0.05894 D38 -0.39297 -0.00215 0.00000 -0.14052 -0.14149 -0.53445 D39 3.02942 -0.00469 0.00000 -0.19820 -0.19822 2.83120 D40 -0.18351 0.00146 0.00000 0.05442 0.05348 -0.13003 D41 2.68368 0.00398 0.00000 0.10926 0.10781 2.79149 D42 3.12087 0.00012 0.00000 0.06566 0.06568 -3.09664 D43 -0.29513 0.00263 0.00000 0.12051 0.12000 -0.17513 Item Value Threshold Converged? Maximum Force 0.020203 0.000450 NO RMS Force 0.003616 0.000300 NO Maximum Displacement 0.350083 0.001800 NO RMS Displacement 0.095891 0.001200 NO Predicted change in Energy=-8.378099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007038 -0.379733 0.163175 2 6 0 2.063055 -0.290293 -0.044670 3 6 0 1.095557 2.341153 0.094310 4 6 0 -0.518337 0.882919 -0.058353 5 1 0 -0.053733 -1.152227 -0.620221 6 1 0 -0.000319 -0.771719 1.193477 7 1 0 -0.757374 1.216841 -1.078283 8 1 0 -0.995989 1.432294 0.766999 9 1 0 0.536490 3.278475 0.223922 10 1 0 2.355924 -1.350829 -0.040391 11 6 0 2.333680 0.526349 1.049347 12 1 0 2.845599 0.114192 1.932839 13 6 0 1.786835 1.792853 1.132787 14 1 0 1.739000 2.265756 2.127756 15 1 0 1.962081 0.140839 -1.055173 16 1 0 1.326269 2.095300 -0.953023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.082422 0.000000 3 C 2.936610 2.807112 0.000000 4 C 1.380142 2.835524 2.180460 0.000000 5 H 1.101198 2.356901 3.746349 2.161798 0.000000 6 H 1.102370 2.454035 3.478374 2.138515 1.853953 7 H 2.157144 3.360748 2.464225 1.099499 2.513446 8 H 2.150831 3.603313 2.377625 1.100533 3.080905 9 H 3.698865 3.890842 1.099058 2.632685 4.548853 10 H 2.562822 1.100240 3.903512 3.640237 2.486382 11 C 2.661812 1.391766 2.395530 3.080283 3.362264 12 H 3.393112 2.164838 3.376714 3.983949 4.065472 13 C 2.979641 2.408776 1.362694 2.749657 3.890274 14 H 3.729188 3.370139 2.134153 3.433203 4.737920 15 H 2.373351 1.103262 2.629365 2.774312 2.434073 16 H 3.024796 2.656880 1.100262 2.381779 3.544234 6 7 8 9 10 6 H 0.000000 7 H 3.112618 0.000000 8 H 2.455792 1.873078 0.000000 9 H 4.199080 2.760464 2.460043 0.000000 10 H 2.722073 4.166866 4.430912 4.981030 0.000000 11 C 2.674567 3.815521 3.462247 3.389015 2.170672 12 H 3.070952 4.823287 4.225444 4.273765 2.505934 13 C 3.126441 3.419593 2.829826 2.143938 3.403373 14 H 3.622757 4.196521 3.166462 2.469051 4.261590 15 H 3.120930 2.924680 3.706528 3.676025 1.846610 16 H 3.819305 2.264718 2.964951 1.846309 3.710645 11 12 13 14 15 11 C 0.000000 12 H 1.101132 0.000000 13 C 1.382041 2.139852 0.000000 14 H 2.131233 2.427300 1.102674 0.000000 15 H 2.171568 3.116012 2.747186 3.833547 0.000000 16 H 2.736049 3.815933 2.157359 3.112973 2.057817 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.469069 -0.551235 -0.354184 2 6 0 -0.196764 -1.398472 0.564332 3 6 0 -0.584794 1.380014 0.467767 4 6 0 1.428240 0.812980 -0.149139 5 1 0 2.129942 -1.192491 0.249699 6 1 0 1.251203 -0.938765 -1.362933 7 1 0 1.858527 1.253203 0.761879 8 1 0 1.279592 1.490433 -1.003618 9 1 0 -0.576104 2.463754 0.285122 10 1 0 0.017220 -2.476521 0.513839 11 6 0 -1.175901 -0.829418 -0.244668 12 1 0 -1.746680 -1.457909 -0.945883 13 6 0 -1.301939 0.543930 -0.334480 14 1 0 -1.834248 0.953498 -1.209003 15 1 0 0.074517 -0.934175 1.527671 16 1 0 -0.281437 1.092182 1.485463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4207080 3.8544218 2.4854106 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4723706407 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114697160010 A.U. after 15 cycles Convg = 0.3870D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005010773 -0.002586649 0.000068987 2 6 0.006492664 0.004272869 0.004962227 3 6 -0.011128236 0.010728241 -0.015139415 4 6 0.001651120 0.000914920 0.001722708 5 1 0.002292310 0.001418340 -0.001116197 6 1 0.000918018 -0.000853411 -0.000976225 7 1 -0.001692238 -0.000354787 0.001523013 8 1 0.000297246 0.000598503 -0.001883901 9 1 -0.000714146 -0.000348596 0.000298896 10 1 -0.000363051 0.001136439 0.001947785 11 6 0.007252927 -0.026302190 -0.007141293 12 1 -0.001262685 -0.002067371 0.000265096 13 6 -0.001409843 0.010959285 0.014498234 14 1 0.003204660 0.002899003 0.000416490 15 1 -0.001293580 -0.000931282 0.000961960 16 1 0.000765607 0.000516686 -0.000408365 ------------------------------------------------------------------- Cartesian Forces: Max 0.026302190 RMS 0.006080633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023669799 RMS 0.003581089 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 15 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.11383 -0.00202 0.00917 0.01134 0.01473 Eigenvalues --- 0.01595 0.01882 0.02115 0.02723 0.02957 Eigenvalues --- 0.03060 0.03403 0.03914 0.04263 0.04369 Eigenvalues --- 0.04937 0.05177 0.05328 0.06286 0.06414 Eigenvalues --- 0.06667 0.07250 0.08328 0.08927 0.08971 Eigenvalues --- 0.10194 0.15698 0.18659 0.25811 0.28552 Eigenvalues --- 0.30832 0.32017 0.32114 0.33518 0.38948 Eigenvalues --- 0.39521 0.39678 0.40284 0.42800 0.49803 Eigenvalues --- 0.55172 0.56507 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.64242 0.51917 0.18240 -0.17006 -0.16920 D24 R15 R2 D38 D39 1 -0.16090 0.14698 -0.14202 0.12536 0.11558 RFO step: Lambda0=1.873416798D-04 Lambda=-4.12307691D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08932186 RMS(Int)= 0.00422313 Iteration 2 RMS(Cart)= 0.00509831 RMS(Int)= 0.00131682 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00131681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93521 0.00218 0.00000 0.05055 0.05013 3.98534 R2 2.60809 0.00375 0.00000 0.00390 0.00329 2.61138 R3 2.08096 -0.00030 0.00000 -0.00181 -0.00181 2.07916 R4 2.08318 -0.00060 0.00000 -0.00382 -0.00382 2.07936 R5 2.07915 -0.00118 0.00000 -0.00177 -0.00177 2.07738 R6 2.63006 -0.00846 0.00000 -0.01466 -0.01384 2.61621 R7 2.08486 -0.00113 0.00000 -0.00390 -0.00390 2.08096 R8 4.12047 0.00092 0.00000 -0.08618 -0.08625 4.03422 R9 2.07692 0.00010 0.00000 0.00053 0.00053 2.07745 R10 2.57512 0.01882 0.00000 0.02460 0.02446 2.59958 R11 2.07919 0.00043 0.00000 0.00126 0.00126 2.08046 R12 2.07775 -0.00115 0.00000 0.00088 0.00088 2.07863 R13 2.07971 -0.00124 0.00000 -0.00175 -0.00175 2.07796 R14 2.08084 0.00040 0.00000 0.00091 0.00091 2.08175 R15 2.61168 0.02367 0.00000 0.01617 0.01684 2.62852 R16 2.08375 0.00148 0.00000 -0.00112 -0.00112 2.08263 A1 1.88911 0.00346 0.00000 0.02085 0.01505 1.90415 A2 1.57207 -0.00128 0.00000 -0.00326 -0.00007 1.57200 A3 1.67347 -0.00313 0.00000 -0.06128 -0.05943 1.61405 A4 2.10818 -0.00090 0.00000 -0.01172 -0.01175 2.09642 A5 2.06871 0.00101 0.00000 0.01178 0.01254 2.08124 A6 1.99952 0.00019 0.00000 0.02073 0.01975 2.01927 A7 1.79551 0.00059 0.00000 -0.01804 -0.01582 1.77968 A8 1.71130 0.00053 0.00000 0.01456 0.01159 1.72289 A9 1.58802 -0.00178 0.00000 -0.03349 -0.03344 1.55458 A10 2.10688 -0.00149 0.00000 -0.00780 -0.00770 2.09919 A11 1.98734 0.00065 0.00000 0.01142 0.01068 1.99802 A12 2.10421 0.00117 0.00000 0.01216 0.01250 2.11671 A13 1.77431 0.00239 0.00000 0.00543 0.00719 1.78150 A14 1.73122 -0.00365 0.00000 0.00948 0.00728 1.73851 A15 1.50988 0.00045 0.00000 0.03346 0.03361 1.54349 A16 2.10753 0.00069 0.00000 -0.01131 -0.01091 2.09662 A17 1.99269 -0.00009 0.00000 0.00567 0.00506 1.99775 A18 2.12838 -0.00025 0.00000 -0.01089 -0.01177 2.11661 A19 1.90329 0.00266 0.00000 0.02675 0.02103 1.92432 A20 2.10283 -0.00009 0.00000 -0.00822 -0.00783 2.09500 A21 2.09106 0.00058 0.00000 0.00436 0.00248 2.09354 A22 1.59355 -0.00165 0.00000 -0.01166 -0.00976 1.58379 A23 1.50564 -0.00029 0.00000 0.05383 0.05620 1.56184 A24 2.03725 -0.00082 0.00000 -0.02060 -0.02136 2.01589 A25 2.09609 -0.00139 0.00000 -0.00958 -0.00936 2.08673 A26 2.10393 -0.00002 0.00000 0.00926 0.00890 2.11283 A27 2.06977 0.00131 0.00000 0.00010 0.00009 2.06986 A28 2.12168 -0.00145 0.00000 -0.00301 -0.00440 2.11728 A29 2.08641 0.00038 0.00000 -0.00034 0.00012 2.08654 A30 2.05405 0.00100 0.00000 0.00959 0.00992 2.06396 D1 -2.96421 0.00004 0.00000 -0.15937 -0.15947 -3.12368 D2 1.15199 0.00125 0.00000 -0.15051 -0.15027 1.00172 D3 -0.96103 0.00032 0.00000 -0.15851 -0.15822 -1.11925 D4 -0.82371 -0.00069 0.00000 -0.16880 -0.16891 -0.99262 D5 -2.99069 0.00052 0.00000 -0.15994 -0.15971 3.13278 D6 1.17947 -0.00041 0.00000 -0.16794 -0.16766 1.01180 D7 1.17838 -0.00080 0.00000 -0.15130 -0.15122 1.02716 D8 -0.98861 0.00041 0.00000 -0.14244 -0.14202 -1.13062 D9 -3.10163 -0.00052 0.00000 -0.15044 -0.14997 3.03158 D10 -0.29232 0.00220 0.00000 0.17681 0.17819 -0.11413 D11 1.51178 0.00190 0.00000 0.17642 0.17629 1.68808 D12 -1.98184 0.00067 0.00000 0.09251 0.09391 -1.88794 D13 -2.06235 0.00188 0.00000 0.17217 0.17368 -1.88867 D14 -0.25824 0.00157 0.00000 0.17178 0.17178 -0.08646 D15 2.53131 0.00035 0.00000 0.08786 0.08939 2.62071 D16 1.58522 0.00114 0.00000 0.12035 0.12035 1.70557 D17 -2.89386 0.00084 0.00000 0.11996 0.11845 -2.77541 D18 -0.10431 -0.00039 0.00000 0.03605 0.03607 -0.06824 D19 1.92331 0.00091 0.00000 -0.01832 -0.01715 1.90616 D20 -1.04067 0.00149 0.00000 -0.01693 -0.01472 -1.05539 D21 -0.00057 0.00038 0.00000 -0.00341 -0.00291 -0.00348 D22 -2.96455 0.00095 0.00000 -0.00201 -0.00048 -2.96503 D23 -2.68518 -0.00063 0.00000 -0.04648 -0.04707 -2.73224 D24 0.63403 -0.00005 0.00000 -0.04509 -0.04464 0.58939 D25 -2.83945 -0.00027 0.00000 -0.13279 -0.13310 -2.97255 D26 1.29693 -0.00014 0.00000 -0.12561 -0.12558 1.17135 D27 -0.73985 0.00058 0.00000 -0.10529 -0.10461 -0.84446 D28 -0.67151 -0.00004 0.00000 -0.13971 -0.13974 -0.81124 D29 -2.81831 0.00010 0.00000 -0.13253 -0.13222 -2.95053 D30 1.42809 0.00081 0.00000 -0.11221 -0.11125 1.31684 D31 1.45453 -0.00033 0.00000 -0.14537 -0.14569 1.30883 D32 -0.69227 -0.00020 0.00000 -0.13819 -0.13818 -0.83045 D33 -2.72906 0.00052 0.00000 -0.11787 -0.11721 -2.84627 D34 1.06457 -0.00251 0.00000 -0.02420 -0.02613 1.03845 D35 -1.85295 -0.00228 0.00000 -0.05820 -0.05917 -1.91212 D36 2.97647 -0.00183 0.00000 -0.01534 -0.01658 2.95988 D37 0.05894 -0.00160 0.00000 -0.04934 -0.04963 0.00931 D38 -0.53445 -0.00071 0.00000 -0.06809 -0.06838 -0.60284 D39 2.83120 -0.00048 0.00000 -0.10209 -0.10142 2.72978 D40 -0.13003 0.00135 0.00000 0.10084 0.10076 -0.02927 D41 2.79149 0.00106 0.00000 0.13304 0.13221 2.92370 D42 -3.09664 0.00219 0.00000 0.10320 0.10413 -2.99251 D43 -0.17513 0.00190 0.00000 0.13540 0.13558 -0.03955 Item Value Threshold Converged? Maximum Force 0.023670 0.000450 NO RMS Force 0.003581 0.000300 NO Maximum Displacement 0.315700 0.001800 NO RMS Displacement 0.088959 0.001200 NO Predicted change in Energy=-3.225718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013591 -0.384868 0.093647 2 6 0 2.091845 -0.306828 0.000252 3 6 0 1.072526 2.322252 0.054335 4 6 0 -0.517881 0.898894 0.008483 5 1 0 -0.029574 -1.043836 -0.787283 6 1 0 0.000880 -0.893133 1.069468 7 1 0 -0.861331 1.292403 -0.959564 8 1 0 -0.957355 1.376109 0.896325 9 1 0 0.528510 3.271508 0.161591 10 1 0 2.362169 -1.370832 0.057590 11 6 0 2.318794 0.530100 1.079474 12 1 0 2.769387 0.122181 1.998234 13 6 0 1.799662 1.820217 1.108665 14 1 0 1.825319 2.371478 2.062621 15 1 0 2.013825 0.089555 -1.024165 16 1 0 1.308515 2.046970 -0.985173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.108950 0.000000 3 C 2.917138 2.820283 0.000000 4 C 1.381885 2.874805 2.134818 0.000000 5 H 1.100242 2.379876 3.640535 2.155432 0.000000 6 H 1.100350 2.420560 3.538025 2.146198 1.863106 7 H 2.154334 3.492854 2.414205 1.099964 2.485863 8 H 2.153142 3.596226 2.392604 1.099607 3.090542 9 H 3.696968 3.908265 1.099338 2.597628 4.453539 10 H 2.572482 1.099303 3.911785 3.667255 2.557572 11 C 2.692404 1.384441 2.411617 3.054465 3.387756 12 H 3.410207 2.152915 3.390927 3.920271 4.117387 13 C 3.029942 2.416251 1.375637 2.725848 3.891468 14 H 3.854333 3.390829 2.145304 3.446531 4.819434 15 H 2.363260 1.101198 2.652195 2.851478 2.348652 16 H 2.970799 2.669275 1.100930 2.375111 3.373829 6 7 8 9 10 6 H 0.000000 7 H 3.104344 0.000000 8 H 2.469343 1.860256 0.000000 9 H 4.294982 2.665614 2.517968 0.000000 10 H 2.613002 4.303299 4.389579 4.992439 0.000000 11 C 2.720004 3.853826 3.388573 3.400432 2.158628 12 H 3.091617 4.827017 4.083521 4.279374 2.482139 13 C 3.255675 3.411311 2.800619 2.149191 3.406460 14 H 3.869446 4.185223 3.177149 2.470968 4.279397 15 H 3.066093 3.117296 3.764494 3.706346 1.850478 16 H 3.817808 2.297445 3.020638 1.850126 3.725441 11 12 13 14 15 11 C 0.000000 12 H 1.101613 0.000000 13 C 1.390953 2.148260 0.000000 14 H 2.144940 2.440235 1.102079 0.000000 15 H 2.170802 3.115579 2.754999 3.843300 0.000000 16 H 2.753965 3.839228 2.162591 3.108285 2.080974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.479482 -0.611149 -0.291658 2 6 0 -0.285399 -1.416752 0.535306 3 6 0 -0.487076 1.395974 0.491793 4 6 0 1.428020 0.767457 -0.211641 5 1 0 2.080726 -1.183964 0.430091 6 1 0 1.305013 -1.100228 -1.261778 7 1 0 1.921281 1.289381 0.621552 8 1 0 1.278594 1.365043 -1.122519 9 1 0 -0.444680 2.483057 0.333687 10 1 0 -0.113784 -2.497470 0.430117 11 6 0 -1.207891 -0.774610 -0.272988 12 1 0 -1.767143 -1.353260 -1.025286 13 6 0 -1.291929 0.613469 -0.303365 14 1 0 -1.885941 1.082801 -1.104274 15 1 0 0.004703 -1.001744 1.513184 16 1 0 -0.190005 1.070062 1.500544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925324 3.8582228 2.4634565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2953374383 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112027595358 A.U. after 14 cycles Convg = 0.5458D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580844 -0.000101463 0.000349886 2 6 0.000732899 0.000449833 0.001228742 3 6 -0.003173554 0.003912788 -0.005909997 4 6 -0.000686218 0.001078367 0.000104222 5 1 0.000875089 0.000027527 0.000132813 6 1 0.000036792 -0.001043180 -0.000772701 7 1 -0.000376090 -0.000017868 0.000301474 8 1 0.000438321 0.000506551 -0.000118543 9 1 -0.000536583 -0.000513535 0.000078124 10 1 -0.000124319 0.000418121 0.000634154 11 6 0.003114365 -0.009371515 -0.001865172 12 1 0.000037740 -0.000286728 0.000149233 13 6 -0.000612765 0.004416788 0.005419986 14 1 0.000754050 0.000690333 0.000243885 15 1 0.000432483 -0.000008028 0.000133611 16 1 -0.000331366 -0.000157991 -0.000109718 ------------------------------------------------------------------- Cartesian Forces: Max 0.009371515 RMS 0.002144836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008654167 RMS 0.001291366 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 12 15 16 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11386 0.00148 0.01015 0.01135 0.01454 Eigenvalues --- 0.01617 0.01799 0.02125 0.02715 0.02968 Eigenvalues --- 0.03068 0.03392 0.03922 0.04305 0.04412 Eigenvalues --- 0.04965 0.05236 0.05336 0.06305 0.06451 Eigenvalues --- 0.06707 0.07314 0.08392 0.08935 0.09007 Eigenvalues --- 0.10355 0.15708 0.18882 0.25814 0.28559 Eigenvalues --- 0.30833 0.32036 0.32124 0.33520 0.39031 Eigenvalues --- 0.39570 0.39718 0.40287 0.42909 0.51540 Eigenvalues --- 0.55421 0.56763 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.64362 0.51886 0.18296 -0.17069 -0.16393 D24 R15 R2 D38 D39 1 -0.15488 0.15249 -0.14114 0.12852 0.12174 RFO step: Lambda0=1.248826417D-05 Lambda=-6.83174600D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04029552 RMS(Int)= 0.00087698 Iteration 2 RMS(Cart)= 0.00106042 RMS(Int)= 0.00026832 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98534 0.00076 0.00000 0.01283 0.01275 3.99808 R2 2.61138 0.00226 0.00000 0.00366 0.00341 2.61480 R3 2.07916 -0.00014 0.00000 0.00019 0.00019 2.07935 R4 2.07936 -0.00020 0.00000 -0.00083 -0.00083 2.07853 R5 2.07738 -0.00040 0.00000 -0.00065 -0.00065 2.07673 R6 2.61621 -0.00205 0.00000 -0.00477 -0.00456 2.61165 R7 2.08096 -0.00016 0.00000 -0.00009 -0.00009 2.08087 R8 4.03422 -0.00015 0.00000 -0.02541 -0.02549 4.00873 R9 2.07745 -0.00017 0.00000 -0.00163 -0.00163 2.07582 R10 2.59958 0.00690 0.00000 0.01342 0.01347 2.61305 R11 2.08046 0.00007 0.00000 -0.00079 -0.00079 2.07966 R12 2.07863 -0.00015 0.00000 -0.00029 -0.00029 2.07835 R13 2.07796 -0.00005 0.00000 0.00017 0.00017 2.07812 R14 2.08175 0.00025 0.00000 0.00036 0.00036 2.08210 R15 2.62852 0.00865 0.00000 0.01560 0.01585 2.64437 R16 2.08263 0.00057 0.00000 -0.00029 -0.00029 2.08233 A1 1.90415 0.00144 0.00000 0.01670 0.01539 1.91955 A2 1.57200 -0.00052 0.00000 -0.00363 -0.00305 1.56896 A3 1.61405 -0.00120 0.00000 -0.02128 -0.02090 1.59315 A4 2.09642 -0.00022 0.00000 0.00087 0.00097 2.09740 A5 2.08124 0.00071 0.00000 0.01240 0.01256 2.09381 A6 2.01927 -0.00045 0.00000 -0.01120 -0.01136 2.00791 A7 1.77968 0.00038 0.00000 -0.00387 -0.00355 1.77613 A8 1.72289 -0.00001 0.00000 0.00746 0.00693 1.72982 A9 1.55458 -0.00011 0.00000 0.00000 0.00010 1.55468 A10 2.09919 -0.00050 0.00000 -0.00225 -0.00213 2.09705 A11 1.99802 0.00022 0.00000 0.00337 0.00334 2.00135 A12 2.11671 0.00020 0.00000 -0.00266 -0.00269 2.11402 A13 1.78150 0.00029 0.00000 -0.01134 -0.01110 1.77040 A14 1.73851 -0.00109 0.00000 -0.00320 -0.00368 1.73483 A15 1.54349 -0.00011 0.00000 0.00679 0.00685 1.55034 A16 2.09662 0.00034 0.00000 -0.00380 -0.00367 2.09294 A17 1.99775 -0.00006 0.00000 0.00349 0.00349 2.00124 A18 2.11661 0.00010 0.00000 0.00384 0.00371 2.12032 A19 1.92432 0.00056 0.00000 -0.00571 -0.00699 1.91732 A20 2.09500 0.00007 0.00000 0.00010 0.00030 2.09530 A21 2.09354 0.00013 0.00000 -0.00155 -0.00158 2.09196 A22 1.58379 -0.00060 0.00000 -0.00288 -0.00246 1.58132 A23 1.56184 -0.00007 0.00000 0.01587 0.01651 1.57835 A24 2.01589 -0.00017 0.00000 -0.00143 -0.00150 2.01438 A25 2.08673 -0.00006 0.00000 0.00468 0.00475 2.09148 A26 2.11283 -0.00011 0.00000 0.00043 0.00029 2.11312 A27 2.06986 0.00013 0.00000 -0.00528 -0.00523 2.06463 A28 2.11728 -0.00055 0.00000 -0.00262 -0.00292 2.11435 A29 2.08654 0.00024 0.00000 0.00198 0.00213 2.08867 A30 2.06396 0.00028 0.00000 0.00123 0.00136 2.06532 D1 -3.12368 0.00011 0.00000 -0.06968 -0.06979 3.08972 D2 1.00172 0.00052 0.00000 -0.06868 -0.06881 0.93292 D3 -1.11925 0.00034 0.00000 -0.06654 -0.06663 -1.18589 D4 -0.99262 -0.00003 0.00000 -0.06657 -0.06658 -1.05920 D5 3.13278 0.00038 0.00000 -0.06557 -0.06560 3.06718 D6 1.01180 0.00020 0.00000 -0.06343 -0.06342 0.94838 D7 1.02716 -0.00053 0.00000 -0.07843 -0.07837 0.94878 D8 -1.13062 -0.00012 0.00000 -0.07743 -0.07739 -1.20802 D9 3.03158 -0.00030 0.00000 -0.07529 -0.07522 2.95637 D10 -0.11413 0.00086 0.00000 0.08335 0.08352 -0.03060 D11 1.68808 0.00052 0.00000 0.07586 0.07582 1.76390 D12 -1.88794 0.00052 0.00000 0.06797 0.06824 -1.81970 D13 -1.88867 0.00066 0.00000 0.07638 0.07659 -1.81208 D14 -0.08646 0.00032 0.00000 0.06889 0.06889 -0.01758 D15 2.62071 0.00032 0.00000 0.06100 0.06130 2.68201 D16 1.70557 0.00068 0.00000 0.07406 0.07400 1.77957 D17 -2.77541 0.00033 0.00000 0.06657 0.06630 -2.70911 D18 -0.06824 0.00034 0.00000 0.05868 0.05872 -0.00953 D19 1.90616 0.00043 0.00000 0.00964 0.00976 1.91592 D20 -1.05539 0.00069 0.00000 0.01122 0.01147 -1.04392 D21 -0.00348 0.00016 0.00000 0.01014 0.01020 0.00672 D22 -2.96503 0.00041 0.00000 0.01172 0.01191 -2.95312 D23 -2.73224 0.00034 0.00000 0.01373 0.01362 -2.71862 D24 0.58939 0.00059 0.00000 0.01531 0.01533 0.60472 D25 -2.97255 -0.00009 0.00000 -0.06138 -0.06129 -3.03384 D26 1.17135 -0.00003 0.00000 -0.05877 -0.05881 1.11255 D27 -0.84446 0.00014 0.00000 -0.05751 -0.05750 -0.90197 D28 -0.81124 -0.00002 0.00000 -0.07061 -0.07033 -0.88157 D29 -2.95053 0.00004 0.00000 -0.06800 -0.06785 -3.01837 D30 1.31684 0.00021 0.00000 -0.06674 -0.06654 1.25030 D31 1.30883 -0.00002 0.00000 -0.06570 -0.06559 1.24325 D32 -0.83045 0.00004 0.00000 -0.06309 -0.06310 -0.89355 D33 -2.84627 0.00021 0.00000 -0.06183 -0.06180 -2.90806 D34 1.03845 -0.00058 0.00000 0.00822 0.00796 1.04640 D35 -1.91212 -0.00046 0.00000 0.00445 0.00430 -1.90783 D36 2.95988 -0.00083 0.00000 -0.00929 -0.00943 2.95045 D37 0.00931 -0.00071 0.00000 -0.01305 -0.01309 -0.00378 D38 -0.60284 0.00021 0.00000 0.00131 0.00130 -0.60153 D39 2.72978 0.00033 0.00000 -0.00245 -0.00236 2.72742 D40 -0.02927 0.00035 0.00000 0.01862 0.01859 -0.01068 D41 2.92370 0.00023 0.00000 0.02242 0.02229 2.94599 D42 -2.99251 0.00062 0.00000 0.01918 0.01928 -2.97324 D43 -0.03955 0.00050 0.00000 0.02299 0.02298 -0.01657 Item Value Threshold Converged? Maximum Force 0.008654 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.122811 0.001800 NO RMS Displacement 0.040276 0.001200 NO Predicted change in Energy=-3.807025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013461 -0.376363 0.063158 2 6 0 2.101016 -0.318052 0.021325 3 6 0 1.067578 2.314139 0.031299 4 6 0 -0.522542 0.910034 0.038254 5 1 0 -0.012640 -0.988595 -0.851131 6 1 0 -0.003746 -0.945243 1.004479 7 1 0 -0.912796 1.329847 -0.900387 8 1 0 -0.924805 1.357600 0.958689 9 1 0 0.521302 3.262323 0.127139 10 1 0 2.356192 -1.384005 0.100952 11 6 0 2.317781 0.529451 1.091256 12 1 0 2.753398 0.135163 2.023318 13 6 0 1.801089 1.829882 1.098769 14 1 0 1.836280 2.401187 2.040367 15 1 0 2.052248 0.067124 -1.009107 16 1 0 1.294807 2.017677 -1.003882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115695 0.000000 3 C 2.899735 2.827813 0.000000 4 C 1.383691 2.896815 2.121330 0.000000 5 H 1.100342 2.382928 3.585193 2.157730 0.000000 6 H 1.099911 2.406239 3.566285 2.155178 1.856138 7 H 2.156009 3.556429 2.399740 1.099813 2.487545 8 H 2.153869 3.583581 2.396791 1.099696 3.100343 9 H 3.678329 3.914815 1.098478 2.575028 4.394588 10 H 2.575272 1.098959 3.916842 3.681529 2.583443 11 C 2.704103 1.382027 2.423145 3.053046 3.392372 12 H 3.429198 2.153830 3.399716 3.908029 4.144425 13 C 3.038519 2.421665 1.382764 2.714787 3.877568 14 H 3.878877 3.397187 2.152867 3.434535 4.823887 15 H 2.369301 1.101149 2.664789 2.904652 2.324491 16 H 2.929432 2.675192 1.100510 2.369742 3.281832 6 7 8 9 10 6 H 0.000000 7 H 3.103372 0.000000 8 H 2.480631 1.859322 0.000000 9 H 4.330012 2.616660 2.531930 0.000000 10 H 2.564797 4.365084 4.360854 4.995585 0.000000 11 C 2.751680 3.878647 3.349293 3.409611 2.154876 12 H 3.131638 4.839040 4.019573 4.284493 2.482164 13 C 3.311742 3.407614 2.770048 2.152628 3.410696 14 H 3.956937 4.165721 3.143674 2.476119 4.284778 15 H 3.050660 3.224559 3.794785 3.720772 1.852131 16 H 3.807709 2.314591 3.035467 1.851124 3.730769 11 12 13 14 15 11 C 0.000000 12 H 1.101801 0.000000 13 C 1.399338 2.152616 0.000000 14 H 2.153149 2.444639 1.101924 0.000000 15 H 2.166974 3.113173 2.759264 3.846269 0.000000 16 H 2.766025 3.851661 2.170882 3.115723 2.092463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.438375 -0.713034 -0.263333 2 6 0 -0.401462 -1.405774 0.518507 3 6 0 -0.365411 1.421794 0.509537 4 6 0 1.470608 0.670109 -0.241492 5 1 0 1.978637 -1.290950 0.501444 6 1 0 1.263768 -1.243615 -1.210856 7 1 0 2.023297 1.195703 0.550894 8 1 0 1.330370 1.235848 -1.174018 9 1 0 -0.235750 2.502328 0.360245 10 1 0 -0.305451 -2.492695 0.387747 11 6 0 -1.265500 -0.683808 -0.282869 12 1 0 -1.863448 -1.201586 -1.049896 13 6 0 -1.243336 0.715326 -0.291828 14 1 0 -1.811738 1.242378 -1.075009 15 1 0 -0.099791 -1.033725 1.510022 16 1 0 -0.079541 1.058639 1.508296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723765 3.8609429 2.4562474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1987499711 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111689085110 A.U. after 14 cycles Convg = 0.6142D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415690 -0.000013512 -0.000295113 2 6 0.000199275 0.000342757 -0.000096213 3 6 0.000203540 -0.000554959 0.001112561 4 6 0.000851631 -0.000884222 0.000601025 5 1 -0.000107030 0.000333929 -0.000196925 6 1 -0.000005569 0.000192343 0.000003866 7 1 0.000030846 0.000060947 -0.000025035 8 1 -0.000155980 0.000095130 -0.000128803 9 1 -0.000102331 0.000339770 0.000017850 10 1 -0.000029492 0.000121199 0.000233383 11 6 -0.000896424 0.001967561 0.000162266 12 1 -0.000062399 -0.000174262 -0.000174482 13 6 -0.000210208 -0.001690240 -0.001087797 14 1 0.000384416 0.000153478 -0.000327956 15 1 -0.000028525 -0.000149128 0.000089016 16 1 0.000343939 -0.000140792 0.000112358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967561 RMS 0.000533137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001998171 RMS 0.000305718 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 16 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11097 0.00078 0.00998 0.01132 0.01292 Eigenvalues --- 0.01716 0.01743 0.02124 0.02730 0.02956 Eigenvalues --- 0.03066 0.03346 0.03922 0.04318 0.04441 Eigenvalues --- 0.04943 0.05228 0.05326 0.06352 0.06464 Eigenvalues --- 0.06663 0.07315 0.08388 0.08978 0.09009 Eigenvalues --- 0.10405 0.15700 0.18876 0.25815 0.28558 Eigenvalues --- 0.30834 0.32036 0.32126 0.33533 0.39116 Eigenvalues --- 0.39580 0.39735 0.40288 0.43044 0.51760 Eigenvalues --- 0.55740 0.56984 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 -0.64819 -0.51217 -0.18418 0.17163 0.16352 R15 D24 R2 D38 D39 1 -0.15631 0.15319 0.13862 -0.12966 -0.12610 RFO step: Lambda0=4.533538269D-07 Lambda=-1.65643621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03814241 RMS(Int)= 0.00076861 Iteration 2 RMS(Cart)= 0.00096548 RMS(Int)= 0.00024431 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00024431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99808 -0.00005 0.00000 0.01097 0.01090 4.00898 R2 2.61480 -0.00094 0.00000 -0.00533 -0.00545 2.60935 R3 2.07935 -0.00002 0.00000 -0.00016 -0.00016 2.07918 R4 2.07853 -0.00010 0.00000 -0.00100 -0.00100 2.07753 R5 2.07673 -0.00011 0.00000 0.00007 0.00007 2.07680 R6 2.61165 -0.00025 0.00000 -0.00255 -0.00252 2.60913 R7 2.08087 -0.00013 0.00000 -0.00132 -0.00132 2.07955 R8 4.00873 -0.00014 0.00000 -0.00096 -0.00097 4.00776 R9 2.07582 0.00035 0.00000 0.00169 0.00169 2.07751 R10 2.61305 -0.00134 0.00000 -0.00748 -0.00739 2.60566 R11 2.07966 0.00000 0.00000 0.00082 0.00082 2.08049 R12 2.07835 0.00003 0.00000 0.00148 0.00148 2.07983 R13 2.07812 -0.00001 0.00000 0.00004 0.00004 2.07816 R14 2.08210 -0.00011 0.00000 0.00046 0.00046 2.08256 R15 2.64437 -0.00200 0.00000 -0.01101 -0.01090 2.63347 R16 2.08233 -0.00019 0.00000 0.00002 0.00002 2.08235 A1 1.91955 -0.00045 0.00000 -0.00002 -0.00117 1.91838 A2 1.56896 0.00022 0.00000 0.01340 0.01388 1.58284 A3 1.59315 0.00024 0.00000 -0.01935 -0.01885 1.57429 A4 2.09740 -0.00002 0.00000 -0.00770 -0.00765 2.08974 A5 2.09381 -0.00013 0.00000 0.00330 0.00333 2.09714 A6 2.00791 0.00017 0.00000 0.00750 0.00752 2.01544 A7 1.77613 -0.00013 0.00000 -0.00703 -0.00661 1.76953 A8 1.72982 0.00015 0.00000 0.00888 0.00833 1.73815 A9 1.55468 0.00000 0.00000 -0.00589 -0.00590 1.54878 A10 2.09705 -0.00002 0.00000 -0.00526 -0.00518 2.09187 A11 2.00135 0.00005 0.00000 0.00263 0.00257 2.00392 A12 2.11402 -0.00004 0.00000 0.00426 0.00430 2.11832 A13 1.77040 0.00005 0.00000 0.00647 0.00683 1.77723 A14 1.73483 0.00016 0.00000 -0.00886 -0.00931 1.72552 A15 1.55034 -0.00001 0.00000 0.00642 0.00637 1.55671 A16 2.09294 0.00003 0.00000 0.00467 0.00472 2.09767 A17 2.00124 0.00012 0.00000 0.00251 0.00246 2.00370 A18 2.12032 -0.00023 0.00000 -0.00877 -0.00873 2.11160 A19 1.91732 0.00005 0.00000 0.00241 0.00129 1.91861 A20 2.09530 -0.00008 0.00000 0.00041 0.00043 2.09573 A21 2.09196 0.00015 0.00000 0.00309 0.00313 2.09509 A22 1.58132 -0.00003 0.00000 -0.01562 -0.01514 1.56618 A23 1.57835 -0.00004 0.00000 0.01634 0.01672 1.59507 A24 2.01438 -0.00007 0.00000 -0.00526 -0.00524 2.00915 A25 2.09148 -0.00021 0.00000 -0.00904 -0.00899 2.08249 A26 2.11312 -0.00002 0.00000 0.00592 0.00581 2.11893 A27 2.06463 0.00024 0.00000 0.00377 0.00379 2.06842 A28 2.11435 0.00016 0.00000 0.00166 0.00158 2.11593 A29 2.08867 -0.00012 0.00000 -0.00137 -0.00137 2.08730 A30 2.06532 -0.00001 0.00000 0.00172 0.00169 2.06701 D1 3.08972 -0.00019 0.00000 -0.07768 -0.07765 3.01207 D2 0.93292 -0.00017 0.00000 -0.07287 -0.07284 0.86007 D3 -1.18589 -0.00015 0.00000 -0.07685 -0.07679 -1.26268 D4 -1.05920 -0.00022 0.00000 -0.08031 -0.08026 -1.13946 D5 3.06718 -0.00021 0.00000 -0.07550 -0.07545 2.99173 D6 0.94838 -0.00018 0.00000 -0.07948 -0.07941 0.86898 D7 0.94878 -0.00004 0.00000 -0.07265 -0.07273 0.87606 D8 -1.20802 -0.00003 0.00000 -0.06784 -0.06792 -1.27594 D9 2.95637 0.00000 0.00000 -0.07182 -0.07187 2.88450 D10 -0.03060 0.00001 0.00000 0.08068 0.08064 0.05004 D11 1.76390 -0.00004 0.00000 0.06284 0.06268 1.82657 D12 -1.81970 -0.00006 0.00000 0.05701 0.05711 -1.76259 D13 -1.81208 0.00004 0.00000 0.06764 0.06779 -1.74430 D14 -0.01758 0.00000 0.00000 0.04981 0.04982 0.03224 D15 2.68201 -0.00002 0.00000 0.04398 0.04425 2.72626 D16 1.77957 -0.00006 0.00000 0.05790 0.05775 1.83732 D17 -2.70911 -0.00010 0.00000 0.04006 0.03978 -2.66933 D18 -0.00953 -0.00012 0.00000 0.03424 0.03421 0.02469 D19 1.91592 -0.00005 0.00000 0.00584 0.00605 1.92197 D20 -1.04392 -0.00019 0.00000 0.00129 0.00172 -1.04220 D21 0.00672 0.00002 0.00000 0.01037 0.01045 0.01717 D22 -2.95312 -0.00012 0.00000 0.00583 0.00611 -2.94700 D23 -2.71862 0.00004 0.00000 0.00523 0.00513 -2.71350 D24 0.60472 -0.00010 0.00000 0.00068 0.00079 0.60551 D25 -3.03384 -0.00011 0.00000 -0.06821 -0.06824 -3.10208 D26 1.11255 -0.00002 0.00000 -0.06245 -0.06250 1.05005 D27 -0.90197 0.00006 0.00000 -0.05723 -0.05715 -0.95912 D28 -0.88157 -0.00001 0.00000 -0.06417 -0.06421 -0.94579 D29 -3.01837 0.00008 0.00000 -0.05841 -0.05847 -3.07685 D30 1.25030 0.00016 0.00000 -0.05318 -0.05313 1.19717 D31 1.24325 -0.00023 0.00000 -0.07261 -0.07267 1.17058 D32 -0.89355 -0.00014 0.00000 -0.06685 -0.06694 -0.96049 D33 -2.90806 -0.00007 0.00000 -0.06163 -0.06159 -2.96965 D34 1.04640 -0.00001 0.00000 -0.00238 -0.00276 1.04364 D35 -1.90783 -0.00022 0.00000 -0.01509 -0.01527 -1.92310 D36 2.95045 0.00017 0.00000 0.00132 0.00106 2.95151 D37 -0.00378 -0.00004 0.00000 -0.01139 -0.01145 -0.01523 D38 -0.60153 -0.00004 0.00000 -0.00261 -0.00273 -0.60426 D39 2.72742 -0.00025 0.00000 -0.01532 -0.01524 2.71218 D40 -0.01068 0.00005 0.00000 0.02140 0.02141 0.01073 D41 2.94599 0.00025 0.00000 0.03362 0.03345 2.97944 D42 -2.97324 -0.00004 0.00000 0.01823 0.01841 -2.95483 D43 -0.01657 0.00015 0.00000 0.03045 0.03045 0.01388 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.124418 0.001800 NO RMS Displacement 0.038107 0.001200 NO Predicted change in Energy=-9.308275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016242 -0.378814 0.032015 2 6 0 2.104415 -0.321038 0.040677 3 6 0 1.066690 2.309645 0.017580 4 6 0 -0.521903 0.905527 0.069450 5 1 0 -0.010452 -0.935551 -0.916970 6 1 0 -0.007004 -0.995486 0.942109 7 1 0 -0.945113 1.358412 -0.840001 8 1 0 -0.895413 1.322756 1.015910 9 1 0 0.526513 3.264013 0.095074 10 1 0 2.350063 -1.386814 0.148268 11 6 0 2.306667 0.541259 1.099852 12 1 0 2.729420 0.151394 2.039953 13 6 0 1.800669 1.839650 1.086044 14 1 0 1.854172 2.433446 2.012759 15 1 0 2.074483 0.043557 -0.997191 16 1 0 1.294736 1.990215 -1.011031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121461 0.000000 3 C 2.898407 2.828056 0.000000 4 C 1.380807 2.898765 2.120817 0.000000 5 H 1.100256 2.401536 3.544702 2.150390 0.000000 6 H 1.099381 2.392811 3.596034 2.154183 1.860048 7 H 2.154337 3.591067 2.384877 1.100597 2.478263 8 H 2.153214 3.556980 2.412563 1.099716 3.101473 9 H 3.683579 3.917311 1.099371 2.581142 4.353034 10 H 2.574680 1.098998 3.915090 3.675490 2.628764 11 C 2.717115 1.380693 2.415791 3.032364 3.408457 12 H 3.442615 2.147308 3.393039 3.875913 4.175134 13 C 3.055115 2.419427 1.378854 2.701924 3.872205 14 H 3.915432 3.396898 2.148533 3.428808 4.838417 15 H 2.368290 1.100452 2.679657 2.936314 2.304787 16 H 2.901536 2.665250 1.100945 2.375746 3.205069 6 7 8 9 10 6 H 0.000000 7 H 3.097870 0.000000 8 H 2.483740 1.856918 0.000000 9 H 4.375550 2.582898 2.576488 0.000000 10 H 2.517754 4.401264 4.315980 4.995834 0.000000 11 C 2.782002 3.873608 3.297135 3.404691 2.150548 12 H 3.163638 4.822159 3.944638 4.280625 2.467482 13 C 3.365471 3.388297 2.746081 2.152744 3.404603 14 H 4.045719 4.138833 3.128508 2.475891 4.279792 15 H 3.028709 3.297198 3.809096 3.736388 1.853100 16 H 3.797853 2.333527 3.057899 1.853699 3.723172 11 12 13 14 15 11 C 0.000000 12 H 1.102046 0.000000 13 C 1.393572 2.150053 0.000000 14 H 2.149075 2.444292 1.101934 0.000000 15 H 2.167765 3.108828 2.764198 3.849663 0.000000 16 H 2.753054 3.840324 2.162490 3.106884 2.097063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.489017 -0.637131 -0.232652 2 6 0 -0.335856 -1.430198 0.503201 3 6 0 -0.434795 1.396080 0.519519 4 6 0 1.421764 0.741543 -0.269555 5 1 0 2.046371 -1.134861 0.574928 6 1 0 1.374216 -1.220635 -1.157305 7 1 0 1.949223 1.339995 0.488703 8 1 0 1.229870 1.258082 -1.221258 9 1 0 -0.363691 2.485347 0.388920 10 1 0 -0.183988 -2.507058 0.344760 11 6 0 -1.225586 -0.737042 -0.293185 12 1 0 -1.787739 -1.278016 -1.071539 13 6 0 -1.278766 0.655460 -0.280751 14 1 0 -1.892081 1.163870 -1.042079 15 1 0 -0.061246 -1.067535 1.505229 16 1 0 -0.125611 1.028534 1.510174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829299 3.8613717 2.4568439 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2500990484 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111743218259 A.U. after 14 cycles Convg = 0.4798D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228136 -0.001015533 -0.000130016 2 6 0.000192396 -0.001042174 -0.000852068 3 6 -0.001238074 0.001709907 -0.002753453 4 6 -0.001754474 0.001611977 -0.000349304 5 1 0.000128794 -0.000446764 0.000232039 6 1 0.000058552 -0.000110994 0.000076051 7 1 0.000374808 0.000036308 -0.000023550 8 1 0.000111522 0.000078866 0.000025993 9 1 0.000105253 -0.000380286 0.000013711 10 1 0.000122863 -0.000045016 -0.000292571 11 6 0.002388881 -0.004302740 0.000947800 12 1 0.000087501 0.000241822 0.000312090 13 6 0.000185914 0.003606521 0.002735675 14 1 -0.000232610 -0.000038752 0.000380442 15 1 -0.000065270 0.000088727 -0.000102113 16 1 -0.000694192 0.000008131 -0.000220727 ------------------------------------------------------------------- Cartesian Forces: Max 0.004302740 RMS 0.001190757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004950247 RMS 0.000750023 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 11 16 17 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10892 0.00080 0.00978 0.01131 0.01325 Eigenvalues --- 0.01630 0.01773 0.02122 0.02718 0.02948 Eigenvalues --- 0.03082 0.03426 0.03903 0.04259 0.04491 Eigenvalues --- 0.04927 0.05236 0.05296 0.06381 0.06433 Eigenvalues --- 0.06673 0.07332 0.08252 0.09009 0.09030 Eigenvalues --- 0.10368 0.15691 0.18696 0.25817 0.28560 Eigenvalues --- 0.30834 0.32046 0.32130 0.33536 0.39166 Eigenvalues --- 0.39604 0.39744 0.40290 0.43167 0.52171 Eigenvalues --- 0.56407 0.57337 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.65753 0.50700 0.17618 -0.16966 -0.16243 D24 R15 R2 D38 D39 1 -0.14942 0.14537 -0.14395 0.13486 0.12552 RFO step: Lambda0=3.858266549D-06 Lambda=-1.76378106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01795071 RMS(Int)= 0.00017264 Iteration 2 RMS(Cart)= 0.00021379 RMS(Int)= 0.00005175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00898 0.00080 0.00000 -0.00372 -0.00373 4.00525 R2 2.60935 0.00236 0.00000 0.00455 0.00452 2.61387 R3 2.07918 0.00003 0.00000 -0.00011 -0.00011 2.07907 R4 2.07753 0.00013 0.00000 0.00061 0.00061 2.07814 R5 2.07680 0.00004 0.00000 -0.00008 -0.00008 2.07672 R6 2.60913 0.00152 0.00000 0.00282 0.00283 2.61196 R7 2.07955 0.00013 0.00000 0.00063 0.00063 2.08018 R8 4.00776 0.00026 0.00000 -0.00408 -0.00409 4.00367 R9 2.07751 -0.00038 0.00000 -0.00104 -0.00104 2.07647 R10 2.60566 0.00360 0.00000 0.00624 0.00626 2.61192 R11 2.08049 0.00006 0.00000 -0.00036 -0.00036 2.08013 R12 2.07983 -0.00011 0.00000 -0.00091 -0.00091 2.07891 R13 2.07816 0.00001 0.00000 -0.00019 -0.00019 2.07798 R14 2.08256 0.00021 0.00000 -0.00036 -0.00036 2.08220 R15 2.63347 0.00495 0.00000 0.00885 0.00887 2.64235 R16 2.08235 0.00029 0.00000 -0.00022 -0.00022 2.08213 A1 1.91838 0.00072 0.00000 0.00160 0.00136 1.91974 A2 1.58284 -0.00032 0.00000 -0.00648 -0.00638 1.57646 A3 1.57429 -0.00040 0.00000 0.00910 0.00922 1.58351 A4 2.08974 0.00000 0.00000 0.00438 0.00440 2.09414 A5 2.09714 0.00013 0.00000 -0.00290 -0.00290 2.09423 A6 2.01544 -0.00017 0.00000 -0.00356 -0.00356 2.01188 A7 1.76953 0.00033 0.00000 0.00405 0.00413 1.77366 A8 1.73815 -0.00001 0.00000 -0.00180 -0.00191 1.73623 A9 1.54878 -0.00030 0.00000 0.00098 0.00098 1.54976 A10 2.09187 -0.00013 0.00000 0.00228 0.00230 2.09417 A11 2.00392 -0.00006 0.00000 -0.00222 -0.00223 2.00169 A12 2.11832 0.00019 0.00000 -0.00140 -0.00140 2.11691 A13 1.77723 0.00006 0.00000 -0.00257 -0.00249 1.77474 A14 1.72552 -0.00008 0.00000 0.00759 0.00749 1.73301 A15 1.55671 -0.00037 0.00000 -0.00672 -0.00674 1.54997 A16 2.09767 -0.00004 0.00000 -0.00241 -0.00241 2.09526 A17 2.00370 -0.00014 0.00000 -0.00159 -0.00161 2.00209 A18 2.11160 0.00033 0.00000 0.00460 0.00462 2.11622 A19 1.91861 0.00020 0.00000 -0.00057 -0.00081 1.91780 A20 2.09573 0.00008 0.00000 -0.00083 -0.00083 2.09490 A21 2.09509 -0.00007 0.00000 -0.00112 -0.00111 2.09399 A22 1.56618 -0.00032 0.00000 0.00497 0.00508 1.57126 A23 1.59507 -0.00004 0.00000 -0.00629 -0.00620 1.58887 A24 2.00915 0.00005 0.00000 0.00303 0.00302 2.01217 A25 2.08249 0.00049 0.00000 0.00647 0.00648 2.08897 A26 2.11893 -0.00026 0.00000 -0.00420 -0.00422 2.11470 A27 2.06842 -0.00026 0.00000 -0.00272 -0.00272 2.06570 A28 2.11593 -0.00036 0.00000 -0.00147 -0.00147 2.11446 A29 2.08730 0.00024 0.00000 0.00138 0.00138 2.08868 A30 2.06701 0.00009 0.00000 -0.00060 -0.00061 2.06640 D1 3.01207 0.00027 0.00000 0.03681 0.03682 3.04888 D2 0.86007 0.00031 0.00000 0.03364 0.03364 0.89372 D3 -1.26268 0.00017 0.00000 0.03503 0.03504 -1.22764 D4 -1.13946 0.00031 0.00000 0.03915 0.03916 -1.10030 D5 2.99173 0.00034 0.00000 0.03598 0.03599 3.02772 D6 0.86898 0.00020 0.00000 0.03737 0.03738 0.90636 D7 0.87606 0.00013 0.00000 0.03567 0.03565 0.91170 D8 -1.27594 0.00017 0.00000 0.03250 0.03247 -1.24346 D9 2.88450 0.00003 0.00000 0.03388 0.03387 2.91836 D10 0.05004 0.00016 0.00000 -0.03707 -0.03708 0.01296 D11 1.82657 -0.00008 0.00000 -0.03161 -0.03165 1.79492 D12 -1.76259 0.00010 0.00000 -0.02814 -0.02812 -1.79071 D13 -1.74430 0.00007 0.00000 -0.03220 -0.03217 -1.77647 D14 0.03224 -0.00016 0.00000 -0.02675 -0.02675 0.00550 D15 2.72626 0.00002 0.00000 -0.02327 -0.02321 2.70305 D16 1.83732 0.00020 0.00000 -0.02596 -0.02600 1.81131 D17 -2.66933 -0.00003 0.00000 -0.02051 -0.02058 -2.68991 D18 0.02469 0.00014 0.00000 -0.01704 -0.01704 0.00765 D19 1.92197 0.00029 0.00000 -0.00216 -0.00212 1.91985 D20 -1.04220 0.00052 0.00000 0.00107 0.00115 -1.04105 D21 0.01717 -0.00005 0.00000 -0.00673 -0.00672 0.01045 D22 -2.94700 0.00018 0.00000 -0.00351 -0.00345 -2.95046 D23 -2.71350 -0.00003 0.00000 -0.00242 -0.00244 -2.71594 D24 0.60551 0.00020 0.00000 0.00080 0.00083 0.60634 D25 -3.10208 0.00004 0.00000 0.03059 0.03059 -3.07149 D26 1.05005 0.00004 0.00000 0.02951 0.02951 1.07955 D27 -0.95912 0.00000 0.00000 0.02640 0.02642 -0.93271 D28 -0.94579 -0.00001 0.00000 0.02986 0.02985 -0.91594 D29 -3.07685 0.00000 0.00000 0.02878 0.02877 -3.04808 D30 1.19717 -0.00005 0.00000 0.02567 0.02567 1.22284 D31 1.17058 0.00026 0.00000 0.03395 0.03393 1.20450 D32 -0.96049 0.00026 0.00000 0.03287 0.03285 -0.92764 D33 -2.96965 0.00022 0.00000 0.02976 0.02975 -2.93990 D34 1.04364 -0.00026 0.00000 0.00083 0.00075 1.04439 D35 -1.92310 -0.00001 0.00000 0.00550 0.00546 -1.91764 D36 2.95151 -0.00026 0.00000 0.00191 0.00185 2.95336 D37 -0.01523 -0.00001 0.00000 0.00657 0.00656 -0.00867 D38 -0.60426 0.00016 0.00000 0.00319 0.00316 -0.60110 D39 2.71218 0.00041 0.00000 0.00786 0.00787 2.72006 D40 0.01073 0.00004 0.00000 -0.00947 -0.00946 0.00127 D41 2.97944 -0.00019 0.00000 -0.01388 -0.01392 2.96553 D42 -2.95483 0.00019 0.00000 -0.00718 -0.00715 -2.96198 D43 0.01388 -0.00005 0.00000 -0.01160 -0.01160 0.00228 Item Value Threshold Converged? Maximum Force 0.004950 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.056378 0.001800 NO RMS Displacement 0.017949 0.001200 NO Predicted change in Energy=-8.868391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015241 -0.377625 0.045244 2 6 0 2.103429 -0.320241 0.032145 3 6 0 1.065133 2.310779 0.024800 4 6 0 -0.523140 0.908920 0.054277 5 1 0 -0.011446 -0.960742 -0.887708 6 1 0 -0.007408 -0.972023 0.970434 7 1 0 -0.928043 1.347465 -0.869835 8 1 0 -0.912291 1.339429 0.988291 9 1 0 0.523219 3.262879 0.109921 10 1 0 2.354369 -1.386091 0.125385 11 6 0 2.314564 0.534930 1.097298 12 1 0 2.743872 0.144402 2.033923 13 6 0 1.801933 1.835834 1.093416 14 1 0 1.849166 2.420432 2.026163 15 1 0 2.063732 0.053976 -1.002317 16 1 0 1.289851 1.999844 -1.006937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119488 0.000000 3 C 2.897438 2.828494 0.000000 4 C 1.383200 2.900033 2.118653 0.000000 5 H 1.100199 2.393547 3.562941 2.155180 0.000000 6 H 1.099703 2.400175 3.580693 2.154825 1.858180 7 H 2.155577 3.575561 2.387698 1.100114 2.483604 8 H 2.154603 3.572574 2.404588 1.099618 3.101883 9 H 3.680679 3.916869 1.098822 2.576643 4.372654 10 H 2.576524 1.098954 3.916516 3.681330 2.608517 11 C 2.714326 1.382189 2.421770 3.046363 3.404057 12 H 3.440940 2.152481 3.398224 3.895749 4.165219 13 C 3.049621 2.421952 1.382168 2.710156 3.877375 14 H 3.902459 3.398830 2.152251 3.435235 4.835790 15 H 2.367656 1.100784 2.673075 2.922196 2.312824 16 H 2.909073 2.669156 1.100755 2.367113 3.236149 6 7 8 9 10 6 H 0.000000 7 H 3.100675 0.000000 8 H 2.482326 1.858210 0.000000 9 H 4.353900 2.595168 2.555755 0.000000 10 H 2.542351 4.386003 4.340983 4.996626 0.000000 11 C 2.771020 3.878702 3.327415 3.409624 2.153258 12 H 3.153880 4.833439 3.986096 4.284622 2.477224 13 C 3.342589 3.397886 2.761246 2.153795 3.409262 14 H 4.008763 4.153427 3.141877 2.477869 4.284601 15 H 3.038757 3.262114 3.804159 3.729251 1.852019 16 H 3.798009 2.315912 3.044095 1.852122 3.725574 11 12 13 14 15 11 C 0.000000 12 H 1.101854 0.000000 13 C 1.398269 2.152381 0.000000 14 H 2.152790 2.445582 1.101818 0.000000 15 H 2.168552 3.112800 2.763269 3.849396 0.000000 16 H 2.761126 3.847554 2.168090 3.112784 2.094114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.458318 -0.690260 -0.247589 2 6 0 -0.383550 -1.415634 0.509766 3 6 0 -0.383138 1.412856 0.514703 4 6 0 1.453955 0.692901 -0.256947 5 1 0 2.002844 -1.233090 0.539345 6 1 0 1.308468 -1.246782 -1.184166 7 1 0 1.999024 1.250429 0.519142 8 1 0 1.293445 1.235450 -1.199834 9 1 0 -0.272491 2.497417 0.377242 10 1 0 -0.271127 -2.499194 0.364993 11 6 0 -1.255697 -0.698917 -0.287808 12 1 0 -1.842877 -1.220771 -1.060447 13 6 0 -1.256049 0.699348 -0.284872 14 1 0 -1.845011 1.224801 -1.053654 15 1 0 -0.090232 -1.052067 1.506516 16 1 0 -0.085081 1.042041 1.507336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758959 3.8567439 2.4532357 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1881066882 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111659075192 A.U. after 13 cycles Convg = 0.3238D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137881 0.000225161 0.000173127 2 6 0.000093999 0.000172976 0.000252287 3 6 0.000199783 -0.000220823 0.000307280 4 6 0.000192391 -0.000260642 0.000000554 5 1 0.000021613 0.000022135 0.000011615 6 1 0.000037267 0.000034073 -0.000018736 7 1 -0.000051362 -0.000032279 -0.000071089 8 1 -0.000031624 0.000018796 -0.000016817 9 1 -0.000009288 0.000000765 0.000103707 10 1 -0.000010752 0.000030003 0.000039715 11 6 -0.000599992 0.000573730 -0.000307780 12 1 0.000032235 -0.000018410 -0.000101422 13 6 0.000095931 -0.000693265 -0.000350670 14 1 0.000021421 -0.000007723 -0.000060049 15 1 0.000021697 0.000099590 0.000062830 16 1 0.000124560 0.000055914 -0.000024552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693265 RMS 0.000202277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000886519 RMS 0.000134338 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 16 23 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10631 -0.00050 0.00856 0.01107 0.01186 Eigenvalues --- 0.01727 0.01777 0.02122 0.02727 0.02946 Eigenvalues --- 0.03074 0.03351 0.03922 0.04336 0.04505 Eigenvalues --- 0.04908 0.05192 0.05280 0.06220 0.06420 Eigenvalues --- 0.06681 0.07356 0.08138 0.09003 0.09070 Eigenvalues --- 0.10387 0.15700 0.18635 0.25816 0.28555 Eigenvalues --- 0.30834 0.32047 0.32133 0.33542 0.39191 Eigenvalues --- 0.39623 0.39745 0.40290 0.43241 0.52320 Eigenvalues --- 0.56756 0.57969 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.65960 0.50060 0.17902 -0.17107 -0.16432 R15 D24 R2 D38 D39 1 0.14862 -0.14786 -0.14072 0.13373 0.12521 RFO step: Lambda0=2.703371339D-08 Lambda=-5.41583765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08419010 RMS(Int)= 0.00367852 Iteration 2 RMS(Cart)= 0.00461680 RMS(Int)= 0.00123498 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00123498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00525 -0.00008 0.00000 -0.03842 -0.03875 3.96650 R2 2.61387 -0.00037 0.00000 -0.00863 -0.00960 2.60427 R3 2.07907 -0.00002 0.00000 0.00172 0.00172 2.08080 R4 2.07814 -0.00003 0.00000 -0.00098 -0.00098 2.07716 R5 2.07672 -0.00003 0.00000 -0.00076 -0.00076 2.07596 R6 2.61196 -0.00051 0.00000 -0.00821 -0.00776 2.60420 R7 2.08018 -0.00003 0.00000 0.00038 0.00038 2.08056 R8 4.00367 0.00000 0.00000 0.05476 0.05443 4.05811 R9 2.07647 0.00001 0.00000 0.00145 0.00145 2.07792 R10 2.61192 -0.00048 0.00000 -0.01307 -0.01250 2.59942 R11 2.08013 0.00003 0.00000 -0.00115 -0.00115 2.07897 R12 2.07891 0.00007 0.00000 0.00157 0.00157 2.08048 R13 2.07798 0.00000 0.00000 -0.00065 -0.00065 2.07733 R14 2.08220 -0.00007 0.00000 -0.00035 -0.00035 2.08186 R15 2.64235 -0.00089 0.00000 -0.02226 -0.02129 2.62105 R16 2.08213 -0.00005 0.00000 0.00104 0.00104 2.08317 A1 1.91974 -0.00007 0.00000 -0.01544 -0.02143 1.89831 A2 1.57646 0.00001 0.00000 -0.02588 -0.02357 1.55289 A3 1.58351 0.00002 0.00000 0.04483 0.04723 1.63074 A4 2.09414 0.00000 0.00000 -0.00037 -0.00024 2.09390 A5 2.09423 0.00002 0.00000 0.00375 0.00415 2.09838 A6 2.01188 0.00000 0.00000 -0.00482 -0.00479 2.00709 A7 1.77366 -0.00003 0.00000 0.00125 0.00273 1.77639 A8 1.73623 -0.00004 0.00000 -0.02378 -0.02614 1.71009 A9 1.54976 0.00008 0.00000 0.02900 0.02908 1.57884 A10 2.09417 0.00001 0.00000 -0.00050 0.00000 2.09417 A11 2.00169 0.00005 0.00000 0.00903 0.00877 2.01046 A12 2.11691 -0.00006 0.00000 -0.01030 -0.01029 2.10662 A13 1.77474 -0.00004 0.00000 -0.00926 -0.00770 1.76704 A14 1.73301 -0.00003 0.00000 -0.00109 -0.00360 1.72941 A15 1.54997 0.00013 0.00000 0.00863 0.00888 1.55885 A16 2.09526 0.00000 0.00000 -0.00693 -0.00650 2.08877 A17 2.00209 0.00003 0.00000 0.00807 0.00798 2.01007 A18 2.11622 -0.00006 0.00000 -0.00002 -0.00008 2.11614 A19 1.91780 -0.00010 0.00000 0.01749 0.01150 1.92930 A20 2.09490 0.00000 0.00000 -0.00479 -0.00467 2.09023 A21 2.09399 0.00000 0.00000 0.01132 0.01162 2.10560 A22 1.57126 0.00009 0.00000 0.02978 0.03206 1.60332 A23 1.58887 0.00003 0.00000 -0.05018 -0.04750 1.54136 A24 2.01217 0.00000 0.00000 -0.00633 -0.00617 2.00600 A25 2.08897 -0.00012 0.00000 -0.01188 -0.01149 2.07748 A26 2.11470 0.00011 0.00000 0.00478 0.00396 2.11867 A27 2.06570 0.00002 0.00000 0.00903 0.00929 2.07500 A28 2.11446 0.00005 0.00000 0.00940 0.00880 2.12326 A29 2.08868 -0.00003 0.00000 -0.00501 -0.00471 2.08397 A30 2.06640 -0.00001 0.00000 -0.00481 -0.00463 2.06177 D1 3.04888 -0.00001 0.00000 0.14586 0.14537 -3.08893 D2 0.89372 0.00000 0.00000 0.15448 0.15361 1.04732 D3 -1.22764 0.00005 0.00000 0.16149 0.16119 -1.06645 D4 -1.10030 -0.00002 0.00000 0.13058 0.13091 -0.96939 D5 3.02772 -0.00001 0.00000 0.13920 0.13914 -3.11632 D6 0.90636 0.00004 0.00000 0.14621 0.14673 1.05309 D7 0.91170 -0.00002 0.00000 0.12588 0.12572 1.03742 D8 -1.24346 -0.00001 0.00000 0.13449 0.13396 -1.10951 D9 2.91836 0.00004 0.00000 0.14151 0.14154 3.05990 D10 0.01296 -0.00004 0.00000 -0.18135 -0.18110 -0.16814 D11 1.79492 0.00000 0.00000 -0.13461 -0.13518 1.65974 D12 -1.79071 0.00000 0.00000 -0.13567 -0.13474 -1.92545 D13 -1.77647 -0.00001 0.00000 -0.13821 -0.13746 -1.91393 D14 0.00550 0.00004 0.00000 -0.09147 -0.09155 -0.08605 D15 2.70305 0.00003 0.00000 -0.09254 -0.09110 2.61194 D16 1.81131 -0.00006 0.00000 -0.13336 -0.13402 1.67730 D17 -2.68991 -0.00001 0.00000 -0.08662 -0.08811 -2.77801 D18 0.00765 -0.00002 0.00000 -0.08768 -0.08766 -0.08002 D19 1.91985 -0.00003 0.00000 -0.01720 -0.01637 1.90348 D20 -1.04105 -0.00011 0.00000 -0.03066 -0.02907 -1.07012 D21 0.01045 0.00003 0.00000 -0.00258 -0.00234 0.00811 D22 -2.95046 -0.00005 0.00000 -0.01603 -0.01504 -2.96550 D23 -2.71594 0.00002 0.00000 0.00029 -0.00014 -2.71609 D24 0.60634 -0.00005 0.00000 -0.01316 -0.01284 0.59350 D25 -3.07149 0.00007 0.00000 0.16665 0.16687 -2.90462 D26 1.07955 0.00005 0.00000 0.15515 0.15473 1.23428 D27 -0.93271 0.00005 0.00000 0.16133 0.16159 -0.77111 D28 -0.91594 0.00005 0.00000 0.15574 0.15615 -0.75979 D29 -3.04808 0.00003 0.00000 0.14424 0.14401 -2.90407 D30 1.22284 0.00003 0.00000 0.15042 0.15087 1.37372 D31 1.20450 0.00001 0.00000 0.15718 0.15738 1.36188 D32 -0.92764 -0.00001 0.00000 0.14568 0.14524 -0.78240 D33 -2.93990 0.00000 0.00000 0.15186 0.15211 -2.78780 D34 1.04439 0.00009 0.00000 -0.01789 -0.01941 1.02499 D35 -1.91764 0.00005 0.00000 -0.01462 -0.01540 -1.93304 D36 2.95336 0.00003 0.00000 -0.03248 -0.03350 2.91986 D37 -0.00867 -0.00002 0.00000 -0.02921 -0.02950 -0.03817 D38 -0.60110 -0.00004 0.00000 -0.02746 -0.02771 -0.62881 D39 2.72006 -0.00008 0.00000 -0.02420 -0.02370 2.69635 D40 0.00127 -0.00001 0.00000 -0.03370 -0.03358 -0.03231 D41 2.96553 0.00004 0.00000 -0.03696 -0.03756 2.92797 D42 -2.96198 -0.00007 0.00000 -0.04487 -0.04417 -3.00615 D43 0.00228 -0.00002 0.00000 -0.04814 -0.04815 -0.04587 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.275294 0.001800 NO RMS Displacement 0.084304 0.001200 NO Predicted change in Energy=-2.651217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011599 -0.384756 0.121004 2 6 0 2.081717 -0.305133 -0.010946 3 6 0 1.075830 2.335808 0.061069 4 6 0 -0.512822 0.892530 -0.007579 5 1 0 -0.020223 -1.068527 -0.742029 6 1 0 0.003039 -0.877165 1.103618 7 1 0 -0.845530 1.252370 -0.993428 8 1 0 -0.970685 1.403805 0.851119 9 1 0 0.511718 3.269030 0.202385 10 1 0 2.350732 -1.368625 0.047633 11 6 0 2.309967 0.523420 1.066327 12 1 0 2.770020 0.104085 1.975276 13 6 0 1.799735 1.812515 1.107142 14 1 0 1.834981 2.355332 2.065955 15 1 0 2.010744 0.104830 -1.030291 16 1 0 1.324074 2.092652 -0.982756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.098982 0.000000 3 C 2.930455 2.826935 0.000000 4 C 1.378121 2.857628 2.147459 0.000000 5 H 1.101110 2.352744 3.665487 2.151235 0.000000 6 H 1.099186 2.427010 3.544148 2.152368 1.855686 7 H 2.148856 3.458303 2.444877 1.100944 2.476064 8 H 2.156818 3.602885 2.383492 1.099274 3.090942 9 H 3.691969 3.909609 1.099589 2.596443 4.470937 10 H 2.560077 1.098552 3.917700 3.649083 2.516953 11 C 2.666100 1.378084 2.412134 3.042639 3.351750 12 H 3.378564 2.141565 3.393384 3.915406 4.067459 13 C 3.013536 2.411238 1.375552 2.727067 3.877123 14 H 3.834159 3.384150 2.143889 3.457095 4.800975 15 H 2.378035 1.100986 2.653751 2.834571 2.363194 16 H 3.023221 2.695888 1.100146 2.401136 3.443565 6 7 8 9 10 6 H 0.000000 7 H 3.106862 0.000000 8 H 2.492934 1.854980 0.000000 9 H 4.273395 2.709060 2.469299 0.000000 10 H 2.620745 4.262571 4.400429 4.991368 0.000000 11 C 2.699064 3.838114 3.403538 3.393887 2.149240 12 H 3.062487 4.817049 4.116537 4.273166 2.461806 13 C 3.234580 3.423972 2.812085 2.144530 3.397912 14 H 3.838117 4.214438 3.202029 2.461455 4.267022 15 H 3.090107 3.078393 3.757121 3.711971 1.857035 16 H 3.862371 2.326665 3.017206 1.856972 3.754487 11 12 13 14 15 11 C 0.000000 12 H 1.101671 0.000000 13 C 1.387000 2.147986 0.000000 14 H 2.140273 2.439391 1.102368 0.000000 15 H 2.158832 3.099990 2.743963 3.831761 0.000000 16 H 2.762828 3.846442 2.161575 3.102365 2.103619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.499325 -0.531653 -0.307544 2 6 0 -0.199054 -1.421589 0.546414 3 6 0 -0.578254 1.379016 0.480219 4 6 0 1.387730 0.837134 -0.192723 5 1 0 2.126267 -1.093881 0.401883 6 1 0 1.347096 -1.019593 -1.280658 7 1 0 1.860142 1.354643 0.656448 8 1 0 1.220464 1.462139 -1.081427 9 1 0 -0.584052 2.459697 0.277264 10 1 0 0.032832 -2.490570 0.444809 11 6 0 -1.148310 -0.842318 -0.267510 12 1 0 -1.670224 -1.467806 -1.009164 13 6 0 -1.319749 0.533336 -0.311711 14 1 0 -1.940763 0.954024 -1.119534 15 1 0 0.049346 -0.978992 1.523438 16 1 0 -0.291231 1.096784 1.504076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3889691 3.8799627 2.4725892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3928277919 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112464274901 A.U. after 14 cycles Convg = 0.7492D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000663015 -0.004104258 -0.002003671 2 6 0.000360232 -0.002878383 -0.003896720 3 6 -0.003980528 0.003105544 -0.004634631 4 6 -0.003113306 0.004716562 -0.000674709 5 1 0.000030598 -0.000088726 -0.000246083 6 1 -0.000073965 -0.000121580 0.000462074 7 1 0.000843092 0.000435474 0.000545135 8 1 0.000656796 -0.000110291 0.000629724 9 1 0.000249946 -0.000064478 -0.001123977 10 1 0.000090404 -0.000371661 -0.000444996 11 6 0.007942310 -0.008601504 0.004044862 12 1 -0.000315763 0.000238750 0.001317895 13 6 -0.001303641 0.009134459 0.006309254 14 1 0.000133932 0.000552027 0.000561056 15 1 -0.000544914 -0.001112458 -0.000676897 16 1 -0.001638207 -0.000729474 -0.000168317 ------------------------------------------------------------------- Cartesian Forces: Max 0.009134459 RMS 0.002938309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012838367 RMS 0.001980659 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10568 0.00124 0.00761 0.01084 0.01179 Eigenvalues --- 0.01726 0.01803 0.02127 0.02754 0.02942 Eigenvalues --- 0.03110 0.03407 0.03930 0.04353 0.04647 Eigenvalues --- 0.04985 0.05251 0.05349 0.06263 0.06398 Eigenvalues --- 0.06764 0.07358 0.08164 0.09021 0.09171 Eigenvalues --- 0.10396 0.15734 0.18949 0.25830 0.28562 Eigenvalues --- 0.30835 0.32054 0.32136 0.33545 0.39199 Eigenvalues --- 0.39648 0.39748 0.40290 0.43238 0.53169 Eigenvalues --- 0.56990 0.59286 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 0.65255 0.50659 0.17776 -0.17411 -0.16622 R15 D24 R2 D38 D39 1 0.15369 -0.14895 -0.13962 0.13491 0.12615 RFO step: Lambda0=8.006932632D-06 Lambda=-1.31277776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04195375 RMS(Int)= 0.00087616 Iteration 2 RMS(Cart)= 0.00110546 RMS(Int)= 0.00029299 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96650 0.00196 0.00000 0.01102 0.01093 3.97743 R2 2.60427 0.00591 0.00000 0.01161 0.01135 2.61562 R3 2.08080 0.00025 0.00000 -0.00095 -0.00095 2.07984 R4 2.07716 0.00047 0.00000 0.00130 0.00130 2.07846 R5 2.07596 0.00036 0.00000 0.00104 0.00104 2.07700 R6 2.60420 0.00699 0.00000 0.01077 0.01091 2.61511 R7 2.08056 0.00025 0.00000 0.00019 0.00019 2.08075 R8 4.05811 -0.00053 0.00000 -0.03160 -0.03168 4.02642 R9 2.07792 -0.00033 0.00000 -0.00152 -0.00152 2.07640 R10 2.59942 0.00777 0.00000 0.01386 0.01399 2.61340 R11 2.07897 -0.00005 0.00000 0.00031 0.00031 2.07929 R12 2.08048 -0.00060 0.00000 -0.00244 -0.00244 2.07805 R13 2.07733 0.00017 0.00000 -0.00047 -0.00047 2.07686 R14 2.08186 0.00086 0.00000 0.00022 0.00022 2.08207 R15 2.62105 0.01284 0.00000 0.02229 0.02255 2.64360 R16 2.08317 0.00076 0.00000 -0.00044 -0.00044 2.08273 A1 1.89831 0.00134 0.00000 0.01497 0.01354 1.91185 A2 1.55289 -0.00048 0.00000 0.01341 0.01394 1.56683 A3 1.63074 -0.00058 0.00000 -0.01958 -0.01898 1.61176 A4 2.09390 0.00004 0.00000 0.00038 0.00031 2.09421 A5 2.09838 -0.00031 0.00000 -0.00721 -0.00706 2.09132 A6 2.00709 0.00013 0.00000 0.00320 0.00320 2.01029 A7 1.77639 0.00060 0.00000 -0.00304 -0.00276 1.77363 A8 1.71009 0.00043 0.00000 0.02503 0.02440 1.73450 A9 1.57884 -0.00133 0.00000 -0.01965 -0.01966 1.55917 A10 2.09417 -0.00009 0.00000 -0.00068 -0.00060 2.09357 A11 2.01046 -0.00048 0.00000 -0.00992 -0.01004 2.00042 A12 2.10662 0.00068 0.00000 0.00914 0.00923 2.11585 A13 1.76704 0.00051 0.00000 0.00482 0.00508 1.77212 A14 1.72941 0.00063 0.00000 0.01294 0.01240 1.74181 A15 1.55885 -0.00194 0.00000 -0.02176 -0.02170 1.53715 A16 2.08877 -0.00022 0.00000 0.00294 0.00299 2.09176 A17 2.01007 -0.00039 0.00000 -0.00650 -0.00653 2.00354 A18 2.11614 0.00092 0.00000 0.00461 0.00462 2.12076 A19 1.92930 0.00128 0.00000 -0.00315 -0.00457 1.92473 A20 2.09023 -0.00012 0.00000 0.00067 0.00066 2.09089 A21 2.10560 0.00005 0.00000 -0.00490 -0.00490 2.10070 A22 1.60332 -0.00114 0.00000 -0.02516 -0.02467 1.57865 A23 1.54136 -0.00050 0.00000 0.02266 0.02330 1.56466 A24 2.00600 0.00020 0.00000 0.00730 0.00741 2.01342 A25 2.07748 0.00169 0.00000 0.01280 0.01283 2.09031 A26 2.11867 -0.00152 0.00000 -0.00694 -0.00713 2.11154 A27 2.07500 -0.00029 0.00000 -0.00813 -0.00810 2.06690 A28 2.12326 -0.00057 0.00000 -0.00484 -0.00500 2.11827 A29 2.08397 0.00009 0.00000 0.00243 0.00251 2.08648 A30 2.06177 0.00041 0.00000 0.00273 0.00278 2.06455 D1 -3.08893 0.00014 0.00000 -0.06836 -0.06853 3.12572 D2 1.04732 -0.00009 0.00000 -0.07521 -0.07550 0.97183 D3 -1.06645 -0.00060 0.00000 -0.08352 -0.08359 -1.15005 D4 -0.96939 0.00025 0.00000 -0.05997 -0.05987 -1.02926 D5 -3.11632 0.00001 0.00000 -0.06682 -0.06683 3.10003 D6 1.05309 -0.00049 0.00000 -0.07513 -0.07493 0.97816 D7 1.03742 0.00035 0.00000 -0.05614 -0.05618 0.98125 D8 -1.10951 0.00011 0.00000 -0.06300 -0.06314 -1.17265 D9 3.05990 -0.00039 0.00000 -0.07131 -0.07124 2.98866 D10 -0.16814 0.00044 0.00000 0.08708 0.08715 -0.08099 D11 1.65974 -0.00018 0.00000 0.05328 0.05317 1.71290 D12 -1.92545 0.00019 0.00000 0.06300 0.06325 -1.86220 D13 -1.91393 0.00016 0.00000 0.06064 0.06082 -1.85311 D14 -0.08605 -0.00047 0.00000 0.02684 0.02683 -0.05922 D15 2.61194 -0.00009 0.00000 0.03657 0.03692 2.64886 D16 1.67730 0.00049 0.00000 0.06903 0.06886 1.74616 D17 -2.77801 -0.00014 0.00000 0.03523 0.03488 -2.74313 D18 -0.08002 0.00024 0.00000 0.04495 0.04496 -0.03505 D19 1.90348 0.00084 0.00000 0.00434 0.00445 1.90793 D20 -1.07012 0.00167 0.00000 0.02073 0.02105 -1.04907 D21 0.00811 -0.00014 0.00000 -0.00818 -0.00816 -0.00006 D22 -2.96550 0.00069 0.00000 0.00821 0.00844 -2.95705 D23 -2.71609 -0.00033 0.00000 -0.00179 -0.00190 -2.71798 D24 0.59350 0.00050 0.00000 0.01460 0.01471 0.60821 D25 -2.90462 -0.00084 0.00000 -0.08066 -0.08059 -2.98521 D26 1.23428 -0.00054 0.00000 -0.06876 -0.06892 1.16536 D27 -0.77111 -0.00075 0.00000 -0.07700 -0.07691 -0.84802 D28 -0.75979 -0.00071 0.00000 -0.07158 -0.07137 -0.83116 D29 -2.90407 -0.00040 0.00000 -0.05968 -0.05970 -2.96377 D30 1.37372 -0.00061 0.00000 -0.06792 -0.06769 1.30603 D31 1.36188 -0.00007 0.00000 -0.06973 -0.06967 1.29221 D32 -0.78240 0.00023 0.00000 -0.05783 -0.05800 -0.84040 D33 -2.78780 0.00002 0.00000 -0.06607 -0.06599 -2.85379 D34 1.02499 -0.00128 0.00000 0.00241 0.00209 1.02708 D35 -1.93304 -0.00082 0.00000 0.00004 -0.00014 -1.93318 D36 2.91986 -0.00034 0.00000 0.01775 0.01757 2.93743 D37 -0.03817 0.00012 0.00000 0.01538 0.01534 -0.02283 D38 -0.62881 0.00044 0.00000 0.01924 0.01920 -0.60960 D39 2.69635 0.00089 0.00000 0.01688 0.01697 2.71332 D40 -0.03231 0.00042 0.00000 0.01609 0.01614 -0.01617 D41 2.92797 -0.00006 0.00000 0.01841 0.01833 2.94629 D42 -3.00615 0.00106 0.00000 0.03049 0.03056 -2.97559 D43 -0.04587 0.00058 0.00000 0.03281 0.03275 -0.01312 Item Value Threshold Converged? Maximum Force 0.012838 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.144411 0.001800 NO RMS Displacement 0.041870 0.001200 NO Predicted change in Energy=-7.341788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012064 -0.384041 0.079611 2 6 0 2.090472 -0.314513 0.012240 3 6 0 1.065941 2.324618 0.047822 4 6 0 -0.520017 0.902046 0.018239 5 1 0 -0.015427 -1.020289 -0.818447 6 1 0 -0.008568 -0.925687 1.036860 7 1 0 -0.874569 1.304348 -0.941807 8 1 0 -0.949929 1.372815 0.913456 9 1 0 0.513350 3.267378 0.162575 10 1 0 2.349688 -1.380122 0.085075 11 6 0 2.322759 0.527988 1.085223 12 1 0 2.767372 0.126312 2.009835 13 6 0 1.807496 1.828431 1.104447 14 1 0 1.855558 2.395426 2.048326 15 1 0 2.031853 0.073965 -1.016373 16 1 0 1.287787 2.043495 -0.992582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104764 0.000000 3 C 2.915465 2.831244 0.000000 4 C 1.384125 2.880053 2.130692 0.000000 5 H 1.100606 2.371281 3.620522 2.156392 0.000000 6 H 1.099872 2.414405 3.563320 2.154014 1.857730 7 H 2.153571 3.510326 2.405389 1.099656 2.481386 8 H 2.159034 3.592117 2.391440 1.099027 3.098343 9 H 3.689959 3.916613 1.098782 2.585241 4.430135 10 H 2.563216 1.099100 3.921032 3.667147 2.557265 11 C 2.700823 1.383856 2.425628 3.059371 3.389430 12 H 3.422205 2.154741 3.402486 3.921115 4.130115 13 C 3.042386 2.421817 1.382954 2.730449 3.890472 14 H 3.884492 3.397735 2.151866 3.463350 4.835916 15 H 2.364011 1.101088 2.670381 2.875445 2.329790 16 H 2.955019 2.685921 1.100312 2.364914 3.333986 6 7 8 9 10 6 H 0.000000 7 H 3.104535 0.000000 8 H 2.486866 1.858055 0.000000 9 H 4.314924 2.645650 2.508859 0.000000 10 H 2.583365 4.319340 4.376339 4.997739 0.000000 11 C 2.747835 3.864517 3.384335 3.410205 2.154508 12 H 3.123977 4.833601 4.071135 4.284773 2.479618 13 C 3.299670 3.413985 2.801331 2.152326 3.409971 14 H 3.940536 4.193441 3.194436 2.473435 4.284073 15 H 3.062415 3.157007 3.781835 3.727420 1.851641 16 H 3.822985 2.285760 3.014990 1.852573 3.743012 11 12 13 14 15 11 C 0.000000 12 H 1.101786 0.000000 13 C 1.398934 2.153671 0.000000 14 H 2.152480 2.445764 1.102135 0.000000 15 H 2.169670 3.114749 2.761587 3.848720 0.000000 16 H 2.772220 3.857366 2.171147 3.113414 2.105529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.478492 -0.622616 -0.279990 2 6 0 -0.294400 -1.420479 0.526420 3 6 0 -0.467914 1.405258 0.494067 4 6 0 1.430709 0.759623 -0.225817 5 1 0 2.064104 -1.182448 0.464980 6 1 0 1.327315 -1.137980 -1.239815 7 1 0 1.932687 1.292041 0.595032 8 1 0 1.275308 1.346417 -1.141995 9 1 0 -0.410892 2.489098 0.322718 10 1 0 -0.126858 -2.499890 0.404678 11 6 0 -1.218285 -0.770205 -0.272728 12 1 0 -1.783111 -1.338260 -1.029179 13 6 0 -1.295640 0.626429 -0.293878 14 1 0 -1.909201 1.103820 -1.075122 15 1 0 -0.010693 -1.020645 1.512340 16 1 0 -0.156434 1.079784 1.497926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753075 3.8528831 2.4494366 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1540119368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111783894199 A.U. after 14 cycles Convg = 0.3147D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061261 0.000791492 -0.000108333 2 6 0.000098976 0.000435294 0.001013326 3 6 0.000075048 -0.001537381 0.001126196 4 6 0.001222914 -0.000023975 0.000244350 5 1 -0.000006982 0.000162308 -0.000097018 6 1 0.000003900 -0.000061188 -0.000091250 7 1 -0.000578725 0.000041154 -0.000075445 8 1 0.000056301 -0.000266375 0.000328754 9 1 0.000129365 0.000129096 -0.000190184 10 1 0.000042358 0.000039816 0.000182335 11 6 -0.001624811 0.001754902 -0.001153936 12 1 -0.000019328 0.000009455 -0.000267959 13 6 -0.000217818 -0.001572569 -0.000934447 14 1 0.000147536 -0.000014430 -0.000209526 15 1 0.000195015 0.000189284 0.000135074 16 1 0.000537511 -0.000076882 0.000098064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754902 RMS 0.000624492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002539130 RMS 0.000421690 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 12 15 16 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10618 -0.00025 0.00949 0.01113 0.01225 Eigenvalues --- 0.01664 0.01879 0.02125 0.02759 0.02930 Eigenvalues --- 0.03109 0.03423 0.03942 0.04367 0.04644 Eigenvalues --- 0.04986 0.05256 0.05499 0.06290 0.06414 Eigenvalues --- 0.06768 0.07365 0.08233 0.09019 0.09199 Eigenvalues --- 0.10407 0.15761 0.19156 0.25838 0.28573 Eigenvalues --- 0.30835 0.32067 0.32142 0.33546 0.39209 Eigenvalues --- 0.39659 0.39772 0.40291 0.43263 0.53826 Eigenvalues --- 0.57097 0.60044 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 -0.63814 -0.52341 0.18778 -0.16735 0.16032 D24 R15 D38 R2 D39 1 0.15521 -0.15505 -0.14281 0.14007 -0.13453 RFO step: Lambda0=5.902410469D-06 Lambda=-8.52504541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10752364 RMS(Int)= 0.00674611 Iteration 2 RMS(Cart)= 0.00822077 RMS(Int)= 0.00202478 Iteration 3 RMS(Cart)= 0.00003655 RMS(Int)= 0.00202456 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00202456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97743 -0.00036 0.00000 0.07100 0.07040 4.04783 R2 2.61562 -0.00106 0.00000 -0.01427 -0.01587 2.59975 R3 2.07984 -0.00001 0.00000 0.00091 0.00091 2.08076 R4 2.07846 -0.00005 0.00000 -0.00203 -0.00203 2.07643 R5 2.07700 -0.00002 0.00000 -0.00029 -0.00029 2.07671 R6 2.61511 -0.00151 0.00000 -0.02099 -0.02015 2.59496 R7 2.08075 -0.00007 0.00000 -0.00128 -0.00128 2.07948 R8 4.02642 -0.00068 0.00000 -0.02299 -0.02350 4.00293 R9 2.07640 0.00003 0.00000 0.00188 0.00188 2.07828 R10 2.61340 -0.00176 0.00000 -0.01760 -0.01676 2.59665 R11 2.07929 0.00004 0.00000 0.00159 0.00159 2.08088 R12 2.07805 0.00027 0.00000 0.00546 0.00546 2.08351 R13 2.07686 0.00013 0.00000 0.00169 0.00169 2.07855 R14 2.08207 -0.00024 0.00000 0.00108 0.00108 2.08316 R15 2.64360 -0.00254 0.00000 -0.01954 -0.01794 2.62567 R16 2.08273 -0.00018 0.00000 -0.00054 -0.00054 2.08219 A1 1.91185 -0.00013 0.00000 0.02766 0.01791 1.92976 A2 1.56683 0.00014 0.00000 0.01816 0.02215 1.58898 A3 1.61176 -0.00003 0.00000 -0.06709 -0.06263 1.54913 A4 2.09421 -0.00002 0.00000 -0.01533 -0.01477 2.07944 A5 2.09132 0.00001 0.00000 0.02324 0.02384 2.11517 A6 2.01029 0.00002 0.00000 0.00021 -0.00013 2.01016 A7 1.77363 0.00002 0.00000 -0.00145 0.00122 1.77485 A8 1.73450 -0.00024 0.00000 0.00262 -0.00175 1.73275 A9 1.55917 0.00032 0.00000 -0.01406 -0.01351 1.54567 A10 2.09357 0.00011 0.00000 -0.00296 -0.00206 2.09151 A11 2.00042 0.00010 0.00000 0.01046 0.01020 2.01061 A12 2.11585 -0.00025 0.00000 -0.00231 -0.00251 2.11334 A13 1.77212 -0.00006 0.00000 -0.00606 -0.00376 1.76836 A14 1.74181 0.00003 0.00000 -0.02436 -0.02800 1.71381 A15 1.53715 0.00037 0.00000 0.04101 0.04121 1.57836 A16 2.09176 -0.00003 0.00000 -0.00299 -0.00230 2.08946 A17 2.00354 0.00006 0.00000 0.00515 0.00488 2.00842 A18 2.12076 -0.00015 0.00000 -0.00523 -0.00529 2.11547 A19 1.92473 -0.00038 0.00000 -0.01271 -0.02246 1.90227 A20 2.09089 -0.00001 0.00000 -0.00215 -0.00156 2.08933 A21 2.10070 -0.00010 0.00000 -0.00542 -0.00495 2.09575 A22 1.57865 0.00032 0.00000 -0.02388 -0.02001 1.55864 A23 1.56466 0.00025 0.00000 0.04653 0.05049 1.61515 A24 2.01342 0.00005 0.00000 0.00423 0.00405 2.01747 A25 2.09031 -0.00026 0.00000 -0.01377 -0.01316 2.07715 A26 2.11154 0.00035 0.00000 0.02131 0.02007 2.13161 A27 2.06690 -0.00005 0.00000 -0.00799 -0.00756 2.05934 A28 2.11827 0.00005 0.00000 -0.00005 -0.00145 2.11682 A29 2.08648 -0.00003 0.00000 0.00070 0.00138 2.08786 A30 2.06455 0.00001 0.00000 0.00193 0.00237 2.06692 D1 3.12572 -0.00015 0.00000 -0.20645 -0.20689 2.91884 D2 0.97183 -0.00018 0.00000 -0.20372 -0.20446 0.76737 D3 -1.15005 0.00003 0.00000 -0.19897 -0.19931 -1.34936 D4 -1.02926 -0.00014 0.00000 -0.20951 -0.20916 -1.23842 D5 3.10003 -0.00018 0.00000 -0.20678 -0.20673 2.89330 D6 0.97816 0.00004 0.00000 -0.20203 -0.20159 0.77657 D7 0.98125 -0.00012 0.00000 -0.20951 -0.20976 0.77149 D8 -1.17265 -0.00015 0.00000 -0.20678 -0.20733 -1.37998 D9 2.98866 0.00006 0.00000 -0.20203 -0.20218 2.78648 D10 -0.08099 0.00008 0.00000 0.23219 0.23175 0.15076 D11 1.71290 0.00023 0.00000 0.19249 0.19126 1.90416 D12 -1.86220 0.00007 0.00000 0.18475 0.18585 -1.67636 D13 -1.85311 0.00000 0.00000 0.19855 0.19951 -1.65361 D14 -0.05922 0.00015 0.00000 0.15885 0.15901 0.09980 D15 2.64886 -0.00001 0.00000 0.15111 0.15360 2.80246 D16 1.74616 -0.00004 0.00000 0.17842 0.17686 1.92302 D17 -2.74313 0.00011 0.00000 0.13872 0.13636 -2.60677 D18 -0.03505 -0.00005 0.00000 0.13098 0.13095 0.09590 D19 1.90793 -0.00004 0.00000 0.01109 0.01226 1.92019 D20 -1.04907 -0.00025 0.00000 0.01481 0.01718 -1.03189 D21 -0.00006 0.00006 0.00000 0.01221 0.01272 0.01266 D22 -2.95705 -0.00016 0.00000 0.01594 0.01764 -2.93941 D23 -2.71798 0.00013 0.00000 -0.00451 -0.00540 -2.72338 D24 0.60821 -0.00008 0.00000 -0.00079 -0.00047 0.60773 D25 -2.98521 -0.00007 0.00000 -0.18354 -0.18297 3.11501 D26 1.16536 -0.00011 0.00000 -0.16757 -0.16800 0.99736 D27 -0.84802 -0.00016 0.00000 -0.17215 -0.17199 -1.02001 D28 -0.83116 -0.00011 0.00000 -0.19756 -0.19627 -1.02743 D29 -2.96377 -0.00016 0.00000 -0.18159 -0.18130 3.13811 D30 1.30603 -0.00020 0.00000 -0.18617 -0.18529 1.12073 D31 1.29221 -0.00020 0.00000 -0.19704 -0.19662 1.09560 D32 -0.84040 -0.00024 0.00000 -0.18107 -0.18165 -1.02205 D33 -2.85379 -0.00029 0.00000 -0.18565 -0.18564 -3.03943 D34 1.02708 0.00036 0.00000 0.02786 0.02534 1.05242 D35 -1.93318 0.00017 0.00000 0.01101 0.00957 -1.92361 D36 2.93743 0.00029 0.00000 0.00303 0.00153 2.93896 D37 -0.02283 0.00010 0.00000 -0.01382 -0.01424 -0.03707 D38 -0.60960 -0.00006 0.00000 -0.00467 -0.00509 -0.61469 D39 2.71332 -0.00025 0.00000 -0.02152 -0.02086 2.69246 D40 -0.01617 0.00009 0.00000 0.05351 0.05330 0.03713 D41 2.94629 0.00028 0.00000 0.07004 0.06880 3.01509 D42 -2.97559 -0.00009 0.00000 0.05784 0.05880 -2.91679 D43 -0.01312 0.00009 0.00000 0.07436 0.07429 0.06117 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.336160 0.001800 NO RMS Displacement 0.109859 0.001200 NO Predicted change in Energy=-8.522771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021207 -0.366375 0.000694 2 6 0 2.119555 -0.332674 0.065888 3 6 0 1.066323 2.297011 -0.007746 4 6 0 -0.528225 0.907698 0.111625 5 1 0 -0.003505 -0.852324 -0.987201 6 1 0 -0.012732 -1.052197 0.859144 7 1 0 -0.994750 1.388327 -0.764134 8 1 0 -0.851780 1.288868 1.091344 9 1 0 0.526176 3.252278 0.064466 10 1 0 2.354842 -1.396851 0.206783 11 6 0 2.295615 0.549140 1.103705 12 1 0 2.684417 0.173447 2.064372 13 6 0 1.799366 1.846319 1.063534 14 1 0 1.868669 2.462841 1.974120 15 1 0 2.118274 0.012537 -0.978974 16 1 0 1.290663 1.964125 -1.033122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142020 0.000000 3 C 2.876876 2.833719 0.000000 4 C 1.375730 2.924270 2.118259 0.000000 5 H 1.101088 2.426194 3.467300 2.140193 0.000000 6 H 1.098800 2.386131 3.623955 2.160024 1.857155 7 H 2.147492 3.653721 2.376099 1.102544 2.460252 8 H 2.149231 3.536918 2.429705 1.099921 3.102357 9 H 3.660375 3.923104 1.099777 2.571195 4.270167 10 H 2.598069 1.098946 3.918024 3.692163 2.698871 11 C 2.724421 1.373192 2.408638 3.014442 3.409097 12 H 3.445371 2.137561 3.379560 3.830589 4.193952 13 C 3.056162 2.417815 1.374087 2.684179 3.839079 14 H 3.933256 3.393994 2.144540 3.410638 4.823357 15 H 2.383422 1.100413 2.696054 2.999112 2.291287 16 H 2.867230 2.677718 1.101153 2.394752 3.099898 6 7 8 9 10 6 H 0.000000 7 H 3.091205 0.000000 8 H 2.497699 1.863634 0.000000 9 H 4.410266 2.544427 2.609257 0.000000 10 H 2.479873 4.463144 4.275272 4.997867 0.000000 11 C 2.820028 3.875508 3.233179 3.393802 2.143561 12 H 3.198342 4.797150 3.833489 4.258736 2.454606 13 C 3.424452 3.370046 2.709262 2.143798 3.400106 14 H 4.139847 4.105092 3.091657 2.464199 4.272828 15 H 3.008907 3.410259 3.838809 3.757588 1.856975 16 H 3.791795 2.372132 3.091826 1.857008 3.737111 11 12 13 14 15 11 C 0.000000 12 H 1.102358 0.000000 13 C 1.389442 2.140909 0.000000 14 H 2.145264 2.432060 1.101848 0.000000 15 H 2.157995 3.099736 2.763385 3.845394 0.000000 16 H 2.752843 3.839733 2.160700 3.102630 2.120511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.461681 -0.710131 -0.195582 2 6 0 -0.440808 -1.424995 0.480995 3 6 0 -0.343317 1.406469 0.538175 4 6 0 1.452243 0.661356 -0.303128 5 1 0 1.965672 -1.177074 0.664856 6 1 0 1.360421 -1.351164 -1.082252 7 1 0 2.025679 1.269785 0.415614 8 1 0 1.251896 1.136755 -1.274562 9 1 0 -0.206781 2.490531 0.412972 10 1 0 -0.354466 -2.503618 0.289163 11 6 0 -1.259890 -0.654386 -0.306992 12 1 0 -1.830543 -1.136898 -1.117382 13 6 0 -1.230708 0.734181 -0.267233 14 1 0 -1.824353 1.292721 -1.008643 15 1 0 -0.167501 -1.106690 1.498292 16 1 0 -0.055229 1.010684 1.524531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3827560 3.8682258 2.4613336 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3145780904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112396772633 A.U. after 15 cycles Convg = 0.1394D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001750185 -0.004978252 -0.002259426 2 6 0.001999441 -0.003343502 -0.005359569 3 6 -0.001738668 0.006281323 -0.005178032 4 6 -0.004094198 0.001982620 -0.000915941 5 1 0.000459251 -0.000949753 0.000569148 6 1 0.000869674 0.000881283 0.000831066 7 1 0.001297044 0.000713204 0.001215085 8 1 -0.000312342 0.000421722 -0.000567700 9 1 0.000164812 -0.000021605 -0.000936545 10 1 -0.000298178 -0.000203562 -0.000930841 11 6 0.005790116 -0.008371539 0.007212729 12 1 0.000930818 0.000092018 0.000930742 13 6 0.000833831 0.009065664 0.004532388 14 1 -0.001056696 -0.000165874 0.001069900 15 1 -0.001151064 -0.000683686 -0.000384590 16 1 -0.001943655 -0.000720064 0.000171587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009065664 RMS 0.003051140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012669826 RMS 0.002076215 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 17 22 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10748 0.00094 0.00507 0.01128 0.01223 Eigenvalues --- 0.01633 0.01808 0.02144 0.02792 0.02919 Eigenvalues --- 0.03084 0.03445 0.03937 0.04350 0.04635 Eigenvalues --- 0.04983 0.05284 0.05475 0.06304 0.06462 Eigenvalues --- 0.06779 0.07361 0.08186 0.09037 0.09200 Eigenvalues --- 0.10342 0.15733 0.19017 0.25842 0.28594 Eigenvalues --- 0.30835 0.32066 0.32152 0.33591 0.39346 Eigenvalues --- 0.39689 0.39773 0.40291 0.44097 0.54526 Eigenvalues --- 0.57865 0.60758 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 0.63231 0.53144 -0.18524 0.16758 -0.16750 D24 R15 R2 D38 D39 1 -0.15772 0.15464 -0.14301 0.13633 0.12025 RFO step: Lambda0=1.136311200D-04 Lambda=-1.44072663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03480445 RMS(Int)= 0.00069936 Iteration 2 RMS(Cart)= 0.00077732 RMS(Int)= 0.00013082 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04783 0.00249 0.00000 -0.04527 -0.04538 4.00245 R2 2.59975 0.00619 0.00000 0.02371 0.02355 2.62330 R3 2.08076 -0.00008 0.00000 -0.00192 -0.00192 2.07884 R4 2.07643 0.00011 0.00000 0.00170 0.00170 2.07813 R5 2.07671 0.00001 0.00000 0.00017 0.00017 2.07688 R6 2.59496 0.00801 0.00000 0.02301 0.02306 2.61802 R7 2.07948 0.00015 0.00000 0.00049 0.00049 2.07996 R8 4.00293 0.00255 0.00000 0.00774 0.00774 4.01066 R9 2.07828 -0.00016 0.00000 -0.00305 -0.00305 2.07522 R10 2.59665 0.00835 0.00000 0.01837 0.01849 2.61514 R11 2.08088 -0.00034 0.00000 -0.00092 -0.00092 2.07996 R12 2.08351 -0.00120 0.00000 -0.00545 -0.00545 2.07806 R13 2.07855 -0.00027 0.00000 -0.00055 -0.00055 2.07800 R14 2.08316 0.00111 0.00000 -0.00126 -0.00126 2.08189 R15 2.62567 0.01267 0.00000 0.01727 0.01743 2.64310 R16 2.08219 0.00072 0.00000 -0.00040 -0.00040 2.08179 A1 1.92976 0.00103 0.00000 -0.00639 -0.00703 1.92273 A2 1.58898 -0.00078 0.00000 0.00763 0.00789 1.59687 A3 1.54913 -0.00072 0.00000 0.02155 0.02185 1.57097 A4 2.07944 0.00033 0.00000 0.01067 0.01076 2.09020 A5 2.11517 -0.00013 0.00000 -0.02111 -0.02116 2.09401 A6 2.01016 -0.00005 0.00000 0.00143 0.00120 2.01135 A7 1.77485 0.00026 0.00000 -0.00258 -0.00247 1.77238 A8 1.73275 0.00054 0.00000 0.01380 0.01349 1.74623 A9 1.54567 -0.00161 0.00000 0.00077 0.00080 1.54647 A10 2.09151 -0.00043 0.00000 0.00009 0.00018 2.09169 A11 2.01061 -0.00043 0.00000 -0.00962 -0.00964 2.00097 A12 2.11334 0.00119 0.00000 0.00455 0.00444 2.11777 A13 1.76836 0.00067 0.00000 0.01069 0.01066 1.77902 A14 1.71381 0.00001 0.00000 -0.00065 -0.00077 1.71304 A15 1.57836 -0.00177 0.00000 -0.02107 -0.02106 1.55730 A16 2.08946 0.00029 0.00000 0.01016 0.01019 2.09964 A17 2.00842 -0.00039 0.00000 -0.00340 -0.00335 2.00507 A18 2.11547 0.00051 0.00000 -0.00289 -0.00304 2.11243 A19 1.90227 0.00142 0.00000 0.00761 0.00704 1.90931 A20 2.08933 0.00046 0.00000 0.01434 0.01440 2.10373 A21 2.09575 0.00012 0.00000 -0.00345 -0.00343 2.09231 A22 1.55864 -0.00135 0.00000 -0.00004 0.00008 1.55872 A23 1.61515 -0.00060 0.00000 -0.01261 -0.01239 1.60276 A24 2.01747 -0.00044 0.00000 -0.00958 -0.00962 2.00785 A25 2.07715 0.00108 0.00000 0.01166 0.01168 2.08883 A26 2.13161 -0.00149 0.00000 -0.01558 -0.01574 2.11588 A27 2.05934 0.00035 0.00000 0.00692 0.00693 2.06627 A28 2.11682 -0.00038 0.00000 -0.00494 -0.00512 2.11170 A29 2.08786 0.00022 0.00000 0.00158 0.00146 2.08932 A30 2.06692 0.00005 0.00000 -0.00087 -0.00097 2.06595 D1 2.91884 0.00058 0.00000 0.06125 0.06119 2.98002 D2 0.76737 0.00077 0.00000 0.05711 0.05700 0.82437 D3 -1.34936 -0.00019 0.00000 0.05139 0.05132 -1.29804 D4 -1.23842 0.00085 0.00000 0.07479 0.07474 -1.16367 D5 2.89330 0.00104 0.00000 0.07066 0.07055 2.96385 D6 0.77657 0.00008 0.00000 0.06494 0.06488 0.84145 D7 0.77149 0.00081 0.00000 0.07632 0.07635 0.84785 D8 -1.37998 0.00100 0.00000 0.07218 0.07216 -1.30781 D9 2.78648 0.00004 0.00000 0.06646 0.06649 2.85297 D10 0.15076 0.00016 0.00000 -0.05512 -0.05517 0.09559 D11 1.90416 -0.00039 0.00000 -0.04374 -0.04375 1.86041 D12 -1.67636 -0.00012 0.00000 -0.04270 -0.04262 -1.71898 D13 -1.65361 0.00029 0.00000 -0.06600 -0.06598 -1.71959 D14 0.09980 -0.00026 0.00000 -0.05462 -0.05457 0.04523 D15 2.80246 0.00001 0.00000 -0.05358 -0.05344 2.74903 D16 1.92302 -0.00010 0.00000 -0.04281 -0.04296 1.88005 D17 -2.60677 -0.00065 0.00000 -0.03143 -0.03155 -2.63832 D18 0.09590 -0.00038 0.00000 -0.03039 -0.03042 0.06548 D19 1.92019 0.00083 0.00000 0.02318 0.02323 1.94342 D20 -1.03189 0.00121 0.00000 0.00365 0.00369 -1.02820 D21 0.01266 0.00032 0.00000 0.01711 0.01715 0.02981 D22 -2.93941 0.00070 0.00000 -0.00243 -0.00240 -2.94181 D23 -2.72338 -0.00050 0.00000 0.03353 0.03350 -2.68987 D24 0.60773 -0.00012 0.00000 0.01399 0.01396 0.62169 D25 3.11501 -0.00044 0.00000 0.02120 0.02125 3.13625 D26 0.99736 -0.00068 0.00000 0.00430 0.00427 1.00164 D27 -1.02001 -0.00017 0.00000 0.01399 0.01395 -1.00606 D28 -1.02743 0.00007 0.00000 0.03498 0.03509 -0.99234 D29 3.13811 -0.00017 0.00000 0.01808 0.01812 -3.12695 D30 1.12073 0.00034 0.00000 0.02777 0.02780 1.14854 D31 1.09560 0.00029 0.00000 0.02832 0.02844 1.12403 D32 -1.02205 0.00005 0.00000 0.01142 0.01146 -1.01058 D33 -3.03943 0.00055 0.00000 0.02111 0.02114 -3.01828 D34 1.05242 -0.00138 0.00000 0.01414 0.01413 1.06655 D35 -1.92361 -0.00062 0.00000 0.04421 0.04421 -1.87940 D36 2.93896 -0.00047 0.00000 0.02998 0.03000 2.96895 D37 -0.03707 0.00028 0.00000 0.06005 0.06007 0.02300 D38 -0.61469 0.00061 0.00000 0.04014 0.04014 -0.57455 D39 2.69246 0.00136 0.00000 0.07020 0.07022 2.76268 D40 0.03713 -0.00013 0.00000 -0.04303 -0.04305 -0.00592 D41 3.01509 -0.00086 0.00000 -0.07251 -0.07250 2.94259 D42 -2.91679 0.00017 0.00000 -0.06290 -0.06289 -2.97968 D43 0.06117 -0.00056 0.00000 -0.09239 -0.09234 -0.03117 Item Value Threshold Converged? Maximum Force 0.012670 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.116009 0.001800 NO RMS Displacement 0.034807 0.001200 NO Predicted change in Energy=-7.395680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012606 -0.377534 0.016013 2 6 0 2.104518 -0.325953 0.048839 3 6 0 1.071825 2.307988 0.000961 4 6 0 -0.523819 0.911193 0.086170 5 1 0 -0.013341 -0.913713 -0.944545 6 1 0 -0.011075 -1.017503 0.910314 7 1 0 -0.968293 1.384999 -0.801076 8 1 0 -0.869641 1.311650 1.050137 9 1 0 0.538212 3.266039 0.058881 10 1 0 2.348868 -1.391502 0.161875 11 6 0 2.308809 0.544290 1.107264 12 1 0 2.741915 0.167460 2.047550 13 6 0 1.795740 1.845280 1.085832 14 1 0 1.817519 2.431986 2.017980 15 1 0 2.085127 0.032665 -0.991590 16 1 0 1.297941 1.964823 -1.020105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118007 0.000000 3 C 2.896247 2.829557 0.000000 4 C 1.388193 2.905182 2.122352 0.000000 5 H 1.100073 2.411971 3.528587 2.157138 0.000000 6 H 1.099699 2.386653 3.613653 2.159164 1.857762 7 H 2.165062 3.618270 2.378498 1.099661 2.493310 8 H 2.158069 3.539769 2.421312 1.099632 3.108738 9 H 3.685222 3.918650 1.098162 2.583400 4.333752 10 H 2.574096 1.099036 3.917009 3.682455 2.651882 11 C 2.725722 1.385395 2.421707 3.033321 3.424628 12 H 3.465768 2.155128 3.399939 3.881388 4.208682 13 C 3.058681 2.425891 1.383870 2.692991 3.873919 14 H 3.905206 3.400898 2.154020 3.395080 4.829317 15 H 2.363051 1.100670 2.681238 2.956346 2.302480 16 H 2.877101 2.653462 1.100666 2.377560 3.164038 6 7 8 9 10 6 H 0.000000 7 H 3.101151 0.000000 8 H 2.486290 1.855290 0.000000 9 H 4.401748 2.558787 2.604664 0.000000 10 H 2.503870 4.431681 4.295910 4.998177 0.000000 11 C 2.803542 3.884321 3.270267 3.412043 2.154683 12 H 3.205682 4.833499 3.917568 4.290956 2.478028 13 C 3.389825 3.378189 2.718509 2.157443 3.411217 14 H 4.058282 4.099269 3.068013 2.484017 4.283284 15 H 3.018965 3.344919 3.812494 3.735123 1.851565 16 H 3.786067 2.349465 3.067727 1.853257 3.710316 11 12 13 14 15 11 C 0.000000 12 H 1.101689 0.000000 13 C 1.398668 2.152958 0.000000 14 H 2.152711 2.446111 1.101634 0.000000 15 H 2.171861 3.112220 2.772183 3.858221 0.000000 16 H 2.750539 3.837458 2.167271 3.117397 2.086555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.484200 -0.655551 -0.218458 2 6 0 -0.352707 -1.431355 0.495584 3 6 0 -0.414411 1.397237 0.536252 4 6 0 1.424125 0.729625 -0.287433 5 1 0 2.039084 -1.137966 0.599796 6 1 0 1.382251 -1.256238 -1.133946 7 1 0 1.961843 1.349320 0.444749 8 1 0 1.213058 1.221669 -1.247920 9 1 0 -0.330231 2.486616 0.426129 10 1 0 -0.214804 -2.509339 0.331837 11 6 0 -1.239582 -0.721444 -0.297385 12 1 0 -1.822774 -1.248000 -1.069618 13 6 0 -1.268339 0.676826 -0.280394 14 1 0 -1.848987 1.197943 -1.058136 15 1 0 -0.078357 -1.081216 1.502366 16 1 0 -0.100804 1.005176 1.515745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3636064 3.8573966 2.4551311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1478655913 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111916941866 A.U. after 13 cycles Convg = 0.9806D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736777 0.004947569 0.000714980 2 6 -0.000420724 0.002097067 0.002113198 3 6 0.000146907 -0.002265411 0.002114783 4 6 0.002954699 -0.003601705 -0.000349620 5 1 0.000100270 0.000103828 0.000114738 6 1 0.000133444 0.000385143 0.000104618 7 1 0.000346929 -0.000677247 -0.000573409 8 1 -0.000196605 -0.000376956 -0.000057426 9 1 -0.000189424 -0.000004135 0.000352921 10 1 0.000149911 0.000128593 0.000021447 11 6 -0.000844683 -0.000016682 -0.002443221 12 1 -0.000595891 -0.000287472 0.000013358 13 6 -0.000879083 -0.001834999 -0.001691200 14 1 0.000931816 0.000518404 -0.000419313 15 1 -0.000002561 0.000281502 0.000157701 16 1 0.000101772 0.000602501 -0.000173556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004947569 RMS 0.001338077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005880436 RMS 0.000847976 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 11 17 22 27 28 29 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10701 0.00108 0.00906 0.01146 0.01225 Eigenvalues --- 0.01624 0.01768 0.02149 0.02793 0.02918 Eigenvalues --- 0.03103 0.03508 0.03931 0.04336 0.04622 Eigenvalues --- 0.04978 0.05287 0.05474 0.06302 0.06529 Eigenvalues --- 0.06781 0.07380 0.08133 0.09003 0.09207 Eigenvalues --- 0.10404 0.15752 0.19001 0.25843 0.28625 Eigenvalues --- 0.30835 0.32074 0.32173 0.33623 0.39412 Eigenvalues --- 0.39734 0.39830 0.40293 0.45086 0.54670 Eigenvalues --- 0.58257 0.63498 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D23 1 0.63172 0.53180 -0.18512 0.17201 -0.16919 D24 R15 R2 D38 D39 1 -0.15881 0.15336 -0.13995 0.13153 0.11643 RFO step: Lambda0=9.296787995D-07 Lambda=-5.56919306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04707059 RMS(Int)= 0.00122285 Iteration 2 RMS(Cart)= 0.00152513 RMS(Int)= 0.00040194 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00040194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00245 -0.00076 0.00000 0.00604 0.00592 4.00838 R2 2.62330 -0.00588 0.00000 -0.01309 -0.01336 2.60994 R3 2.07884 -0.00015 0.00000 0.00013 0.00013 2.07897 R4 2.07813 -0.00014 0.00000 0.00078 0.00078 2.07891 R5 2.07688 -0.00009 0.00000 -0.00064 -0.00064 2.07624 R6 2.61802 -0.00357 0.00000 -0.01070 -0.01055 2.60747 R7 2.07996 -0.00006 0.00000 0.00044 0.00044 2.08041 R8 4.01066 -0.00113 0.00000 -0.00743 -0.00749 4.00318 R9 2.07522 0.00011 0.00000 0.00099 0.00099 2.07622 R10 2.61514 -0.00240 0.00000 -0.00603 -0.00591 2.60923 R11 2.07996 -0.00001 0.00000 0.00072 0.00072 2.08068 R12 2.07806 0.00003 0.00000 0.00087 0.00087 2.07892 R13 2.07800 -0.00013 0.00000 0.00031 0.00031 2.07831 R14 2.08189 -0.00012 0.00000 0.00001 0.00001 2.08190 R15 2.64310 -0.00244 0.00000 -0.00295 -0.00268 2.64042 R16 2.08179 -0.00006 0.00000 0.00020 0.00020 2.08199 A1 1.92273 0.00017 0.00000 -0.00208 -0.00400 1.91873 A2 1.59687 -0.00018 0.00000 -0.01826 -0.01742 1.57945 A3 1.57097 -0.00004 0.00000 0.00734 0.00814 1.57911 A4 2.09020 -0.00010 0.00000 0.00842 0.00851 2.09871 A5 2.09401 0.00000 0.00000 -0.00098 -0.00089 2.09312 A6 2.01135 0.00012 0.00000 -0.00205 -0.00213 2.00922 A7 1.77238 0.00006 0.00000 0.00332 0.00389 1.77627 A8 1.74623 0.00016 0.00000 -0.01766 -0.01845 1.72779 A9 1.54647 -0.00004 0.00000 0.00924 0.00920 1.55567 A10 2.09169 -0.00020 0.00000 0.00405 0.00418 2.09587 A11 2.00097 0.00013 0.00000 0.00351 0.00345 2.00442 A12 2.11777 0.00001 0.00000 -0.00519 -0.00518 2.11260 A13 1.77902 -0.00004 0.00000 -0.00250 -0.00198 1.77704 A14 1.71304 0.00028 0.00000 0.01940 0.01854 1.73158 A15 1.55730 -0.00001 0.00000 -0.00669 -0.00662 1.55068 A16 2.09964 -0.00007 0.00000 -0.00145 -0.00132 2.09832 A17 2.00507 -0.00003 0.00000 -0.00394 -0.00401 2.00106 A18 2.11243 0.00001 0.00000 0.00102 0.00100 2.11342 A19 1.90931 -0.00010 0.00000 0.00961 0.00774 1.91704 A20 2.10373 -0.00032 0.00000 -0.00608 -0.00607 2.09766 A21 2.09231 -0.00017 0.00000 -0.00294 -0.00282 2.08949 A22 1.55872 0.00021 0.00000 0.01799 0.01878 1.57750 A23 1.60276 0.00022 0.00000 -0.01840 -0.01761 1.58516 A24 2.00785 0.00039 0.00000 0.00545 0.00546 2.01330 A25 2.08883 -0.00010 0.00000 -0.00072 -0.00060 2.08823 A26 2.11588 -0.00014 0.00000 -0.00074 -0.00098 2.11490 A27 2.06627 0.00022 0.00000 0.00051 0.00057 2.06684 A28 2.11170 -0.00020 0.00000 0.00099 0.00069 2.11239 A29 2.08932 0.00004 0.00000 0.00012 0.00020 2.08952 A30 2.06595 0.00019 0.00000 0.00179 0.00184 2.06779 D1 2.98002 0.00011 0.00000 0.08923 0.08917 3.06920 D2 0.82437 0.00025 0.00000 0.09010 0.08997 0.91434 D3 -1.29804 0.00024 0.00000 0.09503 0.09501 -1.20303 D4 -1.16367 -0.00003 0.00000 0.08965 0.08973 -1.07394 D5 2.96385 0.00011 0.00000 0.09053 0.09053 3.05438 D6 0.84145 0.00010 0.00000 0.09545 0.09556 0.93701 D7 0.84785 0.00009 0.00000 0.08759 0.08755 0.93539 D8 -1.30781 0.00023 0.00000 0.08846 0.08834 -1.21947 D9 2.85297 0.00022 0.00000 0.09339 0.09338 2.94635 D10 0.09559 -0.00012 0.00000 -0.10225 -0.10224 -0.00665 D11 1.86041 -0.00007 0.00000 -0.07612 -0.07637 1.78403 D12 -1.71898 -0.00025 0.00000 -0.08412 -0.08389 -1.80287 D13 -1.71959 0.00005 0.00000 -0.08214 -0.08187 -1.80146 D14 0.04523 0.00009 0.00000 -0.05601 -0.05601 -0.01078 D15 2.74903 -0.00008 0.00000 -0.06401 -0.06353 2.68550 D16 1.88005 -0.00005 0.00000 -0.09490 -0.09512 1.78493 D17 -2.63832 -0.00001 0.00000 -0.06877 -0.06926 -2.70758 D18 0.06548 -0.00018 0.00000 -0.07677 -0.07678 -0.01130 D19 1.94342 -0.00009 0.00000 -0.02601 -0.02568 1.91773 D20 -1.02820 0.00005 0.00000 -0.01950 -0.01893 -1.04713 D21 0.02981 -0.00018 0.00000 -0.01976 -0.01964 0.01017 D22 -2.94181 -0.00005 0.00000 -0.01326 -0.01289 -2.95470 D23 -2.68987 -0.00003 0.00000 -0.02719 -0.02731 -2.71718 D24 0.62169 0.00010 0.00000 -0.02069 -0.02055 0.60114 D25 3.13625 0.00013 0.00000 0.08350 0.08361 -3.06333 D26 1.00164 0.00041 0.00000 0.08071 0.08057 1.08221 D27 -1.00606 0.00001 0.00000 0.07475 0.07480 -0.93126 D28 -0.99234 0.00014 0.00000 0.08792 0.08811 -0.90423 D29 -3.12695 0.00042 0.00000 0.08513 0.08508 -3.04188 D30 1.14854 0.00003 0.00000 0.07917 0.07930 1.22784 D31 1.12403 0.00017 0.00000 0.08927 0.08936 1.21339 D32 -1.01058 0.00045 0.00000 0.08648 0.08633 -0.92426 D33 -3.01828 0.00005 0.00000 0.08052 0.08055 -2.93773 D34 1.06655 -0.00018 0.00000 -0.01653 -0.01705 1.04950 D35 -1.87940 -0.00038 0.00000 -0.03406 -0.03430 -1.91370 D36 2.96895 -0.00006 0.00000 -0.00712 -0.00749 2.96147 D37 0.02300 -0.00027 0.00000 -0.02466 -0.02474 -0.00174 D38 -0.57455 -0.00034 0.00000 -0.02071 -0.02081 -0.59536 D39 2.76268 -0.00054 0.00000 -0.03824 -0.03806 2.72461 D40 -0.00592 0.00017 0.00000 0.00424 0.00430 -0.00162 D41 2.94259 0.00036 0.00000 0.02137 0.02117 2.96375 D42 -2.97968 0.00034 0.00000 0.01078 0.01108 -2.96859 D43 -0.03117 0.00052 0.00000 0.02790 0.02795 -0.00322 Item Value Threshold Converged? Maximum Force 0.005880 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.150915 0.001800 NO RMS Displacement 0.047052 0.001200 NO Predicted change in Energy=-3.351205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015891 -0.374961 0.053032 2 6 0 2.104261 -0.316340 0.025423 3 6 0 1.067288 2.309617 0.027341 4 6 0 -0.522611 0.909836 0.047482 5 1 0 -0.020776 -0.976590 -0.868017 6 1 0 0.003136 -0.953409 0.988599 7 1 0 -0.924612 1.341917 -0.880937 8 1 0 -0.915123 1.345149 0.978065 9 1 0 0.528243 3.263542 0.108379 10 1 0 2.359096 -1.381730 0.109944 11 6 0 2.310582 0.531129 1.094586 12 1 0 2.740631 0.135455 2.028518 13 6 0 1.797093 1.830600 1.097100 14 1 0 1.838488 2.409966 2.033289 15 1 0 2.063522 0.069186 -1.004965 16 1 0 1.298374 1.998802 -1.003340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121141 0.000000 3 C 2.894977 2.823290 0.000000 4 C 1.381122 2.899042 2.118389 0.000000 5 H 1.100142 2.397905 3.575571 2.156056 0.000000 6 H 1.100114 2.397559 3.564236 2.152624 1.856915 7 H 2.155398 3.570067 2.393549 1.100119 2.488486 8 H 2.150136 3.575578 2.400840 1.099795 3.098120 9 H 3.679381 3.912323 1.098686 2.578359 4.385600 10 H 2.580191 1.098699 3.911730 3.682310 2.604676 11 C 2.705237 1.379813 2.418225 3.044146 3.400038 12 H 3.429502 2.149762 3.395845 3.895243 4.153545 13 C 3.039981 2.419131 1.380744 2.707495 3.879001 14 H 3.887924 3.396308 2.151429 3.430540 4.831480 15 H 2.374991 1.100904 2.660388 2.915891 2.335959 16 H 2.911694 2.658513 1.101050 2.367712 3.257519 6 7 8 9 10 6 H 0.000000 7 H 3.102323 0.000000 8 H 2.475213 1.859030 0.000000 9 H 4.339724 2.604261 2.553408 0.000000 10 H 2.550695 4.379821 4.348565 4.993053 0.000000 11 C 2.745796 3.876409 3.328871 3.408140 2.151953 12 H 3.124250 4.832648 3.991410 4.285618 2.475550 13 C 3.313723 3.399870 2.757889 2.154269 3.407255 14 H 3.971421 4.155498 3.135236 2.480043 4.283369 15 H 3.043878 3.250257 3.799055 3.714906 1.853522 16 H 3.789593 2.321238 3.041842 1.851645 3.713829 11 12 13 14 15 11 C 0.000000 12 H 1.101693 0.000000 13 C 1.397248 2.152050 0.000000 14 H 2.152688 2.446893 1.101739 0.000000 15 H 2.163919 3.108841 2.755402 3.841989 0.000000 16 H 2.753166 3.839835 2.165377 3.111574 2.075782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.442351 -0.712399 -0.254232 2 6 0 -0.408509 -1.405753 0.515713 3 6 0 -0.362144 1.417155 0.513681 4 6 0 1.466905 0.668494 -0.248986 5 1 0 1.986057 -1.279260 0.516070 6 1 0 1.264672 -1.254602 -1.194815 7 1 0 2.022260 1.208912 0.531906 8 1 0 1.319004 1.220008 -1.188937 9 1 0 -0.234235 2.500399 0.382030 10 1 0 -0.315037 -2.491999 0.379799 11 6 0 -1.262465 -0.679028 -0.288347 12 1 0 -1.856087 -1.195241 -1.059623 13 6 0 -1.239812 0.718034 -0.290921 14 1 0 -1.813651 1.251276 -1.065641 15 1 0 -0.113836 -1.036984 1.510281 16 1 0 -0.077104 1.038471 1.507492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815934 3.8647747 2.4615651 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2707856470 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111691114273 A.U. after 14 cycles Convg = 0.3963D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035420 -0.001982025 0.000145670 2 6 0.000459835 -0.000890262 -0.001648495 3 6 0.000061492 0.000870539 -0.001029738 4 6 -0.001077613 0.000741841 0.000259572 5 1 0.000489817 0.000366185 -0.000169442 6 1 -0.000245676 -0.000054451 -0.000124725 7 1 0.000084103 -0.000024361 -0.000000858 8 1 -0.000044404 0.000482650 -0.000110814 9 1 -0.000185111 -0.000056172 0.000274394 10 1 -0.000116759 -0.000116805 -0.000065939 11 6 0.000995952 0.000111352 0.001845421 12 1 -0.000031496 -0.000010521 0.000253956 13 6 0.000095627 0.000873844 0.000639716 14 1 0.000098029 0.000012487 0.000018193 15 1 -0.000368680 -0.000550475 -0.000178064 16 1 -0.000179696 0.000226172 -0.000108847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982025 RMS 0.000618932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002428297 RMS 0.000415584 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 16 23 26 27 28 29 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09922 0.00149 0.00904 0.01107 0.01237 Eigenvalues --- 0.01677 0.01878 0.02182 0.02826 0.02915 Eigenvalues --- 0.03140 0.03422 0.03933 0.04393 0.04616 Eigenvalues --- 0.04935 0.05295 0.05524 0.06227 0.06474 Eigenvalues --- 0.06728 0.07404 0.08137 0.09016 0.09203 Eigenvalues --- 0.10397 0.15781 0.19208 0.25848 0.28625 Eigenvalues --- 0.30836 0.32083 0.32183 0.33628 0.39436 Eigenvalues --- 0.39736 0.39843 0.40295 0.45213 0.55163 Eigenvalues --- 0.58401 0.63759 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D23 D15 1 -0.64149 -0.52260 0.18867 0.16721 -0.16321 D24 R15 R2 D38 D39 1 0.15282 -0.14914 0.14519 -0.13754 -0.12548 RFO step: Lambda0=1.638619095D-06 Lambda=-7.65518416D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00786376 RMS(Int)= 0.00004362 Iteration 2 RMS(Cart)= 0.00004564 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00838 0.00043 0.00000 -0.00319 -0.00319 4.00519 R2 2.60994 0.00187 0.00000 0.00293 0.00293 2.61287 R3 2.07897 -0.00006 0.00000 0.00014 0.00014 2.07910 R4 2.07891 -0.00008 0.00000 -0.00100 -0.00100 2.07791 R5 2.07624 0.00008 0.00000 0.00040 0.00040 2.07664 R6 2.60747 0.00243 0.00000 0.00381 0.00381 2.61128 R7 2.08041 -0.00001 0.00000 -0.00029 -0.00029 2.08012 R8 4.00318 0.00067 0.00000 0.00150 0.00150 4.00468 R9 2.07622 0.00006 0.00000 0.00046 0.00046 2.07667 R10 2.60923 0.00122 0.00000 0.00170 0.00170 2.61093 R11 2.08068 0.00000 0.00000 -0.00057 -0.00057 2.08011 R12 2.07892 -0.00004 0.00000 0.00033 0.00033 2.07926 R13 2.07831 0.00011 0.00000 -0.00019 -0.00019 2.07812 R14 2.08190 0.00021 0.00000 0.00026 0.00026 2.08216 R15 2.64042 0.00146 0.00000 -0.00009 -0.00010 2.64032 R16 2.08199 0.00003 0.00000 0.00016 0.00016 2.08214 A1 1.91873 0.00006 0.00000 -0.00041 -0.00044 1.91830 A2 1.57945 -0.00031 0.00000 -0.00688 -0.00689 1.57256 A3 1.57911 0.00016 0.00000 0.00790 0.00790 1.58701 A4 2.09871 0.00008 0.00000 -0.00432 -0.00434 2.09437 A5 2.09312 -0.00011 0.00000 0.00165 0.00165 2.09477 A6 2.00922 0.00008 0.00000 0.00267 0.00269 2.01191 A7 1.77627 -0.00005 0.00000 -0.00268 -0.00267 1.77360 A8 1.72779 0.00006 0.00000 0.00676 0.00675 1.73454 A9 1.55567 -0.00034 0.00000 -0.00518 -0.00519 1.55048 A10 2.09587 0.00007 0.00000 -0.00173 -0.00173 2.09414 A11 2.00442 -0.00019 0.00000 -0.00208 -0.00209 2.00232 A12 2.11260 0.00024 0.00000 0.00416 0.00417 2.11677 A13 1.77704 -0.00004 0.00000 -0.00344 -0.00343 1.77361 A14 1.73158 0.00008 0.00000 0.00221 0.00220 1.73377 A15 1.55068 -0.00013 0.00000 0.00065 0.00065 1.55133 A16 2.09832 -0.00006 0.00000 -0.00407 -0.00407 2.09426 A17 2.00106 -0.00001 0.00000 0.00193 0.00193 2.00299 A18 2.11342 0.00010 0.00000 0.00254 0.00254 2.11596 A19 1.91704 0.00018 0.00000 0.00200 0.00199 1.91903 A20 2.09766 -0.00001 0.00000 -0.00336 -0.00336 2.09430 A21 2.08949 0.00018 0.00000 0.00553 0.00553 2.09502 A22 1.57750 -0.00016 0.00000 -0.00343 -0.00343 1.57407 A23 1.58516 -0.00018 0.00000 0.00062 0.00061 1.58576 A24 2.01330 -0.00013 0.00000 -0.00207 -0.00206 2.01124 A25 2.08823 0.00020 0.00000 0.00019 0.00019 2.08842 A26 2.11490 -0.00022 0.00000 -0.00020 -0.00021 2.11469 A27 2.06684 0.00000 0.00000 -0.00032 -0.00032 2.06652 A28 2.11239 0.00014 0.00000 0.00263 0.00262 2.11501 A29 2.08952 0.00000 0.00000 -0.00115 -0.00114 2.08838 A30 2.06779 -0.00015 0.00000 -0.00153 -0.00152 2.06627 D1 3.06920 -0.00001 0.00000 -0.01037 -0.01037 3.05882 D2 0.91434 -0.00009 0.00000 -0.01003 -0.01003 0.90431 D3 -1.20303 -0.00028 0.00000 -0.01388 -0.01387 -1.21690 D4 -1.07394 -0.00004 0.00000 -0.01819 -0.01818 -1.09213 D5 3.05438 -0.00013 0.00000 -0.01785 -0.01784 3.03654 D6 0.93701 -0.00032 0.00000 -0.02169 -0.02168 0.91533 D7 0.93539 0.00003 0.00000 -0.01550 -0.01551 0.91988 D8 -1.21947 -0.00005 0.00000 -0.01516 -0.01517 -1.23464 D9 2.94635 -0.00024 0.00000 -0.01901 -0.01901 2.92734 D10 -0.00665 -0.00006 0.00000 0.00718 0.00719 0.00054 D11 1.78403 -0.00015 0.00000 0.00253 0.00253 1.78656 D12 -1.80287 -0.00005 0.00000 0.00229 0.00229 -1.80058 D13 -1.80146 0.00025 0.00000 0.01833 0.01833 -1.78313 D14 -0.01078 0.00016 0.00000 0.01368 0.01368 0.00290 D15 2.68550 0.00025 0.00000 0.01344 0.01344 2.69894 D16 1.78493 0.00012 0.00000 0.01767 0.01767 1.80260 D17 -2.70758 0.00004 0.00000 0.01301 0.01302 -2.69456 D18 -0.01130 0.00013 0.00000 0.01278 0.01278 0.00148 D19 1.91773 0.00005 0.00000 0.00254 0.00254 1.92028 D20 -1.04713 0.00018 0.00000 0.00475 0.00475 -1.04238 D21 0.01017 0.00004 0.00000 0.00191 0.00191 0.01208 D22 -2.95470 0.00017 0.00000 0.00412 0.00412 -2.95057 D23 -2.71718 -0.00027 0.00000 0.00143 0.00143 -2.71575 D24 0.60114 -0.00013 0.00000 0.00363 0.00364 0.60478 D25 -3.06333 0.00006 0.00000 0.00353 0.00353 -3.05980 D26 1.08221 0.00009 0.00000 0.00820 0.00820 1.09041 D27 -0.93126 0.00022 0.00000 0.01032 0.01032 -0.92094 D28 -0.90423 0.00001 0.00000 -0.00120 -0.00120 -0.90543 D29 -3.04188 0.00005 0.00000 0.00347 0.00347 -3.03841 D30 1.22784 0.00018 0.00000 0.00559 0.00559 1.23343 D31 1.21339 0.00010 0.00000 0.00166 0.00166 1.21505 D32 -0.92426 0.00013 0.00000 0.00633 0.00634 -0.91792 D33 -2.93773 0.00027 0.00000 0.00846 0.00846 -2.92927 D34 1.04950 -0.00020 0.00000 -0.00559 -0.00560 1.04391 D35 -1.91370 -0.00012 0.00000 -0.00513 -0.00513 -1.91883 D36 2.96147 -0.00021 0.00000 -0.00982 -0.00983 2.95164 D37 -0.00174 -0.00014 0.00000 -0.00936 -0.00936 -0.01110 D38 -0.59536 -0.00012 0.00000 -0.00826 -0.00826 -0.60362 D39 2.72461 -0.00004 0.00000 -0.00779 -0.00779 2.71682 D40 -0.00162 -0.00006 0.00000 0.00041 0.00042 -0.00120 D41 2.96375 -0.00012 0.00000 -0.00002 -0.00002 2.96374 D42 -2.96859 0.00005 0.00000 0.00254 0.00255 -2.96604 D43 -0.00322 -0.00001 0.00000 0.00211 0.00212 -0.00110 Item Value Threshold Converged? Maximum Force 0.002428 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.023221 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-3.764484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016061 -0.377798 0.050334 2 6 0 2.102484 -0.319330 0.029598 3 6 0 1.065777 2.311361 0.027333 4 6 0 -0.522640 0.908732 0.049750 5 1 0 -0.010821 -0.967350 -0.878576 6 1 0 -0.008574 -0.965689 0.979535 7 1 0 -0.922994 1.341833 -0.879116 8 1 0 -0.917096 1.345415 0.978750 9 1 0 0.522518 3.262438 0.116567 10 1 0 2.354227 -1.385131 0.120699 11 6 0 2.314722 0.533981 1.095555 12 1 0 2.747209 0.141932 2.030050 13 6 0 1.801789 1.833620 1.094569 14 1 0 1.848627 2.415997 2.028730 15 1 0 2.059610 0.056898 -1.003973 16 1 0 1.292925 2.005258 -1.005308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119453 0.000000 3 C 2.898703 2.827596 0.000000 4 C 1.382672 2.898244 2.119184 0.000000 5 H 1.100215 2.389722 3.567868 2.154862 0.000000 6 H 1.099585 2.403482 3.577706 2.154581 1.858114 7 H 2.154886 3.569137 2.390993 1.100296 2.482818 8 H 2.154828 3.576329 2.402090 1.099695 3.101592 9 H 3.680458 3.915726 1.098927 2.576189 4.377883 10 H 2.576419 1.098911 3.915721 3.680110 2.601258 11 C 2.712264 1.381828 2.420752 3.047092 3.399903 12 H 3.438758 2.151799 3.397721 3.898908 4.159007 13 C 3.047191 2.420697 1.381644 2.711095 3.876118 14 H 3.898256 3.397497 2.151602 3.436731 4.832909 15 H 2.368319 1.100753 2.670936 2.916157 2.313329 16 H 2.916638 2.670229 1.100747 2.368923 3.248417 6 7 8 9 10 6 H 0.000000 7 H 3.100872 0.000000 8 H 2.483267 1.857880 0.000000 9 H 4.347853 2.601848 2.547710 0.000000 10 H 2.548795 4.379057 4.346686 4.995505 0.000000 11 C 2.767702 3.877467 3.334173 3.408062 2.152881 12 H 3.150356 4.834604 3.997591 4.283482 2.476283 13 C 3.335682 3.400254 2.764795 2.152798 3.407927 14 H 3.998225 4.158279 3.146081 2.476165 4.283081 15 H 3.042593 3.250011 3.801611 3.727432 1.852333 16 H 3.802634 2.316539 3.042380 1.852737 3.726794 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397198 2.151918 0.000000 14 H 2.151753 2.445163 1.101823 0.000000 15 H 2.168112 3.112125 2.761719 3.848006 0.000000 16 H 2.760860 3.847119 2.167461 3.111736 2.093779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.456663 -0.690957 -0.252009 2 6 0 -0.383362 -1.413947 0.511978 3 6 0 -0.384186 1.413650 0.512441 4 6 0 1.455703 0.691715 -0.252123 5 1 0 1.999988 -1.240601 0.531037 6 1 0 1.303337 -1.241290 -1.191537 7 1 0 2.000593 1.242216 0.529347 8 1 0 1.300229 1.241975 -1.191469 9 1 0 -0.272783 2.497660 0.370489 10 1 0 -0.271537 -2.497844 0.369617 11 6 0 -1.255369 -0.698849 -0.286575 12 1 0 -1.844070 -1.222959 -1.056490 13 6 0 -1.255163 0.698348 -0.286738 14 1 0 -1.842938 1.222204 -1.057523 15 1 0 -0.088412 -1.047447 1.507136 16 1 0 -0.090124 1.046331 1.507553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782638 3.8575717 2.4543315 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2038827287 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655421585 A.U. after 12 cycles Convg = 0.4557D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099673 -0.000149256 -0.000036333 2 6 0.000072323 -0.000186393 0.000019521 3 6 -0.000155533 0.000172578 -0.000141200 4 6 -0.000221813 0.000229785 -0.000018581 5 1 -0.000083282 -0.000029281 -0.000009920 6 1 0.000077050 0.000007008 0.000031730 7 1 0.000071417 -0.000000380 0.000003347 8 1 0.000018486 -0.000053833 0.000003777 9 1 0.000007576 -0.000015437 -0.000033939 10 1 0.000015407 -0.000002305 -0.000004083 11 6 0.000082224 -0.000296243 -0.000022568 12 1 -0.000019662 -0.000027766 0.000006985 13 6 0.000049093 0.000250867 0.000195068 14 1 0.000000054 0.000035505 0.000017490 15 1 0.000015180 0.000043435 0.000016624 16 1 -0.000028193 0.000021717 -0.000027919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296243 RMS 0.000100077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000426899 RMS 0.000068129 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 16 23 26 27 28 29 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09780 0.00150 0.00994 0.01143 0.01298 Eigenvalues --- 0.01649 0.01906 0.02231 0.02802 0.02915 Eigenvalues --- 0.03130 0.03449 0.03922 0.04332 0.04625 Eigenvalues --- 0.04931 0.05298 0.05530 0.06261 0.06539 Eigenvalues --- 0.06731 0.07414 0.08034 0.09012 0.09217 Eigenvalues --- 0.10393 0.15787 0.19266 0.25851 0.28628 Eigenvalues --- 0.30836 0.32087 0.32185 0.33630 0.39439 Eigenvalues --- 0.39743 0.39839 0.40297 0.45152 0.55361 Eigenvalues --- 0.58499 0.64447 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D23 D15 1 0.64279 0.52180 -0.18890 -0.16855 0.16352 D24 R15 R2 D38 D39 1 -0.15349 0.14771 -0.14494 0.13437 0.12197 RFO step: Lambda0=2.294537981D-08 Lambda=-1.68134128D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082824 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00519 0.00004 0.00000 -0.00171 -0.00171 4.00348 R2 2.61287 0.00026 0.00000 0.00060 0.00060 2.61347 R3 2.07910 0.00002 0.00000 0.00005 0.00005 2.07916 R4 2.07791 0.00002 0.00000 0.00012 0.00012 2.07803 R5 2.07664 0.00001 0.00000 -0.00005 -0.00005 2.07659 R6 2.61128 0.00004 0.00000 0.00024 0.00024 2.61152 R7 2.08012 0.00000 0.00000 0.00005 0.00005 2.08017 R8 4.00468 0.00003 0.00000 0.00035 0.00035 4.00503 R9 2.07667 -0.00002 0.00000 -0.00011 -0.00011 2.07656 R10 2.61093 0.00029 0.00000 0.00067 0.00067 2.61160 R11 2.08011 0.00001 0.00000 0.00003 0.00003 2.08014 R12 2.07926 -0.00003 0.00000 -0.00021 -0.00021 2.07905 R13 2.07812 -0.00002 0.00000 -0.00020 -0.00020 2.07792 R14 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R15 2.64032 0.00043 0.00000 0.00061 0.00061 2.64093 R16 2.08214 0.00003 0.00000 0.00003 0.00003 2.08218 A1 1.91830 0.00009 0.00000 0.00058 0.00058 1.91888 A2 1.57256 0.00002 0.00000 0.00160 0.00160 1.57416 A3 1.58701 -0.00009 0.00000 -0.00095 -0.00095 1.58605 A4 2.09437 -0.00002 0.00000 -0.00032 -0.00032 2.09405 A5 2.09477 0.00001 0.00000 -0.00018 -0.00018 2.09459 A6 2.01191 0.00001 0.00000 -0.00002 -0.00002 2.01189 A7 1.77360 0.00005 0.00000 0.00039 0.00039 1.77399 A8 1.73454 -0.00008 0.00000 -0.00049 -0.00050 1.73405 A9 1.55048 0.00003 0.00000 0.00076 0.00076 1.55124 A10 2.09414 0.00003 0.00000 0.00011 0.00011 2.09426 A11 2.00232 0.00001 0.00000 0.00039 0.00039 2.00271 A12 2.11677 -0.00003 0.00000 -0.00075 -0.00075 2.11601 A13 1.77361 0.00004 0.00000 0.00023 0.00023 1.77384 A14 1.73377 -0.00008 0.00000 -0.00019 -0.00019 1.73359 A15 1.55133 0.00001 0.00000 -0.00029 -0.00029 1.55104 A16 2.09426 0.00002 0.00000 0.00013 0.00013 2.09439 A17 2.00299 -0.00003 0.00000 -0.00023 -0.00023 2.00276 A18 2.11596 0.00002 0.00000 0.00019 0.00019 2.11615 A19 1.91903 0.00003 0.00000 -0.00023 -0.00023 1.91880 A20 2.09430 0.00001 0.00000 -0.00021 -0.00021 2.09409 A21 2.09502 -0.00004 0.00000 -0.00026 -0.00026 2.09476 A22 1.57407 -0.00003 0.00000 -0.00048 -0.00048 1.57359 A23 1.58576 0.00000 0.00000 -0.00008 -0.00008 1.58568 A24 2.01124 0.00003 0.00000 0.00088 0.00088 2.01212 A25 2.08842 -0.00005 0.00000 -0.00027 -0.00027 2.08816 A26 2.11469 0.00006 0.00000 0.00028 0.00028 2.11498 A27 2.06652 -0.00001 0.00000 -0.00008 -0.00008 2.06644 A28 2.11501 0.00000 0.00000 -0.00011 -0.00011 2.11489 A29 2.08838 -0.00002 0.00000 -0.00013 -0.00013 2.08825 A30 2.06627 0.00002 0.00000 0.00014 0.00014 2.06641 D1 3.05882 -0.00001 0.00000 0.00076 0.00076 3.05958 D2 0.90431 -0.00002 0.00000 0.00068 0.00068 0.90499 D3 -1.21690 0.00001 0.00000 0.00135 0.00135 -1.21555 D4 -1.09213 0.00000 0.00000 0.00123 0.00123 -1.09090 D5 3.03654 -0.00002 0.00000 0.00115 0.00116 3.03770 D6 0.91533 0.00002 0.00000 0.00182 0.00182 0.91716 D7 0.91988 0.00000 0.00000 0.00123 0.00123 0.92111 D8 -1.23464 -0.00001 0.00000 0.00115 0.00115 -1.23348 D9 2.92734 0.00002 0.00000 0.00182 0.00182 2.92916 D10 0.00054 0.00003 0.00000 -0.00071 -0.00071 -0.00016 D11 1.78656 0.00002 0.00000 -0.00157 -0.00157 1.78499 D12 -1.80058 0.00003 0.00000 -0.00031 -0.00031 -1.80089 D13 -1.78313 -0.00004 0.00000 -0.00295 -0.00295 -1.78607 D14 0.00290 -0.00006 0.00000 -0.00381 -0.00381 -0.00091 D15 2.69894 -0.00004 0.00000 -0.00255 -0.00255 2.69639 D16 1.80260 -0.00002 0.00000 -0.00161 -0.00161 1.80100 D17 -2.69456 -0.00003 0.00000 -0.00247 -0.00247 -2.69703 D18 0.00148 -0.00002 0.00000 -0.00121 -0.00121 0.00027 D19 1.92028 0.00001 0.00000 -0.00105 -0.00105 1.91923 D20 -1.04238 0.00002 0.00000 -0.00062 -0.00062 -1.04299 D21 0.01208 0.00000 0.00000 -0.00123 -0.00123 0.01085 D22 -2.95057 0.00001 0.00000 -0.00080 -0.00080 -2.95137 D23 -2.71575 0.00000 0.00000 -0.00061 -0.00061 -2.71636 D24 0.60478 0.00000 0.00000 -0.00018 -0.00018 0.60461 D25 -3.05980 0.00000 0.00000 0.00050 0.00050 -3.05930 D26 1.09041 0.00000 0.00000 0.00099 0.00099 1.09140 D27 -0.92094 -0.00003 0.00000 0.00012 0.00012 -0.92082 D28 -0.90543 0.00001 0.00000 0.00065 0.00065 -0.90478 D29 -3.03841 0.00001 0.00000 0.00114 0.00114 -3.03727 D30 1.23343 -0.00002 0.00000 0.00027 0.00027 1.23370 D31 1.21505 0.00003 0.00000 0.00078 0.00078 1.21583 D32 -0.91792 0.00002 0.00000 0.00127 0.00127 -0.91665 D33 -2.92927 0.00000 0.00000 0.00040 0.00040 -2.92887 D34 1.04391 -0.00004 0.00000 -0.00062 -0.00062 1.04329 D35 -1.91883 -0.00001 0.00000 0.00006 0.00006 -1.91877 D36 2.95164 -0.00003 0.00000 -0.00042 -0.00042 2.95122 D37 -0.01110 -0.00001 0.00000 0.00026 0.00026 -0.01084 D38 -0.60362 0.00000 0.00000 -0.00020 -0.00020 -0.60382 D39 2.71682 0.00002 0.00000 0.00048 0.00048 2.71730 D40 -0.00120 0.00004 0.00000 0.00062 0.00062 -0.00059 D41 2.96374 0.00001 0.00000 -0.00008 -0.00008 2.96366 D42 -2.96604 0.00004 0.00000 0.00106 0.00106 -2.96498 D43 -0.00110 0.00002 0.00000 0.00037 0.00037 -0.00073 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.003672 0.001800 NO RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-8.291709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015354 -0.377797 0.050627 2 6 0 2.102290 -0.319661 0.029239 3 6 0 1.065646 2.311885 0.027310 4 6 0 -0.522621 0.908800 0.049529 5 1 0 -0.012215 -0.968336 -0.877697 6 1 0 -0.006631 -0.964777 0.980469 7 1 0 -0.922000 1.341535 -0.879795 8 1 0 -0.917162 1.345396 0.978407 9 1 0 0.522434 3.262915 0.116625 10 1 0 2.354312 -1.385399 0.119999 11 6 0 2.314334 0.533581 1.095454 12 1 0 2.745915 0.140969 2.030147 13 6 0 1.801852 1.833743 1.094693 14 1 0 1.848476 2.415906 2.029020 15 1 0 2.059966 0.057462 -1.004057 16 1 0 1.292457 2.005945 -1.005471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119371 0.000000 5 H 1.100242 2.390491 3.569408 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390639 1.100185 2.482583 8 H 2.154862 3.576371 2.402128 1.099588 3.101195 9 H 3.680809 3.916431 1.098870 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046812 3.400281 12 H 3.436891 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382001 2.711284 3.877217 14 H 3.897779 3.398069 2.151856 3.436838 4.833660 15 H 2.368283 1.100779 2.671107 2.916261 2.315635 16 H 2.916837 2.671122 1.100762 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858213 0.000000 9 H 4.347357 2.602104 2.547938 0.000000 10 H 2.547819 4.378354 4.347028 4.996260 0.000000 11 C 2.764991 3.876630 3.333964 3.408560 2.153042 12 H 3.146586 4.833500 3.996865 4.283921 2.476251 13 C 3.333973 3.400036 2.764968 2.153151 3.408536 14 H 3.996235 4.158247 3.146194 2.476503 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445554 1.101841 0.000000 15 H 2.167796 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167908 3.112131 2.094196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587570 2.4543926 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014545364 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654698043 A.U. after 11 cycles Convg = 0.2344D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050594 -0.000024765 0.000007696 2 6 -0.000045977 0.000024371 0.000001566 3 6 -0.000018985 -0.000107409 0.000103235 4 6 0.000103753 0.000062317 -0.000023190 5 1 -0.000007013 -0.000000201 0.000003432 6 1 -0.000019638 0.000006715 0.000002439 7 1 -0.000040866 0.000000636 -0.000012224 8 1 -0.000018787 -0.000009192 0.000020690 9 1 0.000006740 0.000006548 -0.000000837 10 1 0.000001494 -0.000003696 -0.000005070 11 6 -0.000058751 0.000105373 0.000015940 12 1 0.000001516 0.000009594 -0.000006462 13 6 -0.000024862 -0.000094301 -0.000086346 14 1 0.000024674 0.000008889 -0.000021251 15 1 0.000025388 -0.000007723 -0.000004472 16 1 0.000020722 0.000022844 0.000004855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107409 RMS 0.000041268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126780 RMS 0.000021641 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 16 23 26 27 28 29 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09973 0.00069 0.01071 0.01167 0.01352 Eigenvalues --- 0.01661 0.01880 0.02271 0.02812 0.02919 Eigenvalues --- 0.03133 0.03448 0.03923 0.04347 0.04620 Eigenvalues --- 0.04935 0.05298 0.05561 0.06269 0.06520 Eigenvalues --- 0.06736 0.07422 0.08042 0.09009 0.09236 Eigenvalues --- 0.10397 0.15801 0.19246 0.25853 0.28640 Eigenvalues --- 0.30836 0.32094 0.32186 0.33635 0.39450 Eigenvalues --- 0.39745 0.39840 0.40298 0.45167 0.55842 Eigenvalues --- 0.58562 0.64793 Eigenvectors required to have negative eigenvalues: R8 R1 D15 D17 D23 1 -0.63251 -0.53695 -0.18443 0.16330 0.15891 D24 R15 R2 D38 D39 1 0.15102 -0.14794 0.14690 -0.13612 -0.11762 RFO step: Lambda0=7.782561367D-08 Lambda=-1.73464093D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043658 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00348 -0.00003 0.00000 0.00138 0.00138 4.00486 R2 2.61347 0.00001 0.00000 -0.00019 -0.00019 2.61327 R3 2.07916 0.00000 0.00000 -0.00004 -0.00004 2.07911 R4 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R6 2.61152 -0.00001 0.00000 -0.00020 -0.00020 2.61132 R7 2.08017 0.00000 0.00000 -0.00001 -0.00001 2.08016 R8 4.00503 -0.00006 0.00000 0.00013 0.00013 4.00516 R9 2.07656 0.00000 0.00000 0.00004 0.00004 2.07661 R10 2.61160 -0.00011 0.00000 -0.00034 -0.00034 2.61126 R11 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R12 2.07905 0.00003 0.00000 0.00009 0.00009 2.07914 R13 2.07792 0.00002 0.00000 0.00012 0.00012 2.07804 R14 2.08218 -0.00001 0.00000 -0.00001 -0.00001 2.08217 R15 2.64093 -0.00013 0.00000 -0.00009 -0.00009 2.64084 R16 2.08218 -0.00001 0.00000 -0.00001 -0.00001 2.08217 A1 1.91888 -0.00002 0.00000 -0.00019 -0.00019 1.91869 A2 1.57416 0.00001 0.00000 -0.00041 -0.00041 1.57375 A3 1.58605 0.00002 0.00000 -0.00004 -0.00004 1.58601 A4 2.09405 0.00001 0.00000 0.00023 0.00023 2.09428 A5 2.09459 -0.00001 0.00000 -0.00003 -0.00003 2.09456 A6 2.01189 0.00000 0.00000 0.00007 0.00007 2.01196 A7 1.77399 0.00000 0.00000 -0.00013 -0.00013 1.77386 A8 1.73405 -0.00001 0.00000 -0.00039 -0.00039 1.73365 A9 1.55124 0.00002 0.00000 0.00000 0.00000 1.55124 A10 2.09426 0.00001 0.00000 0.00015 0.00015 2.09441 A11 2.00271 -0.00001 0.00000 -0.00008 -0.00008 2.00263 A12 2.11601 0.00000 0.00000 0.00014 0.00014 2.11616 A13 1.77384 0.00000 0.00000 0.00004 0.00004 1.77388 A14 1.73359 0.00001 0.00000 0.00029 0.00029 1.73388 A15 1.55104 0.00001 0.00000 -0.00008 -0.00008 1.55097 A16 2.09439 0.00000 0.00000 -0.00005 -0.00005 2.09434 A17 2.00276 0.00000 0.00000 -0.00007 -0.00007 2.00270 A18 2.11615 -0.00001 0.00000 0.00001 0.00001 2.11616 A19 1.91880 -0.00001 0.00000 0.00009 0.00009 1.91889 A20 2.09409 0.00001 0.00000 0.00016 0.00016 2.09425 A21 2.09476 -0.00001 0.00000 -0.00017 -0.00017 2.09459 A22 1.57359 0.00002 0.00000 0.00043 0.00043 1.57402 A23 1.58568 0.00001 0.00000 -0.00020 -0.00020 1.58549 A24 2.01212 0.00000 0.00000 -0.00014 -0.00014 2.01198 A25 2.08816 0.00001 0.00000 0.00015 0.00015 2.08830 A26 2.11498 0.00000 0.00000 -0.00003 -0.00003 2.11495 A27 2.06644 -0.00001 0.00000 -0.00010 -0.00010 2.06634 A28 2.11489 0.00003 0.00000 0.00016 0.00016 2.11505 A29 2.08825 -0.00002 0.00000 -0.00004 -0.00004 2.08821 A30 2.06641 -0.00001 0.00000 -0.00002 -0.00002 2.06638 D1 3.05958 -0.00001 0.00000 0.00081 0.00081 3.06039 D2 0.90499 -0.00001 0.00000 0.00083 0.00083 0.90582 D3 -1.21555 -0.00001 0.00000 0.00071 0.00071 -1.21484 D4 -1.09090 0.00000 0.00000 0.00084 0.00084 -1.09006 D5 3.03770 0.00000 0.00000 0.00086 0.00086 3.03856 D6 0.91716 0.00000 0.00000 0.00074 0.00074 0.91790 D7 0.92111 0.00000 0.00000 0.00090 0.00090 0.92201 D8 -1.23348 0.00000 0.00000 0.00092 0.00092 -1.23256 D9 2.92916 0.00000 0.00000 0.00081 0.00081 2.92997 D10 -0.00016 -0.00001 0.00000 -0.00093 -0.00093 -0.00109 D11 1.78499 0.00001 0.00000 -0.00025 -0.00025 1.78475 D12 -1.80089 -0.00001 0.00000 -0.00065 -0.00065 -1.80155 D13 -1.78607 -0.00001 0.00000 -0.00040 -0.00040 -1.78647 D14 -0.00091 0.00001 0.00000 0.00028 0.00028 -0.00063 D15 2.69639 -0.00001 0.00000 -0.00013 -0.00013 2.69626 D16 1.80100 0.00000 0.00000 -0.00112 -0.00112 1.79987 D17 -2.69703 0.00002 0.00000 -0.00044 -0.00044 -2.69748 D18 0.00027 0.00000 0.00000 -0.00085 -0.00085 -0.00059 D19 1.91923 0.00000 0.00000 -0.00025 -0.00025 1.91897 D20 -1.04299 -0.00001 0.00000 -0.00041 -0.00041 -1.04341 D21 0.01085 0.00000 0.00000 0.00011 0.00011 0.01097 D22 -2.95137 -0.00001 0.00000 -0.00005 -0.00005 -2.95141 D23 -2.71636 0.00002 0.00000 -0.00047 -0.00047 -2.71682 D24 0.60461 0.00001 0.00000 -0.00063 -0.00063 0.60398 D25 -3.05930 0.00001 0.00000 0.00081 0.00081 -3.05849 D26 1.09140 0.00000 0.00000 0.00043 0.00043 1.09183 D27 -0.92082 0.00000 0.00000 0.00056 0.00056 -0.92026 D28 -0.90478 0.00001 0.00000 0.00087 0.00087 -0.90391 D29 -3.03727 0.00000 0.00000 0.00049 0.00049 -3.03677 D30 1.23370 0.00000 0.00000 0.00062 0.00062 1.23432 D31 1.21583 0.00001 0.00000 0.00089 0.00089 1.21672 D32 -0.91665 0.00000 0.00000 0.00051 0.00051 -0.91614 D33 -2.92887 -0.00001 0.00000 0.00064 0.00064 -2.92823 D34 1.04329 0.00001 0.00000 -0.00027 -0.00027 1.04301 D35 -1.91877 -0.00001 0.00000 -0.00090 -0.00090 -1.91967 D36 2.95122 0.00001 0.00000 -0.00005 -0.00005 2.95117 D37 -0.01084 0.00000 0.00000 -0.00067 -0.00067 -0.01151 D38 -0.60382 -0.00002 0.00000 -0.00037 -0.00037 -0.60419 D39 2.71730 -0.00003 0.00000 -0.00099 -0.00099 2.71631 D40 -0.00059 0.00001 0.00000 0.00052 0.00052 -0.00007 D41 2.96366 0.00002 0.00000 0.00113 0.00113 2.96479 D42 -2.96498 0.00000 0.00000 0.00033 0.00033 -2.96464 D43 -0.00073 0.00001 0.00000 0.00095 0.00095 0.00022 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-4.781907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,11) 1.382 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,13) 1.382 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1924 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8741 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9804 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.011 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2728 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6421 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.3535 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8795 -DE/DX = 0.0 ! ! A10 A(10,2,11) 119.992 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7469 -DE/DX = 0.0 ! ! A12 A(11,2,15) 121.2386 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6335 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.3271 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8683 -DE/DX = 0.0 ! ! A16 A(9,3,13) 119.9996 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.75 -DE/DX = 0.0 ! ! A18 A(13,3,16) 121.2467 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9391 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9825 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.021 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1599 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2859 -DE/DX = 0.0 ! ! A25 A(2,11,12) 119.6425 -DE/DX = 0.0 ! ! A26 A(2,11,13) 121.1793 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3982 -DE/DX = 0.0 ! ! A28 A(3,13,11) 121.1744 -DE/DX = 0.0 ! ! A29 A(3,13,14) 119.6478 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3964 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.301 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 51.8521 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.646 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.5038 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 174.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5491 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7756 -DE/DX = 0.0 ! ! D8 D(6,1,2,11) -70.6733 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8285 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.2726 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.3343 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0523 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4915 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1894 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5286 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0153 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 109.9637 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -59.7591 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) 0.6218 -DE/DX = 0.0 ! ! D22 D(10,2,11,13) -169.101 -DE/DX = 0.0 ! ! D23 D(15,2,11,12) -155.6357 -DE/DX = 0.0 ! ! D24 D(15,2,11,13) 34.6415 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2851 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5325 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7591 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) -51.8402 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) -174.0226 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) 70.6857 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.662 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.5204 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.8121 -DE/DX = 0.0 ! ! D34 D(4,3,13,11) 59.776 -DE/DX = 0.0 ! ! D35 D(4,3,13,14) -109.9376 -DE/DX = 0.0 ! ! D36 D(9,3,13,11) 169.0926 -DE/DX = 0.0 ! ! D37 D(9,3,13,14) -0.621 -DE/DX = 0.0 ! ! D38 D(16,3,13,11) -34.5965 -DE/DX = 0.0 ! ! D39 D(16,3,13,14) 155.69 -DE/DX = 0.0 ! ! D40 D(2,11,13,3) -0.0336 -DE/DX = 0.0 ! ! D41 D(2,11,13,14) 169.8052 -DE/DX = 0.0 ! ! D42 D(12,11,13,3) -169.8808 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015354 -0.377797 0.050627 2 6 0 2.102290 -0.319661 0.029239 3 6 0 1.065646 2.311885 0.027310 4 6 0 -0.522621 0.908800 0.049529 5 1 0 -0.012215 -0.968336 -0.877697 6 1 0 -0.006631 -0.964777 0.980469 7 1 0 -0.922000 1.341535 -0.879795 8 1 0 -0.917162 1.345396 0.978407 9 1 0 0.522434 3.262915 0.116625 10 1 0 2.354312 -1.385399 0.119999 11 6 0 2.314334 0.533581 1.095454 12 1 0 2.745915 0.140969 2.030147 13 6 0 1.801852 1.833743 1.094693 14 1 0 1.848476 2.415906 2.029020 15 1 0 2.059966 0.057462 -1.004057 16 1 0 1.292457 2.005945 -1.005471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119371 0.000000 5 H 1.100242 2.390491 3.569408 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390639 1.100185 2.482583 8 H 2.154862 3.576371 2.402128 1.099588 3.101195 9 H 3.680809 3.916431 1.098870 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046812 3.400281 12 H 3.436891 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382001 2.711284 3.877217 14 H 3.897779 3.398069 2.151856 3.436838 4.833660 15 H 2.368283 1.100779 2.671107 2.916261 2.315635 16 H 2.916837 2.671122 1.100762 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858213 0.000000 9 H 4.347357 2.602104 2.547938 0.000000 10 H 2.547819 4.378354 4.347028 4.996260 0.000000 11 C 2.764991 3.876630 3.333964 3.408560 2.153042 12 H 3.146586 4.833500 3.996865 4.283921 2.476251 13 C 3.333973 3.400036 2.764968 2.153151 3.408536 14 H 3.996235 4.158247 3.146194 2.476503 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445554 1.101841 0.000000 15 H 2.167796 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167908 3.112131 2.094196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587570 2.4543926 ********************************************************************** 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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken atomic charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5466 Y= 0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014545364D+02 E-N=-2.403708369928D+02 KE=-2.140082921214D+01 1|1|UNPC-CHWS-276|FTS|RAM1|ZDO|C6H10|KM1710|06-Dec-2012|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, -0.0153540147,-0.3777972354,0.0506273814|C,2.1022903474,-0.3196605779, 0.0292385247|C,1.065646318,2.3118854598,0.0273096148|C,-0.5226209356,0 .9088000547,0.0495290954|H,-0.0122151879,-0.9683363324,-0.8776967695|H ,-0.0066307026,-0.9647766563,0.9804688847|H,-0.9220000568,1.3415350109 ,-0.8797951451|H,-0.91716225,1.345395959,0.9784073075|H,0.5224339641,3 .2629151337,0.1166245548|H,2.3543124368,-1.3853987887,0.1199992225|C,2 .3143342154,0.533580593,1.0954536054|H,2.7459147427,0.1409693508,2.030 1471991|C,1.8018522676,1.8337434708,1.0946930093|H,1.8484759358,2.4159 063022,2.0290197987|H,2.0599661921,0.0574623137,-1.0040574473|H,1.2924 570477,2.0059450421,-1.0054706461||Version=EM64W-G09RevC.01|State=1-A| HF=0.1116547|RMSD=2.344e-009|RMSF=4.127e-005|Dipole=-0.1682546,-0.0664 679,-0.1264574|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 16:08:46 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0153540147,-0.3777972354,0.0506273814 C,0,2.1022903474,-0.3196605779,0.0292385247 C,0,1.065646318,2.3118854598,0.0273096148 C,0,-0.5226209356,0.9088000547,0.0495290954 H,0,-0.0122151879,-0.9683363324,-0.8776967695 H,0,-0.0066307026,-0.9647766563,0.9804688847 H,0,-0.9220000568,1.3415350109,-0.8797951451 H,0,-0.91716225,1.345395959,0.9784073075 H,0,0.5224339641,3.2629151337,0.1166245548 H,0,2.3543124368,-1.3853987887,0.1199992225 C,0,2.3143342154,0.533580593,1.0954536054 H,0,2.7459147427,0.1409693508,2.0301471991 C,0,1.8018522676,1.8337434708,1.0946930093 H,0,1.8484759358,2.4159063022,2.0290197987 H,0,2.0599661921,0.0574623137,-1.0040574473 H,0,1.2924570477,2.0059450421,-1.0054706461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0996 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.382 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.382 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3975 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9437 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.1924 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 90.8741 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9804 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.011 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 115.2728 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 101.6421 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 99.3535 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 88.8795 calculate D2E/DX2 analytically ! ! A10 A(10,2,11) 119.992 calculate D2E/DX2 analytically ! ! A11 A(10,2,15) 114.7469 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 121.2386 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 101.6335 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 99.3271 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 88.8683 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 119.9996 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.75 calculate D2E/DX2 analytically ! ! A18 A(13,3,16) 121.2467 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.9391 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9825 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.021 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 90.1599 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 90.853 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 115.2859 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 119.6425 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 121.1793 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.3982 calculate D2E/DX2 analytically ! ! A28 A(3,13,11) 121.1744 calculate D2E/DX2 analytically ! ! A29 A(3,13,14) 119.6478 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.3964 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.301 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 51.8521 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -69.646 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -62.5038 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 174.0473 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 52.5491 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 52.7756 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,11) -70.6733 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,15) 167.8285 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0094 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 102.2726 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -103.1836 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -102.3343 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0523 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 154.4915 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 103.1894 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.5286 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0153 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 109.9637 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -59.7591 calculate D2E/DX2 analytically ! ! D21 D(10,2,11,12) 0.6218 calculate D2E/DX2 analytically ! ! D22 D(10,2,11,13) -169.101 calculate D2E/DX2 analytically ! ! D23 D(15,2,11,12) -155.6357 calculate D2E/DX2 analytically ! ! D24 D(15,2,11,13) 34.6415 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -175.2851 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 62.5325 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) -52.7591 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,1) -51.8402 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,7) -174.0226 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,8) 70.6857 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,1) 69.662 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,7) -52.5204 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,8) -167.8121 calculate D2E/DX2 analytically ! ! D34 D(4,3,13,11) 59.776 calculate D2E/DX2 analytically ! ! D35 D(4,3,13,14) -109.9376 calculate D2E/DX2 analytically ! ! D36 D(9,3,13,11) 169.0926 calculate D2E/DX2 analytically ! ! D37 D(9,3,13,14) -0.621 calculate D2E/DX2 analytically ! ! D38 D(16,3,13,11) -34.5965 calculate D2E/DX2 analytically ! ! D39 D(16,3,13,14) 155.69 calculate D2E/DX2 analytically ! ! D40 D(2,11,13,3) -0.0336 calculate D2E/DX2 analytically ! ! D41 D(2,11,13,14) 169.8052 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,3) -169.8808 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) -0.042 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015354 -0.377797 0.050627 2 6 0 2.102290 -0.319661 0.029239 3 6 0 1.065646 2.311885 0.027310 4 6 0 -0.522621 0.908800 0.049529 5 1 0 -0.012215 -0.968336 -0.877697 6 1 0 -0.006631 -0.964777 0.980469 7 1 0 -0.922000 1.341535 -0.879795 8 1 0 -0.917162 1.345396 0.978407 9 1 0 0.522434 3.262915 0.116625 10 1 0 2.354312 -1.385399 0.119999 11 6 0 2.314334 0.533581 1.095454 12 1 0 2.745915 0.140969 2.030147 13 6 0 1.801852 1.833743 1.094693 14 1 0 1.848476 2.415906 2.029020 15 1 0 2.059966 0.057462 -1.004057 16 1 0 1.292457 2.005945 -1.005471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119371 0.000000 5 H 1.100242 2.390491 3.569408 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858177 7 H 2.154947 3.568227 2.390639 1.100185 2.482583 8 H 2.154862 3.576371 2.402128 1.099588 3.101195 9 H 3.680809 3.916431 1.098870 2.576529 4.379271 10 H 2.575926 1.098886 3.916524 3.680361 2.601882 11 C 2.711036 1.381954 2.421264 3.046812 3.400281 12 H 3.436891 2.151759 3.398167 3.898171 4.158533 13 C 3.046838 2.421282 1.382001 2.711284 3.877217 14 H 3.897779 3.398069 2.151856 3.436838 4.833660 15 H 2.368283 1.100779 2.671107 2.916261 2.315635 16 H 2.916837 2.671122 1.100762 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858213 0.000000 9 H 4.347357 2.602104 2.547938 0.000000 10 H 2.547819 4.378354 4.347028 4.996260 0.000000 11 C 2.764991 3.876630 3.333964 3.408560 2.153042 12 H 3.146586 4.833500 3.996865 4.283921 2.476251 13 C 3.333973 3.400036 2.764968 2.153151 3.408536 14 H 3.996235 4.158247 3.146194 2.476503 4.283708 15 H 3.042062 3.249062 3.801609 3.727581 1.852563 16 H 3.802206 2.315395 3.042123 1.852568 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445554 1.101841 0.000000 15 H 2.167796 3.111896 2.761621 3.847927 0.000000 16 H 2.761516 3.847811 2.167908 3.112131 2.094196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512352 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191496 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057796 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764435 3.8587570 2.4543926 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014545364 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654698043 A.U. after 2 cycles Convg = 0.2977D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.46D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.94D-08 Max=4.16D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.77D-09 Max=7.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken atomic charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129022 2 C -0.032643 3 C -0.032899 4 C -0.129036 5 H 0.064575 6 H 0.052396 7 H 0.064568 8 H 0.052441 9 H 0.067294 10 H 0.067297 11 C -0.169043 12 H 0.101549 13 C -0.168793 14 H 0.101534 15 H 0.044839 16 H 0.044905 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012052 2 C 0.079494 3 C 0.079300 4 C -0.012027 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.067494 12 H 0.000000 13 C -0.067259 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5466 Y= 0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014545364D+02 E-N=-2.403708369902D+02 KE=-2.140082921262D+01 Exact polarizability: 66.781 -0.014 74.357 8.379 0.017 41.027 Approx polarizability: 55.370 -0.010 63.267 7.286 0.016 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -957.0584 -0.0267 -0.0101 -0.0032 4.7388 5.7794 Low frequencies --- 6.5897 147.2361 246.5480 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -957.0584 147.2358 246.5480 Red. masses -- 6.2249 1.9524 4.8599 Frc consts -- 3.3594 0.0249 0.1741 IR Inten -- 5.6132 0.2698 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 3 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 4 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.02 0.23 0.03 5 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 6 1 0.22 0.06 -0.09 0.22 -0.23 0.29 -0.20 0.27 -0.02 7 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 8 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 9 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 12 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.04 0.09 13 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 14 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 15 1 -0.27 -0.08 0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.5823 389.8579 422.3916 Red. masses -- 2.8222 2.8259 2.0655 Frc consts -- 0.1235 0.2531 0.2171 IR Inten -- 0.4643 0.0434 2.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 3 6 0.03 0.03 -0.15 0.01 -0.24 0.05 -0.04 0.00 0.05 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 5 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 6 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 8 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 9 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 11 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 12 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 13 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 14 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 15 1 0.12 -0.12 -0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.9686 629.7154 685.6211 Red. masses -- 3.5545 2.0821 1.0991 Frc consts -- 0.5361 0.4865 0.3044 IR Inten -- 0.8416 0.5554 1.2997 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 5 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 6 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 7 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.12 -0.29 8 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 10 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 11 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 12 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 13 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 14 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 15 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 0.01 -0.03 -0.01 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.7338 816.9323 876.4119 Red. masses -- 1.1438 1.2525 1.0228 Frc consts -- 0.3589 0.4925 0.4629 IR Inten -- 20.2813 0.3676 0.3648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 2 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 4 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 5 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 6 1 0.01 -0.01 0.02 0.04 0.02 -0.03 -0.09 -0.42 0.26 7 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 8 1 0.01 0.01 0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 9 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 11 6 0.05 0.00 -0.04 -0.07 -0.02 0.03 -0.01 0.00 0.00 12 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 13 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 14 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.2639 923.2303 938.4470 Red. masses -- 1.2152 1.1524 1.0719 Frc consts -- 0.6011 0.5787 0.5562 IR Inten -- 2.1961 29.3093 0.9518 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 3 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 5 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 6 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 7 1 0.28 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 8 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.03 0.14 9 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 10 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 11 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 12 1 -0.07 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 13 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 14 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.03 16 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3713 992.5470 1046.4167 Red. masses -- 1.4586 1.2842 1.0828 Frc consts -- 0.8327 0.7454 0.6986 IR Inten -- 4.6549 2.4764 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 5 1 -0.01 -0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 6 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 7 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.06 -0.17 8 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 0.15 0.02 -0.06 0.27 -0.11 0.42 0.27 0.06 -0.16 11 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 12 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 13 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 14 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.5342 1100.6148 1101.2016 Red. masses -- 1.5754 1.2180 1.3459 Frc consts -- 1.0998 0.8693 0.9616 IR Inten -- 0.1041 32.4218 2.7876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.09 0.02 -0.03 2 6 -0.04 0.09 0.05 -0.05 0.00 0.04 0.07 0.06 -0.04 3 6 0.04 0.09 -0.05 -0.07 0.03 0.05 -0.03 0.05 0.01 4 6 0.04 -0.01 -0.01 -0.06 0.01 0.03 -0.06 0.01 0.02 5 1 0.12 0.04 -0.06 0.23 0.06 -0.11 -0.35 -0.12 0.17 6 1 0.19 0.01 -0.04 0.26 0.09 -0.09 -0.39 -0.07 0.10 7 1 -0.12 0.04 0.06 0.37 -0.11 -0.18 0.17 -0.07 -0.08 8 1 -0.20 0.01 0.04 0.42 -0.11 -0.13 0.19 -0.01 -0.04 9 1 0.21 0.11 0.36 0.36 -0.04 -0.11 0.29 0.01 0.05 10 1 -0.21 0.11 -0.36 0.15 0.04 -0.12 -0.44 -0.01 0.02 11 6 -0.01 -0.06 -0.08 -0.01 -0.02 -0.03 -0.02 -0.03 -0.01 12 1 -0.01 -0.21 0.02 -0.01 -0.08 0.02 0.00 -0.12 0.03 13 6 0.02 -0.06 0.08 0.00 0.00 -0.02 0.02 -0.04 0.02 14 1 0.01 -0.21 -0.02 -0.01 0.01 0.00 0.00 -0.15 -0.04 15 1 0.36 -0.22 0.02 0.26 0.00 -0.06 -0.33 -0.19 0.17 16 1 -0.37 -0.22 -0.02 0.39 -0.10 -0.14 0.13 -0.16 -0.11 22 23 24 A A A Frequencies -- 1170.6228 1208.2760 1267.9861 Red. masses -- 1.4778 1.1968 1.1694 Frc consts -- 1.1932 1.0294 1.1077 IR Inten -- 0.0812 0.2403 0.4074 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.12 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 6 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 7 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 8 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 11 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 12 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 13 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6072 1370.8303 1393.0407 Red. masses -- 1.1969 1.2493 1.1027 Frc consts -- 1.2921 1.3832 1.2607 IR Inten -- 0.0218 0.4079 0.7296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 3 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 4 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 6 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.10 7 1 0.08 -0.39 0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 8 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 10 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.02 0.40 11 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 12 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 13 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 15 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5673 1483.9990 1540.3851 Red. masses -- 1.1157 1.8361 3.7928 Frc consts -- 1.2802 2.3824 5.3024 IR Inten -- 0.2940 0.9714 3.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 4 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 6 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 7 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 8 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.22 0.00 -0.09 11 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 12 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 13 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 14 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 16 1 0.08 0.18 0.04 -0.02 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.3682 1720.1003 3144.7331 Red. masses -- 6.6488 8.8657 1.0978 Frc consts -- 11.1800 15.4551 6.3965 IR Inten -- 3.8894 0.0641 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.20 0.19 -0.20 0.09 -0.15 0.12 0.00 0.01 0.01 3 6 0.19 0.19 0.20 0.09 0.15 0.12 0.00 0.01 -0.01 4 6 0.01 -0.01 -0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 5 1 0.05 0.03 -0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.35 6 1 0.01 0.01 -0.01 0.03 -0.03 0.19 0.06 0.24 0.38 7 1 -0.05 0.02 0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 8 1 -0.01 0.01 0.01 0.03 0.03 0.18 -0.06 0.23 -0.37 9 1 -0.04 0.16 -0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 10 1 0.04 0.16 0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 11 6 0.23 -0.20 0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.07 -0.01 -0.01 0.05 0.05 0.07 13 6 -0.23 -0.21 -0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 14 1 0.05 0.36 -0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 -0.06 -0.21 -0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 16 1 0.07 -0.21 0.09 0.12 -0.17 -0.01 0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.1838 3150.6663 3174.2678 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3909 6.3834 6.5808 IR Inten -- 3.0315 0.7934 7.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 2 6 0.01 0.04 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 0.06 5 1 0.02 -0.02 0.03 0.08 -0.09 0.12 -0.28 0.30 -0.40 6 1 0.00 0.01 0.02 0.02 0.08 0.13 -0.05 -0.21 -0.32 7 1 0.03 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.31 -0.40 8 1 0.01 -0.02 0.03 -0.02 0.08 -0.12 -0.05 0.22 -0.33 9 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.04 -0.01 10 1 0.04 -0.31 -0.02 -0.04 0.27 0.02 0.01 -0.05 -0.01 11 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 12 1 0.14 0.13 0.18 -0.18 -0.16 -0.24 0.03 0.03 0.04 13 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 14 1 0.13 -0.12 0.17 0.19 -0.17 0.25 0.04 -0.04 0.06 15 1 -0.16 -0.18 -0.53 0.13 0.15 0.44 0.00 0.00 -0.02 16 1 -0.16 0.18 -0.51 -0.14 0.16 -0.47 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5887 3183.4462 3187.3081 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2890 IR Inten -- 12.3548 42.1901 18.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 2 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 5 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.20 -0.19 0.29 6 1 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.09 -0.28 -0.50 7 1 0.01 0.01 0.01 -0.05 -0.05 -0.07 0.19 0.18 0.28 8 1 0.00 -0.02 0.03 0.01 -0.02 0.04 -0.09 0.28 -0.49 9 1 -0.03 -0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 10 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 -0.01 0.08 0.01 11 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 12 1 -0.33 -0.29 -0.43 -0.35 -0.31 -0.45 -0.04 -0.04 -0.05 13 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 14 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 -0.04 0.04 -0.06 15 1 -0.08 -0.08 -0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 16 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 -0.02 0.02 -0.06 40 41 42 A A A Frequencies -- 3195.9360 3197.8722 3198.6117 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3563 6.3319 IR Inten -- 2.4491 4.5051 40.3105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 2 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.03 -0.01 4 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 5 1 0.14 -0.14 0.20 0.05 -0.05 0.08 -0.18 0.18 -0.27 6 1 -0.05 -0.16 -0.28 -0.01 -0.04 -0.08 0.06 0.19 0.34 7 1 -0.14 -0.14 -0.21 0.03 0.03 0.04 0.19 0.19 0.28 8 1 0.05 -0.17 0.29 0.00 0.01 -0.03 -0.06 0.20 -0.36 9 1 0.05 0.46 -0.07 0.06 0.59 -0.08 0.04 0.40 -0.06 10 1 -0.05 0.47 0.07 0.07 -0.62 -0.09 -0.03 0.33 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 15 1 -0.08 -0.11 -0.26 0.09 0.13 0.30 -0.06 -0.08 -0.19 16 1 0.07 -0.11 0.25 0.08 -0.12 0.28 0.07 -0.09 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37622 467.70014 735.31074 X 0.99964 -0.00068 0.02695 Y 0.00068 1.00000 0.00005 Z -0.02695 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18519 0.11779 Rotational constants (GHZ): 4.37644 3.85876 2.45439 1 imaginary frequencies ignored. Zero-point vibrational energy 371829.4 (Joules/Mol) 88.86936 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.73 392.18 560.92 607.73 (Kelvin) 727.98 906.02 986.45 1049.92 1175.38 1260.96 1318.30 1328.32 1350.21 1416.29 1428.05 1505.56 1566.16 1583.54 1584.38 1684.26 1738.44 1824.35 1947.54 1972.32 2004.27 2007.91 2135.14 2216.27 2430.62 2474.84 4524.56 4530.97 4533.10 4567.06 4567.52 4580.26 4585.82 4598.23 4601.02 4602.08 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112363 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224018 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.883 76.568 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.921 10.986 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207391D-51 -51.683209 -119.004988 Total V=0 0.287347D+14 13.458407 30.989126 Vib (Bot) 0.526358D-64 -64.278719 -148.007221 Vib (Bot) 1 0.137826D+01 0.139331 0.320822 Vib (Bot) 2 0.792905D+00 -0.100779 -0.232052 Vib (Bot) 3 0.708066D+00 -0.149926 -0.345218 Vib (Bot) 4 0.460551D+00 -0.336722 -0.775332 Vib (Bot) 5 0.414942D+00 -0.382013 -0.879617 Vib (Bot) 6 0.323104D+00 -0.490658 -1.129781 Vib (V=0) 0.729284D+01 0.862897 1.986893 Vib (V=0) 1 0.196615D+01 0.293617 0.676078 Vib (V=0) 2 0.143739D+01 0.157574 0.362828 Vib (V=0) 3 0.136681D+01 0.135708 0.312479 Vib (V=0) 4 0.117978D+01 0.071803 0.165332 Vib (V=0) 5 0.114975D+01 0.060604 0.139546 Vib (V=0) 6 0.109531D+01 0.039538 0.091039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134807D+06 5.129712 11.811599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050593 -0.000024765 0.000007696 2 6 -0.000045977 0.000024371 0.000001566 3 6 -0.000018985 -0.000107409 0.000103235 4 6 0.000103753 0.000062318 -0.000023190 5 1 -0.000007013 -0.000000201 0.000003432 6 1 -0.000019638 0.000006715 0.000002439 7 1 -0.000040866 0.000000636 -0.000012224 8 1 -0.000018787 -0.000009192 0.000020690 9 1 0.000006740 0.000006548 -0.000000837 10 1 0.000001494 -0.000003696 -0.000005070 11 6 -0.000058752 0.000105373 0.000015940 12 1 0.000001516 0.000009594 -0.000006462 13 6 -0.000024862 -0.000094301 -0.000086346 14 1 0.000024673 0.000008889 -0.000021251 15 1 0.000025388 -0.000007723 -0.000004472 16 1 0.000020722 0.000022844 0.000004855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107409 RMS 0.000041268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126780 RMS 0.000021641 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09610 0.00173 0.01117 0.01186 0.01219 Eigenvalues --- 0.01774 0.02022 0.02445 0.02950 0.03092 Eigenvalues --- 0.03323 0.03447 0.03592 0.04542 0.04690 Eigenvalues --- 0.04858 0.05282 0.05369 0.05528 0.06493 Eigenvalues --- 0.06681 0.06759 0.08100 0.10020 0.11565 Eigenvalues --- 0.11659 0.13416 0.15902 0.34582 0.34606 Eigenvalues --- 0.34659 0.34682 0.35458 0.36049 0.36505 Eigenvalues --- 0.36919 0.37147 0.37440 0.46835 0.60890 Eigenvalues --- 0.61185 0.72687 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 R2 1 -0.57838 -0.57765 -0.17500 0.17498 0.15655 D24 D38 D23 D39 R15 1 0.15247 -0.15234 0.14059 -0.14043 -0.13481 Angle between quadratic step and forces= 79.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028485 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00348 -0.00003 0.00000 0.00135 0.00135 4.00483 R2 2.61347 0.00001 0.00000 -0.00014 -0.00014 2.61333 R3 2.07916 0.00000 0.00000 -0.00005 -0.00005 2.07911 R4 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.61152 -0.00001 0.00000 -0.00018 -0.00018 2.61134 R7 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08015 R8 4.00503 -0.00006 0.00000 -0.00020 -0.00020 4.00483 R9 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R10 2.61160 -0.00011 0.00000 -0.00026 -0.00026 2.61134 R11 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R12 2.07905 0.00003 0.00000 0.00006 0.00006 2.07911 R13 2.07792 0.00002 0.00000 0.00009 0.00009 2.07801 R14 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 R15 2.64093 -0.00013 0.00000 -0.00008 -0.00008 2.64085 R16 2.08218 -0.00001 0.00000 0.00000 0.00000 2.08218 A1 1.91888 -0.00002 0.00000 -0.00004 -0.00004 1.91884 A2 1.57416 0.00001 0.00000 -0.00028 -0.00028 1.57387 A3 1.58605 0.00002 0.00000 -0.00027 -0.00027 1.58578 A4 2.09405 0.00001 0.00000 0.00019 0.00019 2.09424 A5 2.09459 -0.00001 0.00000 -0.00003 -0.00003 2.09455 A6 2.01189 0.00000 0.00000 0.00010 0.00010 2.01199 A7 1.77399 0.00000 0.00000 -0.00007 -0.00007 1.77392 A8 1.73405 -0.00001 0.00000 -0.00025 -0.00025 1.73379 A9 1.55124 0.00002 0.00000 -0.00017 -0.00017 1.55107 A10 2.09426 0.00001 0.00000 0.00012 0.00012 2.09438 A11 2.00271 -0.00001 0.00000 -0.00006 -0.00006 2.00265 A12 2.11601 0.00000 0.00000 0.00013 0.00013 2.11615 A13 1.77384 0.00000 0.00000 0.00008 0.00008 1.77392 A14 1.73359 0.00001 0.00000 0.00021 0.00021 1.73379 A15 1.55104 0.00001 0.00000 0.00003 0.00003 1.55107 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A17 2.00276 0.00000 0.00000 -0.00012 -0.00012 2.00265 A18 2.11615 -0.00001 0.00000 -0.00001 -0.00001 2.11615 A19 1.91880 -0.00001 0.00000 0.00004 0.00004 1.91884 A20 2.09409 0.00001 0.00000 0.00015 0.00015 2.09424 A21 2.09476 -0.00001 0.00000 -0.00021 -0.00021 2.09455 A22 1.57359 0.00002 0.00000 0.00029 0.00029 1.57387 A23 1.58568 0.00001 0.00000 0.00010 0.00010 1.58578 A24 2.01212 0.00000 0.00000 -0.00013 -0.00013 2.01199 A25 2.08816 0.00001 0.00000 0.00005 0.00005 2.08820 A26 2.11498 0.00000 0.00000 0.00009 0.00009 2.11507 A27 2.06644 -0.00001 0.00000 -0.00009 -0.00009 2.06635 A28 2.11489 0.00003 0.00000 0.00017 0.00017 2.11507 A29 2.08825 -0.00002 0.00000 -0.00005 -0.00005 2.08820 A30 2.06641 -0.00001 0.00000 -0.00006 -0.00006 2.06635 D1 3.05958 -0.00001 0.00000 -0.00022 -0.00022 3.05936 D2 0.90499 -0.00001 0.00000 -0.00025 -0.00025 0.90474 D3 -1.21555 -0.00001 0.00000 -0.00033 -0.00033 -1.21588 D4 -1.09090 0.00000 0.00000 -0.00015 -0.00015 -1.09105 D5 3.03770 0.00000 0.00000 -0.00017 -0.00017 3.03753 D6 0.91716 0.00000 0.00000 -0.00026 -0.00026 0.91690 D7 0.92111 0.00000 0.00000 -0.00006 -0.00006 0.92105 D8 -1.23348 0.00000 0.00000 -0.00008 -0.00008 -1.23356 D9 2.92916 0.00000 0.00000 -0.00016 -0.00016 2.92900 D10 -0.00016 -0.00001 0.00000 0.00016 0.00016 0.00000 D11 1.78499 0.00001 0.00000 0.00063 0.00063 1.78562 D12 -1.80089 -0.00001 0.00000 0.00012 0.00012 -1.80077 D13 -1.78607 -0.00001 0.00000 0.00045 0.00045 -1.78562 D14 -0.00091 0.00001 0.00000 0.00091 0.00091 0.00000 D15 2.69639 -0.00001 0.00000 0.00041 0.00041 2.69679 D16 1.80100 0.00000 0.00000 -0.00022 -0.00022 1.80077 D17 -2.69703 0.00002 0.00000 0.00024 0.00024 -2.69679 D18 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D19 1.91923 0.00000 0.00000 0.00017 0.00017 1.91940 D20 -1.04299 -0.00001 0.00000 -0.00009 -0.00009 -1.04308 D21 0.01085 0.00000 0.00000 0.00038 0.00038 0.01123 D22 -2.95137 -0.00001 0.00000 0.00011 0.00011 -2.95125 D23 -2.71636 0.00002 0.00000 -0.00016 -0.00016 -2.71651 D24 0.60461 0.00001 0.00000 -0.00042 -0.00042 0.60419 D25 -3.05930 0.00001 0.00000 -0.00006 -0.00006 -3.05936 D26 1.09140 0.00000 0.00000 -0.00035 -0.00035 1.09105 D27 -0.92082 0.00000 0.00000 -0.00023 -0.00023 -0.92105 D28 -0.90478 0.00001 0.00000 0.00004 0.00004 -0.90475 D29 -3.03727 0.00000 0.00000 -0.00026 -0.00026 -3.03753 D30 1.23370 0.00000 0.00000 -0.00014 -0.00014 1.23356 D31 1.21583 0.00001 0.00000 0.00005 0.00005 1.21588 D32 -0.91665 0.00000 0.00000 -0.00024 -0.00024 -0.91690 D33 -2.92887 -0.00001 0.00000 -0.00012 -0.00012 -2.92900 D34 1.04329 0.00001 0.00000 -0.00020 -0.00020 1.04308 D35 -1.91877 -0.00001 0.00000 -0.00063 -0.00063 -1.91940 D36 2.95122 0.00001 0.00000 0.00003 0.00003 2.95126 D37 -0.01084 0.00000 0.00000 -0.00039 -0.00039 -0.01123 D38 -0.60382 -0.00002 0.00000 -0.00037 -0.00037 -0.60419 D39 2.71730 -0.00003 0.00000 -0.00079 -0.00079 2.71651 D40 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D41 2.96366 0.00002 0.00000 0.00101 0.00101 2.96467 D42 -2.96498 0.00000 0.00000 0.00031 0.00031 -2.96467 D43 -0.00073 0.00001 0.00000 0.00073 0.00073 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-5.322391D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1186 -DE/DX = 0.0 ! ! R2 R(1,4) 1.383 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0996 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,11) 1.382 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = -0.0001 ! ! R9 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,13) 1.382 -DE/DX = -0.0001 ! ! R11 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1018 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3975 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9437 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.1924 -DE/DX = 0.0 ! ! A3 A(2,1,6) 90.8741 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9804 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.011 -DE/DX = 0.0 ! ! A6 A(5,1,6) 115.2728 -DE/DX = 0.0 ! ! A7 A(1,2,10) 101.6421 -DE/DX = 0.0 ! ! A8 A(1,2,11) 99.3535 -DE/DX = 0.0 ! ! A9 A(1,2,15) 88.8795 -DE/DX = 0.0 ! ! A10 A(10,2,11) 119.992 -DE/DX = 0.0 ! ! A11 A(10,2,15) 114.7469 -DE/DX = 0.0 ! ! A12 A(11,2,15) 121.2386 -DE/DX = 0.0 ! ! A13 A(4,3,9) 101.6335 -DE/DX = 0.0 ! ! A14 A(4,3,13) 99.3271 -DE/DX = 0.0 ! ! A15 A(4,3,16) 88.8683 -DE/DX = 0.0 ! ! A16 A(9,3,13) 119.9996 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.75 -DE/DX = 0.0 ! ! A18 A(13,3,16) 121.2467 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.9391 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9825 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.021 -DE/DX = 0.0 ! ! A22 A(3,4,7) 90.1599 -DE/DX = 0.0 ! ! A23 A(3,4,8) 90.853 -DE/DX = 0.0 ! ! A24 A(7,4,8) 115.2859 -DE/DX = 0.0 ! ! A25 A(2,11,12) 119.6425 -DE/DX = 0.0 ! ! A26 A(2,11,13) 121.1793 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.3982 -DE/DX = 0.0 ! ! A28 A(3,13,11) 121.1744 -DE/DX = 0.0 ! ! A29 A(3,13,14) 119.6478 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.3964 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.301 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 51.8521 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -69.646 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -62.5038 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 174.0473 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 52.5491 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 52.7756 -DE/DX = 0.0 ! ! D8 D(6,1,2,11) -70.6733 -DE/DX = 0.0 ! ! D9 D(6,1,2,15) 167.8285 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 102.2726 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -103.1836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -102.3343 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0523 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 154.4915 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 103.1894 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.5286 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0153 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 109.9637 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -59.7591 -DE/DX = 0.0 ! ! D21 D(10,2,11,12) 0.6218 -DE/DX = 0.0 ! ! D22 D(10,2,11,13) -169.101 -DE/DX = 0.0 ! ! D23 D(15,2,11,12) -155.6357 -DE/DX = 0.0 ! ! D24 D(15,2,11,13) 34.6415 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -175.2851 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 62.5325 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) -52.7591 -DE/DX = 0.0 ! ! D28 D(13,3,4,1) -51.8402 -DE/DX = 0.0 ! ! D29 D(13,3,4,7) -174.0226 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) 70.6857 -DE/DX = 0.0 ! ! D31 D(16,3,4,1) 69.662 -DE/DX = 0.0 ! ! D32 D(16,3,4,7) -52.5204 -DE/DX = 0.0 ! ! D33 D(16,3,4,8) -167.8121 -DE/DX = 0.0 ! ! D34 D(4,3,13,11) 59.776 -DE/DX = 0.0 ! ! D35 D(4,3,13,14) -109.9376 -DE/DX = 0.0 ! ! D36 D(9,3,13,11) 169.0926 -DE/DX = 0.0 ! ! D37 D(9,3,13,14) -0.621 -DE/DX = 0.0 ! ! D38 D(16,3,13,11) -34.5965 -DE/DX = 0.0 ! ! D39 D(16,3,13,14) 155.69 -DE/DX = 0.0 ! ! D40 D(2,11,13,3) -0.0336 -DE/DX = 0.0 ! ! D41 D(2,11,13,14) 169.8052 -DE/DX = 0.0 ! ! D42 D(12,11,13,3) -169.8808 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) -0.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-276|Freq|RAM1|ZDO|C6H10|KM1710|06-Dec-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,-0.0153540147,-0.3777972354,0.0506273814|C,2.1022903474,-0.3 196605779,0.0292385247|C,1.065646318,2.3118854598,0.0273096148|C,-0.52 26209356,0.9088000547,0.0495290954|H,-0.0122151879,-0.9683363324,-0.87 76967695|H,-0.0066307026,-0.9647766563,0.9804688847|H,-0.9220000568,1. 3415350109,-0.8797951451|H,-0.91716225,1.345395959,0.9784073075|H,0.52 24339641,3.2629151337,0.1166245548|H,2.3543124368,-1.3853987887,0.1199 992225|C,2.3143342154,0.533580593,1.0954536054|H,2.7459147427,0.140969 3508,2.0301471991|C,1.8018522676,1.8337434708,1.0946930093|H,1.8484759 358,2.4159063022,2.0290197987|H,2.0599661921,0.0574623137,-1.004057447 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0.00001879,0.00000919,-0.00002069,-0.00000674,-0.00000655,0.00000084,- 0.00000149,0.00000370,0.00000507,0.00005875,-0.00010537,-0.00001594,-0 .00000152,-0.00000959,0.00000646,0.00002486,0.00009430,0.00008635,-0.0 0002467,-0.00000889,0.00002125,-0.00002539,0.00000772,0.00000447,-0.00 002072,-0.00002284,-0.00000486|||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 16:08:51 2012.