Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=1,13=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=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29346 0.69766 -0.29079 C -0.42762 1.41266 0.49411 H -1.8283 1.20686 -1.07126 H -0.35646 2.47864 0.38119 H -0.12346 1.04377 1.45221 C -1.29387 -0.69691 -0.29074 C -0.42849 -1.41244 0.49419 H -1.82898 -1.20578 -1.07125 H -0.35762 -2.47844 0.38122 H -0.12403 -1.04365 1.45224 C 1.52995 0.68758 -0.23016 C 1.52934 -0.68838 -0.23043 H 1.42516 1.22252 -1.15185 H 2.0385 1.22002 0.55145 H 2.03688 -1.22185 0.55109 H 1.42317 -1.22306 -1.15208 Add virtual bond connecting atoms C11 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms C12 and C7 Dist= 4.18D+00. Add virtual bond connecting atoms H14 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms H15 and H10 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0745 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3946 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2096 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3487 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(10,15) 2.3481 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.376 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9081 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4706 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 118.2802 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.9667 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.8204 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 101.587 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.6496 calculate D2E/DX2 analytically ! ! A8 A(4,2,11) 103.4424 calculate D2E/DX2 analytically ! ! A9 A(5,2,11) 85.9046 calculate D2E/DX2 analytically ! ! A10 A(2,5,14) 83.8268 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.4733 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.2761 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.9088 calculate D2E/DX2 analytically ! ! A14 A(6,7,9) 119.9769 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 120.8195 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 101.5749 calculate D2E/DX2 analytically ! ! A17 A(9,7,10) 114.6506 calculate D2E/DX2 analytically ! ! A18 A(9,7,12) 103.4276 calculate D2E/DX2 analytically ! ! A19 A(10,7,12) 85.9069 calculate D2E/DX2 analytically ! ! A20 A(7,10,15) 83.8085 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 109.1365 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 91.805 calculate D2E/DX2 analytically ! ! A23 A(2,11,14) 91.0473 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.9573 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.7488 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1612 calculate D2E/DX2 analytically ! ! A27 A(7,12,11) 109.1483 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 90.9924 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 91.764 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.767 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.97 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1663 calculate D2E/DX2 analytically ! ! A33 A(5,14,11) 78.814 calculate D2E/DX2 analytically ! ! A34 A(10,15,12) 78.8505 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 5.346 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 160.1131 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -107.7417 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 171.8951 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -33.3379 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,11) 58.8073 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -166.6264 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 166.6313 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0043 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,14) 122.3039 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,14) -81.6711 calculate D2E/DX2 analytically ! ! D13 D(11,2,5,14) 21.248 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,12) -50.5446 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,13) 72.1227 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,14) -172.6618 calculate D2E/DX2 analytically ! ! D17 D(4,2,11,12) -175.5222 calculate D2E/DX2 analytically ! ! D18 D(4,2,11,13) -52.8549 calculate D2E/DX2 analytically ! ! D19 D(4,2,11,14) 62.3606 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,12) 70.097 calculate D2E/DX2 analytically ! ! D21 D(5,2,11,13) -167.2357 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,14) -52.0202 calculate D2E/DX2 analytically ! ! D23 D(2,5,14,11) -49.3097 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,9) -171.8745 calculate D2E/DX2 analytically ! ! D25 D(1,6,7,10) 33.3314 calculate D2E/DX2 analytically ! ! D26 D(1,6,7,12) -58.8091 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,9) -5.3298 calculate D2E/DX2 analytically ! ! D28 D(8,6,7,10) -160.1239 calculate D2E/DX2 analytically ! ! D29 D(8,6,7,12) 107.7357 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,15) -122.3083 calculate D2E/DX2 analytically ! ! D31 D(9,7,10,15) 81.6388 calculate D2E/DX2 analytically ! ! D32 D(12,7,10,15) -21.265 calculate D2E/DX2 analytically ! ! D33 D(6,7,12,11) 50.5778 calculate D2E/DX2 analytically ! ! D34 D(6,7,12,15) 172.6944 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,16) -72.0887 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,11) 175.5552 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,15) -62.3281 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,16) 52.8888 calculate D2E/DX2 analytically ! ! D39 D(10,7,12,11) -70.0628 calculate D2E/DX2 analytically ! ! D40 D(10,7,12,15) 52.0538 calculate D2E/DX2 analytically ! ! D41 D(10,7,12,16) 167.2707 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,12) 49.3548 calculate D2E/DX2 analytically ! ! D43 D(2,11,12,7) -0.0199 calculate D2E/DX2 analytically ! ! D44 D(2,11,12,15) -102.7121 calculate D2E/DX2 analytically ! ! D45 D(2,11,12,16) 103.7394 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,7) -103.8164 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 153.4913 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) -0.0572 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,7) 102.7243 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 0.032 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -153.5165 calculate D2E/DX2 analytically ! ! D52 D(2,11,14,5) 21.4305 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,5) -91.4053 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,5) 113.9176 calculate D2E/DX2 analytically ! ! D55 D(7,12,15,10) -21.4447 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,10) 91.3754 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,10) -113.8607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293459 0.697658 -0.290785 2 6 0 -0.427622 1.412660 0.494106 3 1 0 -1.828303 1.206858 -1.071258 4 1 0 -0.356458 2.478639 0.381190 5 1 0 -0.123459 1.043771 1.452208 6 6 0 -1.293873 -0.696914 -0.290742 7 6 0 -0.428486 -1.412442 0.494188 8 1 0 -1.828979 -1.205775 -1.071251 9 1 0 -0.357618 -2.478436 0.381215 10 1 0 -0.124029 -1.043649 1.452242 11 6 0 1.529952 0.687578 -0.230164 12 6 0 1.529343 -0.688379 -0.230431 13 1 0 1.425157 1.222520 -1.151849 14 1 0 2.038504 1.220016 0.551449 15 1 0 2.036879 -1.221850 0.551094 16 1 0 1.423171 -1.223063 -1.152080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370020 0.000000 3 H 1.074468 2.110599 0.000000 4 H 2.121654 1.074302 2.427624 0.000000 5 H 2.127609 1.070772 3.049749 1.805606 0.000000 6 C 1.394572 2.411779 2.125834 3.378517 2.727220 7 C 2.411821 2.825102 3.357207 3.893388 2.654021 8 H 2.125786 3.357134 2.412633 4.225259 3.786436 9 H 3.378603 3.893363 4.225398 4.957075 3.688875 10 H 2.727244 2.653987 3.786474 3.688860 2.087420 11 C 2.824080 2.209617 3.500710 2.672115 2.385585 12 C 3.145306 2.961255 3.946226 3.736352 2.926324 13 H 2.899618 2.485581 3.254496 2.664994 3.035008 14 H 3.476233 2.474303 4.193513 2.710897 2.348726 15 H 3.935025 3.607999 4.844614 4.410278 3.257623 16 H 3.436725 3.616960 4.059942 4.384130 3.783242 6 7 8 9 10 6 C 0.000000 7 C 1.370033 0.000000 8 H 1.074464 2.110614 0.000000 9 H 2.121773 1.074304 2.427803 0.000000 10 H 2.127617 1.070780 3.049780 1.805624 0.000000 11 C 3.145549 2.961461 3.946471 3.736355 2.926310 12 C 2.823873 2.209623 3.500429 2.671898 2.385633 13 H 3.437856 3.617797 4.061098 4.384706 3.783753 14 H 3.935561 3.608206 4.845105 4.410094 3.257630 15 H 3.475364 2.473376 4.192508 2.709517 2.348052 16 H 2.898459 2.484894 3.253200 2.664238 3.034553 11 12 13 14 15 11 C 0.000000 12 C 1.375957 0.000000 13 H 1.070817 2.124006 0.000000 14 H 1.073794 2.124277 1.810366 0.000000 15 H 2.124442 1.073762 3.041244 2.441867 0.000000 16 H 2.124119 1.070792 2.445584 3.041263 1.810370 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 -1.293459 0.697658 -0.290785 2 6 0 -0.427622 1.412660 0.494106 3 1 0 -1.828303 1.206858 -1.071258 4 1 0 -0.356457 2.478639 0.381190 5 1 0 -0.123459 1.043771 1.452208 6 6 0 -1.293873 -0.696914 -0.290742 7 6 0 -0.428486 -1.412442 0.494188 8 1 0 -1.828979 -1.205775 -1.071251 9 1 0 -0.357618 -2.478436 0.381215 10 1 0 -0.124029 -1.043649 1.452242 11 6 0 1.529952 0.687578 -0.230164 12 6 0 1.529343 -0.688379 -0.230431 13 1 0 1.425157 1.222520 -1.151849 14 1 0 2.038504 1.220016 0.551449 15 1 0 2.036879 -1.221850 0.551094 16 1 0 1.423171 -1.223063 -1.152080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4448041 3.6241863 2.3545830 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5496192861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541812818 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573669. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-01 1.62D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-02 4.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 1.99D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-07 6.61D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D-10 2.14D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-13 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18075 -10.18073 -10.17627 -10.17564 -10.16903 Alpha occ. eigenvalues -- -10.16848 -0.80729 -0.74321 -0.71520 -0.61982 Alpha occ. eigenvalues -- -0.57896 -0.51667 -0.49067 -0.46344 -0.42389 Alpha occ. eigenvalues -- -0.40331 -0.40161 -0.36371 -0.35178 -0.33965 Alpha occ. eigenvalues -- -0.33772 -0.22353 -0.21705 Alpha virt. eigenvalues -- -0.00173 0.02412 0.09853 0.11368 0.13411 Alpha virt. eigenvalues -- 0.14705 0.14957 0.15638 0.17867 0.20861 Alpha virt. eigenvalues -- 0.21007 0.24408 0.25669 0.29871 0.32886 Alpha virt. eigenvalues -- 0.36929 0.43759 0.46845 0.50450 0.51890 Alpha virt. eigenvalues -- 0.55746 0.57411 0.58055 0.61528 0.63532 Alpha virt. eigenvalues -- 0.64402 0.66058 0.68456 0.68691 0.74344 Alpha virt. eigenvalues -- 0.75695 0.82612 0.86002 0.87129 0.87369 Alpha virt. eigenvalues -- 0.87825 0.89466 0.90268 0.94889 0.96974 Alpha virt. eigenvalues -- 0.97345 1.00162 1.01666 1.07255 1.08597 Alpha virt. eigenvalues -- 1.13568 1.17059 1.25148 1.29561 1.40134 Alpha virt. eigenvalues -- 1.41227 1.49529 1.54270 1.62270 1.62528 Alpha virt. eigenvalues -- 1.74223 1.77816 1.82417 1.94735 1.95032 Alpha virt. eigenvalues -- 1.97537 1.99794 2.01553 2.05907 2.07003 Alpha virt. eigenvalues -- 2.10676 2.15522 2.21648 2.22348 2.26467 Alpha virt. eigenvalues -- 2.29185 2.29587 2.45491 2.55647 2.59635 Alpha virt. eigenvalues -- 2.62024 2.63204 2.69919 2.71692 2.88783 Alpha virt. eigenvalues -- 3.08387 4.14081 4.25029 4.28582 4.30659 Alpha virt. eigenvalues -- 4.44027 4.54820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.780266 0.562473 0.372353 -0.027374 -0.028877 0.562721 2 C 0.562473 5.097307 -0.062751 0.364089 0.371856 -0.043267 3 H 0.372353 -0.062751 0.620842 -0.007861 0.005893 -0.046947 4 H -0.027374 0.364089 -0.007861 0.573226 -0.043862 0.006041 5 H -0.028877 0.371856 0.005893 -0.043862 0.565427 -0.015168 6 C 0.562721 -0.043267 -0.046947 0.006041 -0.015168 4.780225 7 C -0.043276 -0.033819 0.007342 0.000482 0.006610 0.562471 8 H -0.046950 0.007344 -0.008753 -0.000177 -0.000023 0.372349 9 H 0.006039 0.000482 -0.000177 -0.000010 -0.000090 -0.027369 10 H -0.015165 0.006609 -0.000023 -0.000090 0.005672 -0.028874 11 C -0.017291 0.105374 0.000704 -0.006002 -0.015824 -0.026826 12 C -0.026849 -0.017227 -0.000097 0.001219 -0.007537 -0.017297 13 H -0.003027 -0.009155 0.000570 -0.001051 0.001272 0.000494 14 H 0.000331 -0.010137 -0.000063 0.000418 -0.003345 0.000737 15 H 0.000738 0.001051 0.000008 -0.000035 0.000591 0.000328 16 H 0.000495 0.000814 -0.000010 -0.000032 -0.000005 -0.003029 7 8 9 10 11 12 1 C -0.043276 -0.046950 0.006039 -0.015165 -0.017291 -0.026849 2 C -0.033819 0.007344 0.000482 0.006609 0.105374 -0.017227 3 H 0.007342 -0.008753 -0.000177 -0.000023 0.000704 -0.000097 4 H 0.000482 -0.000177 -0.000010 -0.000090 -0.006002 0.001219 5 H 0.006610 -0.000023 -0.000090 0.005672 -0.015824 -0.007537 6 C 0.562471 0.372349 -0.027369 -0.028874 -0.026826 -0.017297 7 C 5.097460 -0.062755 0.364090 0.371853 -0.017219 0.105344 8 H -0.062755 0.620853 -0.007859 0.005893 -0.000097 0.000704 9 H 0.364090 -0.007859 0.573207 -0.043861 0.001219 -0.006008 10 H 0.371853 0.005893 -0.043861 0.565412 -0.007532 -0.015821 11 C -0.017219 -0.000097 0.001219 -0.007532 5.025719 0.567609 12 C 0.105344 0.000704 -0.006008 -0.015821 0.567609 5.025773 13 H 0.000816 -0.000010 -0.000032 -0.000005 0.384786 -0.034902 14 H 0.001049 0.000008 -0.000035 0.000592 0.378489 -0.038693 15 H -0.010155 -0.000063 0.000418 -0.003353 -0.038685 0.378505 16 H -0.009165 0.000572 -0.001053 0.001274 -0.034895 0.384783 13 14 15 16 1 C -0.003027 0.000331 0.000738 0.000495 2 C -0.009155 -0.010137 0.001051 0.000814 3 H 0.000570 -0.000063 0.000008 -0.000010 4 H -0.001051 0.000418 -0.000035 -0.000032 5 H 0.001272 -0.003345 0.000591 -0.000005 6 C 0.000494 0.000737 0.000328 -0.003029 7 C 0.000816 0.001049 -0.010155 -0.009165 8 H -0.000010 0.000008 -0.000063 0.000572 9 H -0.000032 -0.000035 0.000418 -0.001053 10 H -0.000005 0.000592 -0.003353 0.001274 11 C 0.384786 0.378489 -0.038685 -0.034895 12 C -0.034902 -0.038693 0.378505 0.384783 13 H 0.553356 -0.042914 0.005167 -0.008617 14 H -0.042914 0.570764 -0.008884 0.005168 15 H 0.005167 -0.008884 0.570728 -0.042914 16 H -0.008617 0.005168 -0.042914 0.553339 Mulliken charges: 1 1 C -0.076609 2 C -0.341044 3 H 0.118968 4 H 0.141019 5 H 0.157408 6 C -0.076590 7 C -0.341128 8 H 0.118964 9 H 0.141038 10 H 0.157418 11 C -0.299530 12 C -0.299508 13 H 0.153253 14 H 0.146515 15 H 0.146553 16 H 0.153273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042359 2 C -0.042617 6 C 0.042374 7 C -0.042672 11 C 0.000238 12 C 0.000318 APT charges: 1 1 C -0.484526 2 C -0.816238 3 H 0.476719 4 H 0.515399 5 H 0.328212 6 C -0.484543 7 C -0.816063 8 H 0.476692 9 H 0.515369 10 H 0.328189 11 C -0.878256 12 C -0.877589 13 H 0.400682 14 H 0.457880 15 H 0.457713 16 H 0.400360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007807 2 C 0.027372 6 C -0.007850 7 C 0.027495 11 C -0.019694 12 C -0.019516 Electronic spatial extent (au): = 595.0993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4280 Y= -0.0007 Z= 0.0097 Tot= 0.4281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6253 YY= -35.6326 ZZ= -36.6139 XY= 0.0014 XZ= 2.5146 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0014 YY= 1.9914 ZZ= 1.0100 XY= 0.0014 XZ= 2.5146 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3799 YYY= -0.0039 ZZZ= 0.1812 XYY= 1.0917 XXY= 0.0047 XXZ= -1.6219 XZZ= 1.0680 YZZ= -0.0001 YYZ= -1.2557 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.5895 YYYY= -305.5719 ZZZZ= -101.9923 XXXY= 0.0175 XXXZ= 15.7350 YYYX= -0.0008 YYYZ= -0.0053 ZZZX= 2.6969 ZZZY= -0.0006 XXYY= -117.7069 XXZZ= -79.6092 YYZZ= -70.3947 XXYZ= -0.0059 YYXZ= 4.0590 ZZXY= 0.0014 N-N= 2.275496192861D+02 E-N=-9.974807814484D+02 KE= 2.325055215542D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.264 0.008 131.422 10.286 -0.005 72.727 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 -0.008105469 -0.006339307 -0.001407810 2 6 0.010676707 0.003327216 -0.000929705 3 1 -0.005170653 0.004817130 -0.007579147 4 1 -0.000067013 0.009494292 0.000121086 5 1 0.001783968 -0.002566892 0.009284058 6 6 -0.008100116 0.006329298 -0.001411388 7 6 0.010660351 -0.003296446 -0.000930474 8 1 -0.005175338 -0.004822947 -0.007580249 9 1 -0.000088163 -0.009491524 0.000119487 10 1 0.001778855 0.002562587 0.009280839 11 6 -0.004791692 0.008226262 0.003200997 12 6 -0.004852465 -0.008247730 0.003212137 13 1 0.000264328 0.004981823 -0.008489185 14 1 0.005425928 0.004635568 0.005812440 15 1 0.005465515 -0.004636198 0.005808307 16 1 0.000295257 -0.004973131 -0.008511392 ------------------------------------------------------------------- Cartesian Forces: Max 0.010676707 RMS 0.005810597 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018633819 RMS 0.004313989 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03083 0.00145 0.00633 0.00708 0.01014 Eigenvalues --- 0.01329 0.01527 0.01711 0.01904 0.02225 Eigenvalues --- 0.02281 0.02293 0.02594 0.02836 0.03006 Eigenvalues --- 0.03707 0.04556 0.04660 0.05091 0.05191 Eigenvalues --- 0.05785 0.05893 0.05957 0.07118 0.10653 Eigenvalues --- 0.12460 0.12571 0.16366 0.33104 0.33825 Eigenvalues --- 0.35735 0.36768 0.38148 0.38453 0.38815 Eigenvalues --- 0.38827 0.38995 0.39490 0.39617 0.48510 Eigenvalues --- 0.48624 0.53569 Eigenvectors required to have negative eigenvalues: R6 R12 D47 D51 D5 1 0.52962 0.52935 0.17958 -0.17950 0.16867 D25 D2 D28 D57 D54 1 -0.16863 0.14791 -0.14784 0.13500 -0.13489 RFO step: Lambda0=7.672622467D-04 Lambda=-4.71376388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02699592 RMS(Int)= 0.00014289 Iteration 2 RMS(Cart)= 0.00011222 RMS(Int)= 0.00007648 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58896 0.01863 0.00000 0.02334 0.02330 2.61226 R2 2.03045 0.01036 0.00000 0.02616 0.02616 2.05661 R3 2.63536 0.00823 0.00000 0.02286 0.02278 2.65814 R4 2.03014 0.00940 0.00000 0.02335 0.02335 2.05349 R5 2.02347 0.00907 0.00000 0.02372 0.02376 2.04723 R6 4.17557 0.00048 0.00000 0.10845 0.10864 4.28421 R7 4.43845 0.00090 0.00000 0.04273 0.04256 4.48100 R8 2.58899 0.01861 0.00000 0.02331 0.02327 2.61226 R9 2.03044 0.01037 0.00000 0.02617 0.02617 2.05661 R10 2.03014 0.00940 0.00000 0.02334 0.02334 2.05348 R11 2.02348 0.00907 0.00000 0.02371 0.02375 2.04723 R12 4.17558 0.00050 0.00000 0.10839 0.10858 4.28417 R13 4.43717 0.00092 0.00000 0.04357 0.04340 4.48057 R14 2.60018 0.01835 0.00000 0.01817 0.01825 2.61843 R15 2.02355 0.00977 0.00000 0.02402 0.02402 2.04757 R16 2.02918 0.00836 0.00000 0.02238 0.02237 2.05154 R17 2.02912 0.00837 0.00000 0.02242 0.02241 2.05153 R18 2.02350 0.00978 0.00000 0.02406 0.02406 2.04756 A1 2.07534 0.00019 0.00000 -0.00363 -0.00362 2.07172 A2 2.12006 -0.00014 0.00000 0.00856 0.00853 2.12860 A3 2.06438 -0.00017 0.00000 -0.00556 -0.00556 2.05881 A4 2.09381 0.00004 0.00000 0.00221 0.00205 2.09586 A5 2.10871 0.00011 0.00000 -0.00164 -0.00161 2.10711 A6 1.77303 0.00034 0.00000 0.00976 0.00955 1.78258 A7 2.00101 -0.00057 0.00000 -0.00208 -0.00196 1.99905 A8 1.80541 0.00128 0.00000 0.01385 0.01384 1.81926 A9 1.49932 -0.00071 0.00000 -0.02222 -0.02209 1.47723 A10 1.46305 -0.00002 0.00000 0.02398 0.02395 1.48700 A11 2.12011 -0.00015 0.00000 0.00851 0.00848 2.12859 A12 2.06431 -0.00015 0.00000 -0.00549 -0.00549 2.05882 A13 2.07535 0.00018 0.00000 -0.00364 -0.00363 2.07172 A14 2.09399 0.00003 0.00000 0.00207 0.00190 2.09589 A15 2.10870 0.00011 0.00000 -0.00161 -0.00158 2.10712 A16 1.77282 0.00035 0.00000 0.00989 0.00969 1.78251 A17 2.00103 -0.00057 0.00000 -0.00208 -0.00197 1.99906 A18 1.80515 0.00129 0.00000 0.01407 0.01406 1.81921 A19 1.49936 -0.00072 0.00000 -0.02227 -0.02214 1.47722 A20 1.46274 -0.00001 0.00000 0.02414 0.02411 1.48684 A21 1.90479 0.00107 0.00000 -0.00046 -0.00047 1.90432 A22 1.60230 -0.00024 0.00000 -0.00769 -0.00770 1.59460 A23 1.58908 -0.00024 0.00000 -0.00859 -0.00851 1.58056 A24 2.09365 -0.00022 0.00000 0.00132 0.00133 2.09498 A25 2.09001 -0.00005 0.00000 0.00529 0.00521 2.09522 A26 2.00994 -0.00002 0.00000 0.00064 0.00053 2.01048 A27 1.90500 0.00105 0.00000 -0.00065 -0.00066 1.90434 A28 1.58812 -0.00022 0.00000 -0.00798 -0.00791 1.58021 A29 1.60158 -0.00022 0.00000 -0.00708 -0.00708 1.59450 A30 2.09033 -0.00005 0.00000 0.00506 0.00498 2.09531 A31 2.09387 -0.00022 0.00000 0.00114 0.00115 2.09502 A32 2.01003 -0.00002 0.00000 0.00059 0.00049 2.01053 A33 1.37556 -0.00020 0.00000 0.01040 0.01026 1.38583 A34 1.37620 -0.00022 0.00000 0.00992 0.00979 1.38599 D1 0.09331 0.00087 0.00000 0.01646 0.01644 0.10975 D2 2.79450 -0.00038 0.00000 0.01203 0.01200 2.80650 D3 -1.88045 -0.00099 0.00000 -0.00880 -0.00881 -1.88926 D4 3.00014 0.00025 0.00000 0.01253 0.01246 3.01259 D5 -0.58186 -0.00099 0.00000 0.00810 0.00801 -0.57384 D6 1.02638 -0.00161 0.00000 -0.01273 -0.01280 1.01358 D7 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D8 -2.90818 0.00056 0.00000 0.00358 0.00363 -2.90454 D9 2.90827 -0.00057 0.00000 -0.00371 -0.00377 2.90450 D10 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D11 2.13461 0.00135 0.00000 -0.00480 -0.00477 2.12984 D12 -1.42543 0.00030 0.00000 -0.00799 -0.00803 -1.43346 D13 0.37085 0.00137 0.00000 -0.00290 -0.00279 0.36805 D14 -0.88217 0.00063 0.00000 0.01589 0.01586 -0.86631 D15 1.25878 0.00057 0.00000 0.01388 0.01388 1.27266 D16 -3.01352 0.00053 0.00000 0.01388 0.01388 -2.99964 D17 -3.06344 -0.00010 0.00000 0.00340 0.00328 -3.06016 D18 -0.92249 -0.00016 0.00000 0.00140 0.00131 -0.92119 D19 1.08840 -0.00021 0.00000 0.00139 0.00130 1.08970 D20 1.22342 0.00061 0.00000 0.01024 0.01017 1.23360 D21 -2.91881 0.00055 0.00000 0.00823 0.00820 -2.91062 D22 -0.90792 0.00051 0.00000 0.00823 0.00820 -0.89973 D23 -0.86062 0.00057 0.00000 -0.00446 -0.00433 -0.86495 D24 -2.99978 -0.00026 0.00000 -0.01285 -0.01277 -3.01255 D25 0.58174 0.00099 0.00000 -0.00809 -0.00800 0.57374 D26 -1.02641 0.00161 0.00000 0.01271 0.01278 -1.01363 D27 -0.09302 -0.00087 0.00000 -0.01672 -0.01670 -0.10972 D28 -2.79469 0.00038 0.00000 -0.01196 -0.01193 -2.80662 D29 1.88034 0.00100 0.00000 0.00885 0.00885 1.88920 D30 -2.13468 -0.00136 0.00000 0.00480 0.00477 -2.12991 D31 1.42487 -0.00030 0.00000 0.00834 0.00837 1.43324 D32 -0.37114 -0.00137 0.00000 0.00304 0.00293 -0.36822 D33 0.88275 -0.00063 0.00000 -0.01601 -0.01598 0.86677 D34 3.01409 -0.00053 0.00000 -0.01403 -0.01404 3.00005 D35 -1.25818 -0.00056 0.00000 -0.01402 -0.01403 -1.27221 D36 3.06402 0.00010 0.00000 -0.00354 -0.00342 3.06060 D37 -1.08783 0.00020 0.00000 -0.00157 -0.00147 -1.08931 D38 0.92308 0.00016 0.00000 -0.00155 -0.00146 0.92162 D39 -1.22283 -0.00061 0.00000 -0.01038 -0.01031 -1.23314 D40 0.90851 -0.00051 0.00000 -0.00840 -0.00837 0.90014 D41 2.91943 -0.00055 0.00000 -0.00839 -0.00836 2.91106 D42 0.86140 -0.00057 0.00000 0.00414 0.00401 0.86541 D43 -0.00035 0.00000 0.00000 0.00009 0.00009 -0.00026 D44 -1.79266 -0.00040 0.00000 0.00805 0.00801 -1.78465 D45 1.81059 0.00033 0.00000 -0.00868 -0.00868 1.80191 D46 -1.81194 -0.00031 0.00000 0.00942 0.00942 -1.80252 D47 2.67893 -0.00071 0.00000 0.01737 0.01734 2.69627 D48 -0.00100 0.00001 0.00000 0.00065 0.00065 -0.00035 D49 1.79288 0.00039 0.00000 -0.00838 -0.00835 1.78453 D50 0.00056 -0.00001 0.00000 -0.00043 -0.00043 0.00013 D51 -2.67937 0.00072 0.00000 -0.01716 -0.01713 -2.69649 D52 0.37403 0.00152 0.00000 -0.00313 -0.00317 0.37086 D53 -1.59532 0.00042 0.00000 0.00143 0.00140 -1.59392 D54 1.98824 0.00114 0.00000 -0.01565 -0.01567 1.97256 D55 -0.37428 -0.00152 0.00000 0.00322 0.00327 -0.37101 D56 1.59480 -0.00043 0.00000 -0.00124 -0.00122 1.59359 D57 -1.98724 -0.00117 0.00000 0.01478 0.01480 -1.97244 Item Value Threshold Converged? Maximum Force 0.018634 0.000450 NO RMS Force 0.004314 0.000300 NO Maximum Displacement 0.078652 0.001800 NO RMS Displacement 0.026999 0.001200 NO Predicted change in Energy=-2.009548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321265 0.703724 -0.286074 2 6 0 -0.444143 1.435157 0.492739 3 1 0 -1.869799 1.214174 -1.075363 4 1 0 -0.386965 2.514583 0.381411 5 1 0 -0.119314 1.064543 1.457504 6 6 0 -1.321723 -0.702902 -0.286052 7 6 0 -0.445049 -1.434873 0.492760 8 1 0 -1.870600 -1.213023 -1.075314 9 1 0 -0.388518 -2.514337 0.381466 10 1 0 -0.119873 -1.064398 1.457462 11 6 0 1.571010 0.692294 -0.233270 12 6 0 1.570467 -0.693319 -0.233505 13 1 0 1.464298 1.234805 -1.165111 14 1 0 2.070144 1.235557 0.563173 15 1 0 2.069042 -1.237322 0.562772 16 1 0 1.463007 -1.235471 -1.165464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382348 0.000000 3 H 1.088314 2.130791 0.000000 4 H 2.144217 1.086658 2.451949 0.000000 5 H 2.148241 1.083346 3.082531 1.825439 0.000000 6 C 1.406625 2.438843 2.144430 3.416356 2.758556 7 C 2.438839 2.870030 3.392105 3.951453 2.698873 8 H 2.144432 3.392112 2.427197 4.268287 3.830075 9 H 3.416363 3.951452 4.268294 5.028920 3.746827 10 H 2.758535 2.698818 3.830057 3.746776 2.128942 11 C 2.892780 2.267107 3.580593 2.744492 2.419604 12 C 3.211947 3.019353 4.022771 3.807926 2.967314 13 H 2.968858 2.535893 3.335369 2.730703 3.068376 14 H 3.536343 2.523181 4.267132 2.776028 2.371245 15 H 3.997797 3.669216 4.920141 4.487945 3.299702 16 H 3.505136 3.676834 4.137207 4.458489 3.830636 6 7 8 9 10 6 C 0.000000 7 C 1.382348 0.000000 8 H 1.088313 2.130791 0.000000 9 H 2.144236 1.086657 2.451977 0.000000 10 H 2.148246 1.083347 3.082546 1.825448 0.000000 11 C 3.212049 3.019347 4.022928 3.807904 2.967091 12 C 2.892683 2.267083 3.580457 2.744433 2.419569 13 H 3.505619 3.677136 4.137810 4.458799 3.830642 14 H 3.997945 3.669108 4.920330 4.487732 3.299352 15 H 3.536014 2.522813 4.266696 2.775471 2.371017 16 H 2.968454 2.535774 3.334901 2.730683 3.068308 11 12 13 14 15 11 C 0.000000 12 C 1.385614 0.000000 13 H 1.083528 2.144021 0.000000 14 H 1.085629 2.145912 1.831397 0.000000 15 H 2.145958 1.085621 3.076151 2.472879 0.000000 16 H 2.144045 1.083524 2.470276 3.076164 1.831415 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 -1.319779 0.703371 -0.290543 2 6 0 -0.445456 1.435059 0.491173 3 1 0 -1.865813 1.213655 -1.081671 4 1 0 -0.388196 2.514498 0.380009 5 1 0 -0.123750 1.064557 1.457026 6 6 0 -1.319859 -0.703254 -0.290486 7 6 0 -0.445593 -1.434971 0.491266 8 1 0 -1.865963 -1.213542 -1.081563 9 1 0 -0.388401 -2.514422 0.380188 10 1 0 -0.123737 -1.064385 1.457037 11 6 0 1.572307 0.692719 -0.228088 12 6 0 1.572136 -0.692895 -0.228289 13 1 0 1.468560 1.235177 -1.160294 14 1 0 2.068635 1.236135 0.570002 15 1 0 2.068197 -1.236744 0.569661 16 1 0 1.467932 -1.235099 -1.160588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3462800 3.4730566 2.2645577 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2566863894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000012 0.001630 -0.000126 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880276 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0102 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 -0.000566522 -0.000396041 0.000138842 2 6 0.000797576 0.000165738 -0.000397717 3 1 -0.000257601 0.000238626 -0.000367861 4 1 -0.000176758 0.000451140 0.000101325 5 1 -0.000141277 -0.000028242 0.000506786 6 6 -0.000565211 0.000395975 0.000140259 7 6 0.000796200 -0.000160850 -0.000399585 8 1 -0.000258271 -0.000238867 -0.000367688 9 1 -0.000179867 -0.000451131 0.000101713 10 1 -0.000145489 0.000026340 0.000507391 11 6 -0.000252134 0.000261415 0.000234871 12 6 -0.000272834 -0.000266559 0.000241590 13 1 0.000117894 0.000246073 -0.000396550 14 1 0.000480821 0.000143886 0.000179451 15 1 0.000493990 -0.000142292 0.000176467 16 1 0.000129484 -0.000245211 -0.000399296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797576 RMS 0.000342736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910698 RMS 0.000212286 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02878 0.00145 0.00633 0.00711 0.01014 Eigenvalues --- 0.01333 0.01527 0.01713 0.01904 0.02225 Eigenvalues --- 0.02281 0.02293 0.02585 0.02836 0.03006 Eigenvalues --- 0.03707 0.04513 0.04660 0.05087 0.05190 Eigenvalues --- 0.05772 0.05891 0.05957 0.07117 0.10645 Eigenvalues --- 0.12460 0.12571 0.16365 0.33103 0.33823 Eigenvalues --- 0.35620 0.36760 0.38099 0.38453 0.38721 Eigenvalues --- 0.38827 0.38991 0.39489 0.39530 0.48317 Eigenvalues --- 0.48620 0.53271 Eigenvectors required to have negative eigenvalues: R6 R12 D47 D51 D25 1 0.53002 0.52993 0.18039 -0.18034 -0.16974 D5 D2 D28 D57 D54 1 0.16973 0.14801 -0.14801 0.13427 -0.13402 RFO step: Lambda0=1.308470160D-06 Lambda=-3.13058193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351720 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 0.00091 0.00000 0.00118 0.00118 2.61344 R2 2.05661 0.00051 0.00000 0.00145 0.00145 2.05806 R3 2.65814 0.00033 0.00000 0.00115 0.00115 2.65929 R4 2.05349 0.00043 0.00000 0.00121 0.00121 2.05469 R5 2.04723 0.00040 0.00000 0.00127 0.00127 2.04850 R6 4.28421 0.00019 0.00000 0.01000 0.01000 4.29421 R7 4.48100 0.00018 0.00000 0.01496 0.01497 4.49597 R8 2.61226 0.00091 0.00000 0.00118 0.00118 2.61344 R9 2.05661 0.00051 0.00000 0.00145 0.00145 2.05806 R10 2.05348 0.00043 0.00000 0.00121 0.00121 2.05469 R11 2.04723 0.00040 0.00000 0.00127 0.00127 2.04850 R12 4.28417 0.00019 0.00000 0.00995 0.00995 4.29412 R13 4.48057 0.00018 0.00000 0.01531 0.01532 4.49589 R14 2.61843 0.00075 0.00000 0.00055 0.00055 2.61898 R15 2.04757 0.00045 0.00000 0.00125 0.00125 2.04882 R16 2.05154 0.00036 0.00000 0.00121 0.00121 2.05275 R17 2.05153 0.00036 0.00000 0.00123 0.00122 2.05275 R18 2.04756 0.00045 0.00000 0.00125 0.00125 2.04882 A1 2.07172 0.00001 0.00000 -0.00051 -0.00051 2.07121 A2 2.12860 -0.00001 0.00000 0.00121 0.00121 2.12980 A3 2.05881 -0.00001 0.00000 -0.00085 -0.00085 2.05796 A4 2.09586 -0.00002 0.00000 -0.00090 -0.00092 2.09494 A5 2.10711 -0.00004 0.00000 -0.00109 -0.00109 2.10602 A6 1.78258 0.00015 0.00000 0.00209 0.00209 1.78467 A7 1.99905 -0.00003 0.00000 -0.00071 -0.00072 1.99833 A8 1.81926 0.00014 0.00000 0.00390 0.00390 1.82316 A9 1.47723 -0.00007 0.00000 0.00015 0.00015 1.47738 A10 1.48700 0.00005 0.00000 0.00079 0.00079 1.48779 A11 2.12859 -0.00001 0.00000 0.00121 0.00121 2.12980 A12 2.05882 -0.00001 0.00000 -0.00085 -0.00085 2.05797 A13 2.07172 0.00001 0.00000 -0.00051 -0.00051 2.07121 A14 2.09589 -0.00003 0.00000 -0.00094 -0.00095 2.09494 A15 2.10712 -0.00004 0.00000 -0.00110 -0.00110 2.10602 A16 1.78251 0.00015 0.00000 0.00217 0.00217 1.78468 A17 1.99906 -0.00003 0.00000 -0.00073 -0.00073 1.99833 A18 1.81921 0.00014 0.00000 0.00393 0.00394 1.82315 A19 1.47722 -0.00008 0.00000 0.00018 0.00018 1.47740 A20 1.48684 0.00006 0.00000 0.00091 0.00091 1.48775 A21 1.90432 0.00005 0.00000 0.00008 0.00008 1.90440 A22 1.59460 0.00002 0.00000 -0.00100 -0.00100 1.59360 A23 1.58056 0.00004 0.00000 0.00322 0.00322 1.58378 A24 2.09498 -0.00003 0.00000 0.00037 0.00037 2.09535 A25 2.09522 -0.00002 0.00000 -0.00086 -0.00087 2.09436 A26 2.01048 0.00000 0.00000 -0.00049 -0.00049 2.00998 A27 1.90434 0.00004 0.00000 0.00009 0.00008 1.90442 A28 1.58021 0.00004 0.00000 0.00353 0.00353 1.58374 A29 1.59450 0.00002 0.00000 -0.00088 -0.00088 1.59362 A30 2.09531 -0.00002 0.00000 -0.00095 -0.00095 2.09436 A31 2.09502 -0.00003 0.00000 0.00032 0.00032 2.09535 A32 2.01053 0.00000 0.00000 -0.00054 -0.00054 2.00998 A33 1.38583 -0.00004 0.00000 -0.00205 -0.00206 1.38377 A34 1.38599 -0.00004 0.00000 -0.00221 -0.00221 1.38378 D1 0.10975 0.00015 0.00000 0.00416 0.00415 0.11390 D2 2.80650 -0.00011 0.00000 -0.00303 -0.00302 2.80348 D3 -1.88926 -0.00011 0.00000 -0.00184 -0.00184 -1.89110 D4 3.01259 0.00009 0.00000 0.00327 0.00326 3.01585 D5 -0.57384 -0.00017 0.00000 -0.00391 -0.00391 -0.57776 D6 1.01358 -0.00018 0.00000 -0.00272 -0.00273 1.01085 D7 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 -2.90454 0.00006 0.00000 0.00085 0.00085 -2.90369 D9 2.90450 -0.00006 0.00000 -0.00082 -0.00082 2.90368 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 2.12984 0.00016 0.00000 0.00104 0.00104 2.13087 D12 -1.43346 -0.00008 0.00000 -0.00581 -0.00581 -1.43927 D13 0.36805 0.00004 0.00000 -0.00146 -0.00146 0.36659 D14 -0.86631 0.00011 0.00000 0.00267 0.00267 -0.86364 D15 1.27266 0.00010 0.00000 0.00266 0.00266 1.27533 D16 -2.99964 0.00010 0.00000 0.00224 0.00225 -2.99739 D17 -3.06016 0.00000 0.00000 0.00096 0.00096 -3.05920 D18 -0.92119 -0.00001 0.00000 0.00096 0.00096 -0.92023 D19 1.08970 -0.00001 0.00000 0.00054 0.00054 1.09024 D20 1.23360 0.00005 0.00000 0.00162 0.00162 1.23522 D21 -2.91062 0.00004 0.00000 0.00161 0.00162 -2.90900 D22 -0.89973 0.00004 0.00000 0.00120 0.00120 -0.89853 D23 -0.86495 0.00004 0.00000 0.00194 0.00194 -0.86300 D24 -3.01255 -0.00009 0.00000 -0.00332 -0.00332 -3.01586 D25 0.57374 0.00017 0.00000 0.00403 0.00403 0.57777 D26 -1.01363 0.00018 0.00000 0.00276 0.00276 -1.01087 D27 -0.10972 -0.00016 0.00000 -0.00420 -0.00420 -0.11392 D28 -2.80662 0.00011 0.00000 0.00315 0.00315 -2.80347 D29 1.88920 0.00011 0.00000 0.00188 0.00188 1.89108 D30 -2.12991 -0.00016 0.00000 -0.00101 -0.00101 -2.13092 D31 1.43324 0.00008 0.00000 0.00600 0.00600 1.43924 D32 -0.36822 -0.00004 0.00000 0.00161 0.00160 -0.36662 D33 0.86677 -0.00011 0.00000 -0.00306 -0.00306 0.86371 D34 3.00005 -0.00010 0.00000 -0.00260 -0.00261 2.99744 D35 -1.27221 -0.00010 0.00000 -0.00306 -0.00306 -1.27527 D36 3.06060 0.00000 0.00000 -0.00135 -0.00134 3.05926 D37 -1.08931 0.00001 0.00000 -0.00089 -0.00088 -1.09019 D38 0.92162 0.00001 0.00000 -0.00134 -0.00134 0.92028 D39 -1.23314 -0.00005 0.00000 -0.00201 -0.00201 -1.23515 D40 0.90014 -0.00004 0.00000 -0.00155 -0.00155 0.89858 D41 2.91106 -0.00004 0.00000 -0.00201 -0.00201 2.90905 D42 0.86541 -0.00004 0.00000 -0.00236 -0.00236 0.86305 D43 -0.00026 0.00000 0.00000 0.00022 0.00022 -0.00003 D44 -1.78465 -0.00008 0.00000 -0.00380 -0.00379 -1.78845 D45 1.80191 0.00004 0.00000 -0.00067 -0.00067 1.80124 D46 -1.80252 -0.00004 0.00000 0.00125 0.00125 -1.80127 D47 2.69627 -0.00012 0.00000 -0.00277 -0.00277 2.69350 D48 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D49 1.78453 0.00007 0.00000 0.00389 0.00388 1.78841 D50 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D51 -2.69649 0.00012 0.00000 0.00299 0.00299 -2.69350 D52 0.37086 0.00005 0.00000 -0.00127 -0.00127 0.36959 D53 -1.59392 -0.00003 0.00000 -0.00318 -0.00317 -1.59709 D54 1.97256 0.00009 0.00000 -0.00088 -0.00088 1.97169 D55 -0.37101 -0.00005 0.00000 0.00140 0.00140 -0.36962 D56 1.59359 0.00003 0.00000 0.00349 0.00348 1.59707 D57 -1.97244 -0.00009 0.00000 0.00073 0.00073 -1.97171 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.013151 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-1.501567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324136 0.704065 -0.284994 2 6 0 -0.445413 1.437200 0.491514 3 1 0 -1.874524 1.214095 -1.074321 4 1 0 -0.392309 2.517520 0.380607 5 1 0 -0.121220 1.068097 1.457825 6 6 0 -1.324606 -0.703172 -0.285031 7 6 0 -0.446360 -1.436929 0.491431 8 1 0 -1.875339 -1.212794 -1.074381 9 1 0 -0.393985 -2.517279 0.380475 10 1 0 -0.121921 -1.068092 1.457761 11 6 0 1.575451 0.692410 -0.233180 12 6 0 1.574954 -0.693493 -0.233244 13 1 0 1.469062 1.235480 -1.165499 14 1 0 2.076887 1.235293 0.562949 15 1 0 2.076001 -1.236810 0.562833 16 1 0 1.468178 -1.236400 -1.165614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382970 0.000000 3 H 1.089080 2.131661 0.000000 4 H 2.144748 1.087296 2.452080 0.000000 5 H 2.148707 1.084017 3.083368 1.826120 0.000000 6 C 1.407236 2.440737 2.145064 3.418348 2.760992 7 C 2.440733 2.874129 3.393989 3.956371 2.704586 8 H 2.145065 3.393993 2.426889 4.269849 3.832945 9 H 3.418345 3.956372 4.269846 5.034800 3.753666 10 H 2.760988 2.704582 3.832941 3.753662 2.136189 11 C 2.900073 2.272396 3.589151 2.753152 2.424733 12 C 3.218784 3.024403 4.030534 3.815435 2.973201 13 H 2.976515 2.539999 3.344898 2.738389 3.072269 14 H 3.545161 2.531376 4.277237 2.788240 2.379166 15 H 4.005837 3.675995 4.928880 4.496749 3.307776 16 H 3.512536 3.681853 4.145710 4.465885 3.836577 6 7 8 9 10 6 C 0.000000 7 C 1.382971 0.000000 8 H 1.089080 2.131663 0.000000 9 H 2.144747 1.087296 2.452080 0.000000 10 H 2.148707 1.084018 3.083368 1.826119 0.000000 11 C 3.218800 3.024379 4.030556 3.815411 2.973167 12 C 2.900039 2.272348 3.589110 2.753102 2.424708 13 H 3.512574 3.681852 4.145766 4.465891 3.836556 14 H 4.005855 3.675957 4.928902 4.496699 3.307722 15 H 3.545106 2.531295 4.277165 2.788134 2.379123 16 H 2.976475 2.539974 3.344845 2.738375 3.072269 11 12 13 14 15 11 C 0.000000 12 C 1.385904 0.000000 13 H 1.084187 2.145053 0.000000 14 H 1.086269 2.146177 1.832207 0.000000 15 H 2.146177 1.086269 3.076967 2.472103 0.000000 16 H 2.145052 1.084187 2.471880 3.076966 1.832206 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 -1.322670 0.703583 -0.289989 2 6 0 -0.447116 1.437063 0.489767 3 1 0 -1.870296 1.213387 -1.081382 4 1 0 -0.393992 2.517399 0.379021 5 1 0 -0.126397 1.068110 1.457293 6 6 0 -1.322630 -0.703653 -0.289978 7 6 0 -0.447020 -1.437065 0.489780 8 1 0 -1.870229 -1.213502 -1.081360 9 1 0 -0.393840 -2.517401 0.379057 10 1 0 -0.126322 -1.068078 1.457301 11 6 0 1.576707 0.692984 -0.227358 12 6 0 1.576714 -0.692920 -0.227376 13 1 0 1.473600 1.235984 -1.160086 14 1 0 2.074972 1.236075 0.570618 15 1 0 2.074984 -1.236028 0.570584 16 1 0 1.473613 -1.235896 -1.160119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405986 3.4580788 2.2556204 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9867143243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-4512.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000214 -0.000044 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.543896462 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0103 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 -0.000036262 -0.000017550 0.000012820 2 6 0.000002681 0.000017178 -0.000028282 3 1 -0.000002210 0.000003795 -0.000004229 4 1 -0.000010523 0.000006685 0.000013101 5 1 -0.000010959 0.000012722 0.000008763 6 6 -0.000036125 0.000018454 0.000012995 7 6 0.000001601 -0.000017573 -0.000027706 8 1 -0.000002082 -0.000003730 -0.000004325 9 1 -0.000010369 -0.000006713 0.000013112 10 1 -0.000011430 -0.000012889 0.000008644 11 6 0.000028288 -0.000006872 0.000003825 12 6 0.000028622 0.000006215 0.000004390 13 1 0.000001677 0.000001018 -0.000002405 14 1 0.000026741 -0.000007316 -0.000003892 15 1 0.000028568 0.000007581 -0.000004455 16 1 0.000001781 -0.000001006 -0.000002354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036262 RMS 0.000014913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040550 RMS 0.000009641 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02919 0.00145 0.00633 0.00716 0.01014 Eigenvalues --- 0.01301 0.01527 0.01714 0.01904 0.02225 Eigenvalues --- 0.02280 0.02293 0.02554 0.02836 0.03003 Eigenvalues --- 0.03706 0.04412 0.04660 0.05068 0.05190 Eigenvalues --- 0.05753 0.05889 0.05957 0.07117 0.10635 Eigenvalues --- 0.12460 0.12571 0.16365 0.33102 0.33822 Eigenvalues --- 0.35619 0.36761 0.38092 0.38453 0.38722 Eigenvalues --- 0.38827 0.38986 0.39489 0.39529 0.48273 Eigenvalues --- 0.48619 0.53259 Eigenvectors required to have negative eigenvalues: R12 R6 D47 D51 D25 1 0.53387 0.53380 0.17771 -0.17769 -0.16631 D5 D28 D2 D57 D54 1 0.16628 -0.14542 0.14541 0.13395 -0.13376 RFO step: Lambda0=4.278396968D-08 Lambda=-2.24875087D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027872 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61344 0.00003 0.00000 0.00014 0.00014 2.61358 R2 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R3 2.65929 0.00000 0.00000 -0.00008 -0.00008 2.65921 R4 2.05469 0.00000 0.00000 0.00002 0.00002 2.05472 R5 2.04850 0.00000 0.00000 0.00003 0.00003 2.04852 R6 4.29421 0.00004 0.00000 -0.00010 -0.00010 4.29411 R7 4.49597 0.00002 0.00000 0.00135 0.00135 4.49732 R8 2.61344 0.00003 0.00000 0.00014 0.00014 2.61358 R9 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R10 2.05469 0.00000 0.00000 0.00002 0.00002 2.05472 R11 2.04850 0.00000 0.00000 0.00003 0.00003 2.04852 R12 4.29412 0.00004 0.00000 -0.00002 -0.00002 4.29410 R13 4.49589 0.00002 0.00000 0.00142 0.00142 4.49731 R14 2.61898 0.00001 0.00000 0.00012 0.00012 2.61910 R15 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R16 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R17 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R18 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 A1 2.07121 0.00000 0.00000 -0.00005 -0.00005 2.07115 A2 2.12980 0.00000 0.00000 0.00006 0.00006 2.12987 A3 2.05796 0.00000 0.00000 -0.00004 -0.00004 2.05793 A4 2.09494 0.00000 0.00000 -0.00010 -0.00010 2.09485 A5 2.10602 0.00000 0.00000 -0.00010 -0.00010 2.10592 A6 1.78467 0.00002 0.00000 0.00032 0.00032 1.78499 A7 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A8 1.82316 0.00001 0.00000 0.00030 0.00030 1.82346 A9 1.47738 -0.00001 0.00000 0.00019 0.00019 1.47757 A10 1.48779 0.00001 0.00000 -0.00007 -0.00007 1.48772 A11 2.12980 0.00000 0.00000 0.00007 0.00007 2.12987 A12 2.05797 0.00000 0.00000 -0.00004 -0.00004 2.05793 A13 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A14 2.09494 0.00000 0.00000 -0.00009 -0.00009 2.09485 A15 2.10602 0.00000 0.00000 -0.00009 -0.00009 2.10592 A16 1.78468 0.00002 0.00000 0.00032 0.00032 1.78499 A17 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A18 1.82315 0.00001 0.00000 0.00031 0.00031 1.82346 A19 1.47740 -0.00001 0.00000 0.00017 0.00017 1.47757 A20 1.48775 0.00001 0.00000 -0.00004 -0.00004 1.48771 A21 1.90440 0.00000 0.00000 0.00004 0.00004 1.90444 A22 1.59360 0.00000 0.00000 -0.00004 -0.00004 1.59356 A23 1.58378 0.00000 0.00000 0.00063 0.00063 1.58441 A24 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A25 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A26 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A27 1.90442 0.00000 0.00000 0.00002 0.00002 1.90445 A28 1.58374 0.00001 0.00000 0.00067 0.00067 1.58441 A29 1.59362 0.00000 0.00000 -0.00006 -0.00006 1.59356 A30 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A31 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A32 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 1.38377 0.00000 0.00000 -0.00047 -0.00047 1.38330 A34 1.38378 0.00000 0.00000 -0.00049 -0.00049 1.38330 D1 0.11390 0.00001 0.00000 0.00034 0.00034 0.11425 D2 2.80348 0.00000 0.00000 -0.00062 -0.00062 2.80285 D3 -1.89110 -0.00001 0.00000 -0.00023 -0.00023 -1.89133 D4 3.01585 0.00001 0.00000 0.00021 0.00021 3.01606 D5 -0.57776 -0.00001 0.00000 -0.00076 -0.00076 -0.57851 D6 1.01085 -0.00002 0.00000 -0.00036 -0.00036 1.01049 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.90369 0.00001 0.00000 0.00014 0.00014 -2.90355 D9 2.90368 -0.00001 0.00000 -0.00012 -0.00012 2.90355 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.13087 0.00001 0.00000 0.00032 0.00032 2.13120 D12 -1.43927 -0.00001 0.00000 -0.00057 -0.00057 -1.43984 D13 0.36659 0.00000 0.00000 -0.00016 -0.00016 0.36643 D14 -0.86364 0.00001 0.00000 0.00028 0.00028 -0.86336 D15 1.27533 0.00001 0.00000 0.00023 0.00023 1.27555 D16 -2.99739 0.00001 0.00000 0.00022 0.00022 -2.99717 D17 -3.05920 0.00000 0.00000 0.00009 0.00009 -3.05910 D18 -0.92023 0.00000 0.00000 0.00005 0.00005 -0.92018 D19 1.09024 0.00000 0.00000 0.00003 0.00003 1.09028 D20 1.23522 0.00001 0.00000 0.00022 0.00022 1.23544 D21 -2.90900 0.00000 0.00000 0.00017 0.00017 -2.90883 D22 -0.89853 0.00001 0.00000 0.00016 0.00016 -0.89837 D23 -0.86300 0.00000 0.00000 0.00040 0.00040 -0.86260 D24 -3.01586 -0.00001 0.00000 -0.00020 -0.00020 -3.01606 D25 0.57777 0.00001 0.00000 0.00074 0.00074 0.57851 D26 -1.01087 0.00002 0.00000 0.00037 0.00037 -1.01049 D27 -0.11392 -0.00001 0.00000 -0.00033 -0.00033 -0.11425 D28 -2.80347 0.00000 0.00000 0.00061 0.00061 -2.80285 D29 1.89108 0.00001 0.00000 0.00024 0.00024 1.89132 D30 -2.13092 -0.00001 0.00000 -0.00028 -0.00028 -2.13120 D31 1.43924 0.00001 0.00000 0.00059 0.00059 1.43983 D32 -0.36662 0.00000 0.00000 0.00018 0.00018 -0.36643 D33 0.86371 -0.00001 0.00000 -0.00033 -0.00033 0.86337 D34 2.99744 -0.00001 0.00000 -0.00026 -0.00026 2.99718 D35 -1.27527 -0.00001 0.00000 -0.00027 -0.00027 -1.27555 D36 3.05926 0.00000 0.00000 -0.00015 -0.00015 3.05911 D37 -1.09019 0.00000 0.00000 -0.00008 -0.00008 -1.09027 D38 0.92028 0.00000 0.00000 -0.00009 -0.00009 0.92019 D39 -1.23515 -0.00001 0.00000 -0.00028 -0.00028 -1.23543 D40 0.89858 -0.00001 0.00000 -0.00021 -0.00021 0.89838 D41 2.90905 0.00000 0.00000 -0.00022 -0.00022 2.90884 D42 0.86305 0.00000 0.00000 -0.00045 -0.00045 0.86261 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D44 -1.78845 -0.00001 0.00000 -0.00073 -0.00073 -1.78917 D45 1.80124 0.00000 0.00000 -0.00004 -0.00004 1.80119 D46 -1.80127 0.00000 0.00000 0.00007 0.00007 -1.80120 D47 2.69350 0.00000 0.00000 -0.00068 -0.00068 2.69282 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 1.78841 0.00001 0.00000 0.00076 0.00076 1.78916 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.69350 0.00000 0.00000 0.00068 0.00068 -2.69282 D52 0.36959 0.00000 0.00000 -0.00012 -0.00012 0.36947 D53 -1.59709 -0.00001 0.00000 -0.00052 -0.00052 -1.59761 D54 1.97169 0.00000 0.00000 0.00013 0.00013 1.97182 D55 -0.36962 0.00000 0.00000 0.00014 0.00014 -0.36948 D56 1.59707 0.00001 0.00000 0.00054 0.00054 1.59761 D57 -1.97171 0.00000 0.00000 -0.00011 -0.00011 -1.97182 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001254 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.104565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,5) 1.084 -DE/DX = 0.0 ! ! R6 R(2,11) 2.2724 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3792 -DE/DX = 0.0 ! ! R8 R(6,7) 1.383 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(7,10) 1.084 -DE/DX = 0.0 ! ! R12 R(7,12) 2.2723 -DE/DX = 0.0 ! ! R13 R(10,15) 2.3791 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3859 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6714 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0287 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.9126 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.0314 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.666 -DE/DX = 0.0 ! ! A6 A(1,2,11) 102.254 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4961 -DE/DX = 0.0 ! ! A8 A(4,2,11) 104.4591 -DE/DX = 0.0 ! ! A9 A(5,2,11) 84.6478 -DE/DX = 0.0 ! ! A10 A(2,5,14) 85.2441 -DE/DX = 0.0 ! ! A11 A(1,6,7) 122.0283 -DE/DX = 0.0 ! ! A12 A(1,6,8) 117.9128 -DE/DX = 0.0 ! ! A13 A(7,6,8) 118.6715 -DE/DX = 0.0 ! ! A14 A(6,7,9) 120.0313 -DE/DX = 0.0 ! ! A15 A(6,7,10) 120.6658 -DE/DX = 0.0 ! ! A16 A(6,7,12) 102.2545 -DE/DX = 0.0 ! ! A17 A(9,7,10) 114.496 -DE/DX = 0.0 ! ! A18 A(9,7,12) 104.4588 -DE/DX = 0.0 ! ! A19 A(10,7,12) 84.6488 -DE/DX = 0.0 ! ! A20 A(7,10,15) 85.2418 -DE/DX = 0.0 ! ! A21 A(2,11,12) 109.1141 -DE/DX = 0.0 ! ! A22 A(2,11,13) 91.3065 -DE/DX = 0.0 ! ! A23 A(2,11,14) 90.7439 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.0547 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9978 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1635 -DE/DX = 0.0 ! ! A27 A(7,12,11) 109.1153 -DE/DX = 0.0 ! ! A28 A(7,12,15) 90.7417 -DE/DX = 0.0 ! ! A29 A(7,12,16) 91.3076 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9979 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.0546 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1635 -DE/DX = 0.0 ! ! A33 A(5,14,11) 79.2842 -DE/DX = 0.0 ! ! A34 A(10,15,12) 79.285 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 6.5261 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 160.6273 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -108.3519 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 172.7957 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -33.103 -DE/DX = 0.0 ! ! D6 D(6,1,2,11) 57.9177 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0007 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -166.3694 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 166.3683 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,5,14) 122.0901 -DE/DX = 0.0 ! ! D12 D(4,2,5,14) -82.4638 -DE/DX = 0.0 ! ! D13 D(11,2,5,14) 21.0041 -DE/DX = 0.0 ! ! D14 D(1,2,11,12) -49.483 -DE/DX = 0.0 ! ! D15 D(1,2,11,13) 73.0708 -DE/DX = 0.0 ! ! D16 D(1,2,11,14) -171.7377 -DE/DX = 0.0 ! ! D17 D(4,2,11,12) -175.279 -DE/DX = 0.0 ! ! D18 D(4,2,11,13) -52.7252 -DE/DX = 0.0 ! ! D19 D(4,2,11,14) 62.4663 -DE/DX = 0.0 ! ! D20 D(5,2,11,12) 70.7728 -DE/DX = 0.0 ! ! D21 D(5,2,11,13) -166.6735 -DE/DX = 0.0 ! ! D22 D(5,2,11,14) -51.482 -DE/DX = 0.0 ! ! D23 D(2,5,14,11) -49.4465 -DE/DX = 0.0 ! ! D24 D(1,6,7,9) -172.7963 -DE/DX = 0.0 ! ! D25 D(1,6,7,10) 33.1038 -DE/DX = 0.0 ! ! D26 D(1,6,7,12) -57.9184 -DE/DX = 0.0 ! ! D27 D(8,6,7,9) -6.5271 -DE/DX = 0.0 ! ! D28 D(8,6,7,10) -160.627 -DE/DX = 0.0 ! ! D29 D(8,6,7,12) 108.3508 -DE/DX = 0.0 ! ! D30 D(6,7,10,15) -122.0926 -DE/DX = 0.0 ! ! D31 D(9,7,10,15) 82.4625 -DE/DX = 0.0 ! ! D32 D(12,7,10,15) -21.0055 -DE/DX = 0.0 ! ! D33 D(6,7,12,11) 49.4867 -DE/DX = 0.0 ! ! D34 D(6,7,12,15) 171.7409 -DE/DX = 0.0 ! ! D35 D(6,7,12,16) -73.0677 -DE/DX = 0.0 ! ! D36 D(9,7,12,11) 175.2826 -DE/DX = 0.0 ! ! D37 D(9,7,12,15) -62.4633 -DE/DX = 0.0 ! ! D38 D(9,7,12,16) 52.7282 -DE/DX = 0.0 ! ! D39 D(10,7,12,11) -70.7691 -DE/DX = 0.0 ! ! D40 D(10,7,12,15) 51.4851 -DE/DX = 0.0 ! ! D41 D(10,7,12,16) 166.6765 -DE/DX = 0.0 ! ! D42 D(7,10,15,12) 49.4494 -DE/DX = 0.0 ! ! D43 D(2,11,12,7) -0.002 -DE/DX = 0.0 ! ! D44 D(2,11,12,15) -102.4704 -DE/DX = 0.0 ! ! D45 D(2,11,12,16) 103.2034 -DE/DX = 0.0 ! ! D46 D(13,11,12,7) -103.2052 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 154.3263 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D49 D(14,11,12,7) 102.4683 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0001 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -154.3263 -DE/DX = 0.0 ! ! D52 D(2,11,14,5) 21.1761 -DE/DX = 0.0 ! ! D53 D(12,11,14,5) -91.5066 -DE/DX = 0.0 ! ! D54 D(13,11,14,5) 112.9693 -DE/DX = 0.0 ! ! D55 D(7,12,15,10) -21.1774 -DE/DX = 0.0 ! ! D56 D(11,12,15,10) 91.5053 -DE/DX = 0.0 ! ! D57 D(16,12,15,10) -112.9709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324136 0.704065 -0.284994 2 6 0 -0.445413 1.437200 0.491514 3 1 0 -1.874524 1.214095 -1.074321 4 1 0 -0.392309 2.517520 0.380607 5 1 0 -0.121220 1.068097 1.457825 6 6 0 -1.324606 -0.703172 -0.285031 7 6 0 -0.446360 -1.436929 0.491431 8 1 0 -1.875339 -1.212794 -1.074381 9 1 0 -0.393985 -2.517279 0.380475 10 1 0 -0.121921 -1.068092 1.457761 11 6 0 1.575451 0.692410 -0.233180 12 6 0 1.574954 -0.693493 -0.233244 13 1 0 1.469062 1.235480 -1.165499 14 1 0 2.076887 1.235293 0.562949 15 1 0 2.076001 -1.236810 0.562833 16 1 0 1.468178 -1.236400 -1.165614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382970 0.000000 3 H 1.089080 2.131661 0.000000 4 H 2.144748 1.087296 2.452080 0.000000 5 H 2.148707 1.084017 3.083368 1.826120 0.000000 6 C 1.407236 2.440737 2.145064 3.418348 2.760992 7 C 2.440733 2.874129 3.393989 3.956371 2.704586 8 H 2.145065 3.393993 2.426889 4.269849 3.832945 9 H 3.418345 3.956372 4.269846 5.034800 3.753666 10 H 2.760988 2.704582 3.832941 3.753662 2.136189 11 C 2.900073 2.272396 3.589151 2.753152 2.424733 12 C 3.218784 3.024403 4.030534 3.815435 2.973201 13 H 2.976515 2.539999 3.344898 2.738389 3.072269 14 H 3.545161 2.531376 4.277237 2.788240 2.379166 15 H 4.005837 3.675995 4.928880 4.496749 3.307776 16 H 3.512536 3.681853 4.145710 4.465885 3.836577 6 7 8 9 10 6 C 0.000000 7 C 1.382971 0.000000 8 H 1.089080 2.131663 0.000000 9 H 2.144747 1.087296 2.452080 0.000000 10 H 2.148707 1.084018 3.083368 1.826119 0.000000 11 C 3.218800 3.024379 4.030556 3.815411 2.973167 12 C 2.900039 2.272348 3.589110 2.753102 2.424708 13 H 3.512574 3.681852 4.145766 4.465891 3.836556 14 H 4.005855 3.675957 4.928902 4.496699 3.307722 15 H 3.545106 2.531295 4.277165 2.788134 2.379123 16 H 2.976475 2.539974 3.344845 2.738375 3.072269 11 12 13 14 15 11 C 0.000000 12 C 1.385904 0.000000 13 H 1.084187 2.145053 0.000000 14 H 1.086269 2.146177 1.832207 0.000000 15 H 2.146177 1.086269 3.076967 2.472103 0.000000 16 H 2.145052 1.084187 2.471880 3.076966 1.832206 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 -1.322670 0.703583 -0.289989 2 6 0 -0.447116 1.437063 0.489767 3 1 0 -1.870296 1.213387 -1.081382 4 1 0 -0.393992 2.517399 0.379021 5 1 0 -0.126397 1.068110 1.457293 6 6 0 -1.322630 -0.703653 -0.289978 7 6 0 -0.447020 -1.437065 0.489780 8 1 0 -1.870229 -1.213502 -1.081360 9 1 0 -0.393840 -2.517401 0.379057 10 1 0 -0.126322 -1.068078 1.457301 11 6 0 1.576707 0.692984 -0.227358 12 6 0 1.576714 -0.692920 -0.227376 13 1 0 1.473600 1.235984 -1.160086 14 1 0 2.074972 1.236075 0.570618 15 1 0 2.074984 -1.236028 0.570584 16 1 0 1.473613 -1.235896 -1.160119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405986 3.4580788 2.2556204 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51484 -0.48500 -0.45844 -0.42158 Alpha occ. eigenvalues -- -0.40128 -0.39989 -0.36128 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22107 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01963 0.09610 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14391 0.14670 0.15218 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25002 0.29352 0.32432 Alpha virt. eigenvalues -- 0.36491 0.43185 0.46601 0.50501 0.52393 Alpha virt. eigenvalues -- 0.55562 0.57712 0.58424 0.61578 0.62708 Alpha virt. eigenvalues -- 0.64309 0.65788 0.67236 0.67544 0.73022 Alpha virt. eigenvalues -- 0.74531 0.82102 0.85461 0.86439 0.86465 Alpha virt. eigenvalues -- 0.86722 0.88481 0.89384 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96128 0.98970 1.00765 1.05964 1.07049 Alpha virt. eigenvalues -- 1.11173 1.16095 1.23223 1.28847 1.38688 Alpha virt. eigenvalues -- 1.39798 1.49548 1.52984 1.60929 1.61231 Alpha virt. eigenvalues -- 1.73957 1.76489 1.82989 1.92179 1.93229 Alpha virt. eigenvalues -- 1.96059 1.97573 1.99272 2.03553 2.05350 Alpha virt. eigenvalues -- 2.09036 2.13043 2.19542 2.19781 2.25202 Alpha virt. eigenvalues -- 2.27791 2.27839 2.43201 2.52867 2.57665 Alpha virt. eigenvalues -- 2.60467 2.60926 2.67155 2.70080 2.87026 Alpha virt. eigenvalues -- 3.05011 4.12016 4.22903 4.27923 4.28741 Alpha virt. eigenvalues -- 4.43251 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789009 0.564665 0.369503 -0.026897 -0.029604 0.546326 2 C 0.564665 5.097629 -0.059613 0.362280 0.370658 -0.043041 3 H 0.369503 -0.059613 0.617446 -0.007311 0.005452 -0.045300 4 H -0.026897 0.362280 -0.007311 0.573324 -0.043168 0.005468 5 H -0.029604 0.370658 0.005452 -0.043168 0.564551 -0.013402 6 C 0.546326 -0.043041 -0.045300 0.005468 -0.013402 4.789014 7 C -0.043041 -0.030629 0.006654 0.000390 0.005838 0.564663 8 H -0.045300 0.006654 -0.008002 -0.000159 -0.000012 0.369503 9 H 0.005468 0.000390 -0.000159 -0.000007 -0.000092 -0.026898 10 H -0.013402 0.005838 -0.000012 -0.000092 0.005138 -0.029604 11 C -0.013610 0.090469 0.000600 -0.004592 -0.013426 -0.022219 12 C -0.022219 -0.014190 -0.000100 0.000938 -0.006335 -0.013613 13 H -0.002510 -0.006992 0.000400 -0.000781 0.000917 0.000447 14 H 0.000308 -0.008631 -0.000044 0.000387 -0.002770 0.000524 15 H 0.000524 0.000868 0.000006 -0.000025 0.000433 0.000308 16 H 0.000447 0.000600 -0.000006 -0.000023 -0.000001 -0.002510 7 8 9 10 11 12 1 C -0.043041 -0.045300 0.005468 -0.013402 -0.013610 -0.022219 2 C -0.030629 0.006654 0.000390 0.005838 0.090469 -0.014190 3 H 0.006654 -0.008002 -0.000159 -0.000012 0.000600 -0.000100 4 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004592 0.000938 5 H 0.005838 -0.000012 -0.000092 0.005138 -0.013426 -0.006335 6 C 0.564663 0.369503 -0.026898 -0.029604 -0.022219 -0.013613 7 C 5.097633 -0.059613 0.362280 0.370659 -0.014191 0.090472 8 H -0.059613 0.617446 -0.007311 0.005452 -0.000100 0.000600 9 H 0.362280 -0.007311 0.573325 -0.043168 0.000938 -0.004592 10 H 0.370659 0.005452 -0.043168 0.564552 -0.006336 -0.013428 11 C -0.014191 -0.000100 0.000938 -0.006336 5.022937 0.570494 12 C 0.090472 0.000600 -0.004592 -0.013428 0.570494 5.022937 13 H 0.000600 -0.000006 -0.000023 -0.000001 0.382178 -0.034300 14 H 0.000868 0.000006 -0.000025 0.000434 0.376837 -0.038178 15 H -0.008633 -0.000044 0.000387 -0.002770 -0.038178 0.376837 16 H -0.006994 0.000400 -0.000781 0.000918 -0.034300 0.382178 13 14 15 16 1 C -0.002510 0.000308 0.000524 0.000447 2 C -0.006992 -0.008631 0.000868 0.000600 3 H 0.000400 -0.000044 0.000006 -0.000006 4 H -0.000781 0.000387 -0.000025 -0.000023 5 H 0.000917 -0.002770 0.000433 -0.000001 6 C 0.000447 0.000524 0.000308 -0.002510 7 C 0.000600 0.000868 -0.008633 -0.006994 8 H -0.000006 0.000006 -0.000044 0.000400 9 H -0.000023 -0.000025 0.000387 -0.000781 10 H -0.000001 0.000434 -0.002770 0.000918 11 C 0.382178 0.376837 -0.038178 -0.034300 12 C -0.034300 -0.038178 0.376837 0.382178 13 H 0.553326 -0.042366 0.004827 -0.007938 14 H -0.042366 0.570623 -0.008117 0.004827 15 H 0.004827 -0.008117 0.570623 -0.042366 16 H -0.007938 0.004827 -0.042366 0.553326 Mulliken charges: 1 1 C -0.079665 2 C -0.336955 3 H 0.120485 4 H 0.140268 5 H 0.155822 6 C -0.079665 7 C -0.336955 8 H 0.120485 9 H 0.140268 10 H 0.155824 11 C -0.297500 12 C -0.297498 13 H 0.152223 14 H 0.145318 15 H 0.145321 16 H 0.152224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040820 2 C -0.040865 6 C 0.040821 7 C -0.040864 11 C 0.000042 12 C 0.000046 Electronic spatial extent (au): = 615.1381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3937 Y= 0.0000 Z= 0.0066 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6438 YY= -35.6267 ZZ= -36.6980 XY= -0.0001 XZ= 2.5906 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9876 YY= 2.0295 ZZ= 0.9582 XY= -0.0001 XZ= 2.5906 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6532 YYY= 0.0000 ZZZ= 0.1698 XYY= 1.1194 XXY= 0.0000 XXZ= -1.8801 XZZ= 1.1870 YZZ= 0.0000 YYZ= -1.1642 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1995 YYYY= -313.5530 ZZZZ= -102.6154 XXXY= -0.0002 XXXZ= 16.8086 YYYX= -0.0007 YYYZ= 0.0000 ZZZX= 2.7326 ZZZY= 0.0002 XXYY= -122.2807 XXZZ= -82.8130 YYZZ= -71.9600 XXYZ= 0.0001 YYXZ= 4.1469 ZZXY= 0.0000 N-N= 2.239867143243D+02 E-N=-9.900982596572D+02 KE= 2.321601758263D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP65|FTS|RB3LYP|6-31G(d)|C6H10|ALN09|03-De c-2013|0||# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity|| Title Card Required||0,1|C,-1.3241355113,0.7040645893,-0.2849941033|C, -0.4454125365,1.437199979,0.4915144142|H,-1.8745241661,1.2140948541,-1 .0743214518|H,-0.3923094449,2.5175200236,0.3806073251|H,-0.1212198236, 1.0680969953,1.4578248288|C,-1.3246062857,-0.7031716299,-0.2850307727| C,-0.4463603014,-1.4369287508,0.4914314406|H,-1.8753393309,-1.21279433 92,-1.0743809198|H,-0.3939853039,-2.5172794271,0.3804747915|H,-0.12192 11982,-1.0680915626,1.4577611515|C,1.5754513147,0.6924102894,-0.233180 3679|C,1.5749544692,-0.6934932758,-0.233244379|H,1.4690620857,1.235480 4916,-1.1654985605|H,2.0768868144,1.2352930229,0.5629491454|H,2.076001 2366,-1.2368095625,0.562833365|H,1.4681779818,-1.2363996974,-1.1656139 071||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=4.978e-00 9|RMSF=1.491e-005|Dipole=0.1549153,-0.0000686,0.0020137|Quadrupole=-2. 2068262,1.5088644,0.6979618,0.0011964,1.936969,-0.0006453|PG=C01 [X(C6 H10)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 11:55:34 2013.