Entering Link 1 = C:\G09W\l1.exe PID= 5164. 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 03-Feb-2013 ****************************************** %NoSave %chk=\\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Chair_ts_631G_d_v3.chk %rwf=Chair_ts_631G_d_v3.rwf -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-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=-5,116=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=1,7=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=4,14=-1,18=20/3(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=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------ Chair_ts_631G_d_v3 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97713 1.20627 -0.25622 H 1.30096 2.12542 0.19992 H 0.82322 1.279 -1.31687 C 1.41261 -0.00029 0.27743 C 0.97674 -1.2062 -0.25729 H 1.80302 -0.00089 1.27997 H 1.30078 -2.12598 0.19742 H 0.8218 -1.27756 -1.31787 C -0.97679 -1.20611 0.25723 H -1.30116 -2.12584 -0.19735 H -0.82153 -1.27754 1.31776 C -1.41271 -0.00015 -0.27735 C -0.97693 1.20638 0.25616 H -1.80386 -0.00071 -1.2796 H -1.30086 2.12556 -0.19985 H -0.82268 1.27912 1.31676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4571 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3914 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4569 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3917 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0202 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3916 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.457 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8193 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.993 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.1164 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.5058 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8785 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 82.2122 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.6534 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 101.8772 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3509 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.5562 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5953 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.5075 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1739 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1652 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 119.0029 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8759 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 101.8482 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 127.3221 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 90.4763 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8216 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 87.0735 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 85.5626 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 82.271 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 122.6691 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.5926 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 101.8564 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.5935 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.085 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 82.2507 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.334 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.5807 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.6476 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.486 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8173 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 119.0013 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8785 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.5073 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1691 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1782 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 101.8858 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 43.5955 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 127.3625 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 87.1263 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 82.1918 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 90.5667 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 85.5219 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 122.6311 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.9922 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.8802 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8162 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7347 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.1669 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8652 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.567 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4062 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.1616 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 67.2122 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -92.3556 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 92.5652 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -67.0026 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.8903 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.7821 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 35.7993 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -68.4627 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -67.3403 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -92.5925 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -18.2125 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -164.6312 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 91.1068 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 92.2292 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 66.9771 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 55.0197 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -68.4452 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 91.1505 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -67.3189 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 92.2767 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -92.5712 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 67.0245 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.7869 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -18.1913 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 35.8022 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -164.6022 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 68.3888 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 67.1908 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 92.5442 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.7378 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -35.8671 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -91.2051 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -92.4031 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -67.0497 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.144 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.539 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 0.977132 1.206273 -0.256218 2 1 0 1.300958 2.125425 0.199919 3 1 0 0.823224 1.278996 -1.316866 4 6 0 1.412605 -0.000292 0.277429 5 6 0 0.976743 -1.206200 -0.257290 6 1 0 1.803017 -0.000891 1.279972 7 1 0 1.300783 -2.125976 0.197419 8 1 0 0.821798 -1.277556 -1.317873 9 6 0 -0.976790 -1.206110 0.257225 10 1 0 -1.301156 -2.125839 -0.197350 11 1 0 -0.821531 -1.277542 1.317763 12 6 0 -1.412709 -0.000148 -0.277352 13 6 0 -0.976929 1.206379 0.256157 14 1 0 -1.803861 -0.000708 -1.279601 15 1 0 -1.300860 2.125561 -0.199849 16 1 0 -0.822681 1.279123 1.316758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074221 1.801474 0.000000 4 C 1.389322 2.130058 2.127375 0.000000 5 C 2.412473 3.378444 2.706006 1.389285 0.000000 6 H 2.121134 2.437170 3.056415 1.075878 2.121008 7 H 3.378523 4.251402 3.756988 2.130126 1.075988 8 H 2.705669 3.756803 2.556553 2.127309 1.074214 9 C 3.146590 4.036155 3.448705 2.676493 2.020153 10 H 4.036958 5.000207 4.166438 3.479636 2.457265 11 H 3.447019 4.163498 4.022732 2.775793 2.391583 12 C 2.677170 3.479919 2.777804 2.879267 2.676648 13 C 2.020119 2.456945 2.391699 2.677010 3.146585 14 H 3.199693 4.043429 2.922432 3.573513 3.198451 15 H 2.457136 2.632351 2.544825 3.479934 4.036261 16 H 2.391420 2.544288 3.105637 2.777339 3.448534 6 7 8 9 10 6 H 0.000000 7 H 2.437242 0.000000 8 H 3.056381 1.801486 0.000000 9 C 3.197795 2.457045 2.391852 0.000000 10 H 4.041506 2.631716 2.545995 1.075989 0.000000 11 H 2.918821 2.545433 3.105979 1.074220 1.801448 12 C 3.572975 3.479596 2.776234 1.389296 2.130119 13 C 3.199031 4.036832 3.447161 2.412489 3.378531 14 H 4.422780 4.041926 2.919913 2.121055 2.437245 15 H 4.042984 5.000193 4.163756 3.378457 4.251401 16 H 2.921315 4.166140 4.022710 2.706057 3.757024 11 12 13 14 15 11 H 0.000000 12 C 2.127350 0.000000 13 C 2.705738 1.389332 0.000000 14 H 3.056399 1.075873 2.121186 0.000000 15 H 3.756862 2.130060 1.075996 2.437190 0.000000 16 H 2.556665 2.127405 1.074225 3.056430 1.801446 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 0.977130 1.206275 -0.256218 2 1 0 1.300954 2.125427 0.199919 3 1 0 0.823222 1.278997 -1.316866 4 6 0 1.412605 -0.000290 0.277429 5 6 0 0.976745 -1.206198 -0.257290 6 1 0 1.803017 -0.000888 1.279972 7 1 0 1.300787 -2.125974 0.197419 8 1 0 0.821800 -1.277555 -1.317873 9 6 0 -0.976788 -1.206112 0.257225 10 1 0 -1.301152 -2.125841 -0.197350 11 1 0 -0.821529 -1.277544 1.317763 12 6 0 -1.412709 -0.000151 -0.277352 13 6 0 -0.976931 1.206377 0.256157 14 1 0 -1.803861 -0.000711 -1.279601 15 1 0 -1.300864 2.125559 -0.199849 16 1 0 -0.822683 1.279121 1.316758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905096 4.0342264 2.4716689 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7629908363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554483443 A.U. after 13 cycles Convg = 0.4028D-08 -V/T = 2.0088 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.67D-02 5.02D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 9.36D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.02D-10 1.67D-06. Inverted reduced A of dimension 194 with in-core refinement. 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) (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 -- -10.18066 -10.18065 -10.18064 -10.18063 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80948 -0.75411 -0.69871 -0.63359 Alpha occ. eigenvalues -- -0.55683 -0.54560 -0.47457 -0.45426 -0.43565 Alpha occ. eigenvalues -- -0.40538 -0.37429 -0.36271 -0.35919 -0.35146 Alpha occ. eigenvalues -- -0.33800 -0.25149 -0.19866 Alpha virt. eigenvalues -- 0.00307 0.05046 0.11109 0.11485 0.13346 Alpha virt. eigenvalues -- 0.14414 0.15288 0.15853 0.19325 0.19529 Alpha virt. eigenvalues -- 0.20364 0.20556 0.22950 0.31494 0.32011 Alpha virt. eigenvalues -- 0.36214 0.36522 0.50414 0.50726 0.51344 Alpha virt. eigenvalues -- 0.52537 0.57458 0.57526 0.60767 0.63199 Alpha virt. eigenvalues -- 0.63407 0.65696 0.67283 0.73354 0.75333 Alpha virt. eigenvalues -- 0.80039 0.81745 0.82549 0.85336 0.87114 Alpha virt. eigenvalues -- 0.87617 0.88486 0.91307 0.95035 0.95384 Alpha virt. eigenvalues -- 0.96019 0.97170 0.99103 1.07649 1.17196 Alpha virt. eigenvalues -- 1.18889 1.22798 1.23592 1.37994 1.39784 Alpha virt. eigenvalues -- 1.41872 1.54285 1.56234 1.56411 1.73332 Alpha virt. eigenvalues -- 1.74424 1.74757 1.79700 1.81789 1.90138 Alpha virt. eigenvalues -- 1.99382 2.02583 2.04810 2.07444 2.08775 Alpha virt. eigenvalues -- 2.10247 2.24504 2.27081 2.27311 2.27776 Alpha virt. eigenvalues -- 2.30185 2.31023 2.33060 2.50885 2.54237 Alpha virt. eigenvalues -- 2.60282 2.60526 2.77893 2.81342 2.86777 Alpha virt. eigenvalues -- 2.89733 4.17386 4.27035 4.28238 4.41845 Alpha virt. eigenvalues -- 4.42272 4.51025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088284 0.362215 0.377027 0.566641 -0.046260 -0.054921 2 H 0.362215 0.574626 -0.042434 -0.028280 0.005826 -0.007565 3 H 0.377027 -0.042434 0.571766 -0.033434 -0.009272 0.005998 4 C 0.566641 -0.028280 -0.033434 4.786443 0.566672 0.379940 5 C -0.046260 0.005826 -0.009272 0.566672 5.088327 -0.054925 6 H -0.054921 -0.007565 0.005998 0.379940 -0.054925 0.617897 7 H 0.005825 -0.000231 -0.000096 -0.028267 0.362203 -0.007560 8 H -0.009269 -0.000096 0.005319 -0.033458 0.377022 0.006001 9 C -0.023385 0.000595 -0.000204 -0.038328 0.137359 -0.001138 10 H 0.000595 -0.000002 -0.000044 0.001938 -0.008698 -0.000045 11 H -0.000204 -0.000045 0.000080 -0.006992 -0.020672 0.001564 12 C -0.038311 0.001939 -0.006971 -0.052472 -0.038313 -0.000377 13 C 0.137438 -0.008715 -0.020639 -0.038327 -0.023385 -0.001120 14 H -0.001117 -0.000045 0.001550 -0.000377 -0.001136 0.000027 15 H -0.008703 -0.000768 -0.002036 0.001940 0.000595 -0.000045 16 H -0.020662 -0.002039 0.002263 -0.006985 -0.000205 0.001553 7 8 9 10 11 12 1 C 0.005825 -0.009269 -0.023385 0.000595 -0.000204 -0.038311 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000045 0.001939 3 H -0.000096 0.005319 -0.000204 -0.000044 0.000080 -0.006971 4 C -0.028267 -0.033458 -0.038328 0.001938 -0.006992 -0.052472 5 C 0.362203 0.377022 0.137359 -0.008698 -0.020672 -0.038313 6 H -0.007560 0.006001 -0.001138 -0.000045 0.001564 -0.000377 7 H 0.574589 -0.042429 -0.008710 -0.000774 -0.002028 0.001937 8 H -0.042429 0.571798 -0.020649 -0.002025 0.002265 -0.006978 9 C -0.008710 -0.020649 5.088340 0.362196 0.377035 0.566664 10 H -0.000774 -0.002025 0.362196 0.574599 -0.042436 -0.028265 11 H -0.002028 0.002265 0.377035 -0.042436 0.571826 -0.033458 12 C 0.001937 -0.006978 0.566664 -0.028265 -0.033458 4.786402 13 C 0.000595 -0.000203 -0.046256 0.005825 -0.009267 0.566635 14 H -0.000045 0.001560 -0.054920 -0.007560 0.006000 0.379939 15 H -0.000002 -0.000045 0.005826 -0.000231 -0.000096 -0.028279 16 H -0.000044 0.000080 -0.009269 -0.000097 0.005317 -0.033435 13 14 15 16 1 C 0.137438 -0.001117 -0.008703 -0.020662 2 H -0.008715 -0.000045 -0.000768 -0.002039 3 H -0.020639 0.001550 -0.002036 0.002263 4 C -0.038327 -0.000377 0.001940 -0.006985 5 C -0.023385 -0.001136 0.000595 -0.000205 6 H -0.001120 0.000027 -0.000045 0.001553 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000203 0.001560 -0.000045 0.000080 9 C -0.046256 -0.054920 0.005826 -0.009269 10 H 0.005825 -0.007560 -0.000231 -0.000097 11 H -0.009267 0.006000 -0.000096 0.005317 12 C 0.566635 0.379939 -0.028279 -0.033435 13 C 5.088294 -0.054915 0.362209 0.377040 14 H -0.054915 0.617876 -0.007564 0.005997 15 H 0.362209 -0.007564 0.574633 -0.042440 16 H 0.377040 0.005997 -0.042440 0.571793 Mulliken atomic charges: 1 1 C -0.335193 2 H 0.145018 3 H 0.151128 4 C -0.036654 5 C -0.335137 6 H 0.114714 7 H 0.145037 8 H 0.151108 9 C -0.335155 10 H 0.145024 11 H 0.151111 12 C -0.036657 13 C -0.335209 14 H 0.114729 15 H 0.145006 16 H 0.151131 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039048 4 C 0.078060 5 C -0.038992 9 C -0.039020 12 C 0.078072 13 C -0.039072 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870307 2 H 0.496842 3 H 0.367257 4 C -0.408798 5 C -0.870068 6 H 0.421158 7 H 0.496986 8 H 0.366967 9 C -0.870113 10 H 0.497024 11 H 0.366940 12 C -0.408986 13 C -0.870338 14 H 0.421343 15 H 0.496875 16 H 0.367219 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006209 2 H 0.000000 3 H 0.000000 4 C 0.012360 5 C -0.006115 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006149 10 H 0.000000 11 H 0.000000 12 C 0.012357 13 C -0.006244 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2067 YY= -35.4628 ZZ= -36.1383 XY= 0.0004 XZ= 1.7071 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2708 YY= 2.4732 ZZ= 1.7976 XY= 0.0004 XZ= 1.7071 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0061 YYY= -0.0066 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0047 XXZ= -0.0037 XZZ= 0.0015 YZZ= 0.0040 YYZ= 0.0007 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7159 YYYY= -312.4545 ZZZZ= -90.7432 XXXY= 0.0025 XXXZ= 10.3501 YYYX= 0.0007 YYYZ= -0.0008 ZZZX= 1.5229 ZZZY= -0.0001 XXYY= -110.9217 XXZZ= -72.9796 YYZZ= -69.1459 XXYZ= -0.0002 YYXZ= 3.5306 ZZXY= 0.0001 N-N= 2.317629908363D+02 E-N=-1.005920820259D+03 KE= 2.325127741598D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.047 0.000 120.949 11.627 -0.001 77.537 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 -0.005836410 0.002123635 0.004150123 2 1 0.003725306 0.008025715 0.002745158 3 1 -0.000665479 0.001044734 -0.009265352 4 6 0.008904226 0.000007244 -0.004069617 5 6 -0.005819785 -0.002129881 0.004157174 6 1 0.002645571 0.000001344 0.009795529 7 1 0.003718727 -0.008029011 0.002746351 8 1 -0.000665290 -0.001044854 -0.009270952 9 6 0.005812567 -0.002130335 -0.004152442 10 1 -0.003714912 -0.008029099 -0.002751125 11 1 0.000660404 -0.001040066 0.009266233 12 6 -0.008899989 0.000009194 0.004083767 13 6 0.005831678 0.002122064 -0.004147451 14 1 -0.002635167 0.000001837 -0.009800861 15 1 -0.003721703 0.008025815 -0.002748415 16 1 0.000660257 0.001041664 0.009261880 ------------------------------------------------------------------- Cartesian Forces: Max 0.009800861 RMS 0.005230756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012640888 RMS 0.003463762 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00442 0.00597 0.00601 0.00682 Eigenvalues --- 0.01414 0.01468 0.01659 0.01741 0.01867 Eigenvalues --- 0.02005 0.02195 0.02231 0.02263 0.02427 Eigenvalues --- 0.04111 0.05685 0.06676 0.07346 0.07743 Eigenvalues --- 0.08720 0.08821 0.09131 0.09298 0.11266 Eigenvalues --- 0.11496 0.11991 0.13908 0.28119 0.28275 Eigenvalues --- 0.30285 0.31162 0.31409 0.32052 0.32924 Eigenvalues --- 0.35687 0.37415 0.37703 0.38079 0.42271 Eigenvalues --- 0.49317 0.52011 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R14 R7 1 0.35930 -0.35926 -0.22692 0.22687 -0.22683 R16 R17 R15 R8 R6 1 0.22677 0.13751 0.13741 -0.13733 -0.13722 RFO step: Lambda0=2.252243357D-11 Lambda=-4.40401417D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01401935 RMS(Int)= 0.00038773 Iteration 2 RMS(Cart)= 0.00022140 RMS(Int)= 0.00021581 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00668 0.00000 0.02390 0.02397 2.05731 R2 2.02998 0.00793 0.00000 0.02479 0.02479 2.05478 R3 2.62544 0.01263 0.00000 0.02795 0.02795 2.65339 R4 3.81747 -0.00206 0.00000 -0.04109 -0.04126 3.77621 R5 4.64331 0.00271 0.00000 0.01558 0.01554 4.65886 R6 4.51913 0.00099 0.00000 -0.00294 -0.00288 4.51625 R7 4.64295 0.00271 0.00000 0.01582 0.01578 4.65873 R8 4.51966 0.00098 0.00000 -0.00329 -0.00322 4.51643 R9 2.62537 0.01264 0.00000 0.02800 0.02800 2.65337 R10 2.03312 0.01010 0.00000 0.02598 0.02598 2.05910 R11 2.03332 0.00668 0.00000 0.02391 0.02398 2.05731 R12 2.02997 0.00793 0.00000 0.02480 0.02480 2.05478 R13 3.81754 -0.00206 0.00000 -0.04115 -0.04132 3.77621 R14 4.64356 0.00271 0.00000 0.01538 0.01535 4.65891 R15 4.51944 0.00099 0.00000 -0.00308 -0.00301 4.51643 R16 4.64314 0.00271 0.00000 0.01566 0.01563 4.65877 R17 4.51995 0.00099 0.00000 -0.00342 -0.00335 4.51660 R18 2.03333 0.00668 0.00000 0.02391 0.02398 2.05731 R19 2.02998 0.00792 0.00000 0.02479 0.02479 2.05478 R20 2.62539 0.01264 0.00000 0.02798 0.02798 2.65337 R21 2.62546 0.01263 0.00000 0.02794 0.02794 2.65339 R22 2.03311 0.01010 0.00000 0.02599 0.02599 2.05909 R23 2.03334 0.00668 0.00000 0.02390 0.02397 2.05731 R24 2.02999 0.00792 0.00000 0.02478 0.02479 2.05478 A1 1.98652 -0.00099 0.00000 -0.01528 -0.01582 1.97070 A2 2.07682 0.00102 0.00000 -0.00581 -0.00638 2.07044 A3 1.52047 -0.00123 0.00000 0.01788 0.01780 1.53827 A4 1.49236 -0.00021 0.00000 0.01890 0.01892 1.51128 A5 2.07482 -0.00019 0.00000 -0.00975 -0.01019 2.06463 A6 1.43487 -0.00100 0.00000 0.01013 0.01024 1.44511 A7 2.14071 0.00101 0.00000 0.01688 0.01680 2.15750 A8 1.77809 0.00062 0.00000 0.01914 0.01918 1.79727 A9 2.22269 0.00190 0.00000 0.02103 0.02092 2.24362 A10 1.58050 -0.00022 0.00000 0.01839 0.01849 1.59899 A11 0.76088 0.00229 0.00000 0.00438 0.00416 0.76504 A12 2.10325 -0.00008 0.00000 -0.00425 -0.00480 2.09845 A13 2.06252 -0.00006 0.00000 -0.00549 -0.00576 2.05676 A14 2.06237 -0.00004 0.00000 -0.00534 -0.00561 2.05676 A15 2.07699 0.00103 0.00000 -0.00592 -0.00649 2.07051 A16 2.07478 -0.00019 0.00000 -0.00970 -0.01015 2.06463 A17 1.77759 0.00063 0.00000 0.01944 0.01948 1.79706 A18 2.22219 0.00190 0.00000 0.02134 0.02123 2.24342 A19 1.57911 -0.00021 0.00000 0.01921 0.01931 1.59842 A20 1.98656 -0.00099 0.00000 -0.01532 -0.01586 1.97070 A21 1.51972 -0.00123 0.00000 0.01832 0.01824 1.53796 A22 1.49335 -0.00022 0.00000 0.01830 0.01832 1.51167 A23 1.43590 -0.00101 0.00000 0.00954 0.00966 1.44556 A24 2.14098 0.00101 0.00000 0.01676 0.01667 2.15765 A25 0.76083 0.00229 0.00000 0.00440 0.00419 0.76502 A26 1.77773 0.00062 0.00000 0.01933 0.01937 1.79710 A27 0.76085 0.00229 0.00000 0.00439 0.00418 0.76503 A28 1.51992 -0.00123 0.00000 0.01818 0.01810 1.53802 A29 1.43555 -0.00100 0.00000 0.00977 0.00989 1.44544 A30 2.22240 0.00189 0.00000 0.02119 0.02108 2.24348 A31 1.49366 -0.00022 0.00000 0.01809 0.01811 1.51177 A32 2.14060 0.00101 0.00000 0.01700 0.01692 2.15752 A33 1.57928 -0.00022 0.00000 0.01909 0.01919 1.59847 A34 1.98649 -0.00099 0.00000 -0.01526 -0.01581 1.97068 A35 2.07696 0.00103 0.00000 -0.00590 -0.00646 2.07050 A36 2.07482 -0.00019 0.00000 -0.00973 -0.01018 2.06464 A37 2.10325 -0.00007 0.00000 -0.00421 -0.00476 2.09849 A38 2.06244 -0.00004 0.00000 -0.00539 -0.00566 2.05678 A39 2.06260 -0.00006 0.00000 -0.00554 -0.00581 2.05678 A40 1.77824 0.00062 0.00000 0.01903 0.01907 1.79731 A41 0.76089 0.00229 0.00000 0.00438 0.00416 0.76505 A42 2.22289 0.00189 0.00000 0.02088 0.02078 2.24367 A43 1.52064 -0.00123 0.00000 0.01776 0.01769 1.53833 A44 1.43452 -0.00100 0.00000 0.01036 0.01047 1.44499 A45 1.58069 -0.00023 0.00000 0.01826 0.01836 1.59904 A46 1.49264 -0.00021 0.00000 0.01872 0.01873 1.51137 A47 2.14032 0.00102 0.00000 0.01713 0.01705 2.15737 A48 2.07681 0.00103 0.00000 -0.00581 -0.00637 2.07044 A49 2.07485 -0.00019 0.00000 -0.00976 -0.01021 2.06464 A50 1.98647 -0.00098 0.00000 -0.01524 -0.01578 1.97069 D1 3.10206 0.00013 0.00000 0.00332 0.00320 3.10525 D2 0.31707 0.00067 0.00000 0.05151 0.05135 0.36843 D3 -0.62597 -0.00047 0.00000 -0.05815 -0.05789 -0.68386 D4 2.87224 0.00007 0.00000 -0.00996 -0.00974 2.86250 D5 1.19391 -0.00119 0.00000 -0.03566 -0.03570 1.15821 D6 -1.59107 -0.00065 0.00000 0.01253 0.01246 -1.57862 D7 1.17307 -0.00070 0.00000 -0.03660 -0.03663 1.13645 D8 -1.61191 -0.00016 0.00000 0.01158 0.01153 -1.60038 D9 1.61557 0.00053 0.00000 -0.02873 -0.02869 1.58688 D10 -1.16942 0.00107 0.00000 0.01946 0.01947 -1.14995 D11 -0.95802 0.00041 0.00000 0.01023 0.01047 -0.94754 D12 -3.10288 -0.00012 0.00000 -0.00283 -0.00271 -3.10559 D13 0.62481 0.00048 0.00000 0.05886 0.05861 0.68343 D14 -1.19490 0.00119 0.00000 0.03623 0.03627 -1.15863 D15 -1.17531 0.00071 0.00000 0.03788 0.03792 -1.13739 D16 -1.61604 -0.00052 0.00000 0.02901 0.02896 -1.58708 D17 -0.31787 -0.00066 0.00000 -0.05105 -0.05089 -0.36876 D18 -2.87336 -0.00007 0.00000 0.01065 0.01043 -2.86293 D19 1.59011 0.00065 0.00000 -0.01198 -0.01192 1.57820 D20 1.60970 0.00016 0.00000 -0.01033 -0.01027 1.59944 D21 1.16897 -0.00107 0.00000 -0.01921 -0.01922 1.14975 D22 0.96028 -0.00044 0.00000 -0.01155 -0.01178 0.94849 D23 -1.19459 0.00119 0.00000 0.03604 0.03608 -1.15851 D24 1.59088 0.00064 0.00000 -0.01241 -0.01235 1.57853 D25 -1.17494 0.00071 0.00000 0.03766 0.03769 -1.13724 D26 1.61053 0.00016 0.00000 -0.01080 -0.01074 1.59980 D27 -1.61567 -0.00053 0.00000 0.02878 0.02873 -1.58694 D28 1.16980 -0.00108 0.00000 -0.01968 -0.01970 1.15010 D29 -3.10297 -0.00011 0.00000 -0.00275 -0.00262 -3.10559 D30 -0.31750 -0.00066 0.00000 -0.05121 -0.05105 -0.36855 D31 0.62487 0.00048 0.00000 0.05884 0.05859 0.68345 D32 -2.87285 -0.00007 0.00000 0.01038 0.01016 -2.86269 D33 1.19361 -0.00119 0.00000 -0.03548 -0.03552 1.15809 D34 1.17270 -0.00070 0.00000 -0.03638 -0.03640 1.13630 D35 1.61520 0.00053 0.00000 -0.02850 -0.02846 1.58674 D36 3.10211 0.00012 0.00000 0.00326 0.00314 3.10525 D37 -0.62600 -0.00047 0.00000 -0.05813 -0.05788 -0.68388 D38 -1.59183 -0.00064 0.00000 0.01295 0.01288 -1.57895 D39 -1.61274 -0.00015 0.00000 0.01205 0.01200 -1.60074 D40 -1.17024 0.00107 0.00000 0.01993 0.01994 -1.15030 D41 0.31667 0.00067 0.00000 0.05169 0.05154 0.36821 D42 2.87175 0.00007 0.00000 -0.00970 -0.00948 2.86226 Item Value Threshold Converged? Maximum Force 0.012641 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.037658 0.001800 NO RMS Displacement 0.013919 0.001200 NO Predicted change in Energy=-2.346712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967377 1.217415 -0.250195 2 1 0 1.316241 2.145348 0.199758 3 1 0 0.827872 1.294737 -1.325775 4 6 0 1.428874 -0.000148 0.275253 5 6 0 0.967136 -1.217414 -0.250642 6 1 0 1.817764 -0.000379 1.293120 7 1 0 1.316022 -2.145625 0.198718 8 1 0 0.827225 -1.294181 -1.326207 9 6 0 -0.967255 -1.217327 0.250634 10 1 0 -1.316307 -2.145489 -0.198701 11 1 0 -0.827241 -1.294148 1.326182 12 6 0 -1.428916 0.000002 -0.275187 13 6 0 -0.967242 1.217529 0.250193 14 1 0 -1.818121 -0.000185 -1.292931 15 1 0 -1.316072 2.145489 -0.199733 16 1 0 -0.827614 1.294871 1.325755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088680 0.000000 3 H 1.087342 1.813641 0.000000 4 C 1.404114 2.149777 2.145046 0.000000 5 C 2.434829 3.410704 2.736093 1.404102 0.000000 6 H 2.141962 2.459901 3.084772 1.089627 2.141948 7 H 3.410735 4.290974 3.794530 2.149806 1.088679 8 H 2.735975 3.794479 2.588918 2.145035 1.087340 9 C 3.149857 4.065037 3.466700 2.687668 1.998285 10 H 4.065340 5.049789 4.207489 3.516126 2.465388 11 H 3.466060 4.206362 4.058892 2.805163 2.389990 12 C 2.687925 3.516244 2.805917 2.910318 2.687707 13 C 1.998284 2.465296 2.389994 2.687887 3.149857 14 H 3.213853 4.081135 2.946046 3.605853 3.213358 15 H 2.465362 2.662455 2.566758 3.516262 4.065064 16 H 2.389898 2.566573 3.125899 2.805773 3.466659 6 7 8 9 10 6 H 0.000000 7 H 2.459988 0.000000 8 H 3.084795 1.813636 0.000000 9 C 3.213108 2.465316 2.390082 0.000000 10 H 4.080371 2.662161 2.567241 1.088680 0.000000 11 H 2.944653 2.567054 3.126088 1.087341 1.813625 12 C 3.605623 3.516104 2.805304 1.404104 2.149805 13 C 3.213604 4.065310 3.466098 2.434856 3.410754 14 H 4.461761 4.080537 2.945062 2.141961 2.459976 15 H 4.080966 5.049786 4.206423 3.410724 4.290978 16 H 2.945634 4.207422 4.058890 2.736151 3.794583 11 12 13 14 15 11 H 0.000000 12 C 2.145046 0.000000 13 C 2.736033 1.404115 0.000000 14 H 3.084791 1.089625 2.141975 0.000000 15 H 3.794533 2.149777 1.088681 2.459889 0.000000 16 H 2.589019 2.145056 1.087342 3.084768 1.813631 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 0.965987 1.217442 -0.255344 2 1 0 1.317195 2.145391 0.192748 3 1 0 0.820766 1.294757 -1.330167 4 6 0 1.430324 -0.000100 0.267646 5 6 0 0.965854 -1.217387 -0.255787 6 1 0 1.824617 -0.000312 1.283432 7 1 0 1.317165 -2.145582 0.191713 8 1 0 0.820234 -1.294162 -1.330594 9 6 0 -0.965846 -1.217388 0.255759 10 1 0 -1.317239 -2.145566 -0.191714 11 1 0 -0.820116 -1.294202 1.330548 12 6 0 -1.430350 -0.000080 -0.267602 13 6 0 -0.965946 1.217468 0.255316 14 1 0 -1.824957 -0.000286 -1.283264 15 1 0 -1.317204 2.145412 -0.192751 16 1 0 -0.820609 1.294817 1.330122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166657 4.0185806 2.4441008 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1974639436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556888065 A.U. after 11 cycles Convg = 0.4980D-08 -V/T = 2.0101 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 -0.001433592 0.000237263 0.000833271 2 1 0.000333728 0.000417555 0.000114180 3 1 0.000150310 0.000069553 -0.000499262 4 6 0.001875303 0.000006113 -0.001103447 5 6 -0.001430155 -0.000242107 0.000843223 6 1 -0.000201946 -0.000001106 0.000622719 7 1 0.000331482 -0.000416363 0.000119538 8 1 0.000152026 -0.000071044 -0.000499901 9 6 0.001430306 -0.000239848 -0.000839721 10 1 -0.000330537 -0.000415646 -0.000121045 11 1 -0.000153683 -0.000070034 0.000499435 12 6 -0.001882387 0.000006160 0.001103823 13 6 0.001434662 0.000235069 -0.000830123 14 1 0.000209876 -0.000001160 -0.000626262 15 1 -0.000333159 0.000416917 -0.000115460 16 1 -0.000152233 0.000068678 0.000499032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882387 RMS 0.000705538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000816034 RMS 0.000226008 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01879 0.00469 0.00597 0.00601 0.00684 Eigenvalues --- 0.01414 0.01468 0.01659 0.01741 0.01964 Eigenvalues --- 0.02003 0.02194 0.02230 0.02262 0.02437 Eigenvalues --- 0.04111 0.05687 0.06671 0.07340 0.07737 Eigenvalues --- 0.08713 0.08817 0.09128 0.09294 0.11260 Eigenvalues --- 0.11476 0.11971 0.13899 0.28117 0.28273 Eigenvalues --- 0.30282 0.30954 0.31404 0.32047 0.32919 Eigenvalues --- 0.35666 0.37409 0.37702 0.38020 0.42266 Eigenvalues --- 0.49316 0.51669 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R14 R7 1 -0.36176 0.36169 0.22712 -0.22709 0.22704 R16 R17 R15 R8 R6 1 -0.22700 -0.13777 -0.13769 0.13759 0.13750 RFO step: Lambda0=2.296974590D-11 Lambda=-1.59608537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00513210 RMS(Int)= 0.00008108 Iteration 2 RMS(Cart)= 0.00005199 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05731 0.00040 0.00000 0.00220 0.00220 2.05951 R2 2.05478 0.00042 0.00000 0.00224 0.00224 2.05701 R3 2.65339 0.00081 0.00000 0.00524 0.00524 2.65863 R4 3.77621 -0.00031 0.00000 -0.04687 -0.04689 3.72932 R5 4.65886 0.00011 0.00000 -0.02972 -0.02972 4.62914 R6 4.51625 0.00002 0.00000 -0.02416 -0.02415 4.49211 R7 4.65873 0.00011 0.00000 -0.02961 -0.02961 4.62912 R8 4.51643 0.00002 0.00000 -0.02432 -0.02431 4.49212 R9 2.65337 0.00082 0.00000 0.00526 0.00526 2.65863 R10 2.05910 0.00051 0.00000 0.00185 0.00185 2.06095 R11 2.05731 0.00040 0.00000 0.00221 0.00221 2.05951 R12 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R13 3.77621 -0.00031 0.00000 -0.04688 -0.04689 3.72932 R14 4.65891 0.00011 0.00000 -0.02976 -0.02976 4.62914 R15 4.51643 0.00002 0.00000 -0.02431 -0.02430 4.49213 R16 4.65877 0.00011 0.00000 -0.02964 -0.02964 4.62913 R17 4.51660 0.00002 0.00000 -0.02447 -0.02446 4.49214 R18 2.05731 0.00040 0.00000 0.00221 0.00220 2.05951 R19 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R20 2.65337 0.00082 0.00000 0.00526 0.00526 2.65863 R21 2.65339 0.00081 0.00000 0.00524 0.00524 2.65863 R22 2.05909 0.00051 0.00000 0.00186 0.00186 2.06095 R23 2.05731 0.00040 0.00000 0.00220 0.00220 2.05951 R24 2.05478 0.00042 0.00000 0.00225 0.00224 2.05702 A1 1.97070 -0.00008 0.00000 -0.00595 -0.00609 1.96461 A2 2.07044 0.00002 0.00000 -0.00538 -0.00547 2.06497 A3 1.53827 0.00001 0.00000 0.00566 0.00565 1.54392 A4 1.51128 0.00004 0.00000 0.00344 0.00343 1.51471 A5 2.06463 -0.00007 0.00000 -0.00475 -0.00489 2.05974 A6 1.44511 0.00000 0.00000 0.00586 0.00586 1.45097 A7 2.15750 0.00013 0.00000 0.01167 0.01167 2.16917 A8 1.79727 0.00008 0.00000 0.00960 0.00962 1.80689 A9 2.24362 0.00016 0.00000 0.01241 0.01243 2.25604 A10 1.59899 0.00006 0.00000 0.00950 0.00954 1.60853 A11 0.76504 0.00013 0.00000 0.00406 0.00404 0.76908 A12 2.09845 0.00002 0.00000 -0.00399 -0.00416 2.09429 A13 2.05676 -0.00005 0.00000 -0.00292 -0.00302 2.05375 A14 2.05676 -0.00005 0.00000 -0.00291 -0.00301 2.05375 A15 2.07051 0.00002 0.00000 -0.00543 -0.00552 2.06498 A16 2.06463 -0.00007 0.00000 -0.00474 -0.00489 2.05975 A17 1.79706 0.00009 0.00000 0.00977 0.00979 1.80685 A18 2.24342 0.00016 0.00000 0.01257 0.01259 2.25601 A19 1.59842 0.00006 0.00000 0.00996 0.01000 1.60842 A20 1.97070 -0.00008 0.00000 -0.00595 -0.00609 1.96461 A21 1.53796 0.00001 0.00000 0.00591 0.00590 1.54386 A22 1.51167 0.00004 0.00000 0.00312 0.00312 1.51479 A23 1.44556 0.00000 0.00000 0.00550 0.00550 1.45106 A24 2.15765 0.00013 0.00000 0.01156 0.01155 2.16920 A25 0.76502 0.00013 0.00000 0.00408 0.00406 0.76908 A26 1.79710 0.00009 0.00000 0.00973 0.00975 1.80685 A27 0.76503 0.00013 0.00000 0.00407 0.00405 0.76908 A28 1.53802 0.00001 0.00000 0.00585 0.00585 1.54387 A29 1.44544 0.00000 0.00000 0.00560 0.00561 1.45104 A30 2.24348 0.00016 0.00000 0.01251 0.01253 2.25601 A31 1.51177 0.00004 0.00000 0.00303 0.00303 1.51480 A32 2.15752 0.00013 0.00000 0.01167 0.01166 2.16918 A33 1.59847 0.00006 0.00000 0.00992 0.00995 1.60843 A34 1.97068 -0.00008 0.00000 -0.00594 -0.00607 1.96461 A35 2.07050 0.00002 0.00000 -0.00542 -0.00552 2.06498 A36 2.06464 -0.00007 0.00000 -0.00475 -0.00490 2.05975 A37 2.09849 0.00002 0.00000 -0.00402 -0.00418 2.09430 A38 2.05678 -0.00005 0.00000 -0.00293 -0.00303 2.05375 A39 2.05678 -0.00005 0.00000 -0.00294 -0.00304 2.05375 A40 1.79731 0.00008 0.00000 0.00957 0.00958 1.80689 A41 0.76505 0.00013 0.00000 0.00406 0.00404 0.76908 A42 2.24367 0.00016 0.00000 0.01235 0.01238 2.25605 A43 1.53833 0.00001 0.00000 0.00560 0.00560 1.54393 A44 1.44499 0.00000 0.00000 0.00597 0.00597 1.45096 A45 1.59904 0.00006 0.00000 0.00945 0.00949 1.60854 A46 1.51137 0.00004 0.00000 0.00335 0.00335 1.51472 A47 2.15737 0.00013 0.00000 0.01179 0.01179 2.16916 A48 2.07044 0.00002 0.00000 -0.00538 -0.00547 2.06497 A49 2.06464 -0.00007 0.00000 -0.00476 -0.00490 2.05974 A50 1.97069 -0.00008 0.00000 -0.00594 -0.00608 1.96461 D1 3.10525 0.00000 0.00000 -0.00464 -0.00466 3.10059 D2 0.36843 0.00021 0.00000 0.02264 0.02260 0.39103 D3 -0.68386 -0.00024 0.00000 -0.03277 -0.03271 -0.71657 D4 2.86250 -0.00003 0.00000 -0.00548 -0.00545 2.85705 D5 1.15821 -0.00018 0.00000 -0.01719 -0.01717 1.14104 D6 -1.57862 0.00004 0.00000 0.01009 0.01010 -1.56852 D7 1.13645 -0.00019 0.00000 -0.01920 -0.01921 1.11724 D8 -1.60038 0.00003 0.00000 0.00809 0.00806 -1.59232 D9 1.58688 -0.00008 0.00000 -0.01374 -0.01370 1.57319 D10 -1.14995 0.00014 0.00000 0.01355 0.01357 -1.13638 D11 -0.94754 0.00009 0.00000 0.00381 0.00383 -0.94371 D12 -3.10559 0.00001 0.00000 0.00491 0.00493 -3.10066 D13 0.68343 0.00025 0.00000 0.03311 0.03306 0.71648 D14 -1.15863 0.00018 0.00000 0.01753 0.01750 -1.14113 D15 -1.13739 0.00019 0.00000 0.01995 0.01996 -1.11743 D16 -1.58708 0.00008 0.00000 0.01390 0.01386 -1.57323 D17 -0.36876 -0.00021 0.00000 -0.02238 -0.02233 -0.39109 D18 -2.86293 0.00003 0.00000 0.00582 0.00579 -2.85714 D19 1.57820 -0.00003 0.00000 -0.00976 -0.00976 1.56844 D20 1.59944 -0.00002 0.00000 -0.00734 -0.00730 1.59214 D21 1.14975 -0.00014 0.00000 -0.01339 -0.01341 1.13634 D22 0.94849 -0.00010 0.00000 -0.00458 -0.00460 0.94390 D23 -1.15851 0.00018 0.00000 0.01743 0.01740 -1.14111 D24 1.57853 -0.00004 0.00000 -0.01004 -0.01004 1.56849 D25 -1.13724 0.00019 0.00000 0.01983 0.01984 -1.11740 D26 1.59980 -0.00002 0.00000 -0.00764 -0.00760 1.59220 D27 -1.58694 0.00008 0.00000 0.01378 0.01374 -1.57320 D28 1.15010 -0.00014 0.00000 -0.01368 -0.01370 1.13640 D29 -3.10559 0.00001 0.00000 0.00492 0.00494 -3.10065 D30 -0.36855 -0.00021 0.00000 -0.02254 -0.02250 -0.39105 D31 0.68345 0.00025 0.00000 0.03309 0.03304 0.71650 D32 -2.86269 0.00003 0.00000 0.00563 0.00560 -2.85709 D33 1.15809 -0.00018 0.00000 -0.01709 -0.01707 1.14102 D34 1.13630 -0.00019 0.00000 -0.01907 -0.01908 1.11722 D35 1.58674 -0.00008 0.00000 -0.01362 -0.01358 1.57316 D36 3.10525 0.00000 0.00000 -0.00465 -0.00467 3.10058 D37 -0.68388 -0.00024 0.00000 -0.03275 -0.03270 -0.71658 D38 -1.57895 0.00004 0.00000 0.01037 0.01037 -1.56858 D39 -1.60074 0.00003 0.00000 0.00839 0.00835 -1.59239 D40 -1.15030 0.00014 0.00000 0.01384 0.01386 -1.13644 D41 0.36821 0.00021 0.00000 0.02281 0.02277 0.39098 D42 2.86226 -0.00003 0.00000 -0.00529 -0.00526 2.85700 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.022927 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-8.178272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955245 1.218348 -0.247482 2 1 0 1.311887 2.145329 0.201154 3 1 0 0.825506 1.298807 -1.325249 4 6 0 1.429689 -0.000065 0.271852 5 6 0 0.955094 -1.218377 -0.247571 6 1 0 1.814287 -0.000126 1.292395 7 1 0 1.311663 -2.145446 0.200946 8 1 0 0.825265 -1.298717 -1.325334 9 6 0 -0.955248 -1.218281 0.247593 10 1 0 -1.311919 -2.145309 -0.200927 11 1 0 -0.825415 -1.298648 1.325356 12 6 0 -1.429720 0.000086 -0.271813 13 6 0 -0.955142 1.218452 0.247510 14 1 0 -1.814371 0.000068 -1.292336 15 1 0 -1.311692 2.145469 -0.201127 16 1 0 -0.825385 1.298906 1.325276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089845 0.000000 3 H 1.088525 1.811925 0.000000 4 C 1.406888 2.149789 2.145422 0.000000 5 C 2.436725 3.412210 2.741240 1.406885 0.000000 6 H 2.143328 2.458900 3.084959 1.090608 2.143326 7 H 3.412218 4.290775 3.798486 2.149795 1.089846 8 H 2.741218 3.798476 2.597524 2.145421 1.088524 9 C 3.135641 4.056591 3.461307 2.678164 1.973472 10 H 4.056647 5.045354 4.206496 3.513119 2.449638 11 H 3.461190 4.206289 4.061775 2.807434 2.377132 12 C 2.678211 3.513143 2.807569 2.910635 2.678168 13 C 1.973473 2.449626 2.377127 2.678208 3.135641 14 H 3.201046 4.075063 2.942236 3.601473 3.200950 15 H 2.449633 2.654240 2.558925 3.513146 4.056592 16 H 2.377120 2.558908 3.122614 2.807559 3.461310 6 7 8 9 10 6 H 0.000000 7 H 2.458921 0.000000 8 H 3.084966 1.811923 0.000000 9 C 3.200912 2.449631 2.377140 0.000000 10 H 4.074922 2.654182 2.559016 1.089846 0.000000 11 H 2.941985 2.558997 3.122644 1.088525 1.811921 12 C 3.601435 3.513117 2.807447 1.406885 2.149795 13 C 3.201009 4.056647 3.461189 2.436734 3.412224 14 H 4.455109 4.074949 2.942042 2.143327 2.458917 15 H 4.075037 5.045354 4.206286 3.412216 4.290777 16 H 2.942182 4.206501 4.061776 2.741258 3.798503 11 12 13 14 15 11 H 0.000000 12 C 2.145424 0.000000 13 C 2.741236 1.406889 0.000000 14 H 3.084964 1.090607 2.143329 0.000000 15 H 3.798494 2.149789 1.089845 2.458896 0.000000 16 H 2.597554 2.145424 1.088526 3.084958 1.811923 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 0.953381 1.218376 -0.254365 2 1 0 1.313186 2.145379 0.191693 3 1 0 0.815886 1.298826 -1.331170 4 6 0 1.431623 -0.000008 0.261543 5 6 0 0.953375 -1.218349 -0.254450 6 1 0 1.823554 -0.000044 1.279293 7 1 0 1.313218 -2.145395 0.191490 8 1 0 0.815800 -1.298698 -1.331252 9 6 0 -0.953354 -1.218367 0.254446 10 1 0 -1.313188 -2.145416 -0.191496 11 1 0 -0.815766 -1.298725 1.331246 12 6 0 -1.431625 -0.000028 -0.261534 13 6 0 -0.953395 1.218367 0.254360 14 1 0 -1.823608 -0.000070 -1.279263 15 1 0 -1.313219 2.145362 -0.191700 16 1 0 -0.815891 1.298830 1.331164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152526 4.0594444 2.4559091 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5248454655 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980348 A.U. after 11 cycles Convg = 0.1510D-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 -0.000210283 0.000176180 0.000077229 2 1 -0.000012086 -0.000022266 -0.000017998 3 1 0.000016614 0.000008018 0.000022555 4 6 0.000258198 0.000001883 -0.000009894 5 6 -0.000209309 -0.000178541 0.000079364 6 1 -0.000075617 -0.000000381 -0.000042554 7 1 -0.000012849 0.000023203 -0.000016987 8 1 0.000017178 -0.000008048 0.000022078 9 6 0.000209642 -0.000177731 -0.000077879 10 1 0.000012550 0.000023402 0.000016731 11 1 -0.000017112 -0.000007764 -0.000022754 12 6 -0.000260121 0.000001810 0.000009687 13 6 0.000210717 0.000175291 -0.000075718 14 1 0.000077149 -0.000000385 0.000041666 15 1 0.000011813 -0.000022425 0.000017746 16 1 -0.000016482 0.000007754 -0.000023273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260121 RMS 0.000100287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161609 RMS 0.000035457 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00597 0.00601 0.00684 Eigenvalues --- 0.01414 0.01468 0.01658 0.01740 0.01951 Eigenvalues --- 0.02002 0.02193 0.02230 0.02261 0.02436 Eigenvalues --- 0.04110 0.05684 0.06667 0.07334 0.07729 Eigenvalues --- 0.08703 0.08811 0.09122 0.09288 0.11251 Eigenvalues --- 0.11448 0.11942 0.13885 0.28113 0.28269 Eigenvalues --- 0.30279 0.30956 0.31398 0.32041 0.32915 Eigenvalues --- 0.35657 0.37400 0.37702 0.38017 0.42262 Eigenvalues --- 0.49315 0.51582 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R14 R7 1 -0.36239 0.36231 0.22700 -0.22699 0.22692 R16 R17 R15 R8 R6 1 -0.22689 -0.13812 -0.13804 0.13793 0.13785 RFO step: Lambda0=1.178427148D-12 Lambda=-5.53609963D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137771 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R2 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R3 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R4 3.72932 -0.00004 0.00000 -0.01127 -0.01127 3.71806 R5 4.62914 -0.00003 0.00000 -0.00837 -0.00837 4.62077 R6 4.49211 -0.00002 0.00000 -0.00672 -0.00672 4.48539 R7 4.62912 -0.00003 0.00000 -0.00835 -0.00835 4.62077 R8 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R9 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R10 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72932 -0.00004 0.00000 -0.01127 -0.01127 3.71806 R14 4.62914 -0.00003 0.00000 -0.00838 -0.00838 4.62077 R15 4.49213 -0.00002 0.00000 -0.00674 -0.00674 4.48539 R16 4.62913 -0.00003 0.00000 -0.00836 -0.00836 4.62077 R17 4.49214 -0.00002 0.00000 -0.00676 -0.00676 4.48539 R18 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R19 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R20 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R21 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R22 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 A2 2.06497 0.00001 0.00000 -0.00106 -0.00106 2.06391 A3 1.54392 0.00001 0.00000 0.00082 0.00082 1.54475 A4 1.51471 0.00000 0.00000 0.00021 0.00021 1.51492 A5 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A6 1.45097 0.00001 0.00000 0.00095 0.00095 1.45192 A7 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A8 1.80689 0.00000 0.00000 0.00188 0.00188 1.80878 A9 2.25604 0.00000 0.00000 0.00264 0.00264 2.25868 A10 1.60853 0.00001 0.00000 0.00190 0.00190 1.61044 A11 0.76908 0.00000 0.00000 0.00106 0.00106 0.77014 A12 2.09429 0.00004 0.00000 -0.00074 -0.00075 2.09354 A13 2.05375 -0.00002 0.00000 -0.00062 -0.00062 2.05313 A14 2.05375 -0.00002 0.00000 -0.00062 -0.00062 2.05313 A15 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A16 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A17 1.80685 0.00000 0.00000 0.00193 0.00193 1.80878 A18 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A19 1.60842 0.00001 0.00000 0.00202 0.00202 1.61044 A20 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 A21 1.54386 0.00001 0.00000 0.00089 0.00089 1.54475 A22 1.51479 0.00000 0.00000 0.00013 0.00013 1.51492 A23 1.45106 0.00001 0.00000 0.00087 0.00087 1.45192 A24 2.16920 0.00001 0.00000 0.00241 0.00240 2.17160 A25 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80685 0.00000 0.00000 0.00192 0.00192 1.80878 A27 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A28 1.54387 0.00001 0.00000 0.00088 0.00088 1.54475 A29 1.45104 0.00001 0.00000 0.00088 0.00088 1.45192 A30 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A31 1.51480 0.00000 0.00000 0.00012 0.00012 1.51492 A32 2.16918 0.00001 0.00000 0.00242 0.00242 2.17160 A33 1.60843 0.00001 0.00000 0.00201 0.00201 1.61044 A34 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A35 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A36 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A37 2.09430 0.00004 0.00000 -0.00076 -0.00076 2.09354 A38 2.05375 -0.00002 0.00000 -0.00062 -0.00062 2.05313 A39 2.05375 -0.00002 0.00000 -0.00062 -0.00062 2.05313 A40 1.80689 0.00000 0.00000 0.00188 0.00188 1.80878 A41 0.76908 0.00000 0.00000 0.00106 0.00106 0.77014 A42 2.25605 0.00000 0.00000 0.00264 0.00264 2.25868 A43 1.54393 0.00001 0.00000 0.00082 0.00082 1.54475 A44 1.45096 0.00001 0.00000 0.00096 0.00096 1.45192 A45 1.60854 0.00001 0.00000 0.00190 0.00190 1.61044 A46 1.51472 0.00000 0.00000 0.00020 0.00020 1.51492 A47 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A48 2.06497 0.00001 0.00000 -0.00106 -0.00106 2.06391 A49 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A50 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 D1 3.10059 0.00000 0.00000 -0.00130 -0.00130 3.09929 D2 0.39103 0.00003 0.00000 0.00381 0.00381 0.39484 D3 -0.71657 -0.00003 0.00000 -0.00653 -0.00653 -0.72310 D4 2.85705 0.00000 0.00000 -0.00142 -0.00142 2.85563 D5 1.14104 -0.00001 0.00000 -0.00341 -0.00341 1.13764 D6 -1.56852 0.00001 0.00000 0.00171 0.00171 -1.56681 D7 1.11724 -0.00003 0.00000 -0.00393 -0.00393 1.11331 D8 -1.59232 0.00000 0.00000 0.00119 0.00119 -1.59114 D9 1.57319 -0.00001 0.00000 -0.00255 -0.00254 1.57064 D10 -1.13638 0.00002 0.00000 0.00257 0.00257 -1.13381 D11 -0.94371 0.00004 0.00000 0.00085 0.00085 -0.94286 D12 -3.10066 0.00000 0.00000 0.00137 0.00137 -3.09929 D13 0.71648 0.00003 0.00000 0.00662 0.00662 0.72311 D14 -1.14113 0.00001 0.00000 0.00349 0.00349 -1.13764 D15 -1.11743 0.00003 0.00000 0.00412 0.00412 -1.11331 D16 -1.57323 0.00001 0.00000 0.00259 0.00259 -1.57064 D17 -0.39109 -0.00003 0.00000 -0.00375 -0.00375 -0.39484 D18 -2.85714 0.00000 0.00000 0.00151 0.00150 -2.85563 D19 1.56844 -0.00001 0.00000 -0.00163 -0.00163 1.56681 D20 1.59214 0.00000 0.00000 -0.00100 -0.00100 1.59114 D21 1.13634 -0.00002 0.00000 -0.00253 -0.00253 1.13381 D22 0.94390 -0.00004 0.00000 -0.00104 -0.00104 0.94286 D23 -1.14111 0.00001 0.00000 0.00347 0.00347 -1.13764 D24 1.56849 -0.00001 0.00000 -0.00168 -0.00168 1.56681 D25 -1.11740 0.00003 0.00000 0.00409 0.00410 -1.11331 D26 1.59220 0.00000 0.00000 -0.00106 -0.00106 1.59114 D27 -1.57320 0.00001 0.00000 0.00257 0.00256 -1.57064 D28 1.13640 -0.00002 0.00000 -0.00259 -0.00259 1.13381 D29 -3.10065 0.00000 0.00000 0.00136 0.00136 -3.09929 D30 -0.39105 -0.00003 0.00000 -0.00379 -0.00379 -0.39484 D31 0.71650 0.00003 0.00000 0.00661 0.00661 0.72311 D32 -2.85709 0.00000 0.00000 0.00146 0.00146 -2.85563 D33 1.14102 -0.00001 0.00000 -0.00339 -0.00339 1.13764 D34 1.11722 -0.00003 0.00000 -0.00391 -0.00391 1.11331 D35 1.57316 -0.00001 0.00000 -0.00252 -0.00252 1.57064 D36 3.10058 0.00000 0.00000 -0.00129 -0.00130 3.09929 D37 -0.71658 -0.00003 0.00000 -0.00652 -0.00652 -0.72311 D38 -1.56858 0.00001 0.00000 0.00177 0.00177 -1.56681 D39 -1.59239 0.00000 0.00000 0.00125 0.00125 -1.59114 D40 -1.13644 0.00002 0.00000 0.00263 0.00263 -1.13381 D41 0.39098 0.00003 0.00000 0.00386 0.00386 0.39484 D42 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.005521 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-2.767998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952323 1.218606 -0.246859 2 1 0 1.310195 2.145221 0.201646 3 1 0 0.824517 1.299874 -1.324859 4 6 0 1.429337 -0.000044 0.271206 5 6 0 0.952195 -1.218643 -0.246861 6 1 0 1.813276 -0.000065 1.291924 7 1 0 1.309969 -2.145297 0.201642 8 1 0 0.824381 -1.299897 -1.324861 9 6 0 -0.952355 -1.218544 0.246889 10 1 0 -1.310227 -2.145158 -0.201618 11 1 0 -0.824550 -1.299814 1.324889 12 6 0 -1.429369 0.000107 -0.271175 13 6 0 -0.952227 1.218706 0.246892 14 1 0 -1.813308 0.000128 -1.291893 15 1 0 -1.310001 2.145359 -0.201612 16 1 0 -0.824413 1.299959 1.324892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407495 2.149696 2.145464 0.000000 5 C 2.437249 3.412463 2.742501 1.407495 0.000000 6 H 2.143421 2.458465 3.084645 1.090539 2.143421 7 H 3.412463 4.290517 3.799351 2.149696 1.089883 8 H 2.742501 3.799351 2.599771 2.145464 1.088587 9 C 3.132298 4.054145 3.459783 2.675405 1.967511 10 H 4.054145 5.043469 4.205597 3.511450 2.445205 11 H 3.459785 4.205601 4.061892 2.807073 2.373565 12 C 2.675405 3.511450 2.807071 2.909704 2.675404 13 C 1.967512 2.445205 2.373565 2.675405 3.132297 14 H 3.197734 4.072880 2.940842 3.599726 3.197734 15 H 2.445205 2.651046 2.555914 3.511450 4.054145 16 H 2.373565 2.555915 3.120922 2.807072 3.459784 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084646 1.811273 0.000000 9 C 3.197734 2.445205 2.373564 0.000000 10 H 4.072881 2.651046 2.555913 1.089883 0.000000 11 H 2.940843 2.555914 3.120921 1.088587 1.811273 12 C 3.599725 3.511450 2.807072 1.407495 2.149696 13 C 3.197734 4.054145 3.459784 2.437250 3.412464 14 H 4.452889 4.072881 2.940843 2.143421 2.458464 15 H 4.072880 5.043469 4.205599 3.412464 4.290517 16 H 2.940842 4.205599 4.061892 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 C 2.742503 1.407495 0.000000 14 H 3.084646 1.090539 2.143421 0.000000 15 H 3.799353 2.149696 1.089882 2.458464 0.000000 16 H 2.599773 2.145464 1.088587 3.084646 1.811273 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 0.950347 1.218624 -0.254203 2 1 0 1.311615 2.145257 0.191532 3 1 0 0.814238 1.299884 -1.331186 4 6 0 1.431399 -0.000002 0.260173 5 6 0 0.950344 -1.218626 -0.254202 6 1 0 1.823189 -0.000002 1.277904 7 1 0 1.311610 -2.145260 0.191533 8 1 0 0.814235 -1.299887 -1.331186 9 6 0 -0.950346 -1.218624 0.254202 10 1 0 -1.311614 -2.145257 -0.191534 11 1 0 -0.814238 -1.299886 1.331186 12 6 0 -1.431399 0.000002 -0.260173 13 6 0 -0.950344 1.218626 0.254203 14 1 0 -1.823189 0.000002 -1.277904 15 1 0 -1.311610 2.145260 -0.191533 16 1 0 -0.814235 1.299887 1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148350 4.0709571 2.4592869 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288635004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 7 cycles Convg = 0.9775D-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 -0.000000483 0.000028569 -0.000011221 2 1 -0.000001176 -0.000005003 0.000000409 3 1 0.000004371 -0.000000001 0.000003847 4 6 0.000012026 0.000000108 0.000036601 5 6 -0.000000437 -0.000028946 -0.000011120 6 1 -0.000004358 -0.000000017 -0.000008141 7 1 -0.000001270 0.000005204 0.000000339 8 1 0.000004372 0.000000087 0.000003809 9 6 0.000000545 -0.000028885 0.000011240 10 1 0.000001231 0.000005200 -0.000000336 11 1 -0.000004369 0.000000115 -0.000003905 12 6 -0.000012117 0.000000139 -0.000036574 13 6 0.000000484 0.000028451 0.000011372 14 1 0.000004356 -0.000000005 0.000008066 15 1 0.000001161 -0.000004999 -0.000000417 16 1 -0.000004335 -0.000000018 -0.000003970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036601 RMS 0.000012238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026278 RMS 0.000005274 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01658 0.01740 0.01951 Eigenvalues --- 0.02002 0.02193 0.02230 0.02261 0.02434 Eigenvalues --- 0.04110 0.05682 0.06665 0.07332 0.07728 Eigenvalues --- 0.08701 0.08809 0.09121 0.09287 0.11249 Eigenvalues --- 0.11441 0.11936 0.13883 0.28111 0.28268 Eigenvalues --- 0.30279 0.30951 0.31396 0.32040 0.32914 Eigenvalues --- 0.35654 0.37398 0.37702 0.38012 0.42261 Eigenvalues --- 0.49315 0.51598 Eigenvectors required to have negative eigenvalues: R13 R4 R14 R5 R7 1 -0.36252 0.36240 -0.22696 0.22695 0.22687 R16 R17 R15 R8 R6 1 -0.22687 -0.13820 -0.13812 0.13800 0.13791 RFO step: Lambda0=6.343883752D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A7 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A39 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00003 -0.00003 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D2 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D3 -0.72310 0.00000 0.00000 0.00009 0.00009 -0.72302 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D7 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D11 -0.94286 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D13 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13381 0.00000 0.00000 0.00009 0.00009 1.13389 D22 0.94286 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D25 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D29 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D30 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D32 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 D37 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D41 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D42 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.664948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5075 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7984 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9644 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.189 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4131 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2713 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9509 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6355 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6355 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6352 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4132 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7984 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4236 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.126 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6352 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5075 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.189 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4131 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7984 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4236 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2713 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.951 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6355 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.126 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4131 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.1891 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2713 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7984 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.576 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4308 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6158 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1819 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7879 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1654 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.9911 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9623 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0217 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5761 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.4309 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1819 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7879 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.9911 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6227 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7715 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1655 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9623 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0217 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1819 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7879 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1655 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.9911 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9623 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.576 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.431 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6157 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1819 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7879 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.9911 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.576 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.4309 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7715 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1655 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9623 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6226 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952323 1.218606 -0.246859 2 1 0 1.310195 2.145221 0.201646 3 1 0 0.824517 1.299874 -1.324859 4 6 0 1.429337 -0.000044 0.271206 5 6 0 0.952195 -1.218643 -0.246861 6 1 0 1.813276 -0.000065 1.291924 7 1 0 1.309969 -2.145297 0.201642 8 1 0 0.824381 -1.299897 -1.324861 9 6 0 -0.952355 -1.218544 0.246889 10 1 0 -1.310227 -2.145158 -0.201618 11 1 0 -0.824550 -1.299814 1.324889 12 6 0 -1.429369 0.000107 -0.271175 13 6 0 -0.952227 1.218706 0.246892 14 1 0 -1.813308 0.000128 -1.291893 15 1 0 -1.310001 2.145359 -0.201612 16 1 0 -0.824413 1.299959 1.324892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407495 2.149696 2.145464 0.000000 5 C 2.437249 3.412463 2.742501 1.407495 0.000000 6 H 2.143421 2.458465 3.084645 1.090539 2.143421 7 H 3.412463 4.290517 3.799351 2.149696 1.089883 8 H 2.742501 3.799351 2.599771 2.145464 1.088587 9 C 3.132298 4.054145 3.459783 2.675405 1.967511 10 H 4.054145 5.043469 4.205597 3.511450 2.445205 11 H 3.459785 4.205601 4.061892 2.807073 2.373565 12 C 2.675405 3.511450 2.807071 2.909704 2.675404 13 C 1.967512 2.445205 2.373565 2.675405 3.132297 14 H 3.197734 4.072880 2.940842 3.599726 3.197734 15 H 2.445205 2.651046 2.555914 3.511450 4.054145 16 H 2.373565 2.555915 3.120922 2.807072 3.459784 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084646 1.811273 0.000000 9 C 3.197734 2.445205 2.373564 0.000000 10 H 4.072881 2.651046 2.555913 1.089883 0.000000 11 H 2.940843 2.555914 3.120921 1.088587 1.811273 12 C 3.599725 3.511450 2.807072 1.407495 2.149696 13 C 3.197734 4.054145 3.459784 2.437250 3.412464 14 H 4.452889 4.072881 2.940843 2.143421 2.458464 15 H 4.072880 5.043469 4.205599 3.412464 4.290517 16 H 2.940842 4.205599 4.061892 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 C 2.742503 1.407495 0.000000 14 H 3.084646 1.090539 2.143421 0.000000 15 H 3.799353 2.149696 1.089882 2.458464 0.000000 16 H 2.599773 2.145464 1.088587 3.084646 1.811273 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 0.950347 1.218624 -0.254203 2 1 0 1.311615 2.145257 0.191532 3 1 0 0.814238 1.299884 -1.331186 4 6 0 1.431399 -0.000002 0.260173 5 6 0 0.950344 -1.218626 -0.254202 6 1 0 1.823189 -0.000002 1.277904 7 1 0 1.311610 -2.145260 0.191533 8 1 0 0.814235 -1.299887 -1.331186 9 6 0 -0.950346 -1.218624 0.254202 10 1 0 -1.311614 -2.145257 -0.191534 11 1 0 -0.814238 -1.299886 1.331186 12 6 0 -1.431399 0.000002 -0.260173 13 6 0 -0.950344 1.218626 0.254203 14 1 0 -1.823189 0.000002 -1.277904 15 1 0 -1.311610 2.145260 -0.191533 16 1 0 -0.814235 1.299887 1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148350 4.0709571 2.4592869 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09169 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552864 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552864 -0.028095 -0.033089 4.831600 0.552864 0.377857 5 C -0.047611 0.005478 -0.008052 0.552864 5.092115 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040064 0.148789 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009393 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.040064 -0.000547 13 C 0.148788 -0.009393 -0.023418 -0.040064 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009393 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040064 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148789 -0.009393 -0.023418 -0.040064 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009393 -0.000789 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009393 -0.023418 5.092115 0.359563 0.375396 0.552864 10 H -0.000789 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552864 -0.028095 -0.033089 4.831601 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552864 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 H -0.009393 -0.000048 -0.000789 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040064 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552864 0.377857 -0.028095 -0.033089 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 C -0.330028 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330028 10 H 0.144637 11 H 0.150902 12 C -0.045887 13 C -0.330029 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 5 C -0.034490 9 C -0.034490 12 C 0.068980 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0111 YYYY= -319.8151 ZZZZ= -91.2952 XXXY= 0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4146 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6276 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288635004D+02 E-N=-1.003392915233D+03 KE= 2.321957635452D+02 1|1|UNPC-CHWS-LAP64|FTS|RB3LYP|6-31G(d)|C6H10|JRC10|03-Feb-2013|0||# o pt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Chair_ts_631G_d _v3||0,1|C,0.9523233321,1.218606008,-0.2468589807|H,1.3101949157,2.145 2205134,0.2016460405|H,0.8245174887,1.2998737663,-1.3248586026|C,1.429 3369407,-0.000044399,0.2712056594|C,0.9521946783,-1.2186434752,-0.2468 611069|H,1.8132757686,-0.0000653489,1.2919243501|H,1.309969167,-2.1452 965509,0.2016424948|H,0.8243810441,-1.2998967911,-1.3248608302|C,-0.95 23549599,-1.2185442656,0.2468889788|H,-1.3102265343,-2.14515839,-0.201 6176195|H,-0.8245502499,-1.2998143006,1.3248886434|C,-1.4293689619,0.0 001065049,-0.271174695|C,-0.9522270261,1.2187060706,0.2468919448|H,-1. 8133080564,0.0001279747,-1.29189326|H,-1.3100010888,2.1453587674,-0.20 16119733|H,-0.8244134579,1.2999589158,1.3248919565||Version=EM64W-G09R evC.01|State=1-A|HF=-234.556983|RMSD=9.775e-009|RMSF=1.224e-005|Dipole =0.0000022,-0.0000012,0.0000002|Quadrupole=-3.2152398,1.9223109,1.2929 289,0.000269,1.2074268,-0.0000628|PG=C01 [X(C6H10)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 8 minutes 42.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 03 17:34:33 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Chair_ts_631G_d_v3.chk ------------------ Chair_ts_631G_d_v3 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9523233321,1.218606008,-0.2468589807 H,0,1.3101949157,2.1452205134,0.2016460405 H,0,0.8245174887,1.2998737663,-1.3248586026 C,0,1.4293369407,-0.000044399,0.2712056594 C,0,0.9521946783,-1.2186434752,-0.2468611069 H,0,1.8132757686,-0.0000653489,1.2919243501 H,0,1.309969167,-2.1452965509,0.2016424948 H,0,0.8243810441,-1.2998967911,-1.3248608302 C,0,-0.9523549599,-1.2185442656,0.2468889788 H,0,-1.3102265343,-2.14515839,-0.2016176195 H,0,-0.8245502499,-1.2998143006,1.3248886434 C,0,-1.4293689619,0.0001065049,-0.271174695 C,0,-0.9522270261,1.2187060706,0.2468919448 H,0,-1.8133080564,0.0001279747,-1.29189326 H,0,-1.3100010888,2.1453587674,-0.2016119733 H,0,-0.8244134579,1.2999589158,1.3248919565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.5075 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 86.7984 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.9644 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 83.189 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 124.4236 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 103.6352 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 129.4131 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 92.2713 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 119.9509 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 117.6355 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6355 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 117.9645 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 103.6352 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 129.4132 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 92.2714 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 88.5075 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 86.7984 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 83.189 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 124.4236 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 44.126 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 44.126 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 88.5075 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 83.189 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 129.4131 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 86.7984 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 124.4236 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 92.2713 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 119.951 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 117.6355 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 44.126 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 129.4131 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 88.5075 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 83.1891 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 92.2713 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 86.7984 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 124.4237 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 117.9644 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.576 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6226 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.4308 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6158 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 65.1819 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -89.7715 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 63.7879 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -91.1654 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 89.9911 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -64.9623 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.0217 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.5761 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 41.4309 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -65.1819 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -63.7879 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -89.9911 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -22.6227 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -163.6157 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 89.7715 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 91.1655 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 64.9623 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.0217 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -65.1819 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 89.7715 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -63.7879 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 91.1655 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -89.9911 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 64.9623 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.576 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -22.6226 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 41.431 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -163.6157 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 65.1819 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 63.7879 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 89.9911 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.576 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -41.4309 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -89.7715 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -91.1655 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -64.9623 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 22.6226 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 163.6157 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 0.952323 1.218606 -0.246859 2 1 0 1.310195 2.145221 0.201646 3 1 0 0.824517 1.299874 -1.324859 4 6 0 1.429337 -0.000044 0.271206 5 6 0 0.952195 -1.218643 -0.246861 6 1 0 1.813276 -0.000065 1.291924 7 1 0 1.309969 -2.145297 0.201642 8 1 0 0.824381 -1.299897 -1.324861 9 6 0 -0.952355 -1.218544 0.246889 10 1 0 -1.310227 -2.145158 -0.201618 11 1 0 -0.824550 -1.299814 1.324889 12 6 0 -1.429369 0.000107 -0.271175 13 6 0 -0.952227 1.218706 0.246892 14 1 0 -1.813308 0.000128 -1.291893 15 1 0 -1.310001 2.145359 -0.201612 16 1 0 -0.824413 1.299959 1.324892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811273 0.000000 4 C 1.407495 2.149696 2.145464 0.000000 5 C 2.437249 3.412463 2.742501 1.407495 0.000000 6 H 2.143421 2.458465 3.084645 1.090539 2.143421 7 H 3.412463 4.290517 3.799351 2.149696 1.089883 8 H 2.742501 3.799351 2.599771 2.145464 1.088587 9 C 3.132298 4.054145 3.459783 2.675405 1.967511 10 H 4.054145 5.043469 4.205597 3.511450 2.445205 11 H 3.459785 4.205601 4.061892 2.807073 2.373565 12 C 2.675405 3.511450 2.807071 2.909704 2.675404 13 C 1.967512 2.445205 2.373565 2.675405 3.132297 14 H 3.197734 4.072880 2.940842 3.599726 3.197734 15 H 2.445205 2.651046 2.555914 3.511450 4.054145 16 H 2.373565 2.555915 3.120922 2.807072 3.459784 6 7 8 9 10 6 H 0.000000 7 H 2.458465 0.000000 8 H 3.084646 1.811273 0.000000 9 C 3.197734 2.445205 2.373564 0.000000 10 H 4.072881 2.651046 2.555913 1.089883 0.000000 11 H 2.940843 2.555914 3.120921 1.088587 1.811273 12 C 3.599725 3.511450 2.807072 1.407495 2.149696 13 C 3.197734 4.054145 3.459784 2.437250 3.412464 14 H 4.452889 4.072881 2.940843 2.143421 2.458464 15 H 4.072880 5.043469 4.205599 3.412464 4.290517 16 H 2.940842 4.205599 4.061892 2.742502 3.799352 11 12 13 14 15 11 H 0.000000 12 C 2.145465 0.000000 13 C 2.742503 1.407495 0.000000 14 H 3.084646 1.090539 2.143421 0.000000 15 H 3.799353 2.149696 1.089882 2.458464 0.000000 16 H 2.599773 2.145464 1.088587 3.084646 1.811273 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 0.950347 1.218624 -0.254203 2 1 0 1.311615 2.145257 0.191532 3 1 0 0.814238 1.299884 -1.331186 4 6 0 1.431399 -0.000002 0.260173 5 6 0 0.950344 -1.218626 -0.254202 6 1 0 1.823189 -0.000002 1.277904 7 1 0 1.311610 -2.145260 0.191533 8 1 0 0.814235 -1.299887 -1.331186 9 6 0 -0.950346 -1.218624 0.254202 10 1 0 -1.311614 -2.145257 -0.191534 11 1 0 -0.814238 -1.299886 1.331186 12 6 0 -1.431399 0.000002 -0.260173 13 6 0 -0.950344 1.218626 0.254203 14 1 0 -1.823189 0.000002 -1.277904 15 1 0 -1.311610 2.145260 -0.191533 16 1 0 -0.814235 1.299887 1.331186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148350 4.0709571 2.4592869 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288635004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\jrc10\3rd_yearlabsmod3\Chair_ts_631G_d_v3.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) (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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 2 cycles Convg = 0.8120D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09169 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552864 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552864 -0.028095 -0.033089 4.831600 0.552864 0.377857 5 C -0.047611 0.005478 -0.008052 0.552864 5.092115 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040064 0.148789 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009393 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040064 0.002173 -0.007663 -0.055275 -0.040064 -0.000547 13 C 0.148789 -0.009393 -0.023418 -0.040064 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009393 -0.000789 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040064 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040064 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148789 -0.009393 -0.023418 -0.040064 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009393 -0.000789 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009393 -0.023418 5.092115 0.359563 0.375396 0.552864 10 H -0.000789 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552864 -0.028095 -0.033089 4.831601 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552864 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148789 -0.001121 -0.009393 -0.023418 2 H -0.009393 -0.000048 -0.000789 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040064 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552864 0.377857 -0.028095 -0.033089 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150902 4 C -0.045887 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330029 10 H 0.144637 11 H 0.150902 12 C -0.045887 13 C -0.330028 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068981 5 C -0.034490 9 C -0.034490 12 C 0.068980 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 H -0.001759 3 H -0.029317 4 C -0.199728 5 C 0.126314 6 H 0.009252 7 H -0.001759 8 H -0.029317 9 C 0.126314 10 H -0.001759 11 H -0.029317 12 C -0.199728 13 C 0.126314 14 H 0.009252 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 H 0.000000 3 H 0.000000 4 C -0.190476 5 C 0.095238 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 H 0.000000 11 H 0.000000 12 C -0.190476 13 C 0.095238 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0111 YYYY= -319.8150 ZZZZ= -91.2952 XXXY= 0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4146 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6276 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288635004D+02 E-N=-1.003392915759D+03 KE= 2.321957637445D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.564 14.515 0.000 78.977 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 --- -565.5348 -0.0010 -0.0006 -0.0004 21.8546 27.2519 Low frequencies --- 39.6957 194.5001 267.9704 ****** 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 -- -565.5348 194.5001 267.9373 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6146 387.7325 439.3680 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9929 518.3567 780.3204 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4991 828.5265 882.7236 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4216 0.0000 30.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5651 988.7919 990.0066 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1492 1036.7493 1053.4061 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0575 1127.1796 1127.5264 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8368 1260.0148 1271.6600 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1172 1301.6553 1439.5463 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5579 1549.5186 1550.5100 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0663 1609.5384 3127.8819 Red. masses -- 1.6155 2.9394 1.0584 Frc consts -- 2.3047 4.4866 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9165 3132.0865 3132.6182 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2923 52.7864 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6716 3144.9523 3196.4085 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3289 6.7111 IR Inten -- 21.8229 0.0000 11.1855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7244 3200.5396 3202.7656 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.73581 443.32111 733.84737 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51483 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.3 (Joules/Mol) 89.14036 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.43 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.32 4501.81 4506.37 4507.13 4523.04 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882930D-52 -52.054074 -119.858934 Total V=0 0.193280D+14 13.286187 30.592576 Vib (Bot) 0.234010D-64 -64.630766 -148.817839 Vib (Bot) 1 0.102730D+01 0.011696 0.026931 Vib (Bot) 2 0.722050D+00 -0.141433 -0.325661 Vib (Bot) 3 0.482830D+00 -0.316206 -0.728091 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393652D+00 -0.404888 -0.932288 Vib (Bot) 6 0.341361D+00 -0.466786 -1.074814 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512265D+01 0.709495 1.633672 Vib (V=0) 1 0.164251D+01 0.215509 0.496228 Vib (V=0) 2 0.137827D+01 0.139334 0.320828 Vib (V=0) 3 0.119507D+01 0.077394 0.178206 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055518 0.127836 Vib (V=0) 6 0.110542D+01 0.043525 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000527 0.000028613 -0.000011237 2 1 -0.000001178 -0.000005022 0.000000406 3 1 0.000004379 -0.000000009 0.000003859 4 6 0.000012079 0.000000177 0.000036598 5 6 -0.000000481 -0.000029005 -0.000011130 6 1 -0.000004347 -0.000000027 -0.000008118 7 1 -0.000001261 0.000005189 0.000000349 8 1 0.000004373 0.000000088 0.000003798 9 6 0.000000507 -0.000028862 0.000011215 10 1 0.000001230 0.000005189 -0.000000334 11 1 -0.000004360 0.000000109 -0.000003891 12 6 -0.000012058 0.000000206 -0.000036567 13 6 0.000000446 0.000028413 0.000011352 14 1 0.000004357 -0.000000015 0.000008080 15 1 0.000001172 -0.000005022 -0.000000402 16 1 -0.000004332 -0.000000020 -0.000003978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036598 RMS 0.000012239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026331 RMS 0.000005275 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 --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33918 0.34579 0.34980 0.38940 Eigenvalues --- 0.45136 0.47084 Eigenvectors required to have negative eigenvalues: R4 R13 R5 R7 R14 1 0.36277 -0.36277 0.23093 0.23093 -0.23093 R16 R6 R8 R15 R17 1 -0.23093 0.13742 0.13742 -0.13742 -0.13742 Angle between quadratic step and forces= 75.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R22 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A7 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A32 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A39 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09929 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D3 -0.72310 0.00000 0.00000 0.00009 0.00009 -0.72301 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D7 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D11 -0.94286 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D13 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94286 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D25 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D29 -3.09929 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D31 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09929 0.00000 0.00000 0.00005 0.00005 3.09933 D37 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D41 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D42 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000106 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.100383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5075 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7984 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9644 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.189 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6352 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4131 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2713 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9509 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6355 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6355 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6352 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4132 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2714 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7984 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4236 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.126 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6352 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5075 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.189 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4131 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7984 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4236 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2713 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.951 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6355 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.126 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4131 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.1891 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2713 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7984 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4237 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9644 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.576 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4308 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6158 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1819 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7879 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1654 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.9911 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9623 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0217 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5761 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.4309 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1819 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7879 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.9911 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6227 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7715 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1655 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9623 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0217 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1819 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7879 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1655 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.9911 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9623 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.576 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.431 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6157 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1819 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7879 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.9911 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.576 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.4309 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7715 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1655 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9623 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6226 -DE/DX = 0.0 ! ! 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-0.00223103,0.00215993,0.00388993,0.02633491,0.00314049,0.05522164,0.0 0402888,-0.00162940,-0.00356763,0.00002678,0.00037451,0.00031189,0.000 40570,0.00021246,0.00029027,-0.00077756,0.00239378,0.00105614,-0.00159 361,-0.00100332,0.00027280,0.00051834,-0.00014380,0.00015462,0.0001134 9,0.00003427,-0.00010784,0.00011512,0.00006451,-0.00004335,0.00169028, 0.00005283,0.00080437,-0.00056837,-0.00001576,0.00045297,0.00068482,-0 .00076379,0.00010008,-0.00135996,0.00224940,-0.00902810,-0.04360754,-0 .01823317,-0.32849726,-0.00124354,-0.00169314,0.00107173,-0.00101437,- 0.00180102,-0.00989015,0.04258155,0.01990163,0.34661946||0.00000053,-0 .00002861,0.00001124,0.00000118,0.00000502,-0.00000041,-0.00000438,0., -0.00000386,-0.00001208,-0.00000018,-0.00003660,0.00000048,0.00002900, 0.00001113,0.00000435,0.00000003,0.00000812,0.00000126,-0.00000519,-0. 00000035,-0.00000437,-0.00000009,-0.00000380,-0.00000051,0.00002886,-0 .00001121,-0.00000123,-0.00000519,0.00000033,0.00000436,-0.00000011,0. 00000389,0.00001206,-0.00000021,0.00003657,-0.00000045,-0.00002841,-0. 00001135,-0.00000436,0.00000002,-0.00000808,-0.00000117,0.00000502,0.0 0000040,0.00000433,0.00000002,0.00000398|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 6 minutes 15.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 03 17:40:49 2013.