Entering Link 1 = C:\G09W\l1.exe PID= 3076. 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-Dec-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rdyear\Module 3\Cope rearrangement\Transiti on States\Chair\Frozen coordinate\reoptimisation\chair_6-31G_ahl10_OPT_NO FROZEN .chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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=-5/1,2,3; 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=4,11=1,14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- chair_6-31G_ahl10_OPT_NO FROZEN ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97805 1.21881 -0.25391 C 1.43786 -0.00021 0.26914 H 1.32534 2.14676 0.19828 H 0.83269 1.29795 -1.32917 C 0.97795 -1.21886 -0.2544 H 1.82117 -0.00044 1.29013 H 0.83196 -1.29736 -1.32961 H 1.32508 -2.14717 0.19717 C -0.97785 1.21895 0.25389 C -1.43788 0. -0.26912 H -1.32507 2.14695 -0.19824 H -0.83234 1.29808 1.32913 C -0.97812 -1.21873 0.25438 H -1.82133 -0.00017 -1.29005 H -0.83209 -1.29727 1.32959 H -1.32542 -2.14698 -0.19717 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4039 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4837 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4062 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4038 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4837 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.4063 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(5,13) 2.0212 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4065 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.484 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4066 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.484 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4039 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0879 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4038 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0906 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0879 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.7298 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.3691 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.9114 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 128.3032 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 91.7142 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.0154 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.1655 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.4851 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.5929 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 123.1838 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 43.5536 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.4985 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.6514 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6525 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.3716 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.7427 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 102.8926 calculate D2E/DX2 analytically ! ! A18 A(2,5,15) 91.6746 calculate D2E/DX2 analytically ! ! A19 A(2,5,16) 128.2835 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.0196 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 123.1772 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 82.6095 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 86.5058 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 88.1391 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 43.5491 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 102.9138 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 43.5535 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 128.3067 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.1687 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 82.5839 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 91.7175 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.491 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 123.1739 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.7302 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.3705 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.0143 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 120.499 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.6515 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6532 calculate D2E/DX2 analytically ! ! A40 A(5,13,10) 102.894 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 43.5493 calculate D2E/DX2 analytically ! ! A42 A(7,13,10) 91.6763 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 123.1743 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 86.5084 calculate D2E/DX2 analytically ! ! A45 A(8,13,10) 128.2854 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 82.6066 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 88.1408 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 118.3717 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.7425 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.0189 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7482 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 21.3023 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -38.8603 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 164.6938 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 66.364 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -90.082 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 65.0152 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -91.4308 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 90.8174 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -65.6286 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.0539 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 38.8209 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -177.7539 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,13) -66.3834 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,15) -90.8211 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,16) -65.0666 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -164.7334 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) -21.3082 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,13) 90.0623 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,15) 65.6246 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,16) 91.3791 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.1091 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 66.3597 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -90.0897 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 65.0091 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -91.4404 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 90.8115 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -65.638 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.7509 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 21.3014 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -38.857 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 164.6935 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,5) -66.3787 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,7) -90.8159 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,8) -65.0611 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) 38.8238 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) -177.7526 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,5) 90.0704 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,7) 65.6332 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,8) 91.388 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -164.7271 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -21.3035 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 0.978046 1.218805 -0.253913 2 6 0 1.437858 -0.000213 0.269141 3 1 0 1.325338 2.146757 0.198277 4 1 0 0.832694 1.297946 -1.329170 5 6 0 0.977951 -1.218863 -0.254398 6 1 0 1.821168 -0.000443 1.290129 7 1 0 0.831956 -1.297364 -1.329611 8 1 0 1.325081 -2.147171 0.197169 9 6 0 -0.977848 1.218946 0.253894 10 6 0 -1.437884 -0.000004 -0.269115 11 1 0 -1.325070 2.146953 -0.198238 12 1 0 -0.832335 1.298078 1.329130 13 6 0 -0.978121 -1.218727 0.254383 14 1 0 -1.821334 -0.000171 -1.290050 15 1 0 -0.832093 -1.297271 1.329588 16 1 0 -1.325417 -2.146978 -0.197173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403929 0.000000 3 H 1.089120 2.151084 0.000000 4 H 1.087919 2.146168 1.815564 0.000000 5 C 2.437668 1.403822 3.413648 2.740540 0.000000 6 H 2.140441 1.090570 2.459361 3.086037 2.140356 7 H 2.740360 2.146096 3.799979 2.595310 1.087915 8 H 3.413752 2.151122 4.293928 3.800130 1.089113 9 C 2.020740 2.705959 2.483665 2.406324 3.166453 10 C 2.706002 2.925681 3.530217 2.822041 2.705937 11 H 2.483727 3.530232 2.679904 2.579877 4.078698 12 H 2.406198 2.821863 2.579658 3.136699 3.481334 13 C 3.166467 2.705910 4.078671 3.481427 2.021157 14 H 3.224285 3.612950 4.089739 2.954742 3.223939 15 H 3.480620 2.821274 4.218495 4.071322 2.406537 16 H 4.078928 3.530119 5.061526 4.219758 2.483984 6 7 8 9 10 6 H 0.000000 7 H 3.086030 0.000000 8 H 2.459493 1.815599 0.000000 9 C 3.224156 3.480617 4.078902 0.000000 10 C 3.612847 2.821342 3.530116 1.403927 0.000000 11 H 4.089665 4.218541 5.061536 1.089120 2.151087 12 H 2.954447 4.071251 4.219659 1.087919 2.146181 13 C 3.223818 2.406574 2.483953 2.437673 1.403823 14 H 4.463759 2.953679 4.089176 2.140439 1.090570 15 H 2.953492 3.136941 2.580330 2.740385 2.146098 16 H 4.089092 2.580410 2.679673 3.413753 2.151121 11 12 13 14 15 11 H 0.000000 12 H 1.815552 0.000000 13 C 3.413655 2.740555 0.000000 14 H 2.459364 3.086045 2.140364 0.000000 15 H 3.799994 2.595349 1.087915 3.086028 0.000000 16 H 4.293931 3.800150 1.089113 2.459491 1.815591 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 0.978048 1.218804 -0.253913 2 6 0 1.437858 -0.000215 0.269141 3 1 0 1.325341 2.146755 0.198277 4 1 0 0.832696 1.297945 -1.329170 5 6 0 0.977949 -1.218864 -0.254398 6 1 0 1.821168 -0.000446 1.290129 7 1 0 0.831954 -1.297365 -1.329611 8 1 0 1.325078 -2.147173 0.197169 9 6 0 -0.977846 1.218947 0.253894 10 6 0 -1.437884 -0.000002 -0.269115 11 1 0 -1.325067 2.146955 -0.198238 12 1 0 -0.832333 1.298079 1.329130 13 6 0 -0.978123 -1.218726 0.254383 14 1 0 -1.821334 -0.000168 -1.290050 15 1 0 -0.832095 -1.297270 1.329588 16 1 0 -1.325420 -2.146976 -0.197173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5068865 3.9617967 2.4205941 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 229.4833174654 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=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) = -234.556807009 A.U. after 13 cycles Convg = 0.4308D-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 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= 1.31D-01 2.05D-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= 2.68D-02 5.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-04 3.19D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.83D-07 8.70D-05. 16 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.19D-10 1.99D-06. Inverted reduced A of dimension 196 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 -- -10.18619 -10.18618 -10.18617 -10.18617 -10.17014 Alpha occ. eigenvalues -- -10.17013 -0.80377 -0.75031 -0.69538 -0.63162 Alpha occ. eigenvalues -- -0.55455 -0.54161 -0.46938 -0.45073 -0.43125 Alpha occ. eigenvalues -- -0.40220 -0.37213 -0.36034 -0.35653 -0.35036 Alpha occ. eigenvalues -- -0.33571 -0.25492 -0.19876 Alpha virt. eigenvalues -- -0.00485 0.04955 0.10952 0.11184 0.13088 Alpha virt. eigenvalues -- 0.14125 0.15008 0.15408 0.18929 0.19133 Alpha virt. eigenvalues -- 0.19878 0.19957 0.22341 0.30701 0.31679 Alpha virt. eigenvalues -- 0.35541 0.35674 0.50158 0.50919 0.51672 Alpha virt. eigenvalues -- 0.52078 0.57322 0.57383 0.60881 0.62821 Alpha virt. eigenvalues -- 0.63850 0.65255 0.66727 0.73104 0.74261 Alpha virt. eigenvalues -- 0.79571 0.80978 0.81379 0.84126 0.86128 Alpha virt. eigenvalues -- 0.86271 0.87733 0.90468 0.93689 0.94424 Alpha virt. eigenvalues -- 0.94880 0.96224 0.97602 1.05788 1.16576 Alpha virt. eigenvalues -- 1.16964 1.21918 1.22164 1.37115 1.39392 Alpha virt. eigenvalues -- 1.39903 1.53215 1.55167 1.58618 1.73144 Alpha virt. eigenvalues -- 1.73679 1.74214 1.79067 1.79703 1.88949 Alpha virt. eigenvalues -- 1.97268 2.01440 2.03360 2.07206 2.08274 Alpha virt. eigenvalues -- 2.08399 2.23266 2.24950 2.25364 2.26643 Alpha virt. eigenvalues -- 2.27970 2.30015 2.30250 2.48238 2.52718 Alpha virt. eigenvalues -- 2.57487 2.58632 2.75981 2.79705 2.82586 Alpha virt. eigenvalues -- 2.85914 4.14831 4.26413 4.26438 4.40821 Alpha virt. eigenvalues -- 4.41476 4.50780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090202 0.555709 0.360185 0.374668 -0.046861 -0.053383 2 C 0.555709 4.807990 -0.027948 -0.033423 0.555896 0.377281 3 H 0.360185 -0.027948 0.575994 -0.041781 0.005398 -0.007181 4 H 0.374668 -0.033423 -0.041781 0.573707 -0.008288 0.005626 5 C -0.046861 0.555896 0.005398 -0.008288 5.090196 -0.053380 6 H -0.053383 0.377281 -0.007181 0.005626 -0.053380 0.617369 7 H -0.008289 -0.033436 -0.000104 0.004896 0.374672 0.005627 8 H 0.005398 -0.027942 -0.000204 -0.000105 0.360181 -0.007180 9 C 0.141058 -0.036314 -0.008566 -0.020671 -0.021269 -0.001058 10 C -0.036310 -0.049579 0.001844 -0.006614 -0.036298 -0.000442 11 H -0.008563 0.001844 -0.000599 -0.001839 0.000529 -0.000042 12 H -0.020679 -0.006617 -0.001840 0.002119 -0.000098 0.001431 13 C -0.021269 -0.036300 0.000529 -0.000098 0.140811 -0.001066 14 H -0.001058 -0.000442 -0.000042 0.001430 -0.001065 0.000025 15 H -0.000098 -0.006620 -0.000040 0.000066 -0.020659 0.001434 16 H 0.000528 0.001842 -0.000002 -0.000040 -0.008542 -0.000042 7 8 9 10 11 12 1 C -0.008289 0.005398 0.141058 -0.036310 -0.008563 -0.020679 2 C -0.033436 -0.027942 -0.036314 -0.049579 0.001844 -0.006617 3 H -0.000104 -0.000204 -0.008566 0.001844 -0.000599 -0.001840 4 H 0.004896 -0.000105 -0.020671 -0.006614 -0.001839 0.002119 5 C 0.374672 0.360181 -0.021269 -0.036298 0.000529 -0.000098 6 H 0.005627 -0.007180 -0.001058 -0.000442 -0.000042 0.001431 7 H 0.573709 -0.041787 -0.000098 -0.006617 -0.000040 0.000066 8 H -0.041787 0.575965 0.000528 0.001842 -0.000002 -0.000040 9 C -0.000098 0.000528 5.090196 0.555711 0.360184 0.374670 10 C -0.006617 0.001842 0.555711 4.807973 -0.027947 -0.033424 11 H -0.000040 -0.000002 0.360184 -0.027947 0.575993 -0.041784 12 H 0.000066 -0.000040 0.374670 -0.033424 -0.041784 0.573717 13 C -0.020656 -0.008545 -0.046860 0.555895 0.005397 -0.008287 14 H 0.001433 -0.000042 -0.053382 0.377281 -0.007181 0.005626 15 H 0.002117 -0.001834 -0.008289 -0.033435 -0.000104 0.004895 16 H -0.001834 -0.000602 0.005397 -0.027942 -0.000204 -0.000105 13 14 15 16 1 C -0.021269 -0.001058 -0.000098 0.000528 2 C -0.036300 -0.000442 -0.006620 0.001842 3 H 0.000529 -0.000042 -0.000040 -0.000002 4 H -0.000098 0.001430 0.000066 -0.000040 5 C 0.140811 -0.001065 -0.020659 -0.008542 6 H -0.001066 0.000025 0.001434 -0.000042 7 H -0.020656 0.001433 0.002117 -0.001834 8 H -0.008545 -0.000042 -0.001834 -0.000602 9 C -0.046860 -0.053382 -0.008289 0.005397 10 C 0.555895 0.377281 -0.033435 -0.027942 11 H 0.005397 -0.007181 -0.000104 -0.000204 12 H -0.008287 0.005626 0.004895 -0.000105 13 C 5.090203 -0.053380 0.374675 0.360180 14 H -0.053380 0.617367 0.005627 -0.007181 15 H 0.374675 0.005627 0.573713 -0.041789 16 H 0.360180 -0.007181 -0.041789 0.575967 Mulliken atomic charges: 1 1 C -0.331238 2 C -0.041940 3 H 0.144360 4 H 0.150349 5 C -0.331222 6 H 0.114982 7 H 0.150342 8 H 0.144370 9 C -0.331238 10 C -0.041938 11 H 0.144358 12 H 0.150350 13 C -0.331228 14 H 0.114984 15 H 0.150343 16 H 0.144367 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036529 2 C 0.073041 5 C -0.036510 9 C -0.036531 10 C 0.073046 13 C -0.036518 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.892656 2 C -0.392230 3 H 0.505855 4 H 0.372729 5 C -0.892501 6 H 0.420293 7 H 0.372595 8 H 0.505922 9 C -0.892655 10 C -0.392263 11 H 0.505872 12 H 0.372705 13 C -0.892509 14 H 0.420323 15 H 0.372594 16 H 0.505926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014072 2 C 0.028062 3 H 0.000000 4 H 0.000000 5 C -0.013984 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.014078 10 C 0.028060 11 H 0.000000 12 H 0.000000 13 C -0.013989 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 577.6362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3058 YY= -35.5052 ZZ= -36.3128 XY= 0.0005 XZ= 1.6731 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2645 YY= 2.5360 ZZ= 1.7285 XY= 0.0005 XZ= 1.6731 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0052 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0004 XXZ= -0.0008 XZZ= 0.0005 YZZ= 0.0016 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.1058 YYYY= -319.4996 ZZZZ= -91.5722 XXXY= 0.0033 XXXZ= 10.4054 YYYX= 0.0004 YYYZ= -0.0005 ZZZX= 1.4329 ZZZY= -0.0002 XXYY= -112.7487 XXZZ= -74.5234 YYZZ= -70.6349 XXYZ= -0.0005 YYXZ= 3.4142 ZZXY= 0.0004 N-N= 2.294833174654D+02 E-N=-1.001101866077D+03 KE= 2.321804965949D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.182 0.000 123.313 13.008 -0.001 79.361 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 -0.001705396 -0.000017534 0.000410260 2 6 -0.000083508 0.000001112 0.000042103 3 1 0.000065567 0.000043585 0.000030953 4 1 -0.000027518 -0.000007892 -0.000029313 5 6 -0.001650114 0.000019605 0.000402113 6 1 0.000049727 -0.000000458 0.000006971 7 1 -0.000030011 0.000002543 -0.000026758 8 1 0.000066197 -0.000040551 0.000039559 9 6 0.001708109 -0.000014797 -0.000406286 10 6 0.000083122 0.000000578 -0.000044235 11 1 -0.000063618 0.000043060 -0.000033418 12 1 0.000021332 -0.000009699 0.000029697 13 6 0.001650033 0.000018782 -0.000400383 14 1 -0.000047685 -0.000000672 -0.000007574 15 1 0.000029811 0.000003060 0.000026885 16 1 -0.000066046 -0.000040724 -0.000040573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708109 RMS 0.000499717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000684731 RMS 0.000145345 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 --- -0.01966 0.00364 0.00583 0.00596 0.00666 Eigenvalues --- 0.01393 0.01466 0.01696 0.01702 0.01825 Eigenvalues --- 0.02014 0.02228 0.02244 0.02282 0.02448 Eigenvalues --- 0.03970 0.05699 0.06393 0.07251 0.07615 Eigenvalues --- 0.08640 0.08799 0.09115 0.09303 0.10971 Eigenvalues --- 0.11076 0.11628 0.13586 0.25940 0.26090 Eigenvalues --- 0.28027 0.28863 0.29024 0.29823 0.30562 Eigenvalues --- 0.33032 0.34292 0.34633 0.34989 0.39481 Eigenvalues --- 0.45581 0.48025 Eigenvectors required to have negative eigenvalues: R4 R13 R5 R9 R15 1 0.36195 -0.36191 0.23232 0.23230 -0.23229 R17 R16 R14 R10 R6 1 -0.23227 -0.13773 -0.13772 0.13772 0.13768 RFO step: Lambda0=2.106723701D-08 Lambda=-3.40188440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01161056 RMS(Int)= 0.00017352 Iteration 2 RMS(Cart)= 0.00011101 RMS(Int)= 0.00010760 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65304 0.00002 0.00000 0.00623 0.00623 2.65927 R2 2.05814 0.00023 0.00000 0.00140 0.00134 2.05948 R3 2.05587 0.00011 0.00000 0.00119 0.00114 2.05701 R4 3.81864 -0.00068 0.00000 -0.09938 -0.09939 3.71925 R5 4.69356 -0.00026 0.00000 -0.07219 -0.07215 4.62142 R6 4.54706 -0.00028 0.00000 -0.06141 -0.06140 4.48566 R7 2.65284 0.00002 0.00000 0.00643 0.00643 2.65927 R8 2.06088 0.00003 0.00000 -0.00008 -0.00008 2.06080 R9 4.69345 -0.00026 0.00000 -0.07206 -0.07202 4.62142 R10 4.54729 -0.00029 0.00000 -0.06166 -0.06164 4.48565 R11 2.05586 0.00011 0.00000 0.00119 0.00114 2.05700 R12 2.05813 0.00023 0.00000 0.00141 0.00135 2.05948 R13 3.81943 -0.00067 0.00000 -0.10017 -0.10019 3.71924 R14 4.54770 -0.00028 0.00000 -0.06207 -0.06205 4.48564 R15 4.69405 -0.00025 0.00000 -0.07267 -0.07263 4.62142 R16 4.54777 -0.00028 0.00000 -0.06214 -0.06213 4.48564 R17 4.69399 -0.00025 0.00000 -0.07262 -0.07258 4.62141 R18 2.65304 0.00002 0.00000 0.00623 0.00623 2.65927 R19 2.05814 0.00023 0.00000 0.00140 0.00134 2.05948 R20 2.05587 0.00011 0.00000 0.00119 0.00114 2.05701 R21 2.65284 0.00002 0.00000 0.00643 0.00643 2.65927 R22 2.06088 0.00003 0.00000 -0.00008 -0.00008 2.06080 R23 2.05586 0.00011 0.00000 0.00120 0.00114 2.05701 R24 2.05813 0.00023 0.00000 0.00141 0.00135 2.05948 A1 2.07223 -0.00009 0.00000 -0.00781 -0.00801 2.06422 A2 2.06593 -0.00004 0.00000 -0.00664 -0.00695 2.05898 A3 1.79614 -0.00004 0.00000 0.01214 0.01220 1.80834 A4 2.23931 0.00003 0.00000 0.01875 0.01888 2.25819 A5 1.60071 -0.00004 0.00000 0.00913 0.00921 1.60992 A6 1.97249 -0.00002 0.00000 -0.00853 -0.00881 1.96368 A7 1.53878 0.00014 0.00000 0.00572 0.00569 1.54447 A8 1.50945 0.00007 0.00000 0.00547 0.00543 1.51488 A9 1.44152 0.00008 0.00000 0.01024 0.01019 1.45171 A10 2.14996 0.00020 0.00000 0.02118 0.02122 2.17119 A11 0.76015 0.00011 0.00000 0.00990 0.00994 0.77009 A12 2.10310 0.00006 0.00000 -0.00916 -0.00936 2.09374 A13 2.05341 -0.00002 0.00000 -0.00014 -0.00021 2.05320 A14 2.05342 -0.00002 0.00000 -0.00016 -0.00023 2.05320 A15 2.06597 -0.00003 0.00000 -0.00667 -0.00699 2.05898 A16 2.07245 -0.00009 0.00000 -0.00803 -0.00822 2.06423 A17 1.79581 -0.00004 0.00000 0.01247 0.01253 1.80834 A18 1.60002 -0.00004 0.00000 0.00981 0.00988 1.60990 A19 2.23897 0.00002 0.00000 0.01909 0.01922 2.25819 A20 1.97256 -0.00002 0.00000 -0.00860 -0.00889 1.96367 A21 2.14985 0.00019 0.00000 0.02129 0.02134 2.17119 A22 1.44181 0.00007 0.00000 0.00996 0.00991 1.45172 A23 1.50981 0.00006 0.00000 0.00512 0.00508 1.51490 A24 1.53832 0.00014 0.00000 0.00616 0.00614 1.54445 A25 0.76008 0.00010 0.00000 0.00998 0.01001 0.77009 A26 1.79619 -0.00004 0.00000 0.01210 0.01216 1.80834 A27 0.76015 0.00011 0.00000 0.00990 0.00994 0.77009 A28 2.23937 0.00003 0.00000 0.01869 0.01882 2.25819 A29 1.53883 0.00014 0.00000 0.00566 0.00564 1.54447 A30 1.44136 0.00008 0.00000 0.01040 0.01035 1.45171 A31 1.60077 -0.00004 0.00000 0.00907 0.00915 1.60992 A32 1.50955 0.00007 0.00000 0.00537 0.00533 1.51488 A33 2.14979 0.00020 0.00000 0.02135 0.02140 2.17119 A34 2.07223 -0.00009 0.00000 -0.00782 -0.00801 2.06422 A35 2.06596 -0.00004 0.00000 -0.00666 -0.00698 2.05898 A36 1.97247 -0.00002 0.00000 -0.00851 -0.00879 1.96368 A37 2.10310 0.00006 0.00000 -0.00917 -0.00937 2.09374 A38 2.05341 -0.00002 0.00000 -0.00014 -0.00021 2.05319 A39 2.05344 -0.00002 0.00000 -0.00017 -0.00024 2.05320 A40 1.79584 -0.00004 0.00000 0.01244 0.01250 1.80834 A41 0.76008 0.00010 0.00000 0.00997 0.01001 0.77009 A42 1.60005 -0.00004 0.00000 0.00978 0.00985 1.60990 A43 2.14980 0.00019 0.00000 0.02135 0.02139 2.17119 A44 1.50986 0.00006 0.00000 0.00508 0.00504 1.51490 A45 2.23900 0.00002 0.00000 0.01906 0.01918 2.25819 A46 1.44176 0.00007 0.00000 0.01001 0.00996 1.45172 A47 1.53835 0.00014 0.00000 0.00613 0.00611 1.54446 A48 2.06598 -0.00003 0.00000 -0.00667 -0.00700 2.05898 A49 2.07245 -0.00009 0.00000 -0.00802 -0.00822 2.06423 A50 1.97255 -0.00002 0.00000 -0.00858 -0.00888 1.96367 D1 3.10229 0.00015 0.00000 -0.00264 -0.00266 3.09963 D2 0.37179 0.00011 0.00000 0.02260 0.02253 0.39433 D3 -0.67824 -0.00010 0.00000 -0.04346 -0.04336 -0.72160 D4 2.87445 -0.00014 0.00000 -0.01822 -0.01817 2.85628 D5 1.15827 0.00005 0.00000 -0.01992 -0.01987 1.13840 D6 -1.57223 0.00000 0.00000 0.00532 0.00533 -1.56690 D7 1.13473 0.00000 0.00000 -0.02051 -0.02051 1.11422 D8 -1.59577 -0.00005 0.00000 0.00474 0.00468 -1.59109 D9 1.58506 0.00010 0.00000 -0.01388 -0.01376 1.57130 D10 -1.14543 0.00005 0.00000 0.01137 0.01143 -1.13400 D11 -0.94342 0.00003 0.00000 0.00030 0.00039 -0.94303 D12 0.67755 0.00010 0.00000 0.04413 0.04403 0.72158 D13 -3.10239 -0.00014 0.00000 0.00272 0.00275 -3.09965 D14 -1.15861 -0.00004 0.00000 0.02025 0.02019 -1.13842 D15 -1.58513 -0.00010 0.00000 0.01394 0.01382 -1.57131 D16 -1.13563 0.00001 0.00000 0.02136 0.02137 -1.11425 D17 -2.87514 0.00014 0.00000 0.01889 0.01884 -2.85630 D18 -0.37190 -0.00010 0.00000 -0.02252 -0.02245 -0.39434 D19 1.57188 0.00000 0.00000 -0.00500 -0.00500 1.56689 D20 1.14536 -0.00005 0.00000 -0.01130 -0.01137 1.13399 D21 1.59487 0.00005 0.00000 -0.00388 -0.00382 1.59105 D22 0.94438 -0.00003 0.00000 -0.00124 -0.00132 0.94306 D23 1.15820 0.00005 0.00000 -0.01985 -0.01979 1.13840 D24 -1.57236 0.00000 0.00000 0.00545 0.00546 -1.56691 D25 1.13462 0.00000 0.00000 -0.02040 -0.02041 1.11422 D26 -1.59594 -0.00005 0.00000 0.00490 0.00484 -1.59109 D27 1.58496 0.00010 0.00000 -0.01377 -0.01366 1.57130 D28 -1.14560 0.00005 0.00000 0.01153 0.01159 -1.13401 D29 3.10234 0.00015 0.00000 -0.00269 -0.00271 3.09963 D30 0.37178 0.00011 0.00000 0.02261 0.02254 0.39432 D31 -0.67818 -0.00010 0.00000 -0.04352 -0.04342 -0.72160 D32 2.87444 -0.00015 0.00000 -0.01822 -0.01817 2.85627 D33 -1.15853 -0.00004 0.00000 0.02016 0.02011 -1.13842 D34 -1.58504 -0.00010 0.00000 0.01384 0.01373 -1.57131 D35 -1.13553 0.00001 0.00000 0.02127 0.02128 -1.11425 D36 0.67760 0.00010 0.00000 0.04408 0.04398 0.72158 D37 -3.10237 -0.00014 0.00000 0.00270 0.00272 -3.09965 D38 1.57203 0.00000 0.00000 -0.00513 -0.00513 1.56689 D39 1.14551 -0.00005 0.00000 -0.01145 -0.01152 1.13400 D40 1.59502 0.00005 0.00000 -0.00403 -0.00397 1.59105 D41 -2.87503 0.00014 0.00000 0.01879 0.01874 -2.85629 D42 -0.37182 -0.00010 0.00000 -0.02260 -0.02252 -0.39434 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.048748 0.001800 NO RMS Displacement 0.011604 0.001200 NO Predicted change in Energy=-1.834221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952342 1.218409 -0.248215 2 6 0 1.429397 -0.000095 0.269426 3 1 0 1.310557 2.145092 0.199745 4 1 0 0.822645 1.299405 -1.325943 5 6 0 0.952155 -1.218513 -0.248234 6 1 0 1.814586 -0.000133 1.289662 7 1 0 0.822425 -1.299466 -1.325960 8 1 0 1.310232 -2.145263 0.199694 9 6 0 -0.952161 1.218551 0.248226 10 6 0 -1.429397 0.000121 -0.269421 11 1 0 -1.310234 2.145290 -0.199731 12 1 0 -0.822454 1.299524 1.325955 13 6 0 -0.952336 -1.218372 0.248233 14 1 0 -1.814590 0.000146 -1.289655 15 1 0 -0.822623 -1.299351 1.325960 16 1 0 -1.310553 -2.145066 -0.199700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407226 0.000000 3 H 1.089829 2.149606 0.000000 4 H 1.088521 2.145239 1.811344 0.000000 5 C 2.436922 1.407223 3.412180 2.741922 0.000000 6 H 2.143216 1.090528 2.458446 3.084499 2.143213 7 H 2.741917 2.145236 3.798820 2.598871 1.088520 8 H 3.412184 2.149607 4.290355 3.798821 1.089828 9 C 1.968143 2.675325 2.445552 2.373706 3.132438 10 C 2.675323 2.909133 3.511177 2.806433 2.675313 11 H 2.445549 3.511177 2.651062 2.555982 4.054124 12 H 2.373708 2.806438 2.555987 3.120723 3.459453 13 C 3.132437 2.675314 4.054125 3.459449 1.968138 14 H 3.197605 3.599193 4.072549 2.940136 3.197587 15 H 3.459428 2.806408 4.205116 4.061160 2.373701 16 H 4.054135 3.511169 5.043335 4.205156 2.445548 6 7 8 9 10 6 H 0.000000 7 H 3.084498 0.000000 8 H 2.458452 1.811339 0.000000 9 C 3.197604 3.459426 4.054137 0.000000 10 C 3.599189 2.806404 3.511169 1.407226 0.000000 11 H 4.072546 4.205113 5.043335 1.089829 2.149606 12 H 2.940137 4.061162 4.205160 1.088522 2.145240 13 C 3.197584 2.373697 2.445547 2.436923 1.407223 14 H 4.452393 2.940095 4.072525 2.143216 1.090528 15 H 2.940095 3.120715 2.555995 2.741919 2.145236 16 H 4.072522 2.555993 2.651044 3.412184 2.149607 11 12 13 14 15 11 H 0.000000 12 H 1.811344 0.000000 13 C 3.412182 2.741926 0.000000 14 H 2.458445 3.084499 2.143215 0.000000 15 H 3.798821 2.598875 1.088521 3.084499 0.000000 16 H 4.290356 3.798824 1.089828 2.458453 1.811339 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 0.950652 1.218473 -0.254228 2 6 0 1.431070 0.000011 0.260393 3 1 0 1.311610 2.145187 0.191459 4 1 0 0.814145 1.299454 -1.331116 5 6 0 0.950672 -1.218449 -0.254242 6 1 0 1.822694 0.000008 1.278176 7 1 0 0.814147 -1.299417 -1.331127 8 1 0 1.311650 -2.145168 0.191419 9 6 0 -0.950678 1.218453 0.254228 10 6 0 -1.431069 -0.000019 -0.260393 11 1 0 -1.311652 2.145160 -0.191461 12 1 0 -0.814175 1.299440 1.331117 13 6 0 -0.950646 -1.218470 0.254241 14 1 0 -1.822697 -0.000029 -1.278174 15 1 0 -0.814123 -1.299435 1.331127 16 1 0 -1.311605 -2.145195 -0.191419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156887 4.0707497 2.4595626 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 230.6425727585 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) = -234.556982728 A.U. after 11 cycles Convg = 0.2249D-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 -0.000075560 0.000128351 -0.000036066 2 6 0.000198987 0.000002096 0.000122541 3 1 0.000012611 0.000015764 0.000006893 4 1 0.000022912 0.000016518 -0.000033682 5 6 -0.000076424 -0.000130705 -0.000037412 6 1 0.000000192 -0.000000003 0.000001361 7 1 0.000023371 -0.000016201 -0.000034618 8 1 0.000012899 -0.000015885 0.000007902 9 6 0.000076293 0.000128555 0.000036840 10 6 -0.000199599 0.000001883 -0.000122444 11 1 -0.000012961 0.000015799 -0.000007001 12 1 -0.000022835 0.000016323 0.000033106 13 6 0.000076021 -0.000130248 0.000037818 14 1 0.000000082 -0.000000143 -0.000001512 15 1 -0.000023085 -0.000016170 0.000034281 16 1 -0.000012905 -0.000015934 -0.000008009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199599 RMS 0.000066899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196985 RMS 0.000037393 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 --- -0.01965 0.00391 0.00583 0.00596 0.00665 Eigenvalues --- 0.01393 0.01466 0.01696 0.01702 0.01827 Eigenvalues --- 0.02014 0.02227 0.02243 0.02282 0.02449 Eigenvalues --- 0.03969 0.05698 0.06391 0.07249 0.07612 Eigenvalues --- 0.08636 0.08796 0.09112 0.09301 0.10967 Eigenvalues --- 0.11070 0.11622 0.13583 0.25936 0.26086 Eigenvalues --- 0.28025 0.28861 0.29020 0.29821 0.30559 Eigenvalues --- 0.33027 0.34289 0.34633 0.34989 0.39481 Eigenvalues --- 0.45580 0.48052 Eigenvectors required to have negative eigenvalues: R4 R13 R5 R15 R9 1 0.36266 -0.36264 0.23201 -0.23199 0.23199 R17 R16 R14 R10 R6 1 -0.23198 -0.13812 -0.13811 0.13810 0.13808 RFO step: Lambda0=2.621527995D-12 Lambda=-6.21639531D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026446 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65927 0.00019 0.00000 0.00053 0.00053 2.65981 R2 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R3 2.05701 0.00002 0.00000 0.00011 0.00011 2.05712 R4 3.71925 0.00001 0.00000 -0.00091 -0.00091 3.71834 R5 4.62142 0.00001 0.00000 -0.00041 -0.00041 4.62101 R6 4.48566 0.00002 0.00000 -0.00006 -0.00006 4.48560 R7 2.65927 0.00020 0.00000 0.00054 0.00054 2.65981 R8 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R9 4.62142 0.00001 0.00000 -0.00042 -0.00042 4.62101 R10 4.48565 0.00002 0.00000 -0.00005 -0.00005 4.48560 R11 2.05700 0.00003 0.00000 0.00011 0.00011 2.05712 R12 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R13 3.71924 0.00001 0.00000 -0.00090 -0.00090 3.71834 R14 4.48564 0.00002 0.00000 -0.00004 -0.00004 4.48560 R15 4.62142 0.00001 0.00000 -0.00041 -0.00041 4.62101 R16 4.48564 0.00002 0.00000 -0.00003 -0.00003 4.48560 R17 4.62141 0.00001 0.00000 -0.00041 -0.00041 4.62101 R18 2.65927 0.00019 0.00000 0.00053 0.00053 2.65981 R19 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R20 2.05701 0.00002 0.00000 0.00011 0.00011 2.05712 R21 2.65927 0.00020 0.00000 0.00054 0.00054 2.65981 R22 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R23 2.05701 0.00002 0.00000 0.00011 0.00011 2.05712 R24 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 A1 2.06422 0.00000 0.00000 -0.00030 -0.00030 2.06391 A2 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A3 1.80834 0.00001 0.00000 0.00039 0.00039 1.80874 A4 2.25819 0.00001 0.00000 0.00043 0.00043 2.25862 A5 1.60992 0.00001 0.00000 0.00048 0.00048 1.61041 A6 1.96368 -0.00001 0.00000 -0.00026 -0.00026 1.96342 A7 1.54447 0.00000 0.00000 0.00030 0.00030 1.54477 A8 1.51488 0.00000 0.00000 0.00006 0.00006 1.51494 A9 1.45171 0.00000 0.00000 0.00022 0.00022 1.45193 A10 2.17119 0.00000 0.00000 0.00038 0.00038 2.17156 A11 0.77009 0.00000 0.00000 0.00001 0.00001 0.77010 A12 2.09374 -0.00001 0.00000 -0.00018 -0.00018 2.09356 A13 2.05320 0.00000 0.00000 -0.00006 -0.00006 2.05314 A14 2.05320 0.00000 0.00000 -0.00006 -0.00006 2.05314 A15 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A16 2.06423 0.00000 0.00000 -0.00031 -0.00031 2.06391 A17 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A18 1.60990 0.00001 0.00000 0.00050 0.00050 1.61041 A19 2.25819 0.00001 0.00000 0.00043 0.00043 2.25862 A20 1.96367 -0.00001 0.00000 -0.00025 -0.00025 1.96342 A21 2.17119 0.00000 0.00000 0.00038 0.00038 2.17156 A22 1.45172 0.00000 0.00000 0.00021 0.00021 1.45193 A23 1.51490 0.00000 0.00000 0.00004 0.00004 1.51494 A24 1.54445 0.00000 0.00000 0.00031 0.00031 1.54477 A25 0.77009 0.00000 0.00000 0.00001 0.00001 0.77010 A26 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A27 0.77009 0.00000 0.00000 0.00001 0.00001 0.77010 A28 2.25819 0.00001 0.00000 0.00043 0.00043 2.25862 A29 1.54447 0.00000 0.00000 0.00030 0.00030 1.54477 A30 1.45171 0.00000 0.00000 0.00022 0.00022 1.45193 A31 1.60992 0.00001 0.00000 0.00049 0.00049 1.61041 A32 1.51488 0.00000 0.00000 0.00006 0.00006 1.51494 A33 2.17119 0.00000 0.00000 0.00038 0.00038 2.17156 A34 2.06422 0.00000 0.00000 -0.00031 -0.00031 2.06391 A35 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A36 1.96368 -0.00001 0.00000 -0.00026 -0.00026 1.96342 A37 2.09374 -0.00001 0.00000 -0.00018 -0.00018 2.09356 A38 2.05319 0.00000 0.00000 -0.00006 -0.00006 2.05314 A39 2.05320 0.00000 0.00000 -0.00006 -0.00006 2.05314 A40 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A41 0.77009 0.00000 0.00000 0.00001 0.00001 0.77010 A42 1.60990 0.00001 0.00000 0.00050 0.00050 1.61041 A43 2.17119 0.00000 0.00000 0.00037 0.00037 2.17156 A44 1.51490 0.00000 0.00000 0.00004 0.00004 1.51494 A45 2.25819 0.00001 0.00000 0.00043 0.00043 2.25862 A46 1.45172 0.00000 0.00000 0.00021 0.00021 1.45193 A47 1.54446 0.00000 0.00000 0.00031 0.00031 1.54477 A48 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A49 2.06423 0.00000 0.00000 -0.00031 -0.00031 2.06391 A50 1.96367 -0.00001 0.00000 -0.00025 -0.00025 1.96342 D1 3.09963 0.00000 0.00000 -0.00030 -0.00030 3.09933 D2 0.39433 0.00000 0.00000 0.00044 0.00044 0.39477 D3 -0.72160 -0.00002 0.00000 -0.00140 -0.00140 -0.72300 D4 2.85628 -0.00001 0.00000 -0.00066 -0.00066 2.85562 D5 1.13840 -0.00001 0.00000 -0.00070 -0.00070 1.13770 D6 -1.56690 0.00000 0.00000 0.00004 0.00004 -1.56686 D7 1.11422 -0.00001 0.00000 -0.00084 -0.00084 1.11338 D8 -1.59109 0.00000 0.00000 -0.00010 -0.00010 -1.59118 D9 1.57130 -0.00001 0.00000 -0.00062 -0.00062 1.57068 D10 -1.13400 0.00000 0.00000 0.00012 0.00012 -1.13388 D11 -0.94303 -0.00001 0.00000 0.00016 0.00016 -0.94287 D12 0.72158 0.00002 0.00000 0.00142 0.00142 0.72300 D13 -3.09965 0.00000 0.00000 0.00032 0.00032 -3.09933 D14 -1.13842 0.00001 0.00000 0.00071 0.00071 -1.13771 D15 -1.57131 0.00000 0.00000 0.00063 0.00063 -1.57068 D16 -1.11425 0.00001 0.00000 0.00087 0.00087 -1.11338 D17 -2.85630 0.00001 0.00000 0.00068 0.00068 -2.85562 D18 -0.39434 0.00000 0.00000 -0.00042 -0.00042 -0.39477 D19 1.56689 0.00000 0.00000 -0.00003 -0.00003 1.56686 D20 1.13399 0.00000 0.00000 -0.00011 -0.00011 1.13388 D21 1.59105 0.00000 0.00000 0.00013 0.00013 1.59118 D22 0.94306 0.00001 0.00000 -0.00019 -0.00019 0.94287 D23 1.13840 -0.00001 0.00000 -0.00070 -0.00070 1.13770 D24 -1.56691 0.00000 0.00000 0.00005 0.00005 -1.56686 D25 1.11422 -0.00001 0.00000 -0.00084 -0.00084 1.11338 D26 -1.59109 0.00000 0.00000 -0.00009 -0.00009 -1.59118 D27 1.57130 -0.00001 0.00000 -0.00062 -0.00062 1.57068 D28 -1.13401 0.00000 0.00000 0.00013 0.00013 -1.13388 D29 3.09963 0.00000 0.00000 -0.00030 -0.00030 3.09933 D30 0.39432 0.00000 0.00000 0.00045 0.00045 0.39477 D31 -0.72160 -0.00002 0.00000 -0.00140 -0.00140 -0.72300 D32 2.85627 -0.00001 0.00000 -0.00065 -0.00065 2.85562 D33 -1.13842 0.00001 0.00000 0.00071 0.00071 -1.13770 D34 -1.57131 0.00000 0.00000 0.00063 0.00063 -1.57068 D35 -1.11425 0.00001 0.00000 0.00087 0.00087 -1.11338 D36 0.72158 0.00002 0.00000 0.00142 0.00142 0.72300 D37 -3.09965 0.00000 0.00000 0.00032 0.00032 -3.09933 D38 1.56689 0.00000 0.00000 -0.00004 -0.00004 1.56686 D39 1.13400 0.00000 0.00000 -0.00012 -0.00012 1.13388 D40 1.59105 0.00000 0.00000 0.00013 0.00013 1.59118 D41 -2.85629 0.00001 0.00000 0.00067 0.00067 -2.85562 D42 -0.39434 0.00000 0.00000 -0.00043 -0.00043 -0.39477 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.108190D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4455 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3737 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4072 -DE/DX = 0.0002 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4456 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3737 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9681 -DE/DX = 0.0 ! ! R14 R(5,15) 2.3737 -DE/DX = 0.0 ! ! R15 R(5,16) 2.4455 -DE/DX = 0.0 ! ! R16 R(7,13) 2.3737 -DE/DX = 0.0 ! ! R17 R(8,13) 2.4455 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4072 -DE/DX = 0.0002 ! ! R19 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0885 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4072 -DE/DX = 0.0002 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0885 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.271 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9707 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6105 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.3849 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2417 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.5106 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.4917 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.7963 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.1767 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.3998 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.123 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9624 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6394 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6395 -DE/DX = 0.0 ! ! A15 A(2,5,7) 117.9709 -DE/DX = 0.0 ! ! A16 A(2,5,8) 118.2715 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6102 -DE/DX = 0.0 ! ! A18 A(2,5,15) 92.2406 -DE/DX = 0.0 ! ! A19 A(2,5,16) 129.3846 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.5102 -DE/DX = 0.0 ! ! A21 A(7,5,15) 124.3998 -DE/DX = 0.0 ! ! A22 A(7,5,16) 83.1773 -DE/DX = 0.0 ! ! A23 A(8,5,15) 86.7971 -DE/DX = 0.0 ! ! A24 A(8,5,16) 88.4907 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1229 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6104 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.123 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3847 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.4916 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1768 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2416 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7961 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.3999 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2711 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9708 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.5106 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9625 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6394 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6395 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6102 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.123 -DE/DX = 0.0 ! ! A42 A(7,13,10) 92.2406 -DE/DX = 0.0 ! ! A43 A(7,13,15) 124.4 -DE/DX = 0.0 ! ! A44 A(7,13,16) 86.7972 -DE/DX = 0.0 ! ! A45 A(8,13,10) 129.3846 -DE/DX = 0.0 ! ! A46 A(8,13,15) 83.1775 -DE/DX = 0.0 ! ! A47 A(8,13,16) 88.4908 -DE/DX = 0.0 ! ! A48 A(10,13,15) 117.9708 -DE/DX = 0.0 ! ! A49 A(10,13,16) 118.2715 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.5102 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5958 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.5934 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.3447 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.6529 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.2256 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7768 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 63.8399 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -91.1625 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 90.0288 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -64.9736 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.0314 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 41.3435 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -177.5967 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -65.2264 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) -90.0293 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -63.842 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -163.6541 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -22.5943 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) 89.776 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) 64.9731 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) 91.1604 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.0333 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 65.2256 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -89.7772 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 63.8399 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -91.1629 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 90.0288 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -64.974 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5955 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.5927 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.3448 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6524 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) -65.2265 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) -90.0294 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) -63.842 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) 41.3437 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) -177.5967 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) 89.7763 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) 64.9734 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) 91.1607 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -163.6536 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -22.594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952342 1.218409 -0.248215 2 6 0 1.429397 -0.000095 0.269426 3 1 0 1.310557 2.145092 0.199745 4 1 0 0.822645 1.299405 -1.325943 5 6 0 0.952155 -1.218513 -0.248234 6 1 0 1.814586 -0.000133 1.289662 7 1 0 0.822425 -1.299466 -1.325960 8 1 0 1.310232 -2.145263 0.199694 9 6 0 -0.952161 1.218551 0.248226 10 6 0 -1.429397 0.000121 -0.269421 11 1 0 -1.310234 2.145290 -0.199731 12 1 0 -0.822454 1.299524 1.325955 13 6 0 -0.952336 -1.218372 0.248233 14 1 0 -1.814590 0.000146 -1.289655 15 1 0 -0.822623 -1.299351 1.325960 16 1 0 -1.310553 -2.145066 -0.199700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407226 0.000000 3 H 1.089829 2.149606 0.000000 4 H 1.088521 2.145239 1.811344 0.000000 5 C 2.436922 1.407223 3.412180 2.741922 0.000000 6 H 2.143216 1.090528 2.458446 3.084499 2.143213 7 H 2.741917 2.145236 3.798820 2.598871 1.088520 8 H 3.412184 2.149607 4.290355 3.798821 1.089828 9 C 1.968143 2.675325 2.445552 2.373706 3.132438 10 C 2.675323 2.909133 3.511177 2.806433 2.675313 11 H 2.445549 3.511177 2.651062 2.555982 4.054124 12 H 2.373708 2.806438 2.555987 3.120723 3.459453 13 C 3.132437 2.675314 4.054125 3.459449 1.968138 14 H 3.197605 3.599193 4.072549 2.940136 3.197587 15 H 3.459428 2.806408 4.205116 4.061160 2.373701 16 H 4.054135 3.511169 5.043335 4.205156 2.445548 6 7 8 9 10 6 H 0.000000 7 H 3.084498 0.000000 8 H 2.458452 1.811339 0.000000 9 C 3.197604 3.459426 4.054137 0.000000 10 C 3.599189 2.806404 3.511169 1.407226 0.000000 11 H 4.072546 4.205113 5.043335 1.089829 2.149606 12 H 2.940137 4.061162 4.205160 1.088522 2.145240 13 C 3.197584 2.373697 2.445547 2.436923 1.407223 14 H 4.452393 2.940095 4.072525 2.143216 1.090528 15 H 2.940095 3.120715 2.555995 2.741919 2.145236 16 H 4.072522 2.555993 2.651044 3.412184 2.149607 11 12 13 14 15 11 H 0.000000 12 H 1.811344 0.000000 13 C 3.412182 2.741926 0.000000 14 H 2.458445 3.084499 2.143215 0.000000 15 H 3.798821 2.598875 1.088521 3.084499 0.000000 16 H 4.290356 3.798824 1.089828 2.458453 1.811339 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 0.950652 1.218473 -0.254228 2 6 0 1.431070 0.000011 0.260393 3 1 0 1.311610 2.145187 0.191459 4 1 0 0.814145 1.299454 -1.331116 5 6 0 0.950672 -1.218449 -0.254242 6 1 0 1.822694 0.000008 1.278176 7 1 0 0.814147 -1.299417 -1.331127 8 1 0 1.311650 -2.145168 0.191419 9 6 0 -0.950678 1.218453 0.254228 10 6 0 -1.431069 -0.000019 -0.260393 11 1 0 -1.311652 2.145160 -0.191461 12 1 0 -0.814175 1.299440 1.331117 13 6 0 -0.950646 -1.218470 0.254241 14 1 0 -1.822697 -0.000029 -1.278174 15 1 0 -0.814123 -1.299435 1.331127 16 1 0 -1.311605 -2.145195 -0.191419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156887 4.0707497 2.4595626 ********************************************************************** 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 -- -10.18651 -10.18651 -10.18650 -10.18649 -10.16932 Alpha occ. eigenvalues -- -10.16932 -0.80661 -0.74823 -0.69940 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54156 -0.46979 -0.44900 -0.43225 Alpha occ. eigenvalues -- -0.40031 -0.37182 -0.36420 -0.35734 -0.34747 Alpha occ. eigenvalues -- -0.33452 -0.26400 -0.19356 Alpha virt. eigenvalues -- -0.01105 0.06338 0.10945 0.11180 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15192 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19923 0.22337 0.30432 0.31680 Alpha virt. eigenvalues -- 0.35251 0.35295 0.50259 0.51124 0.51629 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57622 0.60940 0.62541 Alpha virt. eigenvalues -- 0.63429 0.64917 0.66896 0.74325 0.74754 Alpha virt. eigenvalues -- 0.79563 0.80652 0.81037 0.83922 0.85962 Alpha virt. eigenvalues -- 0.86140 0.87825 0.90599 0.93801 0.94176 Alpha virt. eigenvalues -- 0.94262 0.96060 0.97662 1.04838 1.16485 Alpha virt. eigenvalues -- 1.17985 1.22340 1.24476 1.37522 1.39587 Alpha virt. eigenvalues -- 1.40567 1.52937 1.56357 1.58509 1.71513 Alpha virt. eigenvalues -- 1.73396 1.74581 1.80030 1.80951 1.89203 Alpha virt. eigenvalues -- 1.95380 2.01559 2.04015 2.08487 2.08610 Alpha virt. eigenvalues -- 2.09158 2.24296 2.24557 2.26392 2.27486 Alpha virt. eigenvalues -- 2.28693 2.29624 2.31002 2.47334 2.51677 Alpha virt. eigenvalues -- 2.58651 2.59415 2.76218 2.79190 2.81380 Alpha virt. eigenvalues -- 2.84775 4.14500 4.25313 4.26669 4.42178 Alpha virt. eigenvalues -- 4.42272 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092136 0.553040 0.359592 0.375401 -0.047588 -0.053289 2 C 0.553040 4.831027 -0.028091 -0.033102 0.553041 0.377868 3 H 0.359592 -0.028091 0.577308 -0.041719 0.005480 -0.007270 4 H 0.375401 -0.033102 -0.041719 0.575608 -0.008069 0.005623 5 C -0.047588 0.553041 0.005480 -0.008069 5.092136 -0.053289 6 H -0.053289 0.377868 -0.007270 0.005623 -0.053289 0.616971 7 H -0.008069 -0.033102 -0.000121 0.004820 0.375401 0.005623 8 H 0.005480 -0.028090 -0.000204 -0.000121 0.359592 -0.007270 9 C 0.148609 -0.040047 -0.009381 -0.023393 -0.021677 -0.001123 10 C -0.040048 -0.055267 0.002169 -0.007659 -0.040048 -0.000545 11 H -0.009381 0.002169 -0.000789 -0.002090 0.000565 -0.000048 12 H -0.023393 -0.007659 -0.002090 0.002411 -0.000151 0.001527 13 C -0.021677 -0.040048 0.000565 -0.000151 0.148608 -0.001124 14 H -0.001123 -0.000545 -0.000048 0.001527 -0.001124 0.000027 15 H -0.000151 -0.007659 -0.000044 0.000066 -0.023394 0.001527 16 H 0.000565 0.002169 -0.000002 -0.000044 -0.009381 -0.000048 7 8 9 10 11 12 1 C -0.008069 0.005480 0.148609 -0.040048 -0.009381 -0.023393 2 C -0.033102 -0.028090 -0.040047 -0.055267 0.002169 -0.007659 3 H -0.000121 -0.000204 -0.009381 0.002169 -0.000789 -0.002090 4 H 0.004820 -0.000121 -0.023393 -0.007659 -0.002090 0.002411 5 C 0.375401 0.359592 -0.021677 -0.040048 0.000565 -0.000151 6 H 0.005623 -0.007270 -0.001123 -0.000545 -0.000048 0.001527 7 H 0.575609 -0.041719 -0.000151 -0.007659 -0.000044 0.000066 8 H -0.041719 0.577308 0.000565 0.002169 -0.000002 -0.000044 9 C -0.000151 0.000565 5.092135 0.553040 0.359592 0.375401 10 C -0.007659 0.002169 0.553040 4.831027 -0.028091 -0.033102 11 H -0.000044 -0.000002 0.359592 -0.028091 0.577308 -0.041719 12 H 0.000066 -0.000044 0.375401 -0.033102 -0.041719 0.575608 13 C -0.023394 -0.009381 -0.047588 0.553041 0.005480 -0.008069 14 H 0.001527 -0.000048 -0.053289 0.377868 -0.007270 0.005623 15 H 0.002411 -0.002090 -0.008069 -0.033102 -0.000121 0.004820 16 H -0.002090 -0.000789 0.005480 -0.028090 -0.000204 -0.000121 13 14 15 16 1 C -0.021677 -0.001123 -0.000151 0.000565 2 C -0.040048 -0.000545 -0.007659 0.002169 3 H 0.000565 -0.000048 -0.000044 -0.000002 4 H -0.000151 0.001527 0.000066 -0.000044 5 C 0.148608 -0.001124 -0.023394 -0.009381 6 H -0.001124 0.000027 0.001527 -0.000048 7 H -0.023394 0.001527 0.002411 -0.002090 8 H -0.009381 -0.000048 -0.002090 -0.000789 9 C -0.047588 -0.053289 -0.008069 0.005480 10 C 0.553041 0.377868 -0.033102 -0.028090 11 H 0.005480 -0.007270 -0.000121 -0.000204 12 H -0.008069 0.005623 0.004820 -0.000121 13 C 5.092136 -0.053289 0.375401 0.359592 14 H -0.053289 0.616971 0.005623 -0.007270 15 H 0.375401 0.005623 0.575609 -0.041719 16 H 0.359592 -0.007270 -0.041719 0.577308 Mulliken atomic charges: 1 1 C -0.330104 2 C -0.045704 3 H 0.144644 4 H 0.150891 5 C -0.330104 6 H 0.114842 7 H 0.150891 8 H 0.144644 9 C -0.330104 10 C -0.045704 11 H 0.144644 12 H 0.150891 13 C -0.330104 14 H 0.114842 15 H 0.150891 16 H 0.144644 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034569 2 C 0.069138 5 C -0.034568 9 C -0.034569 10 C 0.069138 13 C -0.034569 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0035 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= -42.3970 YY= -35.5117 ZZ= -36.3833 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2996 YY= 2.5857 ZZ= 1.7140 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9953 YYYY= -319.7157 ZZZZ= -91.3047 XXXY= -0.0005 XXXZ= 10.2013 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4179 ZZZY= 0.0000 XXYY= -111.3901 XXZZ= -73.1143 YYZZ= -70.6190 XXYZ= 0.0000 YYXZ= 3.3204 ZZXY= 0.0000 N-N= 2.306425727585D+02 E-N=-1.003422517119D+03 KE= 2.321983306384D+02 1|1|UNPC-CHWS-LAP70|FTS|RB3LYP|6-31G(d)|C6H10|AHL10|03-Dec-2012|0||# o pt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity||chair_6-31G_ahl10_OPT_NO FROZEN||0,1|C,0.9523416962,1.2184092787, -0.2482149386|C,1.4293970415,-0.000094542,0.2694263663|H,1.3105570595, 2.1450921086,0.1997450507|H,0.8226446472,1.2994045306,-1.3259425862|C, 0.9521546006,-1.2185126087,-0.2482341783|H,1.8145860273,-0.0001326762, 1.2896623889|H,0.8224253576,-1.2994663306,-1.3259599533|H,1.3102322273 ,-2.1452629657,0.1996942428|C,-0.952161209,1.2185510204,0.2482260682|C ,-1.4293965181,0.0001205483,-0.2694209874|H,-1.3102343769,2.1452896698 ,-0.19973141|H,-0.8224538388,1.2995244636,1.3259550317|C,-0.9523363362 ,-1.2183719282,0.2482333034|H,-1.8145902036,0.0001460755,-1.2896551705 |H,-0.8226229925,-1.2993505978,1.3259596247|H,-1.3105531822,-2.1450660 465,-0.1996998525||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5569827| RMSD=2.249e-009|RMSF=6.690e-005|Dipole=-0.0000021,-0.000005,-0.0000003 |Quadrupole=-3.2121911,1.9223766,1.2898146,0.0003812,1.2140139,-0.0000 897|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 8 minutes 10.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 14:26:05 2012. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ahl10\Desktop\3rdyear\Module 3\Cope rearrangement\Transition States\Chair\Frozen coordinate\reoptimisation\chair_6-31G_ahl10_OPT_NO FROZEN.chk ------------------------------- chair_6-31G_ahl10_OPT_NO FROZEN ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9523416962,1.2184092787,-0.2482149386 C,0,1.4293970415,-0.000094542,0.2694263663 H,0,1.3105570595,2.1450921086,0.1997450507 H,0,0.8226446472,1.2994045306,-1.3259425862 C,0,0.9521546006,-1.2185126087,-0.2482341783 H,0,1.8145860273,-0.0001326762,1.2896623889 H,0,0.8224253576,-1.2994663306,-1.3259599533 H,0,1.3102322273,-2.1452629657,0.1996942428 C,0,-0.952161209,1.2185510204,0.2482260682 C,0,-1.4293965181,0.0001205483,-0.2694209874 H,0,-1.3102343769,2.1452896698,-0.19973141 H,0,-0.8224538388,1.2995244636,1.3259550317 C,0,-0.9523363362,-1.2183719282,0.2482333034 H,0,-1.8145902036,0.0001460755,-1.2896551705 H,0,-0.8226229925,-1.2993505978,1.3259596247 H,0,-1.3105531822,-2.1450660465,-0.1996998525 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9681 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4455 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3737 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4072 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4456 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3737 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.9681 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.3737 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.4455 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.3737 calculate D2E/DX2 analytically ! ! R17 R(8,13) 2.4455 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4072 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0885 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4072 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0885 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0898 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.271 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9707 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6105 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 129.3849 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 92.2417 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.5106 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.4917 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.7963 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 83.1767 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 124.3998 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 44.123 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 119.9624 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.6394 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6395 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 117.9709 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.2715 calculate D2E/DX2 analytically ! ! A17 A(2,5,13) 103.6102 calculate D2E/DX2 analytically ! ! A18 A(2,5,15) 92.2406 calculate D2E/DX2 analytically ! ! A19 A(2,5,16) 129.3846 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.5102 calculate D2E/DX2 analytically ! ! A21 A(7,5,15) 124.3998 calculate D2E/DX2 analytically ! ! A22 A(7,5,16) 83.1773 calculate D2E/DX2 analytically ! ! A23 A(8,5,15) 86.7971 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 88.4907 calculate D2E/DX2 analytically ! ! A25 A(15,5,16) 44.1229 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 103.6104 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 44.123 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 129.3847 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.4916 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 83.1768 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 92.2416 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.7961 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 124.3999 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2711 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9708 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.5106 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 119.9625 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.6394 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6395 calculate D2E/DX2 analytically ! ! A40 A(5,13,10) 103.6102 calculate D2E/DX2 analytically ! ! A41 A(7,13,8) 44.123 calculate D2E/DX2 analytically ! ! A42 A(7,13,10) 92.2406 calculate D2E/DX2 analytically ! ! A43 A(7,13,15) 124.4 calculate D2E/DX2 analytically ! ! A44 A(7,13,16) 86.7972 calculate D2E/DX2 analytically ! ! A45 A(8,13,10) 129.3846 calculate D2E/DX2 analytically ! ! A46 A(8,13,15) 83.1775 calculate D2E/DX2 analytically ! ! A47 A(8,13,16) 88.4908 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 117.9708 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.2715 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.5102 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.5958 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 22.5934 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -41.3447 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 163.6529 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 65.2256 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -89.7768 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 63.8399 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -91.1625 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 90.0288 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -64.9736 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.0314 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 41.3435 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -177.5967 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,13) -65.2264 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,15) -90.0293 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,16) -63.842 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) -163.6541 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) -22.5943 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,13) 89.776 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,15) 64.9731 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,16) 91.1604 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) 54.0333 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 65.2256 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -89.7772 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 63.8399 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -91.1629 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 90.0288 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -64.974 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.5955 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 22.5927 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -41.3448 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 163.6524 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,5) -65.2265 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,7) -90.0294 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,8) -63.842 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) 41.3437 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) -177.5967 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,5) 89.7763 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,7) 64.9734 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,8) 91.1607 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -163.6536 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -22.594 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 0.952342 1.218409 -0.248215 2 6 0 1.429397 -0.000095 0.269426 3 1 0 1.310557 2.145092 0.199745 4 1 0 0.822645 1.299405 -1.325943 5 6 0 0.952155 -1.218513 -0.248234 6 1 0 1.814586 -0.000133 1.289662 7 1 0 0.822425 -1.299466 -1.325960 8 1 0 1.310232 -2.145263 0.199694 9 6 0 -0.952161 1.218551 0.248226 10 6 0 -1.429397 0.000121 -0.269421 11 1 0 -1.310234 2.145290 -0.199731 12 1 0 -0.822454 1.299524 1.325955 13 6 0 -0.952336 -1.218372 0.248233 14 1 0 -1.814590 0.000146 -1.289655 15 1 0 -0.822623 -1.299351 1.325960 16 1 0 -1.310553 -2.145066 -0.199700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407226 0.000000 3 H 1.089829 2.149606 0.000000 4 H 1.088521 2.145239 1.811344 0.000000 5 C 2.436922 1.407223 3.412180 2.741922 0.000000 6 H 2.143216 1.090528 2.458446 3.084499 2.143213 7 H 2.741917 2.145236 3.798820 2.598871 1.088520 8 H 3.412184 2.149607 4.290355 3.798821 1.089828 9 C 1.968143 2.675325 2.445552 2.373706 3.132438 10 C 2.675323 2.909133 3.511177 2.806433 2.675313 11 H 2.445549 3.511177 2.651062 2.555982 4.054124 12 H 2.373708 2.806438 2.555987 3.120723 3.459453 13 C 3.132437 2.675314 4.054125 3.459449 1.968138 14 H 3.197605 3.599193 4.072549 2.940136 3.197587 15 H 3.459428 2.806408 4.205116 4.061160 2.373701 16 H 4.054135 3.511169 5.043335 4.205156 2.445548 6 7 8 9 10 6 H 0.000000 7 H 3.084498 0.000000 8 H 2.458452 1.811339 0.000000 9 C 3.197604 3.459426 4.054137 0.000000 10 C 3.599189 2.806404 3.511169 1.407226 0.000000 11 H 4.072546 4.205113 5.043335 1.089829 2.149606 12 H 2.940137 4.061162 4.205160 1.088522 2.145240 13 C 3.197584 2.373697 2.445547 2.436923 1.407223 14 H 4.452393 2.940095 4.072525 2.143216 1.090528 15 H 2.940095 3.120715 2.555995 2.741919 2.145236 16 H 4.072522 2.555993 2.651044 3.412184 2.149607 11 12 13 14 15 11 H 0.000000 12 H 1.811344 0.000000 13 C 3.412182 2.741926 0.000000 14 H 2.458445 3.084499 2.143215 0.000000 15 H 3.798821 2.598875 1.088521 3.084499 0.000000 16 H 4.290356 3.798824 1.089828 2.458453 1.811339 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 0.950652 1.218473 -0.254228 2 6 0 1.431070 0.000011 0.260393 3 1 0 1.311610 2.145187 0.191459 4 1 0 0.814145 1.299454 -1.331116 5 6 0 0.950672 -1.218449 -0.254242 6 1 0 1.822694 0.000008 1.278176 7 1 0 0.814147 -1.299417 -1.331127 8 1 0 1.311650 -2.145168 0.191419 9 6 0 -0.950678 1.218453 0.254228 10 6 0 -1.431069 -0.000019 -0.260393 11 1 0 -1.311652 2.145160 -0.191461 12 1 0 -0.814175 1.299440 1.331117 13 6 0 -0.950646 -1.218470 0.254241 14 1 0 -1.822697 -0.000029 -1.278174 15 1 0 -0.814123 -1.299435 1.331127 16 1 0 -1.311605 -2.145195 -0.191419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156887 4.0707497 2.4595626 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 230.6425727585 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\ahl10\Desktop\3rdyear\Module 3\Cope rearrangement\Transition States\Chair\Frozen coordinate\reoptimisation\chair_6-31G_ahl10_OPT_NO FROZEN.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) = -234.556982728 A.U. after 1 cycles Convg = 0.1528D-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= 1.24D+02 8.84D+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= 2.03D+01 8.80D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.97D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 2.02D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.32 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 -- -10.18651 -10.18651 -10.18650 -10.18649 -10.16932 Alpha occ. eigenvalues -- -10.16932 -0.80661 -0.74823 -0.69940 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54156 -0.46979 -0.44900 -0.43225 Alpha occ. eigenvalues -- -0.40031 -0.37182 -0.36420 -0.35734 -0.34747 Alpha occ. eigenvalues -- -0.33452 -0.26400 -0.19356 Alpha virt. eigenvalues -- -0.01105 0.06338 0.10945 0.11180 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15192 0.15430 0.18921 0.19154 Alpha virt. eigenvalues -- 0.19793 0.19923 0.22337 0.30432 0.31680 Alpha virt. eigenvalues -- 0.35251 0.35295 0.50259 0.51124 0.51629 Alpha virt. eigenvalues -- 0.52407 0.57504 0.57622 0.60940 0.62541 Alpha virt. eigenvalues -- 0.63429 0.64917 0.66896 0.74325 0.74754 Alpha virt. eigenvalues -- 0.79563 0.80652 0.81037 0.83922 0.85962 Alpha virt. eigenvalues -- 0.86140 0.87825 0.90599 0.93801 0.94176 Alpha virt. eigenvalues -- 0.94262 0.96060 0.97662 1.04838 1.16485 Alpha virt. eigenvalues -- 1.17985 1.22340 1.24476 1.37522 1.39587 Alpha virt. eigenvalues -- 1.40567 1.52937 1.56357 1.58509 1.71513 Alpha virt. eigenvalues -- 1.73396 1.74581 1.80030 1.80951 1.89203 Alpha virt. eigenvalues -- 1.95380 2.01559 2.04015 2.08487 2.08610 Alpha virt. eigenvalues -- 2.09158 2.24296 2.24557 2.26392 2.27486 Alpha virt. eigenvalues -- 2.28693 2.29624 2.31002 2.47334 2.51677 Alpha virt. eigenvalues -- 2.58651 2.59415 2.76218 2.79190 2.81380 Alpha virt. eigenvalues -- 2.84775 4.14500 4.25313 4.26669 4.42178 Alpha virt. eigenvalues -- 4.42272 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092136 0.553040 0.359592 0.375401 -0.047588 -0.053289 2 C 0.553040 4.831027 -0.028091 -0.033102 0.553041 0.377868 3 H 0.359592 -0.028091 0.577308 -0.041719 0.005480 -0.007270 4 H 0.375401 -0.033102 -0.041719 0.575608 -0.008069 0.005623 5 C -0.047588 0.553041 0.005480 -0.008069 5.092136 -0.053289 6 H -0.053289 0.377868 -0.007270 0.005623 -0.053289 0.616971 7 H -0.008069 -0.033102 -0.000121 0.004820 0.375401 0.005623 8 H 0.005480 -0.028090 -0.000204 -0.000121 0.359592 -0.007270 9 C 0.148609 -0.040047 -0.009381 -0.023393 -0.021677 -0.001123 10 C -0.040048 -0.055267 0.002169 -0.007659 -0.040048 -0.000545 11 H -0.009381 0.002169 -0.000789 -0.002090 0.000565 -0.000048 12 H -0.023393 -0.007659 -0.002090 0.002411 -0.000151 0.001527 13 C -0.021677 -0.040048 0.000565 -0.000151 0.148608 -0.001124 14 H -0.001123 -0.000545 -0.000048 0.001527 -0.001124 0.000027 15 H -0.000151 -0.007659 -0.000044 0.000066 -0.023394 0.001527 16 H 0.000565 0.002169 -0.000002 -0.000044 -0.009381 -0.000048 7 8 9 10 11 12 1 C -0.008069 0.005480 0.148609 -0.040048 -0.009381 -0.023393 2 C -0.033102 -0.028090 -0.040047 -0.055267 0.002169 -0.007659 3 H -0.000121 -0.000204 -0.009381 0.002169 -0.000789 -0.002090 4 H 0.004820 -0.000121 -0.023393 -0.007659 -0.002090 0.002411 5 C 0.375401 0.359592 -0.021677 -0.040048 0.000565 -0.000151 6 H 0.005623 -0.007270 -0.001123 -0.000545 -0.000048 0.001527 7 H 0.575609 -0.041719 -0.000151 -0.007659 -0.000044 0.000066 8 H -0.041719 0.577308 0.000565 0.002169 -0.000002 -0.000044 9 C -0.000151 0.000565 5.092135 0.553040 0.359592 0.375401 10 C -0.007659 0.002169 0.553040 4.831027 -0.028091 -0.033102 11 H -0.000044 -0.000002 0.359592 -0.028091 0.577308 -0.041719 12 H 0.000066 -0.000044 0.375401 -0.033102 -0.041719 0.575608 13 C -0.023394 -0.009381 -0.047588 0.553041 0.005480 -0.008069 14 H 0.001527 -0.000048 -0.053289 0.377868 -0.007270 0.005623 15 H 0.002411 -0.002090 -0.008069 -0.033102 -0.000121 0.004820 16 H -0.002090 -0.000789 0.005480 -0.028090 -0.000204 -0.000121 13 14 15 16 1 C -0.021677 -0.001123 -0.000151 0.000565 2 C -0.040048 -0.000545 -0.007659 0.002169 3 H 0.000565 -0.000048 -0.000044 -0.000002 4 H -0.000151 0.001527 0.000066 -0.000044 5 C 0.148608 -0.001124 -0.023394 -0.009381 6 H -0.001124 0.000027 0.001527 -0.000048 7 H -0.023394 0.001527 0.002411 -0.002090 8 H -0.009381 -0.000048 -0.002090 -0.000789 9 C -0.047588 -0.053289 -0.008069 0.005480 10 C 0.553041 0.377868 -0.033102 -0.028090 11 H 0.005480 -0.007270 -0.000121 -0.000204 12 H -0.008069 0.005623 0.004820 -0.000121 13 C 5.092136 -0.053289 0.375401 0.359592 14 H -0.053289 0.616971 0.005623 -0.007270 15 H 0.375401 0.005623 0.575609 -0.041719 16 H 0.359592 -0.007270 -0.041719 0.577308 Mulliken atomic charges: 1 1 C -0.330104 2 C -0.045704 3 H 0.144644 4 H 0.150891 5 C -0.330104 6 H 0.114842 7 H 0.150891 8 H 0.144644 9 C -0.330104 10 C -0.045704 11 H 0.144644 12 H 0.150891 13 C -0.330104 14 H 0.114842 15 H 0.150891 16 H 0.144644 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034569 2 C 0.069137 5 C -0.034568 9 C -0.034569 10 C 0.069138 13 C -0.034569 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126107 2 C -0.199435 3 H -0.001707 4 H -0.029275 5 C 0.126106 6 H 0.009185 7 H -0.029275 8 H -0.001705 9 C 0.126106 10 C -0.199433 11 H -0.001707 12 H -0.029275 13 C 0.126106 14 H 0.009184 15 H -0.029275 16 H -0.001706 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095125 2 C -0.190250 3 H 0.000000 4 H 0.000000 5 C 0.095126 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095124 10 C -0.190249 11 H 0.000000 12 H 0.000000 13 C 0.095125 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0035 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= -42.3970 YY= -35.5117 ZZ= -36.3833 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2996 YY= 2.5857 ZZ= 1.7140 XY= -0.0001 XZ= 1.6710 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0002 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9953 YYYY= -319.7157 ZZZZ= -91.3047 XXXY= -0.0005 XXXZ= 10.2013 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 1.4179 ZZZY= 0.0000 XXYY= -111.3901 XXZZ= -73.1143 YYZZ= -70.6190 XXYZ= 0.0000 YYXZ= 3.3204 ZZXY= 0.0000 N-N= 2.306425727585D+02 E-N=-1.003422517075D+03 KE= 2.321983306576D+02 Exact polarizability: 72.820 0.000 75.899 6.011 0.000 53.229 Approx polarizability: 136.408 0.000 119.596 14.489 0.000 78.978 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 --- -565.7516 -0.0008 -0.0006 0.0009 18.8720 25.8124 Low frequencies --- 38.7162 194.1161 268.0057 ****** 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 -- -565.7516 194.1161 267.9736 Red. masses -- 10.4800 2.1451 7.9634 Frc consts -- 1.9763 0.0476 0.3369 IR Inten -- 0.0791 0.8683 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 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 1 -0.11 -0.03 0.01 0.17 0.20 0.14 0.14 -0.04 -0.04 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 0.11 -0.03 -0.01 -0.17 0.20 -0.14 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 1 0.11 -0.03 -0.01 -0.17 0.20 -0.14 -0.14 -0.04 0.04 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 -0.11 -0.03 0.01 0.17 0.20 0.14 -0.14 0.04 0.04 16 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.4097 387.5951 439.3248 Red. masses -- 1.9546 4.2988 1.7816 Frc consts -- 0.1623 0.3805 0.2026 IR Inten -- 3.3091 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 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 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 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 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 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.03 -0.27 7 8 9 A A A Frequencies -- 486.7355 518.2469 780.2767 Red. masses -- 1.5364 2.7517 1.3927 Frc consts -- 0.2145 0.4354 0.4996 IR Inten -- 1.2449 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 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 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 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 12 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 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 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.4107 828.3914 882.3127 Red. masses -- 1.7464 1.1724 1.1200 Frc consts -- 0.6445 0.4740 0.5137 IR Inten -- 167.7368 0.0000 30.2679 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 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 4 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 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 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 12 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 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 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 16 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.4887 988.9141 990.0256 Red. masses -- 1.2565 1.6798 1.1774 Frc consts -- 0.6548 0.9679 0.6799 IR Inten -- 1.0898 0.0000 18.9666 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 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 3 1 0.20 -0.19 0.16 0.25 0.14 -0.27 0.20 0.07 -0.18 4 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 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 0.29 0.08 0.06 0.10 -0.01 -0.25 0.07 0.05 8 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 0.20 -0.07 -0.18 9 6 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 11 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 0.20 -0.07 -0.18 12 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 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 0.29 -0.08 -0.06 0.10 0.01 -0.25 -0.07 0.05 16 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 0.20 0.07 -0.18 16 17 18 A A A Frequencies -- 1001.9331 1036.9011 1053.2366 Red. masses -- 1.0375 1.6507 1.2843 Frc consts -- 0.6136 1.0457 0.8394 IR Inten -- 0.0000 0.2353 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 4 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 5 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.00 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 8 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 0.00 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 19 20 21 A A A Frequencies -- 1055.6876 1126.6918 1127.4040 Red. masses -- 1.0487 1.2298 1.2085 Frc consts -- 0.6886 0.9198 0.9050 IR Inten -- 1.4559 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 -0.04 2 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 3 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 4 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 5 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.04 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 7 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 8 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 9 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 0.03 0.03 0.04 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 11 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 0.07 0.04 0.01 12 1 0.41 0.12 -0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 13 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 0.03 -0.03 0.04 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 15 1 -0.41 0.12 0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 16 1 0.20 -0.09 0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 22 23 24 A A A Frequencies -- 1160.4616 1260.3291 1271.8574 Red. masses -- 1.3818 1.4087 1.8674 Frc consts -- 1.0963 1.3183 1.7798 IR Inten -- 0.5199 1.4809 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 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 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 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 8 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 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 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 16 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.3718 1301.8723 1439.7264 Red. masses -- 1.2874 2.0196 1.4073 Frc consts -- 1.2767 2.0168 1.7187 IR Inten -- 0.0000 1.7186 0.5894 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 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 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 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 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 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5752 1549.5850 1550.5528 Red. masses -- 1.2260 1.2610 1.2378 Frc consts -- 1.5664 1.7840 1.7534 IR Inten -- 0.0000 7.2985 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 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 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 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 8 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 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 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.3803 1610.2674 3128.4270 Red. masses -- 1.6208 2.9543 1.0584 Frc consts -- 2.3132 4.5134 6.1029 IR Inten -- 0.0019 0.0000 0.0006 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 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 3 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 4 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 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 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 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 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 34 35 36 A A A Frequencies -- 3129.4101 3132.6271 3133.0609 Red. masses -- 1.0587 1.0573 1.0605 Frc consts -- 6.1085 6.1133 6.1331 IR Inten -- 25.3118 52.6940 0.0054 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 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 3 1 -0.12 -0.31 -0.16 -0.11 -0.30 -0.15 0.11 0.29 0.15 4 1 0.04 -0.01 0.29 0.05 -0.02 0.35 -0.04 0.01 -0.28 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 0.21 0.00 0.00 0.00 -0.11 0.00 -0.29 7 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 0.11 -0.30 0.15 9 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.12 0.31 -0.16 0.11 -0.30 0.15 -0.11 0.29 -0.15 12 1 0.04 0.01 0.29 -0.05 -0.02 -0.35 0.04 0.01 0.28 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 0.21 0.00 0.00 0.00 0.11 0.00 0.29 15 1 0.05 -0.01 0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 16 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 -0.11 -0.30 -0.15 37 38 39 A A A Frequencies -- 3143.8376 3145.1583 3197.0367 Red. masses -- 1.0884 1.0858 1.1149 Frc consts -- 6.3382 6.3281 6.7138 IR Inten -- 21.8686 0.0000 11.1194 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 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 0.04 0.02 0.03 0.08 0.04 -0.12 -0.30 -0.14 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 -0.05 0.03 -0.34 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 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 0.05 0.03 0.34 8 1 0.01 -0.04 0.02 0.03 -0.08 0.04 0.12 -0.30 0.14 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 0.12 -0.30 0.14 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.23 0.05 0.03 0.34 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 -0.03 0.01 -0.19 0.03 -0.02 0.23 -0.05 0.03 -0.34 16 1 0.01 0.04 0.02 -0.03 -0.08 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3200.3295 3201.1580 3203.3551 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7248 6.7256 6.7235 IR Inten -- 0.0000 0.0002 61.8800 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 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 4 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 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 0.14 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 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 -0.14 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.66023 443.34369 733.76510 X 0.99990 -0.00001 0.01409 Y 0.00001 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21672 0.19536 0.11804 Rotational constants (GHZ): 4.51569 4.07075 2.45956 1 imaginary frequencies ignored. Zero-point vibrational energy 372986.4 (Joules/Mol) 89.14589 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.29 385.55 540.13 557.66 632.09 (Kelvin) 700.30 745.64 1122.64 1138.66 1191.87 1269.45 1353.15 1422.82 1424.42 1441.56 1491.87 1515.37 1518.90 1621.06 1622.08 1669.64 1813.33 1829.92 1866.63 1873.10 2071.44 2118.70 2229.50 2230.90 2239.28 2316.81 4501.10 4502.52 4507.15 4507.77 4523.28 4525.18 4599.82 4604.55 4605.75 4608.91 Zero-point correction= 0.142063 (Hartree/Particle) Thermal correction to Energy= 0.147985 Thermal correction to Enthalpy= 0.148929 Thermal correction to Gibbs Free Energy= 0.113176 Sum of electronic and zero-point Energies= -234.414920 Sum of electronic and thermal Energies= -234.408998 Sum of electronic and thermal Enthalpies= -234.408053 Sum of electronic and thermal Free Energies= -234.443806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.862 23.282 75.248 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.085 17.321 9.752 Vibration 1 0.635 1.848 2.188 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.058 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.876135D-52 -52.057429 -119.866660 Total V=0 0.193590D+14 13.286882 30.594177 Vib (Bot) 0.232238D-64 -64.634067 -148.825439 Vib (Bot) 1 0.102948D+01 0.012616 0.029050 Vib (Bot) 2 0.721939D+00 -0.141500 -0.325815 Vib (Bot) 3 0.483162D+00 -0.315907 -0.727404 Vib (Bot) 4 0.463988D+00 -0.333493 -0.767896 Vib (Bot) 5 0.393704D+00 -0.404830 -0.932155 Vib (Bot) 6 0.341618D+00 -0.466459 -1.074062 Vib (Bot) 7 0.311962D+00 -0.505899 -1.164875 Vib (V=0) 0.513150D+01 0.710244 1.635398 Vib (V=0) 1 0.164447D+01 0.216027 0.497421 Vib (V=0) 2 0.137818D+01 0.139305 0.320762 Vib (V=0) 3 0.119530D+01 0.077478 0.178399 Vib (V=0) 4 0.118212D+01 0.072661 0.167308 Vib (V=0) 5 0.113640D+01 0.055531 0.127864 Vib (V=0) 6 0.110556D+01 0.043582 0.100352 Vib (V=0) 7 0.108934D+01 0.037163 0.085571 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129075D+06 5.110841 11.768146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075586 0.000128373 -0.000036076 2 6 0.000199021 0.000002101 0.000122543 3 1 0.000012613 0.000015764 0.000006896 4 1 0.000022915 0.000016515 -0.000033680 5 6 -0.000076451 -0.000130728 -0.000037421 6 1 0.000000196 -0.000000003 0.000001371 7 1 0.000023374 -0.000016199 -0.000034617 8 1 0.000012902 -0.000015887 0.000007906 9 6 0.000076271 0.000128528 0.000036828 10 6 -0.000199567 0.000001888 -0.000122444 11 1 -0.000012958 0.000015796 -0.000006997 12 1 -0.000022832 0.000016325 0.000033106 13 6 0.000076000 -0.000130223 0.000037807 14 1 0.000000085 -0.000000144 -0.000001499 15 1 -0.000023082 -0.000016172 0.000034283 16 1 -0.000012903 -0.000015934 -0.000008005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199567 RMS 0.000066899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197009 RMS 0.000037393 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 --- -0.01960 0.00415 0.00588 0.00592 0.00643 Eigenvalues --- 0.01443 0.01527 0.01738 0.01806 0.01870 Eigenvalues --- 0.02089 0.02359 0.02417 0.02423 0.02626 Eigenvalues --- 0.04100 0.05828 0.06362 0.07190 0.07508 Eigenvalues --- 0.08592 0.08760 0.09069 0.09326 0.10866 Eigenvalues --- 0.10886 0.11468 0.13842 0.25484 0.25625 Eigenvalues --- 0.27660 0.28565 0.28642 0.29555 0.30272 Eigenvalues --- 0.32785 0.33963 0.34585 0.34983 0.38982 Eigenvalues --- 0.45196 0.47151 Eigenvectors required to have negative eigenvalues: R4 R13 R9 R5 R15 1 0.36273 -0.36273 0.23088 0.23088 -0.23088 R17 R6 R10 R14 R16 1 -0.23087 0.13738 0.13738 -0.13738 -0.13738 Angle between quadratic step and forces= 72.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026901 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65927 0.00019 0.00000 0.00055 0.00055 2.65983 R2 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R3 2.05701 0.00002 0.00000 0.00011 0.00011 2.05712 R4 3.71925 0.00001 0.00000 -0.00101 -0.00101 3.71824 R5 4.62142 0.00001 0.00000 -0.00048 -0.00048 4.62093 R6 4.48566 0.00002 0.00000 -0.00013 -0.00013 4.48553 R7 2.65927 0.00020 0.00000 0.00056 0.00056 2.65983 R8 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R9 4.62142 0.00001 0.00000 -0.00049 -0.00049 4.62093 R10 4.48565 0.00002 0.00000 -0.00013 -0.00013 4.48552 R11 2.05700 0.00003 0.00000 0.00012 0.00012 2.05712 R12 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R13 3.71924 0.00001 0.00000 -0.00100 -0.00100 3.71824 R14 4.48564 0.00002 0.00000 -0.00012 -0.00012 4.48552 R15 4.62142 0.00001 0.00000 -0.00048 -0.00048 4.62093 R16 4.48564 0.00002 0.00000 -0.00011 -0.00011 4.48553 R17 4.62141 0.00001 0.00000 -0.00048 -0.00048 4.62093 R18 2.65927 0.00019 0.00000 0.00055 0.00055 2.65983 R19 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 R20 2.05701 0.00002 0.00000 0.00011 0.00011 2.05712 R21 2.65927 0.00020 0.00000 0.00056 0.00056 2.65983 R22 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R23 2.05701 0.00002 0.00000 0.00012 0.00012 2.05712 R24 2.05948 0.00001 0.00000 0.00008 0.00008 2.05956 A1 2.06422 0.00000 0.00000 -0.00031 -0.00031 2.06391 A2 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A3 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A4 2.25819 0.00001 0.00000 0.00044 0.00044 2.25863 A5 1.60992 0.00001 0.00000 0.00049 0.00049 1.61041 A6 1.96368 -0.00001 0.00000 -0.00026 -0.00026 1.96342 A7 1.54447 0.00000 0.00000 0.00031 0.00031 1.54478 A8 1.51488 0.00000 0.00000 0.00005 0.00005 1.51494 A9 1.45171 0.00000 0.00000 0.00022 0.00022 1.45192 A10 2.17119 0.00000 0.00000 0.00039 0.00039 2.17158 A11 0.77009 0.00000 0.00000 0.00003 0.00003 0.77012 A12 2.09374 -0.00001 0.00000 -0.00018 -0.00018 2.09356 A13 2.05320 0.00000 0.00000 -0.00005 -0.00005 2.05314 A14 2.05320 0.00000 0.00000 -0.00005 -0.00005 2.05314 A15 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A16 2.06423 0.00000 0.00000 -0.00032 -0.00032 2.06391 A17 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A18 1.60990 0.00001 0.00000 0.00050 0.00050 1.61041 A19 2.25819 0.00001 0.00000 0.00044 0.00044 2.25863 A20 1.96367 -0.00001 0.00000 -0.00025 -0.00025 1.96342 A21 2.17119 0.00000 0.00000 0.00039 0.00039 2.17158 A22 1.45172 0.00000 0.00000 0.00021 0.00021 1.45193 A23 1.51490 0.00000 0.00000 0.00004 0.00004 1.51494 A24 1.54445 0.00000 0.00000 0.00032 0.00032 1.54478 A25 0.77009 0.00000 0.00000 0.00003 0.00003 0.77012 A26 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A27 0.77009 0.00000 0.00000 0.00003 0.00003 0.77012 A28 2.25819 0.00001 0.00000 0.00044 0.00044 2.25863 A29 1.54447 0.00000 0.00000 0.00031 0.00031 1.54478 A30 1.45171 0.00000 0.00000 0.00022 0.00022 1.45193 A31 1.60992 0.00001 0.00000 0.00049 0.00049 1.61041 A32 1.51488 0.00000 0.00000 0.00006 0.00006 1.51494 A33 2.17119 0.00000 0.00000 0.00039 0.00039 2.17158 A34 2.06422 0.00000 0.00000 -0.00031 -0.00032 2.06391 A35 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A36 1.96368 -0.00001 0.00000 -0.00026 -0.00026 1.96342 A37 2.09374 -0.00001 0.00000 -0.00018 -0.00018 2.09356 A38 2.05319 0.00000 0.00000 -0.00005 -0.00005 2.05314 A39 2.05320 0.00000 0.00000 -0.00006 -0.00006 2.05314 A40 1.80834 0.00001 0.00000 0.00040 0.00040 1.80874 A41 0.77009 0.00000 0.00000 0.00003 0.00003 0.77012 A42 1.60990 0.00001 0.00000 0.00051 0.00051 1.61041 A43 2.17119 0.00000 0.00000 0.00039 0.00039 2.17158 A44 1.51490 0.00000 0.00000 0.00004 0.00004 1.51494 A45 2.25819 0.00001 0.00000 0.00044 0.00044 2.25863 A46 1.45172 0.00000 0.00000 0.00020 0.00020 1.45192 A47 1.54446 0.00000 0.00000 0.00032 0.00032 1.54478 A48 2.05898 0.00001 0.00000 -0.00010 -0.00010 2.05888 A49 2.06423 0.00000 0.00000 -0.00032 -0.00032 2.06391 A50 1.96367 -0.00001 0.00000 -0.00025 -0.00025 1.96342 D1 3.09963 0.00000 0.00000 -0.00030 -0.00030 3.09933 D2 0.39433 0.00000 0.00000 0.00043 0.00043 0.39475 D3 -0.72160 -0.00002 0.00000 -0.00141 -0.00141 -0.72302 D4 2.85628 -0.00001 0.00000 -0.00069 -0.00069 2.85559 D5 1.13840 -0.00001 0.00000 -0.00070 -0.00070 1.13770 D6 -1.56690 0.00000 0.00000 0.00002 0.00002 -1.56688 D7 1.11422 -0.00001 0.00000 -0.00085 -0.00085 1.11337 D8 -1.59109 0.00000 0.00000 -0.00012 -0.00012 -1.59121 D9 1.57130 -0.00001 0.00000 -0.00062 -0.00062 1.57068 D10 -1.13400 0.00000 0.00000 0.00011 0.00011 -1.13390 D11 -0.94303 -0.00001 0.00000 0.00016 0.00016 -0.94287 D12 0.72158 0.00002 0.00000 0.00144 0.00144 0.72302 D13 -3.09965 0.00000 0.00000 0.00032 0.00032 -3.09933 D14 -1.13842 0.00001 0.00000 0.00072 0.00072 -1.13770 D15 -1.57131 0.00000 0.00000 0.00063 0.00063 -1.57068 D16 -1.11425 0.00001 0.00000 0.00089 0.00089 -1.11337 D17 -2.85630 0.00001 0.00000 0.00071 0.00071 -2.85559 D18 -0.39434 0.00000 0.00000 -0.00041 -0.00041 -0.39475 D19 1.56689 0.00000 0.00000 -0.00001 -0.00001 1.56688 D20 1.13399 0.00000 0.00000 -0.00010 -0.00010 1.13389 D21 1.59105 0.00000 0.00000 0.00016 0.00016 1.59121 D22 0.94306 0.00001 0.00000 -0.00019 -0.00019 0.94287 D23 1.13840 -0.00001 0.00000 -0.00070 -0.00070 1.13770 D24 -1.56691 0.00000 0.00000 0.00003 0.00003 -1.56688 D25 1.11422 -0.00001 0.00000 -0.00085 -0.00085 1.11337 D26 -1.59109 0.00000 0.00000 -0.00012 -0.00012 -1.59121 D27 1.57130 -0.00001 0.00000 -0.00062 -0.00062 1.57068 D28 -1.13401 0.00000 0.00000 0.00011 0.00011 -1.13389 D29 3.09963 0.00000 0.00000 -0.00030 -0.00030 3.09933 D30 0.39432 0.00000 0.00000 0.00044 0.00044 0.39475 D31 -0.72160 -0.00002 0.00000 -0.00141 -0.00141 -0.72302 D32 2.85627 -0.00001 0.00000 -0.00068 -0.00068 2.85559 D33 -1.13842 0.00001 0.00000 0.00072 0.00072 -1.13770 D34 -1.57131 0.00000 0.00000 0.00063 0.00063 -1.57068 D35 -1.11425 0.00001 0.00000 0.00089 0.00089 -1.11337 D36 0.72158 0.00002 0.00000 0.00143 0.00143 0.72302 D37 -3.09965 0.00000 0.00000 0.00032 0.00032 -3.09933 D38 1.56689 0.00000 0.00000 -0.00001 -0.00001 1.56688 D39 1.13400 0.00000 0.00000 -0.00010 -0.00010 1.13390 D40 1.59105 0.00000 0.00000 0.00015 0.00015 1.59121 D41 -2.85629 0.00001 0.00000 0.00070 0.00070 -2.85559 D42 -0.39434 0.00000 0.00000 -0.00041 -0.00041 -0.39475 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-3.147299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9681 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4455 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3737 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4072 -DE/DX = 0.0002 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4456 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3737 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R13 R(5,13) 1.9681 -DE/DX = 0.0 ! ! R14 R(5,15) 2.3737 -DE/DX = 0.0 ! ! R15 R(5,16) 2.4455 -DE/DX = 0.0 ! ! R16 R(7,13) 2.3737 -DE/DX = 0.0 ! ! R17 R(8,13) 2.4455 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4072 -DE/DX = 0.0002 ! ! R19 R(9,11) 1.0898 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0885 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4072 -DE/DX = 0.0002 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0885 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0898 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.271 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9707 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6105 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.3849 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2417 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.5106 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.4917 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.7963 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.1767 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.3998 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.123 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9624 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6394 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6395 -DE/DX = 0.0 ! ! A15 A(2,5,7) 117.9709 -DE/DX = 0.0 ! ! A16 A(2,5,8) 118.2715 -DE/DX = 0.0 ! ! A17 A(2,5,13) 103.6102 -DE/DX = 0.0 ! ! A18 A(2,5,15) 92.2406 -DE/DX = 0.0 ! ! A19 A(2,5,16) 129.3846 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.5102 -DE/DX = 0.0 ! ! A21 A(7,5,15) 124.3998 -DE/DX = 0.0 ! ! A22 A(7,5,16) 83.1773 -DE/DX = 0.0 ! ! A23 A(8,5,15) 86.7971 -DE/DX = 0.0 ! ! A24 A(8,5,16) 88.4907 -DE/DX = 0.0 ! ! A25 A(15,5,16) 44.1229 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6104 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.123 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.3847 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.4916 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1768 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2416 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7961 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.3999 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2711 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9708 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.5106 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9625 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6394 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6395 -DE/DX = 0.0 ! ! A40 A(5,13,10) 103.6102 -DE/DX = 0.0 ! ! A41 A(7,13,8) 44.123 -DE/DX = 0.0 ! ! A42 A(7,13,10) 92.2406 -DE/DX = 0.0 ! ! A43 A(7,13,15) 124.4 -DE/DX = 0.0 ! ! A44 A(7,13,16) 86.7972 -DE/DX = 0.0 ! ! A45 A(8,13,10) 129.3846 -DE/DX = 0.0 ! ! A46 A(8,13,15) 83.1775 -DE/DX = 0.0 ! ! A47 A(8,13,16) 88.4908 -DE/DX = 0.0 ! ! A48 A(10,13,15) 117.9708 -DE/DX = 0.0 ! ! A49 A(10,13,16) 118.2715 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.5102 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5958 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.5934 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -41.3447 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 163.6529 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 65.2256 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -89.7768 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 63.8399 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -91.1625 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 90.0288 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -64.9736 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.0314 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 41.3435 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -177.5967 -DE/DX = 0.0 ! ! D14 D(1,2,5,13) -65.2264 -DE/DX = 0.0 ! ! D15 D(1,2,5,15) -90.0293 -DE/DX = 0.0 ! ! D16 D(1,2,5,16) -63.842 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) -163.6541 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) -22.5943 -DE/DX = 0.0 ! ! D19 D(6,2,5,13) 89.776 -DE/DX = 0.0 ! ! D20 D(6,2,5,15) 64.9731 -DE/DX = 0.0 ! ! D21 D(6,2,5,16) 91.1604 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) 54.0333 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 65.2256 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -89.7772 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 63.8399 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -91.1629 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 90.0288 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -64.974 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5955 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.5927 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.3448 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6524 -DE/DX = 0.0 ! ! D33 D(9,10,13,5) -65.2265 -DE/DX = 0.0 ! ! D34 D(9,10,13,7) -90.0294 -DE/DX = 0.0 ! ! D35 D(9,10,13,8) -63.842 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) 41.3437 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) -177.5967 -DE/DX = 0.0 ! ! D38 D(14,10,13,5) 89.7763 -DE/DX = 0.0 ! ! D39 D(14,10,13,7) 64.9734 -DE/DX = 0.0 ! ! D40 D(14,10,13,8) 91.1607 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -163.6536 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -22.594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP70|Freq|RB3LYP|6-31G(d)|C6H10|AHL10|03-Dec-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||ch air_6-31G_ahl10_OPT_NO FROZEN||0,1|C,0.9523416962,1.2184092787,-0.2482 149386|C,1.4293970415,-0.000094542,0.2694263663|H,1.3105570595,2.14509 21086,0.1997450507|H,0.8226446472,1.2994045306,-1.3259425862|C,0.95215 46006,-1.2185126087,-0.2482341783|H,1.8145860273,-0.0001326762,1.28966 23889|H,0.8224253576,-1.2994663306,-1.3259599533|H,1.3102322273,-2.145 2629657,0.1996942428|C,-0.952161209,1.2185510204,0.2482260682|C,-1.429 3965181,0.0001205483,-0.2694209874|H,-1.3102343769,2.1452896698,-0.199 73141|H,-0.8224538388,1.2995244636,1.3259550317|C,-0.9523363362,-1.218 3719282,0.2482333034|H,-1.8145902036,0.0001460755,-1.2896551705|H,-0.8 226229925,-1.2993505978,1.3259596247|H,-1.3105531822,-2.1450660465,-0. 1996998525||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5569827|RMSD=1. 528e-009|RMSF=6.690e-005|ZeroPoint=0.142063|Thermal=0.1479852|Dipole=- 0.0000031,-0.0000049,-0.0000005|DipoleDeriv=0.2134711,0.0458318,0.0466 222,0.1360024,0.0521952,0.0651969,-0.0787835,-0.0782492,0.1126534,-0.6 945194,0.0000575,0.0220153,0.0000505,0.022964,-0.0000024,0.2928184,-0. 0000262,0.0732496,0.0580979,-0.1226335,-0.0111131,-0.0580471,-0.081931 ,-0.0346657,-0.0188812,-0.0306416,0.0187127,0.0097293,-0.0099632,-0.02 68169,-0.0287893,0.0120009,-0.0130864,0.0193013,0.0424409,-0.1095545,0 .2134462,-0.0458529,0.0466136,-0.1360242,0.0522225,-0.0652041,-0.07877 48,0.0782679,0.1126501,0.131916,-0.0000087,-0.0393967,-0.0000077,0.012 5113,0.0000042,-0.1361,0.0000117,-0.1168729,0.0097337,0.0099605,-0.026 8182,0.0287886,0.0119961,0.013093,0.0192945,-0.0424413,-0.1095555,0.05 81261,0.1226123,-0.0111063,0.0580269,-0.0819596,0.0346651,-0.0188748,0 .03064,0.018717,0.21344,-0.0458557,0.046612,-0.1360267,0.0522231,-0.06 52039,-0.078772,0.0782598,0.1126548,-0.6945147,0.0000501,0.0220168,0.0 000554,0.0229656,-0.0000013,0.2928177,-0.0000178,0.073249,0.0581255,0. 1226116,-0.0111074,0.0580262,-0.0819586,0.034667,-0.0188766,0.0306447, 0.0187125,0.0097357,0.0099638,-0.0268145,0.0287897,0.0119951,0.0130904 ,0.0192952,-0.0424436,-0.1095552,0.2134716,0.0458297,0.0466227,0.13600 1,0.0521944,0.0651971,-0.0787854,-0.078256,0.1126507,0.1319141,-0.0000 089,-0.0393981,-0.0000093,0.0125113,0.0000024,-0.1361001,0.0000093,-0. 1168724,0.009728,-0.0099607,-0.0268193,-0.0287885,0.0120017,-0.0130883 ,0.0193008,0.0424393,-0.1095559,0.0580988,-0.1226338,-0.011112,-0.0580 479,-0.0819321,-0.0346641,-0.0188795,-0.0306378,0.0187164|Polar=72.743 2156,0.0002155,75.8987829,6.1343645,-0.0004007,53.3060953|PG=C01 [X(C6 H10)]|NImag=1||0.11721308,0.04009702,0.67283689,0.13932651,-0.01984784 ,0.60564584,-0.07316555,0.07448877,-0.05278615,0.27742023,0.01690603,- 0.27594445,0.08568158,0.00003019,0.65454612,-0.04760897,0.09308321,-0. 14227163,0.20566869,-0.00001229,0.57207615,-0.06229449,-0.08727296,-0. 04637157,0.00648779,0.01679287,0.00654688,0.06891491,-0.07588041,-0.25 303610,-0.09703741,-0.01266282,-0.01882160,-0.01394110,0.08321570,0.27 020906,-0.04695020,-0.09677234,-0.10395605,0.00604966,0.00873491,0.006 31404,0.04667103,0.10589189,0.10386795,-0.02753121,-0.00613921,-0.0347 4752,-0.00391365,0.01021199,-0.01593466,-0.00100919,0.00155496,-0.0104 8710,0.04691678,0.00216258,-0.05784140,0.01458398,0.00370361,0.0017315 3,0.02858843,-0.00220002,0.00388840,-0.02633066,-0.00316396,0.05521573 ,-0.04414506,0.01820128,-0.32850964,-0.00137022,-0.00227097,-0.0090153 3,-0.00102759,0.00179956,-0.00986337,0.04311959,-0.01984996,0.34661599 ,0.05178817,-0.02085870,0.00880826,-0.07317995,-0.01693902,-0.04762529 ,0.00019241,0.00342047,-0.00052945,-0.00747264,0.00074055,0.00170558,0 .11720413,0.02084277,-0.05267042,-0.00599421,-0.07452163,-0.27593324,- 0.09308092,0.00089183,-0.00384555,0.00277365,-0.00412469,0.00133023,-0 .00004918,-0.04001330,0.67285734,0.00880873,0.00599216,0.01241679,-0.0 5280247,-0.08567960,-0.14227514,-0.00337258,0.00351622,0.00055283,0.00 062676,0.00061124,0.00080377,0.13933687,0.01983240,0.60564504,-0.00074 805,-0.00035408,-0.01028137,-0.06805433,0.00000185,-0.09099562,-0.0033 1297,0.00041193,0.00183870,0.00450246,0.00086555,-0.00125152,-0.000749 76,0.00035434,-0.01028585,0.06589550,0.00833080,0.00154353,0.02912673, 0.00000173,-0.05764806,0.00000894,-0.00061698,0.00127246,-0.00028038,0 .00321853,-0.00422763,0.00169010,-0.00833057,0.00154529,-0.02912513,-0 .00000133,0.06018214,-0.00334567,-0.00113919,-0.00992047,-0.10193276,0 .00000960,-0.29018282,0.00189639,0.00005280,0.00048103,-0.00307590,0.0 0223167,0.00107796,-0.00334556,0.00113999,-0.00992114,0.11058034,-0.00 001049,0.30635356,-0.00747186,0.00412593,0.00062666,-0.00391600,-0.010 21039,-0.01593931,-0.00006954,-0.00002415,-0.00007651,0.00144109,0.000 00563,0.00068407,-0.02753220,0.00613456,-0.03475560,0.00450191,-0.0032 1982,-0.00307629,0.04691948,-0.00073927,0.00132979,-0.00061124,-0.0037 0314,0.00173424,-0.02858587,-0.00030365,0.00018881,0.00057989,-0.00000 598,-0.00039215,0.00076487,-0.00216675,-0.05784129,-0.01457323,-0.0008 6685,-0.00422696,-0.00223134,0.00316457,0.05521401,0.00170580,0.000048 85,0.00080376,-0.00136997,0.00227160,-0.00901565,-0.00056811,-0.000015 50,0.00045444,0.00068389,-0.00076500,0.00009811,-0.04415349,-0.0181892 9,-0.32851078,-0.00125194,-0.00168997,0.00107797,0.04312829,0.01983735 ,0.34661739,0.00019163,-0.00089236,-0.00337326,0.00648724,-0.01679716, 0.00654872,0.00037549,-0.00057046,-0.00028584,-0.00006945,0.00030373,- 0.00056810,-0.06227033,0.08724645,-0.04635484,-0.00331295,0.00061768,0 .00189638,-0.00100917,0.00220128,-0.00102806,0.06889042,-0.00342102,-0 .00384468,-0.00351584,0.01265890,-0.01882091,0.01393941,0.00057018,-0. 00132031,0.00074104,0.00002419,0.00018877,0.00001558,0.07585400,-0.253 06782,0.09704003,-0.00041132,0.00127243,-0.00005306,-0.00155393,0.0038 8766,-0.00179896,-0.08318777,0.27024157,-0.00052989,-0.00277367,0.0005 5282,0.00604870,-0.00873601,0.00631405,-0.00028595,-0.00074102,0.00073 679,-0.00007664,-0.00057992,0.00045443,-0.04693404,0.09677462,-0.10394 946,0.00183877,0.00028015,0.00048101,-0.01048328,0.02633280,-0.0098628 4,0.04665317,-0.10589419,0.10386099,0.09771620,-0.04201158,-0.00502676 ,-0.02698480,0.07805592,-0.00488892,-0.01121780,0.00092656,0.00575010, -0.01631405,-0.00175628,0.00404983,-0.04821650,-0.02666767,-0.00415787 ,0.00047553,0.00020959,0.00047294,0.00457902,-0.00004881,-0.00160129,0 .00198266,-0.00041467,-0.00185968,0.11720033,0.04199028,-0.04343744,-0 .00122387,0.00117112,0.02608514,-0.00670875,-0.01190953,0.00071851,0.0 0518551,-0.00594333,-0.00065045,0.00163601,-0.02666768,-0.01617606,-0. 00026221,-0.00001931,0.00029025,0.00010898,0.00310676,0.00018699,-0.00 100991,0.00146085,0.00060820,-0.00093215,-0.04001389,0.67285031,-0.005 02629,0.00122456,-0.03323520,-0.00383753,0.00143191,0.00057445,-0.0047 4161,-0.00025242,0.00161831,0.01734178,0.00015264,-0.00359333,-0.00415 828,-0.00026248,-0.00015931,-0.00042273,0.00000373,-0.00029962,-0.0001 2979,0.00003834,0.00027452,-0.00022667,0.00004973,0.00005873,0.1393283 2,0.01982723,0.60564463,-0.02699678,-0.00116309,-0.00383772,-0.0145645 1,-0.00000345,0.00027196,-0.00135843,-0.00040140,0.00063791,0.00118829 ,-0.00156330,-0.00077754,-0.02698577,0.00117095,-0.00383740,0.00072276 ,-0.00000009,0.00017639,0.00118723,0.00156335,-0.00077722,-0.00135861, 0.00040161,0.00063819,-0.07317919,-0.07451900,-0.05279936,0.27742113,- 0.07804806,0.02609696,-0.00143114,-0.00000377,-0.06320470,-0.00000062, 0.00218188,-0.00009029,-0.00182316,0.00769258,0.00042305,-0.00240574,0 .07805649,0.02608506,0.00143140,0.00000004,-0.00048746,-0.00000007,-0. 00769251,0.00042383,0.00240606,-0.00218176,-0.00009005,0.00182314,-0.0 1693597,-0.27593079,-0.08567441,0.00002533,0.65454639,-0.00488834,0.00 670965,0.00057446,0.00027197,0.00000023,0.00574813,0.00198219,0.000393 96,-0.00068591,0.00276360,0.00172808,0.00105355,-0.00488968,-0.0067092 8,0.00057445,-0.00064603,0.00000005,0.00042412,0.00276363,-0.00172863, 0.00105354,0.00198218,-0.00039424,-0.00068602,-0.04762288,-0.09307713, -0.14227249,0.20566955,-0.00001773,0.57207528,-0.01121623,0.01191137,- 0.00474153,-0.00135869,-0.00218168,0.00198211,0.00059931,-0.00023572,- 0.00065026,0.00127915,0.00039759,0.00002505,0.00198251,0.00146078,-0.0 0022672,0.00001509,-0.00019842,-0.00005392,-0.00030775,-0.00003356,0.0 0011389,-0.00027627,-0.00004173,0.00006284,-0.06226957,0.08724400,-0.0 4635655,0.00648713,-0.01679660,0.00654894,0.06888953,-0.00092478,0.000 71686,0.00025314,0.00040160,-0.00009003,-0.00039426,0.00023567,0.00025 929,-0.00003040,0.00019865,-0.00000668,-0.00037433,-0.00041472,0.00060 817,0.00004973,-0.00001759,0.00002868,-0.00000509,0.00002974,-0.000045 57,0.00003435,-0.00004173,-0.00000747,-0.00000716,0.07585161,-0.253061 97,0.09704430,0.01265895,-0.01882095,0.01394004,-0.08318528,0.27023540 ,0.00574928,-0.00518634,0.00161828,0.00063818,0.00182304,-0.00068589,- 0.00065025,0.00003050,0.00004405,-0.00044986,-0.00030729,0.00031205,-0 .00185958,-0.00093210,0.00005875,0.00003018,-0.00007676,0.00021816,0.0 0024822,-0.00000642,-0.00010834,0.00006283,-0.00000716,-0.00004472,-0. 04693526,0.09677946,-0.10395563,0.00604842,-0.00873603,0.00631409,0.04 665469,-0.10589880,0.10386756,-0.01631287,0.00594562,0.01734174,0.0011 8735,-0.00769276,0.00276332,0.00127906,-0.00019884,-0.00044983,-0.0027 1569,0.00018566,0.00040850,0.00457928,0.00310696,-0.00012983,0.0000067 0,0.00022353,-0.00040679,-0.00057954,-0.00002218,0.00011593,-0.0003078 1,0.00002973,0.00024825,-0.02753066,0.00613484,-0.03474890,-0.00391571 ,-0.01021117,-0.01593894,-0.00100907,-0.00155419,-0.01048314,0.0469177 0,0.00175860,-0.00065161,-0.00015520,0.00156319,0.00042398,-0.00172852 ,-0.00039778,-0.00000659,0.00030735,-0.00018525,0.00008911,-0.00021222 ,-0.00004891,0.00018694,0.00003834,-0.00021455,0.00009235,0.00017874,- 0.00002216,0.00001732,0.00006476,-0.00003356,-0.00004557,-0.00000643,- 0.00216695,-0.05784212,-0.01457800,-0.00370276,0.00173375,-0.02858594, 0.00220074,0.00388822,0.02633228,0.00316508,0.05521483,0.00404955,-0.0 0163660,-0.00359331,-0.00077714,0.00240585,0.00105352,0.00002512,0.000 37433,0.00031205,0.00040853,0.00021216,0.00028879,-0.00160114,-0.00100 981,0.00027453,0.00051860,-0.00014417,0.00015461,0.00011590,0.00006476 ,-0.00004377,0.00011389,0.00003436,-0.00010834,-0.04414698,-0.01819378 ,-0.32850790,-0.00136995,0.00227117,-0.00901544,-0.00102787,-0.0017993 5,-0.00986338,0.04312182,0.01984255,0.34661441,-0.04820850,0.02667244, -0.00415804,-0.02699778,-0.07804846,-0.00488906,0.00198237,0.00041452, -0.00185946,0.00457877,0.00004823,-0.00160099,0.09771654,0.04199058,-0 .00502711,0.00047584,-0.00020960,0.00047279,-0.01631265,0.00175851,0.0 0404994,-0.01121640,-0.00092489,0.00574957,0.05178809,0.02084323,0.008 80932,-0.07316621,0.01690857,-0.04761115,0.00019182,-0.00342108,-0.000 52990,-0.00747219,-0.00073924,0.00170556,0.11721625,0.02667244,-0.0161 8402,0.00026299,-0.00116278,0.02609681,0.00671015,-0.00146100,0.000608 33,0.00093240,-0.00310758,0.00018740,0.00101006,-0.04201187,-0.0434370 5,0.00122471,0.00001913,0.00029032,-0.00010894,0.00594543,-0.00065152, -0.00163665,0.01191142,0.00071688,-0.00518658,-0.02085827,-0.05267031, 0.00599259,0.07449120,-0.27594726,0.09308708,-0.00089242,-0.00384485,- 0.00277358,0.00412602,0.00132971,0.00004892,0.04009637,0.67284500,-0.0 0415774,0.00026276,-0.00015930,-0.00383768,-0.00143076,0.00057450,-0.0 0022674,-0.00004970,0.00005875,-0.00012984,-0.00003831,0.00027453,-0.0 0502742,-0.00122399,-0.03323534,-0.00042279,-0.00000365,-0.00029961,0. 01734211,-0.00015516,-0.00359375,-0.00474124,0.00025310,0.00161828,0.0 0880781,-0.00599372,0.01241683,-0.05278920,0.08568641,-0.14227417,-0.0 0337313,-0.00351573,0.00055279,0.00062667,-0.00061132,0.00080377,0.139 33280,-0.01985243,0.60564393,0.00047543,0.00001933,-0.00042273,0.00072 274,-0.00000023,-0.00064599,0.00001513,0.00001759,0.00003019,0.0000066 9,0.00021456,0.00051862,0.00047584,-0.00001918,-0.00042279,-0.00043947 ,0.00000003,0.00020239,0.00000667,-0.00021454,0.00051863,0.00001507,-0 .00001759,0.00003018,-0.00074915,0.00035450,-0.01028570,-0.06805526,0. 00000024,-0.09099680,-0.00331295,-0.00041124,0.00183873,0.00450185,-0. 00086684,-0.00125172,-0.00074848,-0.00035400,-0.01028147,0.06589635,-0 .00020963,0.00029028,-0.00000366,-0.00000009,-0.00048746,0.00000004,0. 00019842,0.00002865,0.00007676,-0.00022351,0.00009235,0.00014409,0.000 20957,0.00029029,0.00000371,0.00000002,-0.00004836,-0.00000002,0.00022 353,0.00009235,-0.00014417,-0.00019843,0.00002868,-0.00007675,-0.00833 053,0.00154481,-0.02912516,0.00000047,-0.05764805,0.00000605,0.0006176 6,0.00127243,0.00028010,-0.00321982,-0.00422699,-0.00168995,0.00833096 ,0.00154396,0.02912667,-0.00000016,0.06018217,0.00047295,-0.00010906,- 0.00029962,0.00017640,0.00000004,0.00042411,-0.00005393,0.00000510,0.0 0021816,-0.00040681,-0.00017868,0.00015461,0.00047282,0.00010889,-0.00 029960,0.00020240,-0.00000001,-0.00001756,-0.00040681,0.00017874,0.000 15462,-0.00005390,-0.00000509,0.00021816,-0.00334566,0.00113971,-0.009 92061,-0.10193368,0.00000697,-0.29018204,0.00189642,-0.00005309,0.0004 8103,-0.00307629,-0.00223124,0.00107793,-0.00334570,-0.00113942,-0.009 92093,0.11058136,-0.00000741,0.30635277,0.00457858,-0.00310743,-0.0001 2983,0.00118824,0.00769240,0.00276387,-0.00030776,-0.00002970,0.000248 23,-0.00057953,0.00002226,0.00011589,-0.01631377,-0.00594317,0.0173420 7,0.00000665,-0.00022351,-0.00040683,-0.00271575,-0.00018524,0.0004085 9,0.00127916,0.00019865,-0.00044991,-0.00747239,-0.00412464,0.00062673 ,-0.00391391,0.01021140,-0.01593498,-0.00006949,0.00002418,-0.00007660 ,0.00144110,-0.00000592,0.00068394,-0.02753264,-0.00613908,-0.03475224 ,0.00450252,0.00321853,-0.00307597,0.04691824,0.00004817,0.00018744,-0 .00003832,-0.00156344,0.00042293,0.00172819,0.00003360,-0.00004557,0.0 0000639,0.00002226,0.00001732,-0.00006478,-0.00175622,-0.00065039,0.00 015260,0.00021456,0.00009236,-0.00017867,0.00018566,0.00008910,0.00021 216,0.00039755,-0.00000671,-0.00030729,0.00074056,0.00133029,0.0006111 2,0.00370398,0.00173201,0.02858832,0.00030369,0.00018877,-0.00057988,0 .00000568,-0.00039214,-0.00076495,0.00216236,-0.05784092,0.01457977,0. 00086554,-0.00422759,0.00223177,-0.00316346,0.05521523,-0.00160112,0.0 0101013,0.00027453,-0.00077759,-0.00240590,0.00105354,0.00011389,-0.00 003437,-0.00010834,0.00011592,-0.00006478,-0.00004376,0.00405009,0.001 63604,-0.00359368,0.00051865,0.00014410,0.00015463,0.00040856,-0.00021 222,0.00028876,0.00002504,-0.00037432,0.00031201,0.00170577,-0.0000491 1,0.00080376,-0.00137032,-0.00227128,-0.00901556,-0.00056810,0.0000155 8,0.00045443,0.00068403,0.00076492,0.00009811,-0.04414966,0.01819717,- 0.32850981,-0.00125163,0.00169013,0.00107798,0.04312427,-0.01984527,0. 34661642,0.00198247,-0.00146105,-0.00022669,-0.00135834,0.00218191,0.0 0198225,-0.00027627,0.00004177,0.00006284,-0.00030780,0.00003360,0.000 11388,-0.01121796,-0.01190959,-0.00474135,0.00001510,0.00019844,-0.000 05390,0.00127907,-0.00039774,0.00002509,0.00059931,0.00023566,-0.00065 029,0.00019229,0.00089180,-0.00337274,0.00648785,0.01679332,0.00654673 ,0.00037549,0.00057021,-0.00028594,-0.00006950,-0.00030369,-0.00056810 ,-0.06229484,-0.08727499,-0.04636990,-0.00331298,-0.00061700,0.0018964 0,-0.00100925,-0.00220050,-0.00102779,0.06891536,0.00041448,0.00060836 ,-0.00004970,-0.00040143,-0.00009031,0.00039395,0.00004177,-0.00000748 ,0.00000715,-0.00002969,-0.00004557,-0.00003437,0.00092666,0.00071852, -0.00025239,0.00001760,0.00002865,0.00000509,-0.00019885,-0.00000662,0 .00037432,-0.00023571,0.00025933,0.00003048,0.00342040,-0.00384536,0.0 0351633,-0.01266274,-0.01882150,-0.01394052,-0.00057042,-0.00132031,-0 .00074100,-0.00002416,0.00018881,-0.00001550,-0.07588250,-0.25304249,- 0.09703395,0.00041199,0.00127246,0.00005278,0.00155471,0.00388788,0.00 179919,0.08321787,0.27021563,-0.00185953,0.00093243,0.00005874,0.00063 792,-0.00182322,-0.00068603,0.00006284,0.00000716,-0.00004472,0.000248 25,0.00000639,-0.00010834,0.00575031,0.00518569,0.00161830,0.00003020, 0.00007675,0.00021816,-0.00044985,0.00030735,0.00031202,-0.00065030,-0 .00003037,0.00004410,-0.00052946,0.00277372,0.00055286,0.00604995,0.00 873502,0.00631403,-0.00028584,0.00074105,0.00073678,-0.00007655,0.0005 7993,0.00045442,-0.04694892,-0.09676847,-0.10395048,0.00183873,-0.0002 8043,0.00048100,-0.01048724,-0.02633116,-0.00986302,0.04666950,0.10588 816,0.10386216||0.00007559,-0.00012837,0.00003608,-0.00019902,-0.00000 210,-0.00012254,-0.00001261,-0.00001576,-0.00000690,-0.00002292,-0.000 01652,0.00003368,0.00007645,0.00013073,0.00003742,-0.00000020,0.,-0.00 000137,-0.00002337,0.00001620,0.00003462,-0.00001290,0.00001589,-0.000 00791,-0.00007627,-0.00012853,-0.00003683,0.00019957,-0.00000189,0.000 12244,0.00001296,-0.00001580,0.00000700,0.00002283,-0.00001633,-0.0000 3311,-0.00007600,0.00013022,-0.00003781,-0.00000009,0.00000014,0.00000 150,0.00002308,0.00001617,-0.00003428,0.00001290,0.00001593,0.00000801 |||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 14:33:10 2012.