Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.ch k Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- ptfantihexopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99842 -0.22519 0.1351 C -1.8812 0.44525 -0.14873 C -0.55951 -0.17886 -0.50415 C 0.55951 0.17886 0.50415 C 1.8812 -0.44525 0.14873 C 2.99842 0.22519 -0.1351 H -3.92371 0.28395 0.39173 H -1.8963 1.53653 -0.11607 H 1.8963 -1.53653 0.11607 H 3.03207 1.31303 -0.11707 H 3.92371 -0.28395 -0.39173 H -3.03207 -1.31303 0.11707 H -0.24419 0.16015 -1.50165 H -0.66816 -1.26988 -0.56232 H 0.66816 1.26988 0.56232 H 0.24419 -0.16015 1.50165 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55951 0.17886 0.50415 C 1.8812 -0.44525 0.14873 C 2.99842 0.22519 -0.1351 C -2.99842 -0.22519 0.1351 C -1.8812 0.44525 -0.14873 C -0.55951 -0.17886 -0.50415 H 0.24419 -0.16015 1.50165 H 1.8963 -1.53653 0.11607 H -1.8963 1.53653 -0.11607 H -0.66816 -1.26988 -0.56232 H -0.24419 0.16015 -1.50165 H 0.66816 1.26988 0.56232 H 3.92371 -0.28395 -0.39173 H 3.03207 1.31303 -0.11707 H -3.03207 -1.31303 0.11707 H -3.92371 0.28395 0.39173 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69189 1.00418 1.06995 C -0.37168 0.18251 1.38976 C -0.37168 -1.16147 1.06998 C -0.37168 -1.16147 -1.06998 C -0.37168 0.18251 -1.38976 C 0.69189 1.00418 -1.06995 H 0.63076 2.05648 1.27552 H -1.32451 0.65052 1.56779 H -1.32451 0.65052 -1.56779 H 1.68638 0.5989 -1.09617 H 0.63076 2.05648 -1.27552 H 1.68638 0.5989 1.09617 H -1.24122 -1.75691 1.27661 H 0.55734 -1.70025 1.0959 H 0.55734 -1.70025 -1.0959 H -1.24122 -1.75691 -1.27661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 6.0198 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.14 1.5482 6.0198 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0743 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3851 28.1417 112.6651 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6459 121.871 109.7772 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8606 121.6568 109.7458 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0357 145.4524 108.1962 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3988 96.0171 109.6103 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6894 116.4716 106.6567 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6693 125.2988 125.2988 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4628 118.9825 115.7144 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4693 115.7144 118.9825 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.384 112.6651 28.1417 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6597 109.7772 121.871 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8373 109.7458 121.6568 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0933 108.1962 145.4524 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3829 109.6103 96.0171 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6765 106.6567 116.4716 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.384 112.6651 28.1417 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3829 109.6103 96.0171 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0933 108.1962 145.4524 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8373 109.7458 121.6568 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6597 109.7772 121.871 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6765 106.6567 116.4716 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6693 125.2988 125.2988 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4693 115.7144 118.9825 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4628 118.9825 115.7144 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3851 28.1417 112.6651 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3988 96.0171 109.6103 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0357 145.4524 108.1962 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8606 121.6568 109.7458 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6459 121.871 109.7772 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6894 116.4716 106.6567 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7632 26.2184 118.5943 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8947 -152.9943 -60.6412 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9761 179.5914 -120.7569 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3182 0.3788 60.0075 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.432 -0.7046 -3.8397 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9101 -179.9173 176.9248 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1401 22.8025 57.4898 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3632 -137.8429 -58.4495 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3632 137.8429 58.4495 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4967 -19.3546 -64.0607 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1401 -22.8025 -57.4898 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4967 19.3546 64.0607 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7627 -118.5943 -26.2184 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.053 120.7569 -179.5914 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4053 3.8397 0.7046 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8939 60.6412 152.9943 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.3964 -60.0075 -0.3788 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.9381 -176.9248 179.9173 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.111 -57.4898 -22.8025 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.4023 58.4495 137.8429 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.4023 -58.4495 -137.8429 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4867 64.0607 19.3546 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.111 57.4898 22.8025 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.4867 -64.0607 -19.3546 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7627 118.5943 26.2184 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8939 -60.6412 -152.9943 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4053 -3.8397 -0.7046 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.9381 176.9248 -179.9173 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.053 -120.7569 179.5914 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.3964 60.0075 0.3788 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7632 -26.2184 -118.5943 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.432 0.7046 3.8397 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -175.9761 -179.5914 120.7569 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.8947 152.9943 60.6412 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9101 179.9173 -176.9248 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.3182 -0.3788 -60.0075 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.691894 1.004175 1.069945 2 6 0 -0.371677 0.182508 1.389760 3 6 0 -0.371677 -1.161474 1.069975 4 6 0 -0.371677 -1.161474 -1.069975 5 6 0 -0.371677 0.182508 -1.389760 6 6 0 0.691894 1.004175 -1.069945 7 1 0 0.630761 2.056476 1.275519 8 1 0 -1.324509 0.650520 1.567785 9 1 0 -1.324509 0.650520 -1.567785 10 1 0 1.686383 0.598902 -1.096168 11 1 0 0.630761 2.056476 -1.275519 12 1 0 1.686383 0.598902 1.096168 13 1 0 -1.241215 -1.756910 1.276608 14 1 0 0.557339 -1.700245 1.095901 15 1 0 0.557339 -1.700245 -1.095901 16 1 0 -1.241215 -1.756910 -1.276608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412720 1.381503 0.000000 4 C 3.224977 2.802960 2.139950 0.000000 5 C 2.802939 2.779520 2.802960 1.381503 0.000000 6 C 2.139890 2.802939 3.224977 2.412720 1.381521 7 H 1.073934 2.128307 3.376734 4.106267 3.408863 8 H 2.106845 1.076391 2.106900 3.339010 3.142292 9 H 3.338948 3.142292 3.339010 2.106900 1.076391 10 H 2.417706 3.254049 3.467955 2.708361 2.120187 11 H 2.571435 3.408863 4.106267 3.376734 2.128307 12 H 1.074217 2.120187 2.708361 3.467955 3.254049 13 H 3.376864 2.128436 1.073936 2.572371 3.409832 14 H 2.707890 2.119949 1.074252 2.417512 3.253666 15 H 3.467403 3.253666 2.417512 1.074252 2.119949 16 H 4.106922 3.409832 2.572371 1.073936 2.128436 6 7 8 9 10 6 C 0.000000 7 H 2.571435 0.000000 8 H 3.338948 2.425946 0.000000 9 H 2.106845 3.726147 3.135570 0.000000 10 H 1.074217 2.977207 4.020545 3.048042 0.000000 11 H 1.073934 2.551038 3.726147 2.425946 1.808598 12 H 2.417706 1.808598 3.048042 4.020545 2.192336 13 H 4.106922 4.248083 2.426405 3.727362 4.444181 14 H 3.467403 3.761729 3.047970 4.020282 3.371347 15 H 2.707890 4.443194 4.020282 3.047970 2.561409 16 H 3.376864 4.955760 3.727362 2.426405 3.762079 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955760 3.762079 0.000000 14 H 4.443194 2.561409 1.808497 0.000000 15 H 3.761729 3.371347 2.977718 2.191802 0.000000 16 H 4.248083 4.444181 2.553216 2.977718 1.808497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691894 -1.004175 1.069945 2 6 0 0.371677 -0.182508 1.389760 3 6 0 0.371677 1.161474 1.069975 4 6 0 0.371677 1.161474 -1.069975 5 6 0 0.371677 -0.182508 -1.389760 6 6 0 -0.691894 -1.004175 -1.069945 7 1 0 -0.630761 -2.056476 1.275519 8 1 0 1.324509 -0.650520 1.567785 9 1 0 1.324509 -0.650520 -1.567785 10 1 0 -1.686383 -0.598902 -1.096168 11 1 0 -0.630761 -2.056476 -1.275519 12 1 0 -1.686383 -0.598902 1.096168 13 1 0 1.241215 1.756910 1.276608 14 1 0 -0.557339 1.700245 1.095901 15 1 0 -0.557339 1.700245 -1.095901 16 1 0 1.241215 1.756910 -1.276608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349059 3.7587296 2.3802576 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299975174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802232 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0017 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15181 Alpha occ. eigenvalues -- -11.15090 -1.09236 -1.03906 -0.94466 -0.87850 Alpha occ. eigenvalues -- -0.77585 -0.72506 -0.66473 -0.62739 -0.61201 Alpha occ. eigenvalues -- -0.56344 -0.54065 -0.52294 -0.50443 -0.48515 Alpha occ. eigenvalues -- -0.47665 -0.31347 -0.29209 Alpha virt. eigenvalues -- 0.14562 0.17070 0.26439 0.28740 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34067 0.35700 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38927 0.42538 0.43024 0.48109 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63300 0.84106 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00492 1.01017 1.07033 Alpha virt. eigenvalues -- 1.08303 1.09466 1.12983 1.16182 1.18655 Alpha virt. eigenvalues -- 1.25682 1.25791 1.31737 1.32589 1.32650 Alpha virt. eigenvalues -- 1.36836 1.37297 1.37366 1.40838 1.41340 Alpha virt. eigenvalues -- 1.43862 1.46686 1.47399 1.61234 1.78583 Alpha virt. eigenvalues -- 1.84862 1.86662 1.97382 2.11087 2.63441 Alpha virt. eigenvalues -- 2.69598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342199 0.439272 -0.105840 -0.020012 -0.033005 0.081099 2 C 0.439272 5.281998 0.439220 -0.032994 -0.086042 -0.033005 3 C -0.105840 0.439220 5.342094 0.081188 -0.032994 -0.020012 4 C -0.020012 -0.032994 0.081188 5.342094 0.439220 -0.105840 5 C -0.033005 -0.086042 -0.032994 0.439220 5.281998 0.439272 6 C 0.081099 -0.033005 -0.020012 -0.105840 0.439272 5.342199 7 H 0.392445 -0.044215 0.003246 0.000120 0.000419 -0.009506 8 H -0.043428 0.407739 -0.043418 0.000470 -0.000296 0.000475 9 H 0.000475 -0.000296 0.000470 -0.043418 0.407739 -0.043428 10 H -0.016281 -0.000076 0.000331 0.000912 -0.054283 0.395204 11 H -0.009506 0.000419 0.000120 0.003246 -0.044215 0.392445 12 H 0.395204 -0.054283 0.000912 0.000331 -0.000076 -0.016281 13 H 0.003244 -0.044182 0.392447 -0.009486 0.000416 0.000120 14 H 0.000913 -0.054342 0.395203 -0.016303 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016303 0.395203 -0.054342 0.000913 16 H 0.000120 0.000416 -0.009486 0.392447 -0.044182 0.003244 7 8 9 10 11 12 1 C 0.392445 -0.043428 0.000475 -0.016281 -0.009506 0.395204 2 C -0.044215 0.407739 -0.000296 -0.000076 0.000419 -0.054283 3 C 0.003246 -0.043418 0.000470 0.000331 0.000120 0.000912 4 C 0.000120 0.000470 -0.043418 0.000912 0.003246 0.000331 5 C 0.000419 -0.000296 0.407739 -0.054283 -0.044215 -0.000076 6 C -0.009506 0.000475 -0.043428 0.395204 0.392445 -0.016281 7 H 0.468326 -0.002365 -0.000007 0.000227 -0.000082 -0.023482 8 H -0.002365 0.469640 0.000041 -0.000006 -0.000007 0.002370 9 H -0.000007 0.000041 0.469640 0.002370 -0.002365 -0.000006 10 H 0.000227 -0.000006 0.002370 0.477358 -0.023482 -0.001577 11 H -0.000082 -0.000007 -0.002365 -0.023482 0.468326 0.000227 12 H -0.023482 0.002370 -0.000006 -0.001577 0.000227 0.477358 13 H -0.000059 -0.002364 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003244 0.000913 0.000333 0.000120 2 C -0.044182 -0.054342 -0.000075 0.000416 3 C 0.392447 0.395203 -0.016303 -0.009486 4 C -0.009486 -0.016303 0.395203 0.392447 5 C 0.000416 -0.000075 -0.054342 -0.044182 6 C 0.000120 0.000333 0.000913 0.003244 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002364 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002364 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468318 -0.023494 0.000227 -0.000080 14 H -0.023494 0.477491 -0.001579 0.000227 15 H 0.000227 -0.001579 0.477491 -0.023494 16 H -0.000080 0.000227 -0.023494 0.468318 Mulliken charges: 1 1 C -0.427234 2 C -0.219554 3 C -0.427179 4 C -0.427179 5 C -0.219554 6 C -0.427234 7 H 0.214966 8 H 0.208788 9 H 0.208788 10 H 0.217662 11 H 0.214966 12 H 0.217662 13 H 0.214933 14 H 0.217618 15 H 0.217618 16 H 0.214933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010766 3 C 0.005372 4 C 0.005372 5 C -0.010766 6 C 0.005394 Electronic spatial extent (au): = 587.7947 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1425 Y= 0.0692 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0603 YY= -35.7974 ZZ= -44.8218 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8329 YY= 3.0958 ZZ= -5.9287 XY= 0.1694 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2846 YYY= -1.3941 ZZZ= 0.0000 XYY= 0.2884 XXY= 1.3866 XXZ= 0.0000 XZZ= 2.0280 YZZ= -0.9853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5779 YYYY= -267.2312 ZZZZ= -435.1628 XXXY= -44.7617 XXXZ= 0.0000 YYYX= -41.7278 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2781 XXZZ= -83.8503 YYZZ= -108.6152 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0165 N-N= 2.288299975174D+02 E-N=-9.960052111827D+02 KE= 2.312128747234D+02 Symmetry A' KE= 1.154362162902D+02 Symmetry A" KE= 1.157766584332D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000116974 -0.000002910 -0.000031579 2 6 0.000090395 -0.000022501 0.000078648 3 6 0.000024031 0.000041317 0.000019308 4 6 0.000024031 0.000041317 -0.000019308 5 6 0.000090395 -0.000022501 -0.000078648 6 6 -0.000116974 -0.000002910 0.000031579 7 1 0.000001996 -0.000013107 0.000053234 8 1 0.000013473 -0.000013022 -0.000056063 9 1 0.000013473 -0.000013022 0.000056063 10 1 0.000010127 -0.000015920 0.000002935 11 1 0.000001996 -0.000013107 -0.000053234 12 1 0.000010127 -0.000015920 -0.000002935 13 1 -0.000021068 0.000031835 -0.000010826 14 1 -0.000001980 -0.000005691 0.000000736 15 1 -0.000001980 -0.000005691 -0.000000736 16 1 -0.000021068 0.000031835 0.000010826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116974 RMS 0.000041175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094048 RMS 0.000024143 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00676 0.01524 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.05087 0.05552 0.05666 0.06399 Eigenvalues --- 0.06678 0.06694 0.06772 0.06903 0.07407 Eigenvalues --- 0.07586 0.07984 0.08213 0.08282 0.08318 Eigenvalues --- 0.08817 0.09635 0.11741 0.14990 0.15009 Eigenvalues --- 0.15962 0.19306 0.22146 0.36434 0.36434 Eigenvalues --- 0.36698 0.36698 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43671 0.46377 Eigenvalues --- 0.48271 0.488271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D29 D11 D15 D26 1 0.22182 0.22180 0.21795 0.21795 0.21791 D30 D12 D27 D13 D8 1 0.21791 0.21408 0.21402 0.21224 0.21224 QST in optimization variable space. Eigenvectors 1 and 16 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02101 0.02101 -0.00001 0.07586 2 R2 -0.63183 -0.63183 0.00000 0.01524 3 R3 0.00178 0.00178 0.00002 0.02412 4 R4 0.00131 0.00131 0.00000 0.02454 5 R5 -0.02101 -0.02101 -0.00003 0.03765 6 R6 0.00000 0.00000 0.00000 0.04413 7 R7 0.63183 0.63183 0.00004 0.05087 8 R8 -0.00178 -0.00178 0.00000 0.05552 9 R9 -0.00131 -0.00131 0.00000 0.05666 10 R10 -0.02101 -0.02101 0.00000 0.06399 11 R11 -0.00131 -0.00131 0.00000 0.06678 12 R12 -0.00178 -0.00178 0.00002 0.06694 13 R13 0.02101 0.02101 -0.00002 0.06772 14 R14 0.00000 0.00000 0.00000 0.06903 15 R15 0.00131 0.00131 0.00000 0.07407 16 R16 0.00178 0.00178 0.00000 0.00676 17 A1 0.12246 0.12246 0.00000 0.07984 18 A2 0.02822 0.02822 0.00001 0.08213 19 A3 -0.03893 -0.03893 0.00002 0.08282 20 A4 -0.05885 -0.05885 0.00000 0.08318 21 A5 0.00564 0.00564 0.00000 0.08817 22 A6 -0.03008 -0.03008 0.00000 0.09635 23 A7 0.00000 0.00000 -0.00003 0.11741 24 A8 0.00456 0.00456 0.00000 0.14990 25 A9 -0.00456 -0.00456 0.00000 0.15009 26 A10 -0.12248 -0.12248 0.00000 0.15962 27 A11 -0.02813 -0.02813 0.00000 0.19306 28 A12 0.03890 0.03890 0.00003 0.22146 29 A13 0.05889 0.05889 0.00000 0.36434 30 A14 -0.00565 -0.00565 -0.00002 0.36434 31 A15 0.03009 0.03009 0.00000 0.36698 32 A16 -0.12248 -0.12248 0.00000 0.36698 33 A17 -0.00565 -0.00565 0.00001 0.36702 34 A18 0.05889 0.05889 0.00000 0.36702 35 A19 0.03890 0.03890 0.00000 0.36737 36 A20 -0.02813 -0.02813 0.00000 0.36737 37 A21 0.03009 0.03009 0.00000 0.36737 38 A22 0.00000 0.00000 0.00000 0.36737 39 A23 -0.00456 -0.00456 0.00000 0.43671 40 A24 0.00456 0.00456 0.00000 0.46377 41 A25 0.12246 0.12246 -0.00001 0.48271 42 A26 0.00564 0.00564 -0.00008 0.48827 43 A27 -0.05885 -0.05885 0.000001000.00000 44 A28 -0.03893 -0.03893 0.000001000.00000 45 A29 0.02822 0.02822 0.000001000.00000 46 A30 -0.03008 -0.03008 0.000001000.00000 47 D1 0.06184 0.06184 0.000001000.00000 48 D2 0.06277 0.06277 0.000001000.00000 49 D3 0.08808 0.08808 0.000001000.00000 50 D4 0.08900 0.08900 0.000001000.00000 51 D5 -0.00509 -0.00509 0.000001000.00000 52 D6 -0.00417 -0.00417 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01853 0.01853 0.000001000.00000 55 D9 0.05517 0.05517 0.000001000.00000 56 D10 -0.05517 -0.05517 0.000001000.00000 57 D11 -0.03664 -0.03664 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01852 -0.01852 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03664 0.03664 0.000001000.00000 62 D16 0.06181 0.06181 0.000001000.00000 63 D17 0.08809 0.08809 0.000001000.00000 64 D18 -0.00509 -0.00509 0.000001000.00000 65 D19 0.06274 0.06274 0.000001000.00000 66 D20 0.08902 0.08902 0.000001000.00000 67 D21 -0.00416 -0.00416 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01856 0.01856 0.000001000.00000 70 D24 0.05521 0.05521 0.000001000.00000 71 D25 -0.05521 -0.05521 0.000001000.00000 72 D26 -0.03666 -0.03666 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01855 -0.01855 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.03666 0.03666 0.000001000.00000 77 D31 -0.06181 -0.06181 0.000001000.00000 78 D32 -0.06274 -0.06274 0.000001000.00000 79 D33 0.00509 0.00509 0.000001000.00000 80 D34 0.00416 0.00416 0.000001000.00000 81 D35 -0.08809 -0.08809 0.000001000.00000 82 D36 -0.08902 -0.08902 0.000001000.00000 83 D37 -0.06184 -0.06184 0.000001000.00000 84 D38 0.00509 0.00509 0.000001000.00000 85 D39 -0.08808 -0.08808 0.000001000.00000 86 D40 -0.06277 -0.06277 0.000001000.00000 87 D41 0.00417 0.00417 0.000001000.00000 88 D42 -0.08900 -0.08900 0.000001000.00000 RFO step: Lambda0=7.585757006D-02 Lambda=-1.11220481D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.04207377 RMS(Int)= 0.00054246 Iteration 2 RMS(Cart)= 0.00091991 RMS(Int)= 0.00013510 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013510 ClnCor: largest displacement from symmetrization is 9.90D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 -0.00009 0.00000 0.00669 0.00669 2.61739 R2 4.04381 0.00004 0.00000 -0.20112 -0.20110 3.84270 R3 2.02944 0.00000 0.00000 0.00057 0.00057 2.03001 R4 2.02998 0.00002 0.00000 0.00042 0.00042 2.03039 R5 2.61066 -0.00007 0.00000 -0.00669 -0.00669 2.60397 R6 2.03408 -0.00003 0.00000 0.00000 0.00000 2.03408 R7 4.04392 0.00001 0.00000 0.20112 0.20110 4.24502 R8 2.02944 0.00000 0.00000 -0.00057 -0.00057 2.02888 R9 2.03004 0.00000 0.00000 -0.00042 -0.00042 2.02962 R10 2.61066 -0.00007 0.00000 -0.00669 -0.00669 2.60397 R11 2.03004 0.00000 0.00000 -0.00042 -0.00042 2.02962 R12 2.02944 0.00000 0.00000 -0.00057 -0.00057 2.02888 R13 2.61070 -0.00009 0.00000 0.00669 0.00669 2.61739 R14 2.03408 -0.00003 0.00000 0.00000 0.00000 2.03408 R15 2.02998 0.00002 0.00000 0.00042 0.00042 2.03039 R16 2.02944 0.00000 0.00000 0.00057 0.00057 2.03001 A1 1.80441 0.00000 0.00000 0.03898 0.03909 1.84350 A2 2.08821 -0.00001 0.00000 0.00898 0.00896 2.09718 A3 2.07451 0.00000 0.00000 -0.01239 -0.01264 2.06187 A4 1.76341 0.00004 0.00000 -0.01873 -0.01905 1.74435 A5 1.59521 0.00000 0.00000 0.00179 0.00190 1.59711 A6 2.00171 0.00000 0.00000 -0.00958 -0.00966 1.99205 A7 2.12353 0.00004 0.00000 0.00000 0.00008 2.12361 A8 2.05011 -0.00002 0.00000 0.00145 0.00142 2.05153 A9 2.05023 -0.00002 0.00000 -0.00145 -0.00148 2.04875 A10 1.80439 0.00000 0.00000 -0.03899 -0.03889 1.76550 A11 2.08845 -0.00002 0.00000 -0.00896 -0.00896 2.07949 A12 2.07410 0.00001 0.00000 0.01238 0.01212 2.08622 A13 1.76441 0.00000 0.00000 0.01874 0.01844 1.78285 A14 1.59493 0.00000 0.00000 -0.00180 -0.00170 1.59324 A15 2.00148 0.00001 0.00000 0.00958 0.00948 2.01097 A16 1.80439 0.00000 0.00000 -0.03899 -0.03889 1.76550 A17 1.59493 0.00000 0.00000 -0.00180 -0.00170 1.59324 A18 1.76441 0.00000 0.00000 0.01874 0.01844 1.78285 A19 2.07410 0.00001 0.00000 0.01238 0.01212 2.08622 A20 2.08845 -0.00002 0.00000 -0.00896 -0.00896 2.07949 A21 2.00148 0.00001 0.00000 0.00958 0.00948 2.01097 A22 2.12353 0.00004 0.00000 0.00000 0.00008 2.12361 A23 2.05023 -0.00002 0.00000 -0.00145 -0.00148 2.04875 A24 2.05011 -0.00002 0.00000 0.00145 0.00142 2.05153 A25 1.80441 0.00000 0.00000 0.03898 0.03909 1.84350 A26 1.59521 0.00000 0.00000 0.00179 0.00190 1.59711 A27 1.76341 0.00004 0.00000 -0.01873 -0.01905 1.74435 A28 2.07451 0.00000 0.00000 -0.01239 -0.01264 2.06187 A29 2.08821 -0.00001 0.00000 0.00898 0.00896 2.09718 A30 2.00171 0.00000 0.00000 -0.00958 -0.00966 1.99205 D1 1.13033 -0.00002 0.00000 0.01968 0.01953 1.14987 D2 -1.63877 0.00001 0.00000 0.01998 0.01979 -1.61898 D3 3.07136 0.00002 0.00000 0.02804 0.02820 3.09956 D4 0.30226 0.00005 0.00000 0.02833 0.02846 0.33071 D5 -0.60095 -0.00001 0.00000 -0.00162 -0.00151 -0.60246 D6 2.91313 0.00002 0.00000 -0.00133 -0.00125 2.91188 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09684 0.00001 0.00000 0.00590 0.00568 -2.09116 D9 2.17055 0.00000 0.00000 0.01756 0.01735 2.18790 D10 -2.17055 0.00000 0.00000 -0.01756 -0.01735 -2.18790 D11 2.01580 0.00001 0.00000 -0.01166 -0.01167 2.00413 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09684 -0.00001 0.00000 -0.00590 -0.00568 2.09116 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 -0.00001 0.00000 0.01166 0.01167 -2.00413 D16 -1.13032 0.00002 0.00000 0.01967 0.01985 -1.11047 D17 -3.07270 0.00003 0.00000 0.02804 0.02789 -3.04482 D18 0.60049 0.00002 0.00000 -0.00162 -0.00172 0.59877 D19 1.63876 -0.00001 0.00000 0.01997 0.02018 1.65894 D20 -0.30362 0.00000 0.00000 0.02834 0.02822 -0.27541 D21 -2.91362 -0.00001 0.00000 -0.00132 -0.00139 -2.91501 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09633 0.00001 0.00000 0.00591 0.00611 2.10244 D24 -2.17123 0.00002 0.00000 0.01758 0.01777 -2.15346 D25 2.17123 -0.00002 0.00000 -0.01757 -0.01777 2.15346 D26 -2.01562 -0.00001 0.00000 -0.01167 -0.01166 -2.02728 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09633 -0.00001 0.00000 -0.00591 -0.00611 -2.10244 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01562 0.00001 0.00000 0.01167 0.01166 2.02728 D31 1.13032 -0.00002 0.00000 -0.01968 -0.01985 1.11047 D32 -1.63876 0.00001 0.00000 -0.01997 -0.02018 -1.65894 D33 -0.60049 -0.00002 0.00000 0.00162 0.00172 -0.59877 D34 2.91362 0.00001 0.00000 0.00132 0.00139 2.91501 D35 3.07270 -0.00003 0.00000 -0.02804 -0.02789 3.04482 D36 0.30362 0.00000 0.00000 -0.02834 -0.02822 0.27541 D37 -1.13033 0.00002 0.00000 -0.01969 -0.01953 -1.14987 D38 0.60095 0.00001 0.00000 0.00162 0.00151 0.60246 D39 -3.07136 -0.00002 0.00000 -0.02804 -0.02820 -3.09956 D40 1.63877 -0.00001 0.00000 -0.01998 -0.01979 1.61898 D41 -2.91313 -0.00002 0.00000 0.00133 0.00125 -2.91188 D42 -0.30226 -0.00005 0.00000 -0.02833 -0.02846 -0.33071 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.138471 0.001800 NO RMS Displacement 0.042300 0.001200 NO Predicted change in Energy= 3.845614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682773 1.003631 1.016736 2 6 0 -0.370416 0.185079 1.389784 3 6 0 -0.365663 -1.166838 1.123185 4 6 0 -0.365663 -1.166838 -1.123185 5 6 0 -0.370416 0.185079 -1.389784 6 6 0 0.682773 1.003631 -1.016736 7 1 0 0.636668 2.060723 1.202244 8 1 0 -1.324122 0.651192 1.568116 9 1 0 -1.324122 0.651192 -1.568116 10 1 0 1.676291 0.595539 -1.045001 11 1 0 0.636668 2.060723 -1.202244 12 1 0 1.676291 0.595539 1.045001 13 1 0 -1.240032 -1.747450 1.349153 14 1 0 0.561799 -1.707926 1.147284 15 1 0 0.561799 -1.707926 -1.147284 16 1 0 -1.240032 -1.747450 -1.349153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385063 0.000000 3 C 2.412776 1.377961 0.000000 4 C 3.223262 2.853544 2.246369 0.000000 5 C 2.751467 2.779568 2.853544 1.377961 0.000000 6 C 2.033472 2.751467 3.223262 2.412776 1.385063 7 H 1.074235 2.137154 3.380542 4.102369 3.354231 8 H 2.110891 1.076391 2.102817 3.386292 3.142608 9 H 3.291397 3.142608 3.386292 2.102817 1.076391 10 H 2.324732 3.207128 3.460719 2.698455 2.115742 11 H 2.458340 3.354231 4.102369 3.380542 2.137154 12 H 1.074438 2.115742 2.698455 3.460719 3.207128 13 H 3.372851 2.119564 1.073635 2.685904 3.463044 14 H 2.717392 2.123982 1.074031 2.511571 3.299880 15 H 3.471334 3.299880 2.511571 1.074031 2.123982 16 H 4.106465 3.463044 2.685904 1.073635 2.119564 6 7 8 9 10 6 C 0.000000 7 H 2.458340 0.000000 8 H 3.291397 2.442403 0.000000 9 H 2.110891 3.675100 3.136231 0.000000 10 H 1.074438 2.877098 3.979190 3.046182 0.000000 11 H 1.074235 2.404487 3.675100 2.442403 1.803415 12 H 2.324732 1.803415 3.046182 3.979190 2.090003 13 H 4.106465 4.248030 2.410083 3.777699 4.441453 14 H 3.471334 3.769793 3.049465 4.061469 3.369593 15 H 2.717392 4.441688 4.061469 3.049465 2.560957 16 H 3.372851 4.953161 3.777699 2.410083 3.753271 11 12 13 14 15 11 H 0.000000 12 H 2.877098 0.000000 13 H 4.953161 3.753271 0.000000 14 H 4.441688 2.560957 1.813535 0.000000 15 H 3.769793 3.369593 3.079018 2.294568 0.000000 16 H 4.248030 4.441453 2.698305 3.079018 1.813535 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686702 -1.001949 1.016736 2 6 0 0.369359 -0.187105 1.389784 3 6 0 0.369359 1.164821 1.123185 4 6 0 0.369359 1.164821 -1.123185 5 6 0 0.369359 -0.187105 -1.389784 6 6 0 -0.686702 -1.001949 -1.016736 7 1 0 -0.644314 -2.059195 1.202244 8 1 0 1.321420 -0.656568 1.568116 9 1 0 1.321420 -0.656568 -1.568116 10 1 0 -1.678779 -0.590365 -1.045001 11 1 0 -0.644314 -2.059195 -1.202244 12 1 0 -1.678779 -0.590365 1.045001 13 1 0 1.245764 1.742355 1.349153 14 1 0 -0.556195 1.709166 1.147284 15 1 0 -0.556195 1.709166 -1.147284 16 1 0 1.245764 1.742355 -1.349153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5418388 3.7541242 2.3802206 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9220964082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000629 Ang= 0.07 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604006764 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.012677667 0.008806724 -0.018809239 2 6 -0.011378971 -0.022600759 0.000595037 3 6 -0.000796038 0.015242472 0.017832683 4 6 -0.000796038 0.015242472 -0.017832683 5 6 -0.011378971 -0.022600759 -0.000595037 6 6 0.012677667 0.008806724 0.018809239 7 1 -0.000712119 -0.000772310 0.003956014 8 1 0.000008642 -0.000003483 0.000002095 9 1 0.000008642 -0.000003483 -0.000002095 10 1 0.000287793 0.000335355 -0.006010739 11 1 -0.000712119 -0.000772310 -0.003956014 12 1 0.000287793 0.000335355 0.006010739 13 1 -0.000109088 -0.001159428 -0.002590563 14 1 0.000022114 0.000151430 -0.005040182 15 1 0.000022114 0.000151430 0.005040182 16 1 -0.000109088 -0.001159428 0.002590563 ------------------------------------------------------------------- Cartesian Forces: Max 0.022600759 RMS 0.008827612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015689496 RMS 0.003685983 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01495 0.00673 0.01522 0.02412 0.02453 Eigenvalues --- 0.03755 0.04149 0.04407 0.05513 0.05546 Eigenvalues --- 0.05900 0.06345 0.06653 0.06697 0.06917 Eigenvalues --- 0.07372 0.07869 0.07942 0.08404 0.08720 Eigenvalues --- 0.08876 0.09690 0.11771 0.14989 0.15010 Eigenvalues --- 0.15966 0.19317 0.22107 0.36434 0.36434 Eigenvalues --- 0.36696 0.36698 0.36701 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43678 0.44047 Eigenvalues --- 0.46380 0.488181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 A1 A25 D30 1 0.61947 -0.59080 0.12244 0.12042 -0.11704 D26 A21 A10 A16 A19 1 0.11662 -0.11630 -0.11487 -0.11171 0.10878 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02155 0.02155 0.00764 -0.01495 2 R2 -0.59080 -0.59080 -0.00021 0.00673 3 R3 0.00188 0.00188 0.00013 0.01522 4 R4 0.00143 0.00143 -0.00005 0.02412 5 R5 -0.02136 -0.02136 -0.00003 0.02453 6 R6 0.00013 0.00013 0.00087 0.03755 7 R7 0.61947 0.61947 -0.00566 0.04149 8 R8 -0.00155 -0.00155 -0.00043 0.04407 9 R9 -0.00109 -0.00109 -0.00141 0.05513 10 R10 -0.02025 -0.02025 0.00061 0.05546 11 R11 -0.00109 -0.00109 0.00268 0.05900 12 R12 -0.00155 -0.00155 0.00002 0.06345 13 R13 0.02007 0.02007 0.00004 0.06653 14 R14 0.00013 0.00013 0.00037 0.06697 15 R15 0.00143 0.00143 0.00004 0.06917 16 R16 0.00188 0.00188 -0.00009 0.07372 17 A1 0.12244 0.12244 -0.00071 0.07869 18 A2 0.03221 0.03221 0.00009 0.07942 19 A3 -0.04242 -0.04242 0.00004 0.08404 20 A4 -0.05536 -0.05536 0.00365 0.08720 21 A5 0.00006 0.00006 0.00005 0.08876 22 A6 -0.03255 -0.03255 0.00198 0.09690 23 A7 -0.00354 -0.00354 0.00003 0.11771 24 A8 0.00758 0.00758 0.00021 0.14989 25 A9 -0.00374 -0.00374 0.00000 0.15010 26 A10 -0.11487 -0.11487 0.00001 0.15966 27 A11 0.04797 0.04797 0.00001 0.19317 28 A12 0.10745 0.10745 0.00067 0.22107 29 A13 0.04189 0.04189 0.00000 0.36434 30 A14 -0.02555 -0.02555 0.00000 0.36434 31 A15 -0.10739 -0.10739 -0.00031 0.36696 32 A16 -0.11171 -0.11171 0.00000 0.36698 33 A17 -0.02967 -0.02967 0.00025 0.36701 34 A18 0.04125 0.04125 0.00000 0.36702 35 A19 0.10878 0.10878 -0.00008 0.36737 36 A20 0.05575 0.05575 0.00000 0.36737 37 A21 -0.11630 -0.11630 0.00009 0.36737 38 A22 -0.00371 -0.00371 0.00000 0.36737 39 A23 -0.00300 -0.00300 0.00011 0.43678 40 A24 0.00698 0.00698 0.01494 0.44047 41 A25 0.12042 0.12042 -0.00006 0.46380 42 A26 0.00200 0.00200 -0.00015 0.48818 43 A27 -0.05583 -0.05583 0.000001000.00000 44 A28 -0.04333 -0.04333 0.000001000.00000 45 A29 0.03363 0.03363 0.000001000.00000 46 A30 -0.03273 -0.03273 0.000001000.00000 47 D1 0.05248 0.05248 0.000001000.00000 48 D2 0.05227 0.05227 0.000001000.00000 49 D3 0.08935 0.08935 0.000001000.00000 50 D4 0.08914 0.08914 0.000001000.00000 51 D5 -0.00422 -0.00422 0.000001000.00000 52 D6 -0.00443 -0.00443 0.000001000.00000 53 D7 0.00403 0.00403 0.000001000.00000 54 D8 0.02615 0.02615 0.000001000.00000 55 D9 0.06532 0.06532 0.000001000.00000 56 D10 -0.05671 -0.05671 0.000001000.00000 57 D11 -0.03459 -0.03459 0.000001000.00000 58 D12 0.00457 0.00457 0.000001000.00000 59 D13 -0.01739 -0.01739 0.000001000.00000 60 D14 0.00473 0.00473 0.000001000.00000 61 D15 0.04390 0.04390 0.000001000.00000 62 D16 0.06346 0.06346 0.000001000.00000 63 D17 0.06919 0.06919 0.000001000.00000 64 D18 -0.00573 -0.00573 0.000001000.00000 65 D19 0.06597 0.06597 0.000001000.00000 66 D20 0.07170 0.07170 0.000001000.00000 67 D21 -0.00323 -0.00323 0.000001000.00000 68 D22 0.00411 0.00411 0.000001000.00000 69 D23 0.09302 0.09302 0.000001000.00000 70 D24 -0.02897 -0.02897 0.000001000.00000 71 D25 0.02771 0.02771 0.000001000.00000 72 D26 0.11662 0.11662 0.000001000.00000 73 D27 -0.00537 -0.00537 0.000001000.00000 74 D28 -0.08397 -0.08397 0.000001000.00000 75 D29 0.00494 0.00494 0.000001000.00000 76 D30 -0.11704 -0.11704 0.000001000.00000 77 D31 -0.06719 -0.06719 0.000001000.00000 78 D32 -0.06948 -0.06948 0.000001000.00000 79 D33 0.00461 0.00461 0.000001000.00000 80 D34 0.00232 0.00232 0.000001000.00000 81 D35 -0.06828 -0.06828 0.000001000.00000 82 D36 -0.07056 -0.07056 0.000001000.00000 83 D37 -0.05432 -0.05432 0.000001000.00000 84 D38 0.00315 0.00315 0.000001000.00000 85 D39 -0.08987 -0.08987 0.000001000.00000 86 D40 -0.05406 -0.05406 0.000001000.00000 87 D41 0.00341 0.00341 0.000001000.00000 88 D42 -0.08961 -0.08961 0.000001000.00000 RFO step: Lambda0=3.212014204D-03 Lambda=-1.63816907D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.04845511 RMS(Int)= 0.00072604 Iteration 2 RMS(Cart)= 0.00105500 RMS(Int)= 0.00026722 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00026722 ClnCor: largest displacement from symmetrization is 2.09D-02 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61739 0.01569 0.00000 0.01008 0.01015 2.62754 R2 3.84270 -0.00355 0.00000 0.18431 0.18445 4.02716 R3 2.03001 -0.00005 0.00000 -0.00062 -0.00062 2.02939 R4 2.03039 0.00030 0.00000 -0.00001 -0.00769 2.02270 R5 2.60397 -0.01488 0.00000 -0.00926 -0.00929 2.59468 R6 2.03408 -0.00001 0.00000 -0.00005 -0.00005 2.03403 R7 4.24502 0.00551 0.00000 -0.18356 -0.18361 4.06142 R8 2.02888 0.00017 0.00000 0.00068 0.00068 2.02955 R9 2.02962 -0.00017 0.00000 0.00007 0.00007 2.02969 R10 2.60397 -0.01488 0.00000 -0.00978 -0.00929 2.59468 R11 2.02962 -0.00017 0.00000 0.00007 0.00007 2.02969 R12 2.02888 0.00017 0.00000 0.00068 0.00068 2.02955 R13 2.61739 0.01569 0.00000 0.01069 0.01015 2.62754 R14 2.03408 -0.00001 0.00000 -0.00005 -0.00005 2.03403 R15 2.03039 0.00030 0.00000 -0.00001 -0.00769 2.02270 R16 2.03001 -0.00005 0.00000 -0.00062 -0.00062 2.02939 A1 1.84350 -0.00077 0.00000 -0.04114 -0.04039 1.80312 A2 2.09718 -0.00183 0.00000 -0.02478 -0.02463 2.07255 A3 2.06187 -0.00106 0.00000 0.01073 0.01741 2.07928 A4 1.74435 0.00292 0.00000 0.02783 0.02826 1.77261 A5 1.59711 0.00381 0.00000 0.02859 0.02941 1.62651 A6 1.99205 -0.00012 0.00000 0.00944 0.00093 1.99298 A7 2.12361 0.00043 0.00000 0.00199 0.00192 2.12553 A8 2.05153 0.00021 0.00000 -0.00276 -0.00275 2.04878 A9 2.04875 -0.00055 0.00000 0.00152 0.00159 2.05033 A10 1.76550 0.00025 0.00000 0.03465 0.03383 1.79933 A11 2.07949 0.00137 0.00000 -0.01419 -0.01403 2.06547 A12 2.08622 0.00066 0.00000 -0.04137 -0.04124 2.04498 A13 1.78285 -0.00206 0.00000 -0.01961 -0.02062 1.76223 A14 1.59324 -0.00271 0.00000 -0.01141 -0.00846 1.58477 A15 2.01097 0.00008 0.00000 0.05361 0.05347 2.06443 A16 1.76550 0.00025 0.00000 0.03281 0.03383 1.79933 A17 1.59324 -0.00271 0.00000 -0.00894 -0.00846 1.58477 A18 1.78285 -0.00206 0.00000 -0.02008 -0.02062 1.76223 A19 2.08622 0.00066 0.00000 -0.04180 -0.04124 2.04498 A20 2.07949 0.00137 0.00000 -0.01781 -0.01403 2.06547 A21 2.01097 0.00008 0.00000 0.05787 0.05347 2.06443 A22 2.12361 0.00043 0.00000 0.00259 0.00192 2.12553 A23 2.04875 -0.00055 0.00000 0.00068 0.00159 2.05033 A24 2.05153 0.00021 0.00000 -0.00266 -0.00275 2.04878 A25 1.84350 -0.00077 0.00000 -0.04010 -0.04039 1.80312 A26 1.59711 0.00381 0.00000 0.02725 0.02941 1.62651 A27 1.74435 0.00292 0.00000 0.02849 0.02826 1.77261 A28 2.06187 -0.00106 0.00000 0.01200 0.01741 2.07928 A29 2.09718 -0.00183 0.00000 -0.02627 -0.02463 2.07255 A30 1.99205 -0.00012 0.00000 0.00946 0.00093 1.99298 D1 1.14987 0.00005 0.00000 -0.01091 -0.01304 1.13683 D2 -1.61898 -0.00013 0.00000 -0.01346 -0.01561 -1.63459 D3 3.09956 0.00222 0.00000 -0.01898 -0.01859 3.08096 D4 0.33071 0.00204 0.00000 -0.02154 -0.02117 0.30954 D5 -0.60246 -0.00365 0.00000 -0.02474 -0.03019 -0.63265 D6 2.91188 -0.00382 0.00000 -0.02729 -0.03277 2.87911 D7 0.00000 0.00000 0.00000 -0.00533 0.00000 0.00000 D8 -2.09116 -0.00002 0.00000 -0.01955 -0.01979 -2.11094 D9 2.18790 -0.00101 0.00000 -0.03795 -0.03128 2.15662 D10 -2.18790 0.00101 0.00000 0.02637 0.03128 -2.15662 D11 2.00413 0.00099 0.00000 0.01215 0.01150 2.01562 D12 0.00000 0.00000 0.00000 -0.00625 0.00000 0.00000 D13 2.09116 0.00002 0.00000 0.00780 0.01979 2.11094 D14 0.00000 0.00000 0.00000 -0.00643 0.00000 0.00000 D15 -2.00413 -0.00099 0.00000 -0.02482 -0.01150 -2.01562 D16 -1.11047 -0.00058 0.00000 -0.02248 -0.02445 -1.13492 D17 -3.04482 0.00119 0.00000 -0.01581 -0.01571 -3.06053 D18 0.59877 -0.00345 0.00000 -0.02669 -0.02696 0.57180 D19 1.65894 -0.00025 0.00000 -0.02079 -0.02275 1.63619 D20 -0.27541 0.00152 0.00000 -0.01413 -0.01401 -0.28942 D21 -2.91501 -0.00312 0.00000 -0.02501 -0.02526 -2.94027 D22 0.00000 0.00000 0.00000 -0.00447 0.00000 0.00000 D23 2.10244 0.00006 0.00000 -0.04500 -0.03997 2.06247 D24 -2.15346 -0.00081 0.00000 0.00981 0.01037 -2.14309 D25 2.15346 0.00081 0.00000 -0.01392 -0.01037 2.14309 D26 -2.02728 0.00087 0.00000 -0.05444 -0.05034 -2.07762 D27 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D28 -2.10244 -0.00006 0.00000 0.03594 0.03997 -2.06247 D29 0.00000 0.00000 0.00000 -0.00459 0.00000 0.00000 D30 2.02728 -0.00087 0.00000 0.05022 0.05034 2.07762 D31 1.11047 0.00058 0.00000 0.02665 0.02445 1.13492 D32 -1.65894 0.00025 0.00000 0.02541 0.02275 -1.63619 D33 -0.59877 0.00345 0.00000 0.02917 0.02696 -0.57180 D34 2.91501 0.00312 0.00000 0.02793 0.02526 2.94027 D35 3.04482 -0.00119 0.00000 0.01664 0.01571 3.06053 D36 0.27541 -0.00152 0.00000 0.01540 0.01401 0.28942 D37 -1.14987 -0.00005 0.00000 0.01516 0.01304 -1.13683 D38 0.60246 0.00365 0.00000 0.02850 0.03019 0.63265 D39 -3.09956 -0.00222 0.00000 0.02240 0.01859 -3.08096 D40 1.61898 0.00013 0.00000 0.01708 0.01561 1.63459 D41 -2.91188 0.00382 0.00000 0.03042 0.03277 -2.87911 D42 -0.33071 -0.00204 0.00000 0.02432 0.02117 -0.30954 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.151456 0.001800 NO RMS Displacement 0.048494 0.001200 NO Predicted change in Energy= 2.258878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700218 0.995534 1.065540 2 6 0 -0.372809 0.171253 1.385666 3 6 0 -0.375423 -1.166091 1.074605 4 6 0 -0.375423 -1.166091 -1.074605 5 6 0 -0.372809 0.171253 -1.385666 6 6 0 0.700218 0.995534 -1.065540 7 1 0 0.627454 2.045127 1.280800 8 1 0 -1.324810 0.642664 1.558952 9 1 0 -1.324810 0.642664 -1.558952 10 1 0 1.694419 0.603488 -1.125148 11 1 0 0.627454 2.045127 -1.280800 12 1 0 1.694419 0.603488 1.125148 13 1 0 -1.262907 -1.735367 1.278949 14 1 0 0.570330 -1.674960 1.089616 15 1 0 0.570330 -1.674960 -1.089616 16 1 0 -1.262907 -1.735367 -1.278949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390434 0.000000 3 C 2.414478 1.373046 0.000000 4 C 3.226429 2.800255 2.149210 0.000000 5 C 2.799863 2.771331 2.800255 1.373046 0.000000 6 C 2.131079 2.799863 3.226429 2.414478 1.390434 7 H 1.073908 2.126717 3.370489 4.106777 3.409101 8 H 2.113932 1.076365 2.099409 3.332949 3.130385 9 H 3.333648 3.130385 3.332949 2.099409 1.076365 10 H 2.437468 3.280922 3.500653 2.723639 2.127940 11 H 2.571430 3.409101 4.106777 3.370489 2.126717 12 H 1.070369 2.127940 2.723639 3.500653 3.280922 13 H 3.370048 2.106861 1.073993 2.578938 3.395239 14 H 2.673759 2.094197 1.074068 2.416040 3.228782 15 H 3.434109 3.228782 2.416040 1.074068 2.094197 16 H 4.099794 3.395239 2.578938 1.073993 2.106861 6 7 8 9 10 6 C 0.000000 7 H 2.571430 0.000000 8 H 3.333648 2.419836 0.000000 9 H 2.113932 3.720542 3.117905 0.000000 10 H 1.070369 3.000888 4.040009 3.050486 0.000000 11 H 1.073908 2.561601 3.720542 2.419836 1.800269 12 H 2.437468 1.800269 3.050486 4.040009 2.250297 13 H 4.099794 4.226772 2.395258 3.703046 4.471656 14 H 3.434109 3.725435 3.030381 3.997230 3.370472 15 H 2.673759 4.411483 3.997230 3.030381 2.540899 16 H 3.370048 4.941449 3.703046 2.395258 3.773550 11 12 13 14 15 11 H 0.000000 12 H 3.000888 0.000000 13 H 4.941449 3.773550 0.000000 14 H 4.411483 2.540899 1.843978 0.000000 15 H 3.725435 3.370472 2.995748 2.179231 0.000000 16 H 4.226772 4.471656 2.557899 2.995748 1.843978 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180520 -1.207384 1.065540 2 6 0 0.412926 0.008612 1.385666 3 6 0 -0.180520 1.207077 1.074605 4 6 0 -0.180520 1.207077 -1.074605 5 6 0 0.412926 0.008612 -1.385666 6 6 0 -0.180520 -1.207384 -1.065540 7 1 0 0.352218 -2.114650 1.280800 8 1 0 1.475248 0.010683 1.558952 9 1 0 1.475248 0.010683 -1.558952 10 1 0 -1.245267 -1.299308 -1.125148 11 1 0 0.352218 -2.114650 -1.280800 12 1 0 -1.245267 -1.299308 1.125148 13 1 0 0.360417 2.112114 1.278949 14 1 0 -1.253937 1.241327 1.089616 15 1 0 -1.253937 1.241327 -1.089616 16 1 0 0.360417 2.112114 -1.278949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400067 3.7620296 2.3842590 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9568649867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973608 0.000000 0.000000 -0.228228 Ang= -26.39 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601951907 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005350384 0.001846864 -0.005011556 2 6 0.001315019 0.003188543 0.000267250 3 6 0.000544465 0.005578273 0.006431721 4 6 0.000544465 0.005578273 -0.006431721 5 6 0.001315019 0.003188543 -0.000267250 6 6 -0.005350384 0.001846864 0.005011556 7 1 0.000341404 0.000584477 -0.000319495 8 1 0.000210122 0.000657077 -0.000159321 9 1 0.000210122 0.000657077 0.000159321 10 1 0.002734376 -0.002280262 0.000841879 11 1 0.000341404 0.000584477 0.000319495 12 1 0.002734376 -0.002280262 -0.000841879 13 1 0.003549686 -0.004367985 -0.000769500 14 1 -0.003344687 -0.005206988 -0.000243854 15 1 -0.003344687 -0.005206988 0.000243854 16 1 0.003549686 -0.004367985 0.000769500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431721 RMS 0.003075297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005604793 RMS 0.001645888 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01481 0.00678 0.01528 0.02352 0.02413 Eigenvalues --- 0.02452 0.03773 0.04439 0.05498 0.05683 Eigenvalues --- 0.05989 0.06372 0.06690 0.06742 0.06955 Eigenvalues --- 0.07472 0.07907 0.07989 0.08249 0.08805 Eigenvalues --- 0.08825 0.09695 0.11744 0.15023 0.15070 Eigenvalues --- 0.15915 0.19335 0.22142 0.36434 0.36434 Eigenvalues --- 0.36684 0.36698 0.36702 0.36717 0.36737 Eigenvalues --- 0.36737 0.36737 0.36790 0.43709 0.43756 Eigenvalues --- 0.46375 0.488251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 A25 A1 D26 1 0.60929 -0.60514 -0.12031 -0.12003 -0.11715 D30 A12 A16 A19 A10 1 0.11709 -0.11538 0.11521 -0.11519 0.11476 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02035 -0.02035 -0.01066 -0.01481 2 R2 -0.60929 0.60929 -0.00001 0.00678 3 R3 0.00169 -0.00169 -0.00001 0.01528 4 R4 0.00123 -0.00123 0.00244 0.02352 5 R5 -0.02050 0.02050 -0.00038 0.02413 6 R6 -0.00002 0.00002 0.00003 0.02452 7 R7 0.60514 -0.60514 -0.00019 0.03773 8 R8 -0.00174 0.00174 -0.00001 0.04439 9 R9 -0.00129 0.00129 -0.00133 0.05498 10 R10 -0.02067 0.02067 0.00001 0.05683 11 R11 -0.00129 0.00129 0.00096 0.05989 12 R12 -0.00174 0.00174 0.00000 0.06372 13 R13 0.02055 -0.02055 -0.00036 0.06690 14 R14 -0.00002 0.00002 0.00001 0.06742 15 R15 0.00123 -0.00123 0.00000 0.06955 16 R16 0.00169 -0.00169 0.00051 0.07472 17 A1 0.12003 -0.12003 -0.00091 0.07907 18 A2 0.02512 -0.02512 -0.00002 0.07989 19 A3 -0.04002 0.04002 -0.00001 0.08249 20 A4 -0.05424 0.05424 0.00000 0.08805 21 A5 0.00194 -0.00194 0.00225 0.08825 22 A6 -0.02770 0.02770 0.00081 0.09695 23 A7 -0.00219 0.00219 0.00017 0.11744 24 A8 0.00618 -0.00618 0.00000 0.15023 25 A9 -0.00444 0.00444 0.00131 0.15070 26 A10 -0.11476 0.11476 0.00000 0.15915 27 A11 0.04628 -0.04628 0.00000 0.19335 28 A12 0.11538 -0.11538 0.00003 0.22142 29 A13 0.03838 -0.03838 0.00000 0.36434 30 A14 -0.02956 0.02956 0.00003 0.36434 31 A15 -0.11287 0.11287 0.00053 0.36684 32 A16 -0.11521 0.11521 0.00000 0.36698 33 A17 -0.02899 0.02899 0.00000 0.36702 34 A18 0.03848 -0.03848 0.00073 0.36717 35 A19 0.11519 -0.11519 0.00001 0.36737 36 A20 0.04515 -0.04515 0.00000 0.36737 37 A21 -0.11158 0.11158 0.00000 0.36737 38 A22 -0.00216 0.00216 0.00234 0.36790 39 A23 -0.00455 0.00455 -0.00001 0.43709 40 A24 0.00626 -0.00626 -0.00232 0.43756 41 A25 0.12031 -0.12031 0.00000 0.46375 42 A26 0.00165 -0.00165 0.00139 0.48825 43 A27 -0.05415 0.05415 0.000001000.00000 44 A28 -0.03988 0.03988 0.000001000.00000 45 A29 0.02491 -0.02491 0.000001000.00000 46 A30 -0.02767 0.02767 0.000001000.00000 47 D1 0.05531 -0.05531 0.000001000.00000 48 D2 0.05753 -0.05753 0.000001000.00000 49 D3 0.08204 -0.08204 0.000001000.00000 50 D4 0.08426 -0.08426 0.000001000.00000 51 D5 -0.00682 0.00682 0.000001000.00000 52 D6 -0.00460 0.00460 0.000001000.00000 53 D7 -0.00058 0.00058 0.000001000.00000 54 D8 0.01582 -0.01582 0.000001000.00000 55 D9 0.05262 -0.05262 0.000001000.00000 56 D10 -0.05385 0.05385 0.000001000.00000 57 D11 -0.03746 0.03746 0.000001000.00000 58 D12 -0.00066 0.00066 0.000001000.00000 59 D13 -0.01709 0.01709 0.000001000.00000 60 D14 -0.00069 0.00069 0.000001000.00000 61 D15 0.03610 -0.03610 0.000001000.00000 62 D16 0.06383 -0.06383 0.000001000.00000 63 D17 0.07213 -0.07213 0.000001000.00000 64 D18 0.00149 -0.00149 0.000001000.00000 65 D19 0.06375 -0.06375 0.000001000.00000 66 D20 0.07205 -0.07205 0.000001000.00000 67 D21 0.00141 -0.00141 0.000001000.00000 68 D22 -0.00060 0.00060 0.000001000.00000 69 D23 0.09472 -0.09472 0.000001000.00000 70 D24 -0.02166 0.02166 0.000001000.00000 71 D25 0.02183 -0.02183 0.000001000.00000 72 D26 0.11715 -0.11715 0.000001000.00000 73 D27 0.00077 -0.00077 0.000001000.00000 74 D28 -0.09603 0.09603 0.000001000.00000 75 D29 -0.00071 0.00071 0.000001000.00000 76 D30 -0.11709 0.11709 0.000001000.00000 77 D31 -0.06330 0.06330 0.000001000.00000 78 D32 -0.06325 0.06325 0.000001000.00000 79 D33 -0.00132 0.00132 0.000001000.00000 80 D34 -0.00127 0.00127 0.000001000.00000 81 D35 -0.07229 0.07229 0.000001000.00000 82 D36 -0.07223 0.07223 0.000001000.00000 83 D37 -0.05503 0.05503 0.000001000.00000 84 D38 0.00698 -0.00698 0.000001000.00000 85 D39 -0.08196 0.08196 0.000001000.00000 86 D40 -0.05726 0.05726 0.000001000.00000 87 D41 0.00475 -0.00475 0.000001000.00000 88 D42 -0.08419 0.08419 0.000001000.00000 RFO step: Lambda0=5.575874507D-03 Lambda=-4.28483736D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.03804640 RMS(Int)= 0.00057328 Iteration 2 RMS(Cart)= 0.00084098 RMS(Int)= 0.00021361 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021361 ClnCor: largest displacement from symmetrization is 5.49D-04 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62754 -0.00153 0.00000 -0.01302 -0.01302 2.61452 R2 4.02716 -0.00560 0.00000 0.20024 0.20019 4.22735 R3 2.02939 0.00048 0.00000 -0.00061 -0.00061 2.02878 R4 2.02270 0.00333 0.00000 0.00166 0.00183 2.02454 R5 2.59468 0.00379 0.00000 0.01227 0.01226 2.60694 R6 2.03403 0.00008 0.00000 -0.00002 -0.00002 2.03402 R7 4.06142 0.00496 0.00000 -0.19880 -0.19880 3.86262 R8 2.02955 -0.00076 0.00000 0.00065 0.00065 2.03020 R9 2.02969 -0.00048 0.00000 0.00063 0.00063 2.03033 R10 2.59468 0.00379 0.00000 0.01233 0.01226 2.60694 R11 2.02969 -0.00048 0.00000 0.00063 0.00063 2.03033 R12 2.02955 -0.00076 0.00000 0.00065 0.00065 2.03020 R13 2.62754 -0.00153 0.00000 -0.01308 -0.01302 2.61452 R14 2.03403 0.00008 0.00000 -0.00002 -0.00002 2.03402 R15 2.02270 0.00333 0.00000 0.00166 0.00183 2.02454 R16 2.02939 0.00048 0.00000 -0.00061 -0.00061 2.02878 A1 1.80312 0.00140 0.00000 -0.03769 -0.03762 1.76549 A2 2.07255 0.00046 0.00000 -0.00203 -0.00216 2.07038 A3 2.07928 -0.00071 0.00000 0.01146 0.01073 2.09000 A4 1.77261 -0.00107 0.00000 0.01407 0.01396 1.78656 A5 1.62651 -0.00075 0.00000 -0.01220 -0.01209 1.61442 A6 1.99298 0.00041 0.00000 0.01154 0.01156 2.00454 A7 2.12553 -0.00001 0.00000 -0.00004 -0.00003 2.12550 A8 2.04878 -0.00091 0.00000 -0.00108 -0.00107 2.04771 A9 2.05033 0.00089 0.00000 0.00090 0.00088 2.05121 A10 1.79933 -0.00115 0.00000 0.03841 0.03862 1.83795 A11 2.06547 0.00206 0.00000 -0.00760 -0.00781 2.05766 A12 2.04498 0.00252 0.00000 -0.02662 -0.02720 2.01778 A13 1.76223 0.00007 0.00000 -0.01116 -0.01102 1.75120 A14 1.58477 -0.00073 0.00000 0.01406 0.01452 1.59930 A15 2.06443 -0.00383 0.00000 0.01435 0.01411 2.07854 A16 1.79933 -0.00115 0.00000 0.03855 0.03862 1.83795 A17 1.58477 -0.00073 0.00000 0.01389 0.01452 1.59930 A18 1.76223 0.00007 0.00000 -0.01120 -0.01102 1.75120 A19 2.04498 0.00252 0.00000 -0.02656 -0.02720 2.01778 A20 2.06547 0.00206 0.00000 -0.00726 -0.00781 2.05766 A21 2.06443 -0.00383 0.00000 0.01396 0.01411 2.07854 A22 2.12553 -0.00001 0.00000 -0.00005 -0.00003 2.12550 A23 2.05033 0.00089 0.00000 0.00093 0.00088 2.05121 A24 2.04878 -0.00091 0.00000 -0.00111 -0.00107 2.04771 A25 1.80312 0.00140 0.00000 -0.03777 -0.03762 1.76549 A26 1.62651 -0.00075 0.00000 -0.01212 -0.01209 1.61442 A27 1.77261 -0.00107 0.00000 0.01405 0.01396 1.78656 A28 2.07928 -0.00071 0.00000 0.01142 0.01073 2.09000 A29 2.07255 0.00046 0.00000 -0.00198 -0.00216 2.07038 A30 1.99298 0.00041 0.00000 0.01153 0.01156 2.00454 D1 1.13683 0.00040 0.00000 -0.02003 -0.02019 1.11664 D2 -1.63459 0.00033 0.00000 -0.01952 -0.01969 -1.65428 D3 3.08096 0.00024 0.00000 -0.02933 -0.02931 3.05166 D4 0.30954 0.00018 0.00000 -0.02882 -0.02880 0.28074 D5 -0.63265 0.00069 0.00000 0.01376 0.01385 -0.61880 D6 2.87911 0.00062 0.00000 0.01427 0.01436 2.89346 D7 0.00000 0.00000 0.00000 0.00013 0.00000 0.00000 D8 -2.11094 0.00068 0.00000 -0.00028 -0.00067 -2.11161 D9 2.15662 0.00062 0.00000 -0.01136 -0.01169 2.14492 D10 -2.15662 -0.00062 0.00000 0.01164 0.01169 -2.14492 D11 2.01562 0.00006 0.00000 0.01123 0.01103 2.02665 D12 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D13 2.11094 -0.00068 0.00000 0.00057 0.00067 2.11161 D14 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D15 -2.01562 -0.00006 0.00000 -0.01092 -0.01103 -2.02665 D16 -1.13492 0.00089 0.00000 -0.01854 -0.01831 -1.15322 D17 -3.06053 0.00065 0.00000 -0.02691 -0.02681 -3.08733 D18 0.57180 0.00017 0.00000 0.01084 0.01047 0.58227 D19 1.63619 0.00059 0.00000 -0.01945 -0.01920 1.61699 D20 -0.28942 0.00035 0.00000 -0.02782 -0.02770 -0.31712 D21 -2.94027 -0.00013 0.00000 0.00993 0.00957 -2.93070 D22 0.00000 0.00000 0.00000 0.00015 0.00000 0.00000 D23 2.06247 0.00225 0.00000 -0.01819 -0.01803 2.04444 D24 -2.14309 -0.00184 0.00000 -0.00207 -0.00169 -2.14478 D25 2.14309 0.00184 0.00000 0.00196 0.00169 2.14478 D26 -2.07762 0.00409 0.00000 -0.01638 -0.01634 -2.09397 D27 0.00000 0.00000 0.00000 -0.00026 0.00000 0.00000 D28 -2.06247 -0.00225 0.00000 0.01853 0.01803 -2.04444 D29 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D30 2.07762 -0.00409 0.00000 0.01631 0.01634 2.09397 D31 1.13492 -0.00089 0.00000 0.01841 0.01831 1.15322 D32 -1.63619 -0.00059 0.00000 0.01933 0.01920 -1.61699 D33 -0.57180 -0.00017 0.00000 -0.01086 -0.01047 -0.58227 D34 2.94027 0.00013 0.00000 -0.00995 -0.00957 2.93070 D35 3.06053 -0.00065 0.00000 0.02698 0.02681 3.08733 D36 0.28942 -0.00035 0.00000 0.02789 0.02770 0.31712 D37 -1.13683 -0.00040 0.00000 0.01998 0.02019 -1.11664 D38 0.63265 -0.00069 0.00000 -0.01377 -0.01385 0.61880 D39 -3.08096 -0.00024 0.00000 0.02934 0.02931 -3.05166 D40 1.63459 -0.00033 0.00000 0.01948 0.01969 1.65428 D41 -2.87911 -0.00062 0.00000 -0.01428 -0.01436 -2.89346 D42 -0.30954 -0.00018 0.00000 0.02883 0.02880 -0.28074 Item Value Threshold Converged? Maximum Force 0.005605 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.127671 0.001800 NO RMS Displacement 0.038057 0.001200 NO Predicted change in Energy= 9.409142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704452 0.992322 1.118508 2 6 0 -0.373536 0.167403 1.386180 3 6 0 -0.378284 -1.163188 1.022005 4 6 0 -0.378284 -1.163188 -1.022005 5 6 0 -0.373536 0.167403 -1.386180 6 6 0 0.704452 0.992322 -1.118508 7 1 0 0.621633 2.037737 1.348361 8 1 0 -1.325359 0.638952 1.560004 9 1 0 -1.325359 0.638952 -1.560004 10 1 0 1.699687 0.598505 -1.165234 11 1 0 0.621633 2.037737 -1.348361 12 1 0 1.699687 0.598505 1.165234 13 1 0 -1.267850 -1.733896 1.214774 14 1 0 0.575701 -1.656462 1.052620 15 1 0 0.575701 -1.656462 -1.052620 16 1 0 -1.267850 -1.733896 -1.214774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383545 0.000000 3 C 2.414094 1.379535 0.000000 4 C 3.224955 2.751335 2.044010 0.000000 5 C 2.848861 2.772359 2.751335 1.379535 0.000000 6 C 2.237016 2.848861 3.224955 2.414094 1.383545 7 H 1.073585 2.118948 3.369312 4.106627 3.459223 8 H 2.107112 1.076355 2.105731 3.288074 3.131824 9 H 3.379265 3.131824 3.288074 2.105731 1.076355 10 H 2.522114 3.315692 3.493642 2.728010 2.129066 11 H 2.680522 3.459223 4.106627 3.369312 2.118948 12 H 1.071339 2.129066 2.728010 3.493642 3.315692 13 H 3.366230 2.108107 1.074335 2.473907 3.343605 14 H 2.652729 2.082977 1.074404 2.336124 3.189871 15 H 3.427306 3.189871 2.336124 1.074404 2.082977 16 H 4.094685 3.343605 2.473907 1.074335 2.108107 6 7 8 9 10 6 C 0.000000 7 H 2.680522 0.000000 8 H 3.379265 2.406693 0.000000 9 H 2.107112 3.769080 3.120008 0.000000 10 H 1.071339 3.090590 4.071788 3.050964 0.000000 11 H 1.073585 2.696722 3.769080 2.406693 1.807519 12 H 2.522114 1.807519 3.050964 4.071788 2.330467 13 H 4.094685 4.220569 2.398520 3.651453 4.462153 14 H 3.427306 3.706302 3.023308 3.963428 3.356650 15 H 2.652729 4.406124 3.963428 3.023308 2.522083 16 H 3.366230 4.936094 3.651453 2.398520 3.774762 11 12 13 14 15 11 H 0.000000 12 H 3.090590 0.000000 13 H 4.936094 3.774762 0.000000 14 H 4.406124 2.522083 1.852288 0.000000 15 H 3.706302 3.356650 2.923312 2.105241 0.000000 16 H 4.220569 4.462153 2.429549 2.923312 1.852288 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365160 -1.165409 1.118508 2 6 0 0.365160 0.191996 1.386180 3 6 0 -0.688648 1.004390 1.022005 4 6 0 -0.688648 1.004390 -1.022005 5 6 0 0.365160 0.191996 -1.386180 6 6 0 0.365160 -1.165409 -1.118508 7 1 0 1.245711 -1.734955 1.348361 8 1 0 1.318081 0.661321 1.560004 9 1 0 1.318081 0.661321 -1.560004 10 1 0 -0.552413 -1.716450 -1.165234 11 1 0 1.245711 -1.734955 -1.348361 12 1 0 -0.552413 -1.716450 1.165234 13 1 0 -0.601274 2.057671 1.214774 14 1 0 -1.660136 0.546550 1.052620 15 1 0 -1.660136 0.546550 -1.052620 16 1 0 -0.601274 2.057671 -1.214774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5520611 3.7553273 2.3850688 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0696014727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.18D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974276 0.000000 0.000000 -0.225360 Ang= -26.05 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601293887 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016142348 -0.007159977 0.014986050 2 6 0.011474070 0.026297353 0.000439273 3 6 0.000966990 -0.006074480 -0.013344272 4 6 0.000966990 -0.006074480 0.013344272 5 6 0.011474070 0.026297353 -0.000439273 6 6 -0.016142348 -0.007159977 -0.014986050 7 1 0.001055649 0.001197546 -0.002715405 8 1 0.000120332 0.000700102 -0.000119708 9 1 0.000120332 0.000700102 0.000119708 10 1 0.001873364 -0.001725607 0.005428362 11 1 0.001055649 0.001197546 0.002715405 12 1 0.001873364 -0.001725607 -0.005428362 13 1 0.005178229 -0.005397605 0.002493380 14 1 -0.004526286 -0.007837332 0.004837257 15 1 -0.004526286 -0.007837332 -0.004837257 16 1 0.005178229 -0.005397605 -0.002493380 ------------------------------------------------------------------- Cartesian Forces: Max 0.026297353 RMS 0.008635187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019859681 RMS 0.004325715 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07102 0.00677 0.01527 0.02412 0.02452 Eigenvalues --- 0.03732 0.04438 0.04828 0.05658 0.05707 Eigenvalues --- 0.06267 0.06363 0.06702 0.06759 0.06956 Eigenvalues --- 0.07554 0.07839 0.07937 0.08320 0.08826 Eigenvalues --- 0.08843 0.09668 0.11782 0.15020 0.15067 Eigenvalues --- 0.15925 0.19368 0.22113 0.36434 0.36434 Eigenvalues --- 0.36685 0.36698 0.36702 0.36718 0.36737 Eigenvalues --- 0.36737 0.36737 0.36783 0.43739 0.45604 Eigenvalues --- 0.46384 0.488431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.59175 -0.55366 -0.12742 -0.12742 0.12588 R10 D5 D38 D17 D35 1 0.12588 0.10802 -0.10802 -0.10599 0.10599 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01956 -0.12742 0.01566 -0.07102 2 R2 -0.58431 0.59175 0.00000 0.00677 3 R3 0.00147 -0.00310 0.00000 0.01527 4 R4 0.00102 -0.00555 -0.00002 0.02412 5 R5 -0.00251 0.12588 0.00000 0.02452 6 R6 -0.00013 0.00026 0.00172 0.03732 7 R7 0.55752 -0.55366 0.00000 0.04438 8 R8 -0.00178 0.00287 0.00761 0.04828 9 R9 -0.00135 0.00507 -0.00671 0.05658 10 R10 -0.03788 0.12588 0.00000 0.05707 11 R11 -0.00135 0.00507 -0.00893 0.06267 12 R12 -0.00178 0.00287 0.00000 0.06363 13 R13 0.02053 -0.12742 0.00451 0.06702 14 R14 -0.00013 0.00026 0.00000 0.06759 15 R15 0.00102 -0.00555 0.00000 0.06956 16 R16 0.00147 -0.00310 0.00388 0.07554 17 A1 0.10465 -0.10236 -0.00135 0.07839 18 A2 -0.09141 0.02775 0.00000 0.07937 19 A3 -0.06046 0.04228 0.00000 0.08320 20 A4 -0.04928 0.01113 0.00198 0.08826 21 A5 0.04181 -0.08971 0.00000 0.08843 22 A6 0.10452 0.02320 0.00085 0.09668 23 A7 -0.03624 0.00025 0.00115 0.11782 24 A8 0.01977 0.00403 0.00000 0.15020 25 A9 0.01698 -0.00305 0.00357 0.15067 26 A10 -0.08508 0.10033 0.00000 0.15925 27 A11 0.04685 -0.02885 0.00000 0.19368 28 A12 0.10836 -0.04614 0.00153 0.22113 29 A13 0.02499 -0.00055 0.00000 0.36434 30 A14 -0.03916 0.10146 0.00018 0.36434 31 A15 -0.10791 -0.03094 0.00063 0.36685 32 A16 -0.13978 0.10033 0.00000 0.36698 33 A17 -0.01332 0.10146 0.00000 0.36702 34 A18 0.03907 -0.00055 0.00057 0.36718 35 A19 0.12456 -0.04614 -0.00009 0.36737 36 A20 0.03529 -0.02885 0.00000 0.36737 37 A21 -0.10362 -0.03094 0.00000 0.36737 38 A22 0.04117 0.00025 0.00330 0.36783 39 A23 -0.03145 -0.00305 0.00000 0.43739 40 A24 -0.01111 0.00403 -0.03274 0.45604 41 A25 0.11289 -0.10236 0.00000 0.46384 42 A26 0.00597 -0.08971 0.00861 0.48843 43 A27 -0.02328 0.01113 0.000001000.00000 44 A28 -0.14878 0.04228 0.000001000.00000 45 A29 -0.00952 0.02775 0.000001000.00000 46 A30 0.10662 0.02320 0.000001000.00000 47 D1 0.09725 -0.04882 0.000001000.00000 48 D2 0.09159 -0.05196 0.000001000.00000 49 D3 0.06811 -0.09116 0.000001000.00000 50 D4 0.06245 -0.09430 0.000001000.00000 51 D5 0.00131 0.10802 0.000001000.00000 52 D6 -0.00435 0.10489 0.000001000.00000 53 D7 -0.10157 0.00000 0.000001000.00000 54 D8 0.03151 -0.00337 0.000001000.00000 55 D9 -0.07685 -0.00531 0.000001000.00000 56 D10 -0.02396 0.00531 0.000001000.00000 57 D11 0.10912 0.00195 0.000001000.00000 58 D12 0.00075 0.00000 0.000001000.00000 59 D13 -0.13560 0.00337 0.000001000.00000 60 D14 -0.00252 0.00000 0.000001000.00000 61 D15 -0.11089 -0.00195 0.000001000.00000 62 D16 0.05871 -0.05366 0.000001000.00000 63 D17 0.06174 -0.10599 0.000001000.00000 64 D18 0.00657 0.10138 0.000001000.00000 65 D19 0.06492 -0.04909 0.000001000.00000 66 D20 0.06795 -0.10141 0.000001000.00000 67 D21 0.01278 0.10595 0.000001000.00000 68 D22 -0.02063 0.00000 0.000001000.00000 69 D23 0.08191 0.00148 0.000001000.00000 70 D24 -0.02201 -0.00730 0.000001000.00000 71 D25 0.00890 0.00730 0.000001000.00000 72 D26 0.11143 0.00878 0.000001000.00000 73 D27 0.00751 0.00000 0.000001000.00000 74 D28 -0.10724 -0.00148 0.000001000.00000 75 D29 -0.00470 0.00000 0.000001000.00000 76 D30 -0.10863 -0.00878 0.000001000.00000 77 D31 -0.04917 0.05366 0.000001000.00000 78 D32 -0.04193 0.04909 0.000001000.00000 79 D33 -0.00386 -0.10138 0.000001000.00000 80 D34 0.00339 -0.10595 0.000001000.00000 81 D35 -0.07721 0.10599 0.000001000.00000 82 D36 -0.06996 0.10141 0.000001000.00000 83 D37 -0.01863 0.04882 0.000001000.00000 84 D38 0.01369 -0.10802 0.000001000.00000 85 D39 -0.06081 0.09116 0.000001000.00000 86 D40 -0.03000 0.05196 0.000001000.00000 87 D41 0.00232 -0.10489 0.000001000.00000 88 D42 -0.07218 0.09430 0.000001000.00000 RFO step: Lambda0=3.300207540D-03 Lambda=-6.14420219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04209513 RMS(Int)= 0.00066801 Iteration 2 RMS(Cart)= 0.00090440 RMS(Int)= 0.00023152 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00023152 ClnCor: largest displacement from symmetrization is 1.54D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61452 -0.01573 0.00000 -0.00535 -0.00532 2.60920 R2 4.22735 0.00246 0.00000 -0.17512 -0.17498 4.05237 R3 2.02878 0.00050 0.00000 0.00070 0.00070 2.02948 R4 2.02454 0.00214 0.00000 0.00543 0.00543 2.02997 R5 2.60694 0.01986 0.00000 0.00441 0.00437 2.61132 R6 2.03402 0.00018 0.00000 -0.00004 -0.00004 2.03397 R7 3.86262 -0.00131 0.00000 0.16350 0.16336 4.02598 R8 2.03020 -0.00097 0.00000 -0.00085 -0.00085 2.02935 R9 2.03033 -0.00028 0.00000 -0.00036 -0.00036 2.02997 R10 2.60694 0.01986 0.00000 0.00441 0.00437 2.61132 R11 2.03033 -0.00028 0.00000 -0.00036 -0.00036 2.02997 R12 2.03020 -0.00097 0.00000 -0.00085 -0.00085 2.02935 R13 2.61452 -0.01573 0.00000 -0.00535 -0.00532 2.60920 R14 2.03402 0.00018 0.00000 -0.00004 -0.00004 2.03397 R15 2.02454 0.00214 0.00000 0.00543 0.00543 2.02997 R16 2.02878 0.00050 0.00000 0.00070 0.00070 2.02948 A1 1.76549 0.00105 0.00000 0.03690 0.03705 1.80254 A2 2.07038 0.00167 0.00000 0.01590 0.01603 2.08642 A3 2.09000 0.00018 0.00000 -0.01325 -0.01304 2.07696 A4 1.78656 -0.00265 0.00000 -0.02324 -0.02365 1.76291 A5 1.61442 -0.00307 0.00000 -0.01864 -0.01861 1.59581 A6 2.00454 0.00040 0.00000 -0.00207 -0.00241 2.00213 A7 2.12550 0.00045 0.00000 -0.00193 -0.00197 2.12353 A8 2.04771 -0.00133 0.00000 0.00121 0.00122 2.04893 A9 2.05121 0.00096 0.00000 -0.00050 -0.00049 2.05072 A10 1.83795 -0.00147 0.00000 -0.03057 -0.03040 1.80755 A11 2.05766 0.00128 0.00000 0.02952 0.02948 2.08714 A12 2.01778 0.00259 0.00000 0.05239 0.05225 2.07003 A13 1.75120 0.00194 0.00000 0.01018 0.01062 1.76182 A14 1.59930 0.00236 0.00000 -0.00716 -0.00633 1.59296 A15 2.07854 -0.00559 0.00000 -0.07066 -0.07088 2.00766 A16 1.83795 -0.00147 0.00000 -0.03057 -0.03040 1.80755 A17 1.59930 0.00236 0.00000 -0.00716 -0.00633 1.59296 A18 1.75120 0.00194 0.00000 0.01018 0.01062 1.76182 A19 2.01778 0.00259 0.00000 0.05239 0.05225 2.07003 A20 2.05766 0.00128 0.00000 0.02952 0.02948 2.08714 A21 2.07854 -0.00559 0.00000 -0.07066 -0.07088 2.00766 A22 2.12550 0.00045 0.00000 -0.00193 -0.00197 2.12353 A23 2.05121 0.00096 0.00000 -0.00050 -0.00049 2.05072 A24 2.04771 -0.00133 0.00000 0.00121 0.00122 2.04893 A25 1.76549 0.00105 0.00000 0.03690 0.03705 1.80254 A26 1.61442 -0.00307 0.00000 -0.01864 -0.01861 1.59581 A27 1.78656 -0.00265 0.00000 -0.02324 -0.02365 1.76291 A28 2.09000 0.00018 0.00000 -0.01325 -0.01304 2.07696 A29 2.07038 0.00167 0.00000 0.01590 0.01603 2.08642 A30 2.00454 0.00040 0.00000 -0.00207 -0.00241 2.00213 D1 1.11664 0.00083 0.00000 0.01135 0.01108 1.12772 D2 -1.65428 0.00042 0.00000 0.01512 0.01487 -1.63941 D3 3.05166 -0.00099 0.00000 0.01413 0.01431 3.06597 D4 0.28074 -0.00141 0.00000 0.01790 0.01810 0.29885 D5 -0.61880 0.00378 0.00000 0.01483 0.01483 -0.60397 D6 2.89346 0.00337 0.00000 0.01860 0.01862 2.91209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11161 0.00042 0.00000 0.01221 0.01235 -2.09926 D9 2.14492 0.00123 0.00000 0.02293 0.02269 2.16762 D10 -2.14492 -0.00123 0.00000 -0.02293 -0.02269 -2.16762 D11 2.02665 -0.00082 0.00000 -0.01072 -0.01034 2.01631 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11161 -0.00042 0.00000 -0.01221 -0.01235 2.09926 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02665 0.00082 0.00000 0.01072 0.01034 -2.01631 D16 -1.15322 0.00046 0.00000 0.02277 0.02298 -1.13024 D17 -3.08733 -0.00158 0.00000 0.01611 0.01634 -3.07099 D18 0.58227 0.00336 0.00000 0.01689 0.01648 0.59875 D19 1.61699 0.00041 0.00000 0.01933 0.01953 1.63652 D20 -0.31712 -0.00163 0.00000 0.01267 0.01289 -0.30423 D21 -2.93070 0.00331 0.00000 0.01346 0.01303 -2.91767 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.04444 0.00323 0.00000 0.04749 0.04761 2.09204 D24 -2.14478 -0.00170 0.00000 -0.02521 -0.02516 -2.16994 D25 2.14478 0.00170 0.00000 0.02521 0.02516 2.16994 D26 -2.09397 0.00493 0.00000 0.07270 0.07276 -2.02120 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.04444 -0.00323 0.00000 -0.04749 -0.04761 -2.09204 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09397 -0.00493 0.00000 -0.07270 -0.07276 2.02120 D31 1.15322 -0.00046 0.00000 -0.02277 -0.02298 1.13024 D32 -1.61699 -0.00041 0.00000 -0.01933 -0.01953 -1.63652 D33 -0.58227 -0.00336 0.00000 -0.01689 -0.01648 -0.59875 D34 2.93070 -0.00331 0.00000 -0.01346 -0.01303 2.91767 D35 3.08733 0.00158 0.00000 -0.01611 -0.01634 3.07099 D36 0.31712 0.00163 0.00000 -0.01267 -0.01289 0.30423 D37 -1.11664 -0.00083 0.00000 -0.01135 -0.01108 -1.12772 D38 0.61880 -0.00378 0.00000 -0.01483 -0.01483 0.60397 D39 -3.05166 0.00099 0.00000 -0.01413 -0.01431 -3.06597 D40 1.65428 -0.00042 0.00000 -0.01512 -0.01487 1.63941 D41 -2.89346 -0.00337 0.00000 -0.01860 -0.01862 -2.91209 D42 -0.28074 0.00141 0.00000 -0.01790 -0.01810 -0.29885 Item Value Threshold Converged? Maximum Force 0.019860 0.000450 NO RMS Force 0.004326 0.000300 NO Maximum Displacement 0.134348 0.001800 NO RMS Displacement 0.042158 0.001200 NO Predicted change in Energy=-1.540244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693735 1.002748 1.072212 2 6 0 -0.370961 0.182829 1.389335 3 6 0 -0.373862 -1.160471 1.065228 4 6 0 -0.373862 -1.160471 -1.065228 5 6 0 -0.370961 0.182829 -1.389335 6 6 0 0.693735 1.002748 -1.072212 7 1 0 0.631133 2.055083 1.277267 8 1 0 -1.322626 0.653272 1.566847 9 1 0 -1.322626 0.653272 -1.566847 10 1 0 1.688561 0.598355 -1.099078 11 1 0 0.631133 2.055083 -1.277267 12 1 0 1.688561 0.598355 1.099078 13 1 0 -1.245848 -1.753177 1.269125 14 1 0 0.556312 -1.697266 1.089036 15 1 0 0.556312 -1.697266 -1.089036 16 1 0 -1.245848 -1.753177 -1.269125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380729 0.000000 3 C 2.412328 1.381849 0.000000 4 C 3.223030 2.798096 2.130456 0.000000 5 C 2.804470 2.778669 2.798096 1.381849 0.000000 6 C 2.144423 2.804470 3.223030 2.412328 1.380729 7 H 1.073954 2.126520 3.375613 4.103302 3.408855 8 H 2.105353 1.076333 2.107471 3.334311 3.141018 9 H 3.339532 3.141018 3.334311 2.107471 1.076333 10 H 2.422336 3.256761 3.468613 2.710757 2.120977 11 H 2.575146 3.408855 4.103302 3.375613 2.126520 12 H 1.074213 2.120977 2.710757 3.468613 3.256761 13 H 3.375778 2.127908 1.073887 2.561419 3.403080 14 H 2.703561 2.117728 1.074216 2.407120 3.246061 15 H 3.461206 3.246061 2.407120 1.074216 2.117728 16 H 4.103530 3.403080 2.561419 1.073887 2.127908 6 7 8 9 10 6 C 0.000000 7 H 2.575146 0.000000 8 H 3.339532 2.422005 0.000000 9 H 2.105353 3.724411 3.133694 0.000000 10 H 1.074213 2.981146 4.022117 3.047798 0.000000 11 H 1.073954 2.554534 3.724411 2.422005 1.808857 12 H 2.422336 1.808857 3.047798 4.022117 2.198157 13 H 4.103530 4.245700 2.426010 3.720165 4.443967 14 H 3.461206 3.757813 3.046923 4.013620 3.367448 15 H 2.703561 4.436791 4.013620 3.046923 2.559681 16 H 3.375778 4.950759 3.720165 2.426010 3.764222 11 12 13 14 15 11 H 0.000000 12 H 2.981146 0.000000 13 H 4.950759 3.764222 0.000000 14 H 4.436791 2.559681 1.811998 0.000000 15 H 3.757813 3.367448 2.968472 2.178072 0.000000 16 H 4.245700 4.443967 2.538251 2.968472 1.811998 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370982 -1.161241 1.072212 2 6 0 0.370982 0.182576 1.389335 3 6 0 -0.691535 1.004477 1.065228 4 6 0 -0.691535 1.004477 -1.065228 5 6 0 0.370982 0.182576 -1.389335 6 6 0 0.370982 -1.161241 -1.072212 7 1 0 1.242936 -1.753716 1.277267 8 1 0 1.324360 0.649537 1.566847 9 1 0 1.324360 0.649537 -1.566847 10 1 0 -0.556400 -1.702698 -1.099078 11 1 0 1.242936 -1.753716 -1.277267 12 1 0 -0.556400 -1.702698 1.099078 13 1 0 -0.629097 2.056979 1.269125 14 1 0 -1.684371 0.595028 1.089036 15 1 0 -1.684371 0.595028 -1.089036 16 1 0 -0.629097 2.056979 -1.269125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373524 3.7647539 2.3831817 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9312058253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.29D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000442 Ang= 0.05 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") ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602792730 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000573663 -0.000012377 0.001233573 2 6 0.000425921 0.001229948 0.000078524 3 6 0.000113291 -0.000140786 -0.001245089 4 6 0.000113291 -0.000140786 0.001245089 5 6 0.000425921 0.001229948 -0.000078524 6 6 -0.000573663 -0.000012377 -0.001233573 7 1 0.000177495 0.000027701 -0.000045590 8 1 -0.000085589 -0.000080551 -0.000008200 9 1 -0.000085589 -0.000080551 0.000008200 10 1 -0.000055912 -0.000115101 0.000333824 11 1 0.000177495 0.000027701 0.000045590 12 1 -0.000055912 -0.000115101 -0.000333824 13 1 0.000384222 -0.000341723 0.000356000 14 1 -0.000385765 -0.000567110 0.000673676 15 1 -0.000385765 -0.000567110 -0.000673676 16 1 0.000384222 -0.000341723 -0.000356000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245089 RMS 0.000525422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090325 RMS 0.000256059 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07052 0.00676 0.01523 0.02418 0.02455 Eigenvalues --- 0.03395 0.04417 0.04662 0.05559 0.05610 Eigenvalues --- 0.06219 0.06397 0.06552 0.06675 0.06905 Eigenvalues --- 0.07376 0.07819 0.07990 0.08321 0.08746 Eigenvalues --- 0.08818 0.09710 0.11756 0.15000 0.15076 Eigenvalues --- 0.15972 0.19318 0.22041 0.36434 0.36434 Eigenvalues --- 0.36682 0.36698 0.36702 0.36720 0.36737 Eigenvalues --- 0.36737 0.36737 0.36786 0.43672 0.45254 Eigenvalues --- 0.46379 0.488121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R5 1 0.58524 -0.55134 -0.12711 -0.12711 0.12555 R10 D21 D34 D18 D33 1 0.12555 0.11322 -0.11322 0.11077 -0.11077 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02094 -0.12711 0.00122 -0.07052 2 R2 -0.63293 0.58524 0.00000 0.00676 3 R3 0.00177 -0.00300 0.00000 0.01523 4 R4 0.00130 -0.00558 -0.00002 0.02418 5 R5 -0.02093 0.12555 0.00000 0.02455 6 R6 -0.00001 0.00034 -0.00001 0.03395 7 R7 0.63082 -0.55134 0.00000 0.04417 8 R8 -0.00180 0.00254 0.00086 0.04662 9 R9 -0.00132 0.00464 0.00000 0.05559 10 R10 -0.02106 0.12555 -0.00050 0.05610 11 R11 -0.00132 0.00464 -0.00032 0.06219 12 R12 -0.00180 0.00254 0.00000 0.06397 13 R13 0.02106 -0.12711 0.00073 0.06552 14 R14 -0.00001 0.00034 0.00000 0.06675 15 R15 0.00130 -0.00558 0.00000 0.06905 16 R16 0.00177 -0.00300 0.00049 0.07376 17 A1 0.12231 -0.10079 -0.00003 0.07819 18 A2 0.02794 0.02990 0.00000 0.07990 19 A3 -0.03870 0.04213 0.00000 0.08321 20 A4 -0.05876 0.00890 0.00000 0.08746 21 A5 0.00567 -0.09331 0.00000 0.08818 22 A6 -0.02979 0.02262 0.00016 0.09710 23 A7 0.00009 -0.00124 0.00021 0.11756 24 A8 0.00452 0.00487 0.00000 0.15000 25 A9 -0.00465 -0.00315 -0.00002 0.15076 26 A10 -0.12255 0.09994 0.00000 0.15972 27 A11 -0.02880 -0.02665 0.00000 0.19318 28 A12 0.03913 -0.04354 0.00025 0.22041 29 A13 0.05873 -0.00219 0.00000 0.36434 30 A14 -0.00594 0.09982 0.00006 0.36434 31 A15 0.03046 -0.03108 -0.00008 0.36682 32 A16 -0.12272 0.09994 0.00000 0.36698 33 A17 -0.00576 0.09982 0.00000 0.36702 34 A18 0.05867 -0.00219 -0.00005 0.36720 35 A19 0.03904 -0.04354 -0.00004 0.36737 36 A20 -0.02867 -0.02665 0.00000 0.36737 37 A21 0.03044 -0.03108 0.00000 0.36737 38 A22 0.00009 -0.00124 0.00003 0.36786 39 A23 -0.00471 -0.00315 0.00000 0.43672 40 A24 0.00458 0.00487 -0.00129 0.45254 41 A25 0.12248 -0.10079 0.00000 0.46379 42 A26 0.00549 -0.09331 0.00078 0.48812 43 A27 -0.05870 0.00890 0.000001000.00000 44 A28 -0.03861 0.04213 0.000001000.00000 45 A29 0.02781 0.02990 0.000001000.00000 46 A30 -0.02977 0.02262 0.000001000.00000 47 D1 0.06206 -0.04903 0.000001000.00000 48 D2 0.06315 -0.04984 0.000001000.00000 49 D3 0.08763 -0.09425 0.000001000.00000 50 D4 0.08872 -0.09507 0.000001000.00000 51 D5 -0.00533 0.10859 0.000001000.00000 52 D6 -0.00424 0.10777 0.000001000.00000 53 D7 -0.00028 0.00000 0.000001000.00000 54 D8 0.01791 -0.00018 0.000001000.00000 55 D9 0.05428 -0.00323 0.000001000.00000 56 D10 -0.05488 0.00323 0.000001000.00000 57 D11 -0.03670 0.00305 0.000001000.00000 58 D12 -0.00033 0.00000 0.000001000.00000 59 D13 -0.01853 0.00018 0.000001000.00000 60 D14 -0.00035 0.00000 0.000001000.00000 61 D15 0.03602 -0.00305 0.000001000.00000 62 D16 0.06174 -0.05225 0.000001000.00000 63 D17 0.08847 -0.10697 0.000001000.00000 64 D18 -0.00473 0.11077 0.000001000.00000 65 D19 0.06253 -0.04979 0.000001000.00000 66 D20 0.08925 -0.10451 0.000001000.00000 67 D21 -0.00395 0.11322 0.000001000.00000 68 D22 -0.00028 0.00000 0.000001000.00000 69 D23 0.01857 0.00008 0.000001000.00000 70 D24 0.05542 -0.00953 0.000001000.00000 71 D25 -0.05603 0.00953 0.000001000.00000 72 D26 -0.03718 0.00962 0.000001000.00000 73 D27 -0.00033 0.00000 0.000001000.00000 74 D28 -0.01920 -0.00008 0.000001000.00000 75 D29 -0.00035 0.00000 0.000001000.00000 76 D30 0.03650 -0.00962 0.000001000.00000 77 D31 -0.06156 0.05225 0.000001000.00000 78 D32 -0.06235 0.04979 0.000001000.00000 79 D33 0.00483 -0.11077 0.000001000.00000 80 D34 0.00404 -0.11322 0.000001000.00000 81 D35 -0.08841 0.10697 0.000001000.00000 82 D36 -0.08920 0.10451 0.000001000.00000 83 D37 -0.06188 0.04903 0.000001000.00000 84 D38 0.00543 -0.10859 0.000001000.00000 85 D39 -0.08757 0.09425 0.000001000.00000 86 D40 -0.06298 0.04984 0.000001000.00000 87 D41 0.00433 -0.10777 0.000001000.00000 88 D42 -0.08867 0.09507 0.000001000.00000 RFO step: Lambda0=2.097369234D-05 Lambda=-3.92411697D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394325 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 6.34D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60920 -0.00046 0.00000 0.00149 0.00149 2.61069 R2 4.05237 0.00063 0.00000 -0.00909 -0.00909 4.04328 R3 2.02948 0.00001 0.00000 -0.00003 -0.00003 2.02945 R4 2.02997 -0.00002 0.00000 -0.00004 -0.00004 2.02993 R5 2.61132 0.00109 0.00000 -0.00083 -0.00083 2.61049 R6 2.03397 0.00004 0.00000 0.00007 0.00007 2.03404 R7 4.02598 0.00008 0.00000 0.01932 0.01932 4.04530 R8 2.02935 -0.00006 0.00000 0.00000 0.00000 2.02936 R9 2.02997 -0.00004 0.00000 -0.00005 -0.00005 2.02993 R10 2.61132 0.00109 0.00000 -0.00083 -0.00083 2.61049 R11 2.02997 -0.00004 0.00000 -0.00005 -0.00005 2.02993 R12 2.02935 -0.00006 0.00000 0.00000 0.00000 2.02936 R13 2.60920 -0.00046 0.00000 0.00149 0.00149 2.61069 R14 2.03397 0.00004 0.00000 0.00007 0.00007 2.03404 R15 2.02997 -0.00002 0.00000 -0.00004 -0.00004 2.02993 R16 2.02948 0.00001 0.00000 -0.00003 -0.00003 2.02945 A1 1.80254 -0.00003 0.00000 0.00261 0.00261 1.80515 A2 2.08642 0.00017 0.00000 0.00188 0.00188 2.08830 A3 2.07696 -0.00005 0.00000 -0.00260 -0.00260 2.07437 A4 1.76291 -0.00007 0.00000 0.00032 0.00032 1.76323 A5 1.59581 -0.00014 0.00000 -0.00047 -0.00047 1.59534 A6 2.00213 0.00000 0.00000 -0.00075 -0.00075 2.00138 A7 2.12353 0.00009 0.00000 -0.00001 -0.00001 2.12351 A8 2.04893 0.00002 0.00000 0.00119 0.00119 2.05012 A9 2.05072 -0.00010 0.00000 -0.00105 -0.00105 2.04967 A10 1.80755 -0.00007 0.00000 -0.00277 -0.00277 1.80478 A11 2.08714 0.00000 0.00000 0.00092 0.00092 2.08805 A12 2.07003 0.00015 0.00000 0.00390 0.00390 2.07393 A13 1.76182 0.00021 0.00000 0.00237 0.00237 1.76420 A14 1.59296 0.00037 0.00000 0.00222 0.00223 1.59519 A15 2.00766 -0.00041 0.00000 -0.00580 -0.00580 2.00186 A16 1.80755 -0.00007 0.00000 -0.00277 -0.00277 1.80478 A17 1.59296 0.00037 0.00000 0.00222 0.00223 1.59519 A18 1.76182 0.00021 0.00000 0.00237 0.00237 1.76420 A19 2.07003 0.00015 0.00000 0.00390 0.00390 2.07393 A20 2.08714 0.00000 0.00000 0.00092 0.00092 2.08805 A21 2.00766 -0.00041 0.00000 -0.00580 -0.00580 2.00186 A22 2.12353 0.00009 0.00000 -0.00001 -0.00001 2.12351 A23 2.05072 -0.00010 0.00000 -0.00105 -0.00105 2.04967 A24 2.04893 0.00002 0.00000 0.00119 0.00119 2.05012 A25 1.80254 -0.00003 0.00000 0.00261 0.00261 1.80515 A26 1.59581 -0.00014 0.00000 -0.00047 -0.00047 1.59534 A27 1.76291 -0.00007 0.00000 0.00032 0.00032 1.76323 A28 2.07696 -0.00005 0.00000 -0.00260 -0.00260 2.07437 A29 2.08642 0.00017 0.00000 0.00188 0.00188 2.08830 A30 2.00213 0.00000 0.00000 -0.00075 -0.00075 2.00138 D1 1.12772 0.00006 0.00000 0.00153 0.00153 1.12925 D2 -1.63941 0.00003 0.00000 0.00137 0.00137 -1.63804 D3 3.06597 0.00003 0.00000 0.00465 0.00465 3.07062 D4 0.29885 0.00000 0.00000 0.00449 0.00449 0.30333 D5 -0.60397 0.00027 0.00000 0.00138 0.00139 -0.60259 D6 2.91209 0.00024 0.00000 0.00122 0.00122 2.91331 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09926 0.00010 0.00000 0.00240 0.00240 -2.09686 D9 2.16762 0.00014 0.00000 0.00324 0.00324 2.17086 D10 -2.16762 -0.00014 0.00000 -0.00324 -0.00324 -2.17086 D11 2.01631 -0.00004 0.00000 -0.00084 -0.00084 2.01547 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09926 -0.00010 0.00000 -0.00240 -0.00240 2.09686 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01631 0.00004 0.00000 0.00084 0.00084 -2.01547 D16 -1.13024 -0.00004 0.00000 0.00118 0.00118 -1.12906 D17 -3.07099 -0.00026 0.00000 -0.00027 -0.00027 -3.07126 D18 0.59875 0.00041 0.00000 0.00347 0.00347 0.60222 D19 1.63652 0.00001 0.00000 0.00180 0.00180 1.63832 D20 -0.30423 -0.00021 0.00000 0.00035 0.00035 -0.30388 D21 -2.91767 0.00046 0.00000 0.00409 0.00409 -2.91358 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09204 0.00025 0.00000 0.00426 0.00425 2.09630 D24 -2.16994 -0.00007 0.00000 -0.00091 -0.00091 -2.17085 D25 2.16994 0.00007 0.00000 0.00091 0.00091 2.17085 D26 -2.02120 0.00032 0.00000 0.00517 0.00516 -2.01604 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09204 -0.00025 0.00000 -0.00426 -0.00425 -2.09630 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.02120 -0.00032 0.00000 -0.00517 -0.00516 2.01604 D31 1.13024 0.00004 0.00000 -0.00118 -0.00118 1.12906 D32 -1.63652 -0.00001 0.00000 -0.00180 -0.00180 -1.63832 D33 -0.59875 -0.00041 0.00000 -0.00347 -0.00347 -0.60222 D34 2.91767 -0.00046 0.00000 -0.00409 -0.00409 2.91358 D35 3.07099 0.00026 0.00000 0.00027 0.00027 3.07126 D36 0.30423 0.00021 0.00000 -0.00035 -0.00035 0.30388 D37 -1.12772 -0.00006 0.00000 -0.00153 -0.00153 -1.12925 D38 0.60397 -0.00027 0.00000 -0.00138 -0.00139 0.60259 D39 -3.06597 -0.00003 0.00000 -0.00465 -0.00465 -3.07062 D40 1.63941 -0.00003 0.00000 -0.00137 -0.00137 1.63804 D41 -2.91209 -0.00024 0.00000 -0.00122 -0.00122 -2.91331 D42 -0.29885 0.00000 0.00000 -0.00449 -0.00449 -0.30333 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.014389 0.001800 NO RMS Displacement 0.003944 0.001200 NO Predicted change in Energy=-9.144368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693045 1.004201 1.069807 2 6 0 -0.371170 0.183766 1.390620 3 6 0 -0.373248 -1.160003 1.070339 4 6 0 -0.373248 -1.160003 -1.070339 5 6 0 -0.371170 0.183766 -1.390620 6 6 0 0.693045 1.004201 -1.069807 7 1 0 0.633310 2.056621 1.275194 8 1 0 -1.323561 0.652752 1.568310 9 1 0 -1.323561 0.652752 -1.568310 10 1 0 1.687099 0.597942 -1.096170 11 1 0 0.633310 2.056621 -1.275194 12 1 0 1.687099 0.597942 1.096170 13 1 0 -1.243928 -1.753765 1.276740 14 1 0 0.554897 -1.700141 1.096537 15 1 0 0.554897 -1.700141 -1.096537 16 1 0 -1.243928 -1.753765 -1.276740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381516 0.000000 3 C 2.412625 1.381412 0.000000 4 C 3.225056 2.803934 2.140679 0.000000 5 C 2.803457 2.781241 2.803934 1.381412 0.000000 6 C 2.139614 2.803457 3.225056 2.412625 1.381516 7 H 1.073937 2.128354 3.376655 4.106259 3.409272 8 H 2.106827 1.076369 2.106455 3.339408 3.143607 9 H 3.339143 3.143607 3.339408 2.106455 1.076369 10 H 2.417571 3.254557 3.468309 2.708518 2.120074 11 H 2.571029 3.409272 4.106259 3.376655 2.128354 12 H 1.074191 2.120074 2.708518 3.468309 3.254557 13 H 3.376545 2.128074 1.073889 2.572823 3.410358 14 H 2.708000 2.119715 1.074192 2.418379 3.254637 15 H 3.467794 3.254637 2.418379 1.074192 2.119715 16 H 4.106643 3.410358 2.572823 1.073889 2.128074 6 7 8 9 10 6 C 0.000000 7 H 2.571029 0.000000 8 H 3.339143 2.426131 0.000000 9 H 2.106827 3.726354 3.136620 0.000000 10 H 1.074191 2.976842 4.020763 3.047950 0.000000 11 H 1.073937 2.550388 3.726354 2.426131 1.808388 12 H 2.417571 1.808388 3.047950 4.020763 2.192340 13 H 4.106643 4.247713 2.425423 3.727193 4.444339 14 H 3.467794 3.761826 3.047504 4.020712 3.372096 15 H 2.708000 4.443481 4.020712 3.047504 2.561848 16 H 3.376545 4.955344 3.727193 2.425423 3.762187 11 12 13 14 15 11 H 0.000000 12 H 2.976842 0.000000 13 H 4.955344 3.762187 0.000000 14 H 4.443481 2.561848 1.808624 0.000000 15 H 3.761826 3.372096 2.978438 2.193075 0.000000 16 H 4.247713 4.444339 2.553479 2.978438 1.808624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178287 -1.206283 1.069807 2 6 0 0.413746 0.000018 1.390620 3 6 0 -0.178287 1.206341 1.070339 4 6 0 -0.178287 1.206341 -1.070339 5 6 0 0.413746 0.000018 -1.390620 6 6 0 -0.178287 -1.206283 -1.069807 7 1 0 0.340428 -2.123939 1.275194 8 1 0 1.475347 0.000244 1.568310 9 1 0 1.475347 0.000244 -1.568310 10 1 0 -1.249539 -1.281192 -1.096170 11 1 0 0.340428 -2.123939 -1.275194 12 1 0 -1.249539 -1.281192 1.096170 13 1 0 0.340321 2.123774 1.276740 14 1 0 -1.249585 1.280657 1.096537 15 1 0 -1.249585 1.280657 -1.096537 16 1 0 0.340321 2.123774 -1.276740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355885 3.7569454 2.3794982 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8174436159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974063 0.000000 0.000000 0.226277 Ang= 26.16 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602801882 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000042825 0.000106169 -0.000105078 2 6 -0.000128946 -0.000045716 -0.000244026 3 6 0.000049622 0.000053109 0.000131746 4 6 0.000049622 0.000053109 -0.000131746 5 6 -0.000128946 -0.000045716 0.000244026 6 6 0.000042825 0.000106169 0.000105078 7 1 -0.000017492 -0.000013046 0.000072750 8 1 0.000012531 0.000038622 -0.000004150 9 1 0.000012531 0.000038622 0.000004150 10 1 0.000038720 -0.000037337 0.000011512 11 1 -0.000017492 -0.000013046 -0.000072750 12 1 0.000038720 -0.000037337 -0.000011512 13 1 -0.000018972 -0.000034246 -0.000008722 14 1 0.000021712 -0.000067555 -0.000073235 15 1 0.000021712 -0.000067555 0.000073235 16 1 -0.000018972 -0.000034246 0.000008722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244026 RMS 0.000078401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139489 RMS 0.000040918 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07257 0.00675 0.01523 0.02177 0.02455 Eigenvalues --- 0.02598 0.04415 0.04465 0.05552 0.05677 Eigenvalues --- 0.06126 0.06398 0.06678 0.06905 0.07303 Eigenvalues --- 0.07756 0.07985 0.08320 0.08636 0.08817 Eigenvalues --- 0.08982 0.09708 0.11802 0.15001 0.15055 Eigenvalues --- 0.15970 0.19311 0.22224 0.36434 0.36450 Eigenvalues --- 0.36698 0.36702 0.36712 0.36724 0.36737 Eigenvalues --- 0.36737 0.36753 0.36783 0.43675 0.45165 Eigenvalues --- 0.46381 0.492701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R5 1 0.58424 -0.55107 -0.12712 -0.12712 0.12633 R10 D33 D18 D34 D21 1 0.12633 -0.11346 0.11346 -0.11285 0.11285 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02102 -0.12712 -0.00009 -0.07257 2 R2 -0.63173 0.58424 0.00000 0.00675 3 R3 0.00179 -0.00286 0.00000 0.01523 4 R4 0.00131 -0.00667 -0.00001 0.02177 5 R5 -0.02102 0.12633 0.00000 0.02455 6 R6 0.00000 0.00056 -0.00007 0.02598 7 R7 0.63192 -0.55107 0.00000 0.04415 8 R8 -0.00178 0.00151 0.00005 0.04465 9 R9 -0.00131 0.00321 0.00000 0.05552 10 R10 -0.02101 0.12633 0.00002 0.05677 11 R11 -0.00131 0.00321 0.00002 0.06126 12 R12 -0.00178 0.00151 0.00000 0.06398 13 R13 0.02101 -0.12712 0.00000 0.06678 14 R14 0.00000 0.00056 0.00000 0.06905 15 R15 0.00131 -0.00667 -0.00001 0.07303 16 R16 0.00179 -0.00286 -0.00003 0.07756 17 A1 0.12249 -0.09840 0.00000 0.07985 18 A2 0.02824 0.03114 0.00000 0.08320 19 A3 -0.03899 0.04358 0.00003 0.08636 20 A4 -0.05886 0.00379 0.00000 0.08817 21 A5 0.00561 -0.09327 -0.00025 0.08982 22 A6 -0.03011 0.02168 -0.00003 0.09708 23 A7 0.00000 -0.00402 -0.00003 0.11802 24 A8 0.00460 0.00716 0.00000 0.15001 25 A9 -0.00460 -0.00385 0.00009 0.15055 26 A10 -0.12250 0.10199 0.00000 0.15970 27 A11 -0.02808 -0.02950 0.00000 0.19311 28 A12 0.03895 -0.05106 0.00019 0.22224 29 A13 0.05886 -0.00270 0.00000 0.36434 30 A14 -0.00566 0.09977 0.00000 0.36450 31 A15 0.03003 -0.02177 0.00000 0.36698 32 A16 -0.12248 0.10199 0.00000 0.36702 33 A17 -0.00567 0.09977 0.00005 0.36712 34 A18 0.05887 -0.00270 -0.00005 0.36724 35 A19 0.03889 -0.05106 0.00000 0.36737 36 A20 -0.02810 -0.02950 0.00000 0.36737 37 A21 0.03010 -0.02177 0.00007 0.36753 38 A22 0.00000 -0.00402 0.00005 0.36783 39 A23 -0.00459 -0.00385 0.00000 0.43675 40 A24 0.00460 0.00716 0.00004 0.45165 41 A25 0.12248 -0.09840 0.00000 0.46381 42 A26 0.00563 -0.09327 0.00008 0.49270 43 A27 -0.05887 0.00379 0.000001000.00000 44 A28 -0.03900 0.04358 0.000001000.00000 45 A29 0.02825 0.03114 0.000001000.00000 46 A30 -0.03011 0.02168 0.000001000.00000 47 D1 0.06180 -0.05208 0.000001000.00000 48 D2 0.06272 -0.04923 0.000001000.00000 49 D3 0.08812 -0.10171 0.000001000.00000 50 D4 0.08904 -0.09886 0.000001000.00000 51 D5 -0.00508 0.10310 0.000001000.00000 52 D6 -0.00415 0.10595 0.000001000.00000 53 D7 0.00003 0.00000 0.000001000.00000 54 D8 0.01856 -0.00188 0.000001000.00000 55 D9 0.05523 -0.00335 0.000001000.00000 56 D10 -0.05518 0.00335 0.000001000.00000 57 D11 -0.03665 0.00147 0.000001000.00000 58 D12 0.00003 0.00000 0.000001000.00000 59 D13 -0.01850 0.00188 0.000001000.00000 60 D14 0.00003 0.00000 0.000001000.00000 61 D15 0.03671 -0.00147 0.000001000.00000 62 D16 0.06178 -0.04902 0.000001000.00000 63 D17 0.08804 -0.10331 0.000001000.00000 64 D18 -0.00510 0.11346 0.000001000.00000 65 D19 0.06274 -0.04963 0.000001000.00000 66 D20 0.08900 -0.10392 0.000001000.00000 67 D21 -0.00414 0.11285 0.000001000.00000 68 D22 0.00003 0.00000 0.000001000.00000 69 D23 0.01850 -0.00730 0.000001000.00000 70 D24 0.05518 -0.00715 0.000001000.00000 71 D25 -0.05512 0.00715 0.000001000.00000 72 D26 -0.03665 -0.00015 0.000001000.00000 73 D27 0.00003 0.00000 0.000001000.00000 74 D28 -0.01851 0.00730 0.000001000.00000 75 D29 -0.00003 0.00000 0.000001000.00000 76 D30 0.03664 0.00015 0.000001000.00000 77 D31 -0.06180 0.04902 0.000001000.00000 78 D32 -0.06276 0.04963 0.000001000.00000 79 D33 0.00510 -0.11346 0.000001000.00000 80 D34 0.00414 -0.11285 0.000001000.00000 81 D35 -0.08805 0.10331 0.000001000.00000 82 D36 -0.08900 0.10392 0.000001000.00000 83 D37 -0.06182 0.05208 0.000001000.00000 84 D38 0.00507 -0.10310 0.000001000.00000 85 D39 -0.08813 0.10171 0.000001000.00000 86 D40 -0.06274 0.04923 0.000001000.00000 87 D41 0.00415 -0.10595 0.000001000.00000 88 D42 -0.08905 0.09886 0.000001000.00000 RFO step: Lambda0=1.147692937D-07 Lambda=-1.24863340D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053544 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.04D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 0.00006 0.00000 -0.00014 -0.00014 2.61055 R2 4.04328 -0.00014 0.00000 0.00036 0.00036 4.04365 R3 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R4 2.02993 0.00005 0.00000 0.00010 0.00010 2.03003 R5 2.61049 0.00001 0.00000 0.00011 0.00011 2.61060 R6 2.03404 0.00001 0.00000 -0.00001 -0.00001 2.03403 R7 4.04530 -0.00010 0.00000 -0.00171 -0.00171 4.04358 R8 2.02936 0.00003 0.00000 0.00009 0.00009 2.02944 R9 2.02993 0.00005 0.00000 0.00013 0.00013 2.03006 R10 2.61049 0.00001 0.00000 0.00011 0.00011 2.61060 R11 2.02993 0.00005 0.00000 0.00013 0.00013 2.03006 R12 2.02936 0.00003 0.00000 0.00009 0.00009 2.02944 R13 2.61069 0.00006 0.00000 -0.00014 -0.00014 2.61055 R14 2.03404 0.00001 0.00000 -0.00001 -0.00001 2.03403 R15 2.02993 0.00005 0.00000 0.00010 0.00010 2.03003 R16 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 A1 1.80515 -0.00004 0.00000 -0.00067 -0.00067 1.80449 A2 2.08830 -0.00002 0.00000 -0.00013 -0.00013 2.08816 A3 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A4 1.76323 0.00005 0.00000 0.00063 0.00063 1.76386 A5 1.59534 0.00002 0.00000 -0.00013 -0.00013 1.59521 A6 2.00138 0.00001 0.00000 0.00024 0.00024 2.00162 A7 2.12351 0.00009 0.00000 0.00023 0.00023 2.12374 A8 2.05012 -0.00008 0.00000 -0.00022 -0.00022 2.04990 A9 2.04967 0.00000 0.00000 0.00025 0.00025 2.04992 A10 1.80478 -0.00005 0.00000 -0.00028 -0.00028 1.80450 A11 2.08805 0.00001 0.00000 0.00001 0.00001 2.08807 A12 2.07393 0.00005 0.00000 0.00045 0.00045 2.07438 A13 1.76420 -0.00001 0.00000 -0.00005 -0.00005 1.76415 A14 1.59519 -0.00002 0.00000 -0.00008 -0.00008 1.59511 A15 2.00186 -0.00002 0.00000 -0.00024 -0.00024 2.00161 A16 1.80478 -0.00005 0.00000 -0.00028 -0.00028 1.80450 A17 1.59519 -0.00002 0.00000 -0.00008 -0.00008 1.59511 A18 1.76420 -0.00001 0.00000 -0.00005 -0.00005 1.76415 A19 2.07393 0.00005 0.00000 0.00045 0.00045 2.07438 A20 2.08805 0.00001 0.00000 0.00001 0.00001 2.08807 A21 2.00186 -0.00002 0.00000 -0.00024 -0.00024 2.00161 A22 2.12351 0.00009 0.00000 0.00023 0.00023 2.12374 A23 2.04967 0.00000 0.00000 0.00025 0.00025 2.04992 A24 2.05012 -0.00008 0.00000 -0.00022 -0.00022 2.04990 A25 1.80515 -0.00004 0.00000 -0.00067 -0.00067 1.80449 A26 1.59534 0.00002 0.00000 -0.00013 -0.00013 1.59521 A27 1.76323 0.00005 0.00000 0.00063 0.00063 1.76386 A28 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A29 2.08830 -0.00002 0.00000 -0.00013 -0.00013 2.08816 A30 2.00138 0.00001 0.00000 0.00024 0.00024 2.00162 D1 1.12925 0.00005 0.00000 0.00077 0.00077 1.13002 D2 -1.63804 -0.00001 0.00000 -0.00004 -0.00004 -1.63808 D3 3.07062 0.00007 0.00000 0.00102 0.00102 3.07165 D4 0.30333 0.00001 0.00000 0.00021 0.00021 0.30355 D5 -0.60259 0.00005 0.00000 0.00133 0.00133 -0.60126 D6 2.91331 -0.00001 0.00000 0.00051 0.00051 2.91383 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09686 0.00000 0.00000 0.00015 0.00015 -2.09670 D9 2.17086 -0.00002 0.00000 -0.00014 -0.00014 2.17072 D10 -2.17086 0.00002 0.00000 0.00014 0.00014 -2.17072 D11 2.01547 0.00002 0.00000 0.00030 0.00030 2.01577 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09686 0.00000 0.00000 -0.00015 -0.00015 2.09670 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01547 -0.00002 0.00000 -0.00030 -0.00030 -2.01577 D16 -1.12906 -0.00004 0.00000 -0.00096 -0.00096 -1.13002 D17 -3.07126 -0.00001 0.00000 -0.00071 -0.00071 -3.07197 D18 0.60222 -0.00008 0.00000 -0.00107 -0.00107 0.60115 D19 1.63832 0.00000 0.00000 -0.00025 -0.00025 1.63807 D20 -0.30388 0.00003 0.00000 0.00001 0.00001 -0.30387 D21 -2.91358 -0.00004 0.00000 -0.00036 -0.00036 -2.91394 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09630 0.00004 0.00000 0.00040 0.00040 2.09669 D24 -2.17085 0.00001 0.00000 0.00012 0.00012 -2.17073 D25 2.17085 -0.00001 0.00000 -0.00012 -0.00012 2.17073 D26 -2.01604 0.00003 0.00000 0.00027 0.00027 -2.01576 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09630 -0.00004 0.00000 -0.00040 -0.00040 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01604 -0.00003 0.00000 -0.00027 -0.00027 2.01576 D31 1.12906 0.00004 0.00000 0.00096 0.00096 1.13002 D32 -1.63832 0.00000 0.00000 0.00025 0.00025 -1.63807 D33 -0.60222 0.00008 0.00000 0.00107 0.00107 -0.60115 D34 2.91358 0.00004 0.00000 0.00036 0.00036 2.91394 D35 3.07126 0.00001 0.00000 0.00071 0.00071 3.07197 D36 0.30388 -0.00003 0.00000 -0.00001 -0.00001 0.30387 D37 -1.12925 -0.00005 0.00000 -0.00077 -0.00077 -1.13002 D38 0.60259 -0.00005 0.00000 -0.00133 -0.00133 0.60126 D39 -3.07062 -0.00007 0.00000 -0.00102 -0.00102 -3.07165 D40 1.63804 0.00001 0.00000 0.00004 0.00004 1.63808 D41 -2.91331 0.00001 0.00000 -0.00051 -0.00051 -2.91383 D42 -0.30333 -0.00001 0.00000 -0.00021 -0.00021 -0.30355 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-5.669381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693080 1.004343 1.069903 2 6 0 -0.371284 0.183868 1.389805 3 6 0 -0.373149 -1.160050 1.069886 4 6 0 -0.373149 -1.160050 -1.069886 5 6 0 -0.371284 0.183868 -1.389805 6 6 0 0.693080 1.004343 -1.069903 7 1 0 0.633247 2.056624 1.275956 8 1 0 -1.323636 0.653038 1.567181 9 1 0 -1.323636 0.653038 -1.567181 10 1 0 1.687109 0.597867 -1.096123 11 1 0 0.633247 2.056624 -1.275956 12 1 0 1.687109 0.597867 1.096123 13 1 0 -1.243853 -1.753874 1.276242 14 1 0 0.554928 -1.700442 1.096004 15 1 0 0.554928 -1.700442 -1.096004 16 1 0 -1.243853 -1.753874 -1.276242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412766 1.381472 0.000000 4 C 3.224925 2.802891 2.139772 0.000000 5 C 2.802894 2.779611 2.802891 1.381472 0.000000 6 C 2.139807 2.802894 3.224925 2.412766 1.381444 7 H 1.073933 2.128206 3.376727 4.106434 3.409191 8 H 2.106618 1.076362 2.106659 3.338388 3.141793 9 H 3.338378 3.141793 3.338388 2.106659 1.076362 10 H 2.417641 3.253954 3.467929 2.708435 2.120053 11 H 2.571757 3.409191 4.106434 3.376727 2.128206 12 H 1.074246 2.120053 2.708435 3.467929 3.253954 13 H 3.376691 2.128172 1.073934 2.571977 3.409403 14 H 2.708437 2.120098 1.074260 2.417526 3.253881 15 H 3.467868 3.253881 2.417526 1.074260 2.120098 16 H 4.106564 3.409403 2.571977 1.073934 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571757 0.000000 8 H 3.338378 2.425749 0.000000 9 H 2.106618 3.725973 3.134362 0.000000 10 H 1.074246 2.977475 4.020052 3.047872 0.000000 11 H 1.073933 2.551912 3.725973 2.425749 1.808573 12 H 2.417641 1.808573 3.047872 4.020052 2.192247 13 H 4.106564 4.247752 2.425744 3.726210 4.444023 14 H 3.467868 3.762189 3.047930 4.020003 3.371866 15 H 2.708437 4.443858 4.020003 3.047930 2.562042 16 H 3.376691 4.955514 3.726210 2.425744 3.762136 11 12 13 14 15 11 H 0.000000 12 H 2.977475 0.000000 13 H 4.955514 3.762136 0.000000 14 H 4.443858 2.562042 1.808577 0.000000 15 H 3.762189 3.371866 2.977586 2.192008 0.000000 16 H 4.247752 4.444023 2.552483 2.977586 1.808577 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178341 -1.206376 1.069903 2 6 0 0.413878 -0.000007 1.389805 3 6 0 -0.178341 1.206390 1.069886 4 6 0 -0.178341 1.206390 -1.069886 5 6 0 0.413878 -0.000007 -1.389805 6 6 0 -0.178341 -1.206376 -1.069903 7 1 0 0.340347 -2.123893 1.275956 8 1 0 1.475525 -0.000025 1.567181 9 1 0 1.475525 -0.000025 -1.567181 10 1 0 -1.249670 -1.281016 -1.096123 11 1 0 0.340347 -2.123893 -1.275956 12 1 0 -1.249670 -1.281016 1.096123 13 1 0 0.340313 2.123860 1.276242 14 1 0 -1.249687 1.281027 1.096004 15 1 0 -1.249687 1.281027 -1.096004 16 1 0 0.340313 2.123860 -1.276242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349709 3.7590533 2.3803002 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8352447466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802474 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002104 -0.000001130 0.000011164 2 6 0.000010411 -0.000001889 -0.000002788 3 6 0.000004655 0.000002156 0.000009350 4 6 0.000004655 0.000002156 -0.000009350 5 6 0.000010411 -0.000001889 0.000002788 6 6 0.000002104 -0.000001130 -0.000011164 7 1 -0.000003942 -0.000002798 0.000016830 8 1 -0.000007259 -0.000000757 -0.000005326 9 1 -0.000007259 -0.000000757 0.000005326 10 1 0.000002220 -0.000001464 0.000006044 11 1 -0.000003942 -0.000002798 -0.000016830 12 1 0.000002220 -0.000001464 -0.000006044 13 1 -0.000002216 -0.000001120 -0.000001315 14 1 -0.000005973 0.000007002 0.000005266 15 1 -0.000005973 0.000007002 -0.000005266 16 1 -0.000002216 -0.000001120 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016830 RMS 0.000006178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021763 RMS 0.000004918 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07426 0.00676 0.01524 0.02128 0.02301 Eigenvalues --- 0.02454 0.04128 0.04413 0.05553 0.05604 Eigenvalues --- 0.06072 0.06398 0.06678 0.06903 0.07313 Eigenvalues --- 0.07730 0.07983 0.08318 0.08602 0.08817 Eigenvalues --- 0.09150 0.09817 0.11774 0.15005 0.15115 Eigenvalues --- 0.15963 0.19309 0.22117 0.36434 0.36469 Eigenvalues --- 0.36698 0.36702 0.36716 0.36734 0.36737 Eigenvalues --- 0.36737 0.36759 0.36798 0.43671 0.44967 Eigenvalues --- 0.46378 0.492741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R13 R1 R10 1 0.58757 -0.54663 -0.12822 -0.12822 0.12639 R5 D41 D6 D33 D18 1 0.12639 -0.11464 0.11464 -0.11392 0.11392 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02101 -0.12822 0.00001 -0.07426 2 R2 -0.63184 0.58757 0.00000 0.00676 3 R3 0.00178 -0.00275 0.00000 0.01524 4 R4 0.00131 -0.00572 0.00001 0.02128 5 R5 -0.02101 0.12639 0.00001 0.02301 6 R6 0.00000 0.00148 0.00000 0.02454 7 R7 0.63184 -0.54663 0.00001 0.04128 8 R8 -0.00178 0.00207 0.00000 0.04413 9 R9 -0.00131 0.00204 0.00000 0.05553 10 R10 -0.02101 0.12639 0.00001 0.05604 11 R11 -0.00131 0.00204 -0.00001 0.06072 12 R12 -0.00178 0.00207 0.00000 0.06398 13 R13 0.02101 -0.12822 0.00000 0.06678 14 R14 0.00000 0.00148 0.00000 0.06903 15 R15 0.00131 -0.00572 0.00001 0.07313 16 R16 0.00178 -0.00275 0.00000 0.07730 17 A1 0.12248 -0.10023 0.00000 0.07983 18 A2 0.02818 0.02848 0.00000 0.08318 19 A3 -0.03893 0.04351 0.00001 0.08602 20 A4 -0.05885 0.01128 0.00000 0.08817 21 A5 0.00563 -0.09572 0.00000 0.09150 22 A6 -0.03008 0.02286 0.00002 0.09817 23 A7 0.00000 -0.00173 -0.00001 0.11774 24 A8 0.00459 0.00636 0.00000 0.15005 25 A9 -0.00459 -0.00576 0.00000 0.15115 26 A10 -0.12248 0.09986 0.00000 0.15963 27 A11 -0.02816 -0.03130 0.00000 0.19309 28 A12 0.03893 -0.05059 0.00001 0.22117 29 A13 0.05885 -0.00394 0.00000 0.36434 30 A14 -0.00562 0.10338 0.00001 0.36469 31 A15 0.03008 -0.02022 0.00000 0.36698 32 A16 -0.12248 0.09986 0.00000 0.36702 33 A17 -0.00562 0.10338 0.00001 0.36716 34 A18 0.05885 -0.00394 0.00001 0.36734 35 A19 0.03893 -0.05059 0.00000 0.36737 36 A20 -0.02816 -0.03130 0.00000 0.36737 37 A21 0.03008 -0.02023 -0.00001 0.36759 38 A22 0.00000 -0.00173 0.00000 0.36798 39 A23 -0.00459 -0.00576 0.00000 0.43671 40 A24 0.00458 0.00636 0.00001 0.44967 41 A25 0.12248 -0.10023 0.00000 0.46378 42 A26 0.00563 -0.09572 -0.00001 0.49274 43 A27 -0.05885 0.01128 0.000001000.00000 44 A28 -0.03893 0.04351 0.000001000.00000 45 A29 0.02818 0.02848 0.000001000.00000 46 A30 -0.03008 0.02286 0.000001000.00000 47 D1 0.06181 -0.04914 0.000001000.00000 48 D2 0.06274 -0.04456 0.000001000.00000 49 D3 0.08807 -0.09199 0.000001000.00000 50 D4 0.08900 -0.08741 0.000001000.00000 51 D5 -0.00510 0.11006 0.000001000.00000 52 D6 -0.00416 0.11464 0.000001000.00000 53 D7 0.00000 0.00000 0.000001000.00000 54 D8 0.01853 -0.00093 0.000001000.00000 55 D9 0.05519 -0.00389 0.000001000.00000 56 D10 -0.05519 0.00389 0.000001000.00000 57 D11 -0.03666 0.00296 0.000001000.00000 58 D12 0.00000 0.00000 0.000001000.00000 59 D13 -0.01853 0.00093 0.000001000.00000 60 D14 0.00000 0.00000 0.000001000.00000 61 D15 0.03666 -0.00296 0.000001000.00000 62 D16 0.06180 -0.05183 0.000001000.00000 63 D17 0.08807 -0.10222 0.000001000.00000 64 D18 -0.00510 0.11392 0.000001000.00000 65 D19 0.06274 -0.05394 0.000001000.00000 66 D20 0.08900 -0.10433 0.000001000.00000 67 D21 -0.00416 0.11181 0.000001000.00000 68 D22 0.00000 0.00000 0.000001000.00000 69 D23 0.01854 -0.00616 0.000001000.00000 70 D24 0.05521 -0.00376 0.000001000.00000 71 D25 -0.05521 0.00376 0.000001000.00000 72 D26 -0.03666 -0.00240 0.000001000.00000 73 D27 0.00000 0.00000 0.000001000.00000 74 D28 -0.01854 0.00616 0.000001000.00000 75 D29 0.00000 0.00000 0.000001000.00000 76 D30 0.03666 0.00240 0.000001000.00000 77 D31 -0.06181 0.05183 0.000001000.00000 78 D32 -0.06274 0.05394 0.000001000.00000 79 D33 0.00510 -0.11392 0.000001000.00000 80 D34 0.00416 -0.11181 0.000001000.00000 81 D35 -0.08807 0.10222 0.000001000.00000 82 D36 -0.08900 0.10433 0.000001000.00000 83 D37 -0.06181 0.04914 0.000001000.00000 84 D38 0.00510 -0.11006 0.000001000.00000 85 D39 -0.08807 0.09199 0.000001000.00000 86 D40 -0.06274 0.04456 0.000001000.00000 87 D41 0.00416 -0.11464 0.000001000.00000 88 D42 -0.08900 0.08741 0.000001000.00000 RFO step: Lambda0=1.550428397D-09 Lambda=-3.25195878D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011125 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00002 0.00002 2.61057 R2 4.04365 0.00002 0.00000 0.00022 0.00022 4.04387 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R5 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R6 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R7 4.04358 0.00001 0.00000 0.00036 0.00036 4.04394 R8 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R9 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R10 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.02944 0.00000 0.00000 0.00001 0.00001 2.02945 R13 2.61055 0.00000 0.00000 0.00002 0.00002 2.61057 R14 2.03403 0.00001 0.00000 0.00002 0.00002 2.03405 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80449 0.00000 0.00000 -0.00005 -0.00005 1.80444 A2 2.08816 -0.00001 0.00000 -0.00009 -0.00009 2.08808 A3 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07436 A4 1.76386 0.00001 0.00000 0.00022 0.00022 1.76408 A5 1.59521 0.00000 0.00000 -0.00002 -0.00002 1.59519 A6 2.00162 0.00000 0.00000 0.00002 0.00002 2.00165 A7 2.12374 0.00001 0.00000 0.00001 0.00001 2.12375 A8 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A9 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04990 A10 1.80450 0.00000 0.00000 -0.00007 -0.00007 1.80442 A11 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A12 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 A13 1.76415 0.00000 0.00000 -0.00002 -0.00002 1.76413 A14 1.59511 0.00000 0.00000 0.00005 0.00005 1.59516 A15 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A16 1.80450 0.00000 0.00000 -0.00007 -0.00007 1.80442 A17 1.59511 0.00000 0.00000 0.00005 0.00005 1.59516 A18 1.76415 0.00000 0.00000 -0.00002 -0.00002 1.76413 A19 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 A20 2.08807 0.00000 0.00000 0.00000 0.00000 2.08807 A21 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A22 2.12374 0.00001 0.00000 0.00001 0.00001 2.12375 A23 2.04992 0.00000 0.00000 -0.00002 -0.00002 2.04990 A24 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A25 1.80449 0.00000 0.00000 -0.00005 -0.00005 1.80444 A26 1.59521 0.00000 0.00000 -0.00002 -0.00002 1.59519 A27 1.76386 0.00001 0.00000 0.00022 0.00022 1.76408 A28 2.07437 0.00000 0.00000 -0.00001 -0.00001 2.07436 A29 2.08816 -0.00001 0.00000 -0.00009 -0.00009 2.08808 A30 2.00162 0.00000 0.00000 0.00002 0.00002 2.00165 D1 1.13002 0.00000 0.00000 0.00013 0.00013 1.13015 D2 -1.63808 0.00000 0.00000 0.00010 0.00010 -1.63798 D3 3.07165 0.00001 0.00000 0.00033 0.00033 3.07197 D4 0.30355 0.00001 0.00000 0.00030 0.00030 0.30385 D5 -0.60126 0.00000 0.00000 0.00018 0.00018 -0.60108 D6 2.91383 0.00000 0.00000 0.00016 0.00016 2.91398 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00000 0.00000 0.00002 0.00002 -2.09668 D9 2.17072 0.00000 0.00000 -0.00002 -0.00002 2.17069 D10 -2.17072 0.00000 0.00000 0.00002 0.00002 -2.17069 D11 2.01577 0.00000 0.00000 0.00004 0.00004 2.01581 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01577 0.00000 0.00000 -0.00004 -0.00004 -2.01581 D16 -1.13002 0.00000 0.00000 -0.00012 -0.00012 -1.13014 D17 -3.07197 0.00000 0.00000 -0.00004 -0.00004 -3.07201 D18 0.60115 0.00000 0.00000 -0.00011 -0.00011 0.60104 D19 1.63807 0.00000 0.00000 -0.00009 -0.00009 1.63799 D20 -0.30387 0.00000 0.00000 -0.00001 -0.00001 -0.30388 D21 -2.91394 0.00000 0.00000 -0.00008 -0.00008 -2.91402 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 D24 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D25 2.17073 0.00000 0.00000 -0.00003 -0.00003 2.17070 D26 -2.01576 0.00000 0.00000 -0.00004 -0.00004 -2.01581 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00001 0.00001 -2.09668 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01576 0.00000 0.00000 0.00004 0.00004 2.01581 D31 1.13002 0.00000 0.00000 0.00012 0.00012 1.13014 D32 -1.63807 0.00000 0.00000 0.00009 0.00009 -1.63799 D33 -0.60115 0.00000 0.00000 0.00011 0.00011 -0.60104 D34 2.91394 0.00000 0.00000 0.00008 0.00008 2.91402 D35 3.07197 0.00000 0.00000 0.00004 0.00004 3.07201 D36 0.30387 0.00000 0.00000 0.00001 0.00001 0.30388 D37 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D38 0.60126 0.00000 0.00000 -0.00018 -0.00018 0.60108 D39 -3.07165 -0.00001 0.00000 -0.00033 -0.00033 -3.07197 D40 1.63808 0.00000 0.00000 -0.00010 -0.00010 1.63798 D41 -2.91383 0.00000 0.00000 -0.00016 -0.00016 -2.91398 D42 -0.30355 -0.00001 0.00000 -0.00030 -0.00030 -0.30385 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.548462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 6.0198 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5482 6.0198 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3896 28.1417 112.6651 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.643 121.871 109.7772 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8524 121.6568 109.7458 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0618 145.4524 108.1962 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3986 96.0171 109.6103 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6847 116.4716 106.6567 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6813 125.2988 125.2988 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4505 118.9825 115.7144 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4519 115.7144 118.9825 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.39 112.6651 28.1417 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6373 109.7772 121.871 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8531 109.7458 121.6568 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0782 108.1962 145.4524 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3931 109.6103 96.0171 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6839 106.6567 116.4716 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.39 112.6651 28.1417 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3931 109.6103 96.0171 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0782 108.1962 145.4524 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8531 109.7458 121.6568 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6373 109.7772 121.871 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6839 106.6567 116.4716 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6813 125.2988 125.2988 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4519 115.7144 118.9825 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4505 118.9825 115.7144 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3896 28.1417 112.6651 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3986 96.0171 109.6103 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0618 145.4524 108.1962 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8524 121.6568 109.7458 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.643 121.871 109.7772 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6847 116.4716 106.6567 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7452 26.2184 118.5943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8551 -152.9943 -60.6412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9923 179.5914 -120.7569 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.392 0.3788 60.0075 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4497 -0.7046 -3.8397 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.95 -179.9173 176.9248 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1323 22.8025 57.4898 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3729 -137.8429 -58.4495 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3729 137.8429 58.4495 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4948 -19.3546 -64.0607 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1323 -22.8025 -57.4898 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4948 19.3546 64.0607 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7455 -118.5943 -26.2184 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0106 120.7569 -179.5914 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4435 3.8397 0.7046 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8546 60.6412 152.9943 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4106 -60.0075 -0.3788 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9565 -176.9248 179.9173 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1315 -57.4898 -22.8025 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3737 58.4495 137.8429 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3737 -58.4495 -137.8429 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4948 64.0607 19.3546 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1315 57.4898 22.8025 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4948 -64.0607 -19.3546 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7455 118.5943 26.2184 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8546 -60.6412 -152.9943 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4435 -3.8397 -0.7046 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9565 176.9248 -179.9173 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0106 -120.7569 179.5914 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4106 60.0075 0.3788 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7452 -26.2184 -118.5943 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4497 0.7046 3.8397 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9923 -179.5914 120.7569 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8551 152.9943 60.6412 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.95 179.9173 -176.9248 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.392 -0.3788 -60.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693080 1.004343 1.069903 2 6 0 -0.371284 0.183868 1.389805 3 6 0 -0.373149 -1.160050 1.069886 4 6 0 -0.373149 -1.160050 -1.069886 5 6 0 -0.371284 0.183868 -1.389805 6 6 0 0.693080 1.004343 -1.069903 7 1 0 0.633247 2.056624 1.275956 8 1 0 -1.323636 0.653038 1.567181 9 1 0 -1.323636 0.653038 -1.567181 10 1 0 1.687109 0.597867 -1.096123 11 1 0 0.633247 2.056624 -1.275956 12 1 0 1.687109 0.597867 1.096123 13 1 0 -1.243853 -1.753874 1.276242 14 1 0 0.554928 -1.700442 1.096004 15 1 0 0.554928 -1.700442 -1.096004 16 1 0 -1.243853 -1.753874 -1.276242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412766 1.381472 0.000000 4 C 3.224925 2.802891 2.139772 0.000000 5 C 2.802894 2.779611 2.802891 1.381472 0.000000 6 C 2.139807 2.802894 3.224925 2.412766 1.381444 7 H 1.073933 2.128206 3.376727 4.106434 3.409191 8 H 2.106618 1.076362 2.106659 3.338388 3.141793 9 H 3.338378 3.141793 3.338388 2.106659 1.076362 10 H 2.417641 3.253954 3.467929 2.708435 2.120053 11 H 2.571757 3.409191 4.106434 3.376727 2.128206 12 H 1.074246 2.120053 2.708435 3.467929 3.253954 13 H 3.376691 2.128172 1.073934 2.571977 3.409403 14 H 2.708437 2.120098 1.074260 2.417526 3.253881 15 H 3.467868 3.253881 2.417526 1.074260 2.120098 16 H 4.106564 3.409403 2.571977 1.073934 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571757 0.000000 8 H 3.338378 2.425749 0.000000 9 H 2.106618 3.725973 3.134362 0.000000 10 H 1.074246 2.977475 4.020052 3.047872 0.000000 11 H 1.073933 2.551912 3.725973 2.425749 1.808573 12 H 2.417641 1.808573 3.047872 4.020052 2.192247 13 H 4.106564 4.247752 2.425744 3.726210 4.444023 14 H 3.467868 3.762189 3.047930 4.020003 3.371866 15 H 2.708437 4.443858 4.020003 3.047930 2.562042 16 H 3.376691 4.955514 3.726210 2.425744 3.762136 11 12 13 14 15 11 H 0.000000 12 H 2.977475 0.000000 13 H 4.955514 3.762136 0.000000 14 H 4.443858 2.562042 1.808577 0.000000 15 H 3.762189 3.371866 2.977586 2.192008 0.000000 16 H 4.247752 4.444023 2.552483 2.977586 1.808577 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178341 -1.206376 1.069903 2 6 0 0.413878 -0.000007 1.389805 3 6 0 -0.178341 1.206390 1.069886 4 6 0 -0.178341 1.206390 -1.069886 5 6 0 0.413878 -0.000007 -1.389805 6 6 0 -0.178341 -1.206376 -1.069903 7 1 0 0.340347 -2.123893 1.275956 8 1 0 1.475525 -0.000025 1.567181 9 1 0 1.475525 -0.000025 -1.567181 10 1 0 -1.249670 -1.281016 -1.096123 11 1 0 0.340347 -2.123893 -1.275956 12 1 0 -1.249670 -1.281016 1.096123 13 1 0 0.340313 2.123860 1.276242 14 1 0 -1.249687 1.281027 1.096004 15 1 0 -1.249687 1.281027 -1.096004 16 1 0 0.340313 2.123860 -1.276242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349709 3.7590533 2.3803002 ********************************************************************** 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54065 -0.52290 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14560 0.17072 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48104 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16181 1.18654 Alpha virt. eigenvalues -- 1.25688 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37357 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46676 1.47396 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84859 1.86667 1.97393 2.11069 2.63466 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342214 0.439242 -0.105813 -0.020018 -0.033005 0.081134 2 C 0.439242 5.281976 0.439214 -0.033005 -0.086037 -0.033005 3 C -0.105813 0.439214 5.342178 0.081203 -0.033005 -0.020018 4 C -0.020018 -0.033005 0.081203 5.342178 0.439214 -0.105813 5 C -0.033005 -0.086037 -0.033005 0.439214 5.281976 0.439242 6 C 0.081134 -0.033005 -0.020018 -0.105813 0.439242 5.342214 7 H 0.392455 -0.044219 0.003247 0.000121 0.000418 -0.009501 8 H -0.043472 0.407759 -0.043467 0.000474 -0.000294 0.000475 9 H 0.000475 -0.000294 0.000474 -0.043467 0.407759 -0.043472 10 H -0.016288 -0.000076 0.000332 0.000909 -0.054303 0.395189 11 H -0.009501 0.000418 0.000121 0.003247 -0.044219 0.392455 12 H 0.395189 -0.054303 0.000909 0.000332 -0.000076 -0.016288 13 H 0.003247 -0.044224 0.392455 -0.009498 0.000417 0.000121 14 H 0.000911 -0.054300 0.395184 -0.016299 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016299 0.395184 -0.054300 0.000911 16 H 0.000121 0.000417 -0.009498 0.392455 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392455 -0.043472 0.000475 -0.016288 -0.009501 0.395189 2 C -0.044219 0.407759 -0.000294 -0.000076 0.000418 -0.054303 3 C 0.003247 -0.043467 0.000474 0.000332 0.000121 0.000909 4 C 0.000121 0.000474 -0.043467 0.000909 0.003247 0.000332 5 C 0.000418 -0.000294 0.407759 -0.054303 -0.044219 -0.000076 6 C -0.009501 0.000475 -0.043472 0.395189 0.392455 -0.016288 7 H 0.468333 -0.002369 -0.000007 0.000227 -0.000081 -0.023486 8 H -0.002369 0.469747 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469747 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477427 -0.023486 -0.001577 11 H -0.000081 -0.000007 -0.002369 -0.023486 0.468333 0.000227 12 H -0.023486 0.002374 -0.000006 -0.001577 0.000227 0.477427 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000333 0.000121 2 C -0.044224 -0.054300 -0.000075 0.000417 3 C 0.392455 0.395184 -0.016299 -0.009498 4 C -0.009498 -0.016299 0.395184 0.392455 5 C 0.000417 -0.000075 -0.054300 -0.044224 6 C 0.000121 0.000333 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468343 -0.023486 0.000227 -0.000081 14 H -0.023486 0.477442 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477442 -0.023486 16 H -0.000081 0.000227 -0.023486 0.468343 Mulliken charges: 1 1 C -0.427224 2 C -0.219488 3 C -0.427216 4 C -0.427216 5 C -0.219488 6 C -0.427224 7 H 0.214958 8 H 0.208755 9 H 0.208755 10 H 0.217636 11 H 0.214958 12 H 0.217636 13 H 0.214949 14 H 0.217631 15 H 0.217631 16 H 0.214949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010733 3 C 0.005364 4 C 0.005364 5 C -0.010733 6 C 0.005370 Electronic spatial extent (au): = 587.7761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= -0.0002 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7147 ZZ= -44.8238 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= 3.1793 ZZ= -5.9299 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4132 YYY= -0.0021 ZZZ= 0.0000 XYY= 1.4206 XXY= -0.0004 XXZ= 0.0000 XZZ= 2.2489 YZZ= 0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1383 YYYY= -307.7744 ZZZZ= -435.1492 XXXY= 0.0006 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2306 XXZZ= -75.9917 YYZZ= -116.4724 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0023 N-N= 2.288352447466D+02 E-N=-9.960161070219D+02 KE= 2.312136493056D+02 Symmetry A' KE= 1.154366329090D+02 Symmetry A" KE= 1.157770163966D+02 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RHF|3-21G|C6H10|PTF11|11-Feb-2014|0 ||# opt=qst3 freq hf/3-21g geom=connectivity||ptfantihexopt||0,1|C,0.6 93079836,1.0043430902,1.0699032704|C,-0.3712840712,0.18386785,1.389805 2736|C,-0.3731489419,-1.1600496938,1.0698860156|C,-0.3731489419,-1.160 0496938,-1.0698860156|C,-0.3712840712,0.18386785,-1.3898052736|C,0.693 079836,1.0043430902,-1.0699032704|H,0.6332474694,2.0566240211,1.275956 2462|H,-1.3236355598,0.6530378005,1.5671807728|H,-1.3236355598,0.65303 78005,-1.5671807728|H,1.687108854,0.5978670018,-1.0961233255|H,0.63324 74694,2.0566240211,-1.2759562462|H,1.687108854,0.5978670018,1.09612332 55|H,-1.2438525136,-1.7538741401,1.2762416839|H,0.5549281079,-1.700442 461,1.0960040801|H,0.5549281079,-1.700442461,-1.0960040801|H,-1.243852 5136,-1.7538741401,-1.2762416839||Version=EM64W-G09RevD.01|State=1-A'| HF=-231.6028025|RMSD=8.103e-009|RMSF=6.178e-006|Dipole=0.0559267,-0.02 74742,0.|Quadrupole=2.1070938,2.3016087,-4.4087026,0.1262632,0.,0.|PG= CS [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 19:42:40 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.chk" ------------- ptfantihexopt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.693079836,1.0043430902,1.0699032704 C,0,-0.3712840712,0.18386785,1.3898052736 C,0,-0.3731489419,-1.1600496938,1.0698860156 C,0,-0.3731489419,-1.1600496938,-1.0698860156 C,0,-0.3712840712,0.18386785,-1.3898052736 C,0,0.693079836,1.0043430902,-1.0699032704 H,0,0.6332474694,2.0566240211,1.2759562462 H,0,-1.3236355598,0.6530378005,1.5671807728 H,0,-1.3236355598,0.6530378005,-1.5671807728 H,0,1.687108854,0.5978670018,-1.0961233255 H,0,0.6332474694,2.0566240211,-1.2759562462 H,0,1.687108854,0.5978670018,1.0961233255 H,0,-1.2438525136,-1.7538741401,1.2762416839 H,0,0.5549281079,-1.700442461,1.0960040801 H,0,0.5549281079,-1.700442461,-1.0960040801 H,0,-1.2438525136,-1.7538741401,-1.2762416839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3896 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.643 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8524 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0618 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3986 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6847 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6813 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4505 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4519 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.39 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6373 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8531 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0782 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3931 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6839 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.39 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3931 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0782 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8531 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6373 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6839 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6813 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4519 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4505 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3896 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3986 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0618 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8524 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.643 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6847 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8551 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9923 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.392 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4497 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.95 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1323 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3729 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3729 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4948 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1323 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4948 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7455 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0106 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4435 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8546 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4106 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9565 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1315 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3737 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3737 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4948 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1315 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4948 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7455 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8546 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4435 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9565 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0106 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4106 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7452 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4497 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9923 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8551 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.95 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.392 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 0.693080 1.004343 1.069903 2 6 0 -0.371284 0.183868 1.389805 3 6 0 -0.373149 -1.160050 1.069886 4 6 0 -0.373149 -1.160050 -1.069886 5 6 0 -0.371284 0.183868 -1.389805 6 6 0 0.693080 1.004343 -1.069903 7 1 0 0.633247 2.056624 1.275956 8 1 0 -1.323636 0.653038 1.567181 9 1 0 -1.323636 0.653038 -1.567181 10 1 0 1.687109 0.597867 -1.096123 11 1 0 0.633247 2.056624 -1.275956 12 1 0 1.687109 0.597867 1.096123 13 1 0 -1.243853 -1.753874 1.276242 14 1 0 0.554928 -1.700442 1.096004 15 1 0 0.554928 -1.700442 -1.096004 16 1 0 -1.243853 -1.753874 -1.276242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381444 0.000000 3 C 2.412766 1.381472 0.000000 4 C 3.224925 2.802891 2.139772 0.000000 5 C 2.802894 2.779611 2.802891 1.381472 0.000000 6 C 2.139807 2.802894 3.224925 2.412766 1.381444 7 H 1.073933 2.128206 3.376727 4.106434 3.409191 8 H 2.106618 1.076362 2.106659 3.338388 3.141793 9 H 3.338378 3.141793 3.338388 2.106659 1.076362 10 H 2.417641 3.253954 3.467929 2.708435 2.120053 11 H 2.571757 3.409191 4.106434 3.376727 2.128206 12 H 1.074246 2.120053 2.708435 3.467929 3.253954 13 H 3.376691 2.128172 1.073934 2.571977 3.409403 14 H 2.708437 2.120098 1.074260 2.417526 3.253881 15 H 3.467868 3.253881 2.417526 1.074260 2.120098 16 H 4.106564 3.409403 2.571977 1.073934 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571757 0.000000 8 H 3.338378 2.425749 0.000000 9 H 2.106618 3.725973 3.134362 0.000000 10 H 1.074246 2.977475 4.020052 3.047872 0.000000 11 H 1.073933 2.551912 3.725973 2.425749 1.808573 12 H 2.417641 1.808573 3.047872 4.020052 2.192247 13 H 4.106564 4.247752 2.425744 3.726210 4.444023 14 H 3.467868 3.762189 3.047930 4.020003 3.371866 15 H 2.708437 4.443858 4.020003 3.047930 2.562042 16 H 3.376691 4.955514 3.726210 2.425744 3.762136 11 12 13 14 15 11 H 0.000000 12 H 2.977475 0.000000 13 H 4.955514 3.762136 0.000000 14 H 4.443858 2.562042 1.808577 0.000000 15 H 3.762189 3.371866 2.977586 2.192008 0.000000 16 H 4.247752 4.444023 2.552483 2.977586 1.808577 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178341 -1.206376 1.069903 2 6 0 0.413878 -0.000007 1.389805 3 6 0 -0.178341 1.206390 1.069886 4 6 0 -0.178341 1.206390 -1.069886 5 6 0 0.413878 -0.000007 -1.389805 6 6 0 -0.178341 -1.206376 -1.069903 7 1 0 0.340347 -2.123893 1.275956 8 1 0 1.475525 -0.000025 1.567181 9 1 0 1.475525 -0.000025 -1.567181 10 1 0 -1.249670 -1.281016 -1.096123 11 1 0 0.340347 -2.123893 -1.275956 12 1 0 -1.249670 -1.281016 1.096123 13 1 0 0.340313 2.123860 1.276242 14 1 0 -1.249687 1.281027 1.096004 15 1 0 -1.249687 1.281027 -1.096004 16 1 0 0.340313 2.123860 -1.276242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349709 3.7590533 2.3803002 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8352447466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\ptfboate3.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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802474 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.26D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.23D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.74D-02 8.37D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.87D-03 2.09D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.01D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.87D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.19D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54065 -0.52290 -0.50443 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14560 0.17072 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35698 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48104 0.53550 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84105 0.87178 0.96815 Alpha virt. eigenvalues -- 0.96901 0.98632 1.00488 1.01015 1.07038 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12987 1.16181 1.18654 Alpha virt. eigenvalues -- 1.25688 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37298 1.37357 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46676 1.47396 1.61233 1.78582 Alpha virt. eigenvalues -- 1.84859 1.86667 1.97393 2.11069 2.63466 Alpha virt. eigenvalues -- 2.69580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342214 0.439242 -0.105813 -0.020018 -0.033005 0.081134 2 C 0.439242 5.281976 0.439214 -0.033005 -0.086037 -0.033005 3 C -0.105813 0.439214 5.342178 0.081203 -0.033005 -0.020018 4 C -0.020018 -0.033005 0.081203 5.342178 0.439214 -0.105813 5 C -0.033005 -0.086037 -0.033005 0.439214 5.281976 0.439242 6 C 0.081134 -0.033005 -0.020018 -0.105813 0.439242 5.342214 7 H 0.392455 -0.044219 0.003247 0.000121 0.000418 -0.009501 8 H -0.043472 0.407759 -0.043467 0.000474 -0.000294 0.000475 9 H 0.000475 -0.000294 0.000474 -0.043467 0.407759 -0.043472 10 H -0.016288 -0.000076 0.000332 0.000909 -0.054303 0.395189 11 H -0.009501 0.000418 0.000121 0.003247 -0.044219 0.392455 12 H 0.395189 -0.054303 0.000909 0.000332 -0.000076 -0.016288 13 H 0.003247 -0.044224 0.392455 -0.009498 0.000417 0.000121 14 H 0.000911 -0.054300 0.395184 -0.016299 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016299 0.395184 -0.054300 0.000911 16 H 0.000121 0.000417 -0.009498 0.392455 -0.044224 0.003247 7 8 9 10 11 12 1 C 0.392455 -0.043472 0.000475 -0.016288 -0.009501 0.395189 2 C -0.044219 0.407759 -0.000294 -0.000076 0.000418 -0.054303 3 C 0.003247 -0.043467 0.000474 0.000332 0.000121 0.000909 4 C 0.000121 0.000474 -0.043467 0.000909 0.003247 0.000332 5 C 0.000418 -0.000294 0.407759 -0.054303 -0.044219 -0.000076 6 C -0.009501 0.000475 -0.043472 0.395189 0.392455 -0.016288 7 H 0.468333 -0.002369 -0.000007 0.000227 -0.000081 -0.023486 8 H -0.002369 0.469747 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469747 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477427 -0.023486 -0.001577 11 H -0.000081 -0.000007 -0.002369 -0.023486 0.468333 0.000227 12 H -0.023486 0.002374 -0.000006 -0.001577 0.000227 0.477427 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002374 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000911 0.000333 0.000121 2 C -0.044224 -0.054300 -0.000075 0.000417 3 C 0.392455 0.395184 -0.016299 -0.009498 4 C -0.009498 -0.016299 0.395184 0.392455 5 C 0.000417 -0.000075 -0.054300 -0.044224 6 C 0.000121 0.000333 0.000911 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468343 -0.023486 0.000227 -0.000081 14 H -0.023486 0.477442 -0.001578 0.000227 15 H 0.000227 -0.001578 0.477442 -0.023486 16 H -0.000081 0.000227 -0.023486 0.468343 Mulliken charges: 1 1 C -0.427224 2 C -0.219488 3 C -0.427216 4 C -0.427216 5 C -0.219488 6 C -0.427224 7 H 0.214958 8 H 0.208755 9 H 0.208755 10 H 0.217636 11 H 0.214958 12 H 0.217636 13 H 0.214949 14 H 0.217631 15 H 0.217631 16 H 0.214949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005370 2 C -0.010733 3 C 0.005364 4 C 0.005364 5 C -0.010733 6 C 0.005370 APT charges: 1 1 C 0.064369 2 C -0.168938 3 C 0.064422 4 C 0.064422 5 C -0.168938 6 C 0.064369 7 H 0.004947 8 H 0.022904 9 H 0.022904 10 H 0.003695 11 H 0.004947 12 H 0.003695 13 H 0.004916 14 H 0.003684 15 H 0.003684 16 H 0.004916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073012 2 C -0.146033 3 C 0.073022 4 C 0.073022 5 C -0.146033 6 C 0.073012 Electronic spatial extent (au): = 587.7761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1584 Y= -0.0002 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7147 ZZ= -44.8238 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= 3.1793 ZZ= -5.9299 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4132 YYY= -0.0021 ZZZ= 0.0000 XYY= 1.4206 XXY= -0.0004 XXZ= 0.0000 XZZ= 2.2489 YZZ= 0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1383 YYYY= -307.7744 ZZZZ= -435.1492 XXXY= 0.0006 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2306 XXZZ= -75.9917 YYZZ= -116.4724 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0023 N-N= 2.288352447466D+02 E-N=-9.960161071131D+02 KE= 2.312136493336D+02 Symmetry A' KE= 1.154366329233D+02 Symmetry A" KE= 1.157770164102D+02 Exact polarizability: 50.334 0.000 74.233 0.000 0.000 63.741 Approx polarizability: 47.595 0.001 74.152 0.000 0.000 59.557 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.0535 -2.5892 -1.0382 -0.0013 -0.0003 0.0047 Low frequencies --- 1.9320 155.2387 382.0876 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3269946 1.1569794 6.2492506 Diagonal vibrational hyperpolarizability: 0.5242820 0.0063165 0.0000000 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 -- -840.0535 155.2387 382.0876 Red. masses -- 8.4518 2.2248 5.3907 Frc consts -- 3.5141 0.0316 0.4637 IR Inten -- 1.6231 0.0000 0.0608 Raman Activ -- 27.0050 0.1938 42.0029 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.40 0.16 -0.04 0.01 0.00 -0.01 0.29 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 -0.03 0.06 -0.40 -0.16 -0.04 -0.01 0.00 0.01 0.29 4 6 -0.03 0.06 0.40 0.16 0.04 -0.01 0.00 0.01 -0.29 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 0.03 0.06 -0.40 -0.16 0.04 0.01 0.00 -0.01 -0.29 7 1 0.03 -0.01 0.02 0.33 0.04 -0.05 -0.01 -0.02 0.28 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 0.36 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.36 10 1 0.03 0.06 0.27 -0.17 0.22 0.12 0.00 0.00 -0.08 11 1 0.03 -0.01 -0.02 -0.33 -0.04 -0.05 -0.01 -0.02 -0.28 12 1 0.03 0.06 -0.27 0.17 -0.22 0.12 0.00 0.00 0.08 13 1 -0.03 -0.01 -0.02 -0.33 0.04 0.05 -0.01 0.02 0.28 14 1 -0.03 0.06 0.27 -0.17 -0.22 -0.12 0.00 0.00 0.08 15 1 -0.03 0.06 -0.27 0.17 0.22 -0.12 0.00 0.00 -0.08 16 1 -0.03 -0.01 0.02 0.33 -0.04 0.05 -0.01 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2745 441.9026 459.2800 Red. masses -- 4.5466 2.1411 2.1545 Frc consts -- 0.4185 0.2463 0.2678 IR Inten -- 0.0000 12.2355 0.0033 Raman Activ -- 21.0764 18.1577 1.7839 Depolar (P) -- 0.7500 0.7500 0.1187 Depolar (U) -- 0.8571 0.8571 0.2123 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 2 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 3 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 4 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 5 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 6 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 7 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 10 1 -0.04 -0.16 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 11 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 12 1 0.04 0.16 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 13 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 14 1 -0.04 0.17 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 15 1 0.04 -0.17 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 16 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.7632 494.2237 858.5187 Red. masses -- 1.7178 1.8144 1.4370 Frc consts -- 0.2139 0.2611 0.6240 IR Inten -- 2.7477 0.0414 0.1276 Raman Activ -- 0.6550 8.2046 5.1462 Depolar (P) -- 0.7500 0.1993 0.7299 Depolar (U) -- 0.8571 0.3323 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.02 -0.02 0.08 -0.05 -0.01 0.03 0.00 2 6 0.12 0.00 0.03 0.08 0.00 0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 -0.02 -0.02 -0.08 -0.05 -0.01 -0.04 0.00 4 6 0.03 0.09 -0.02 -0.02 -0.08 0.05 -0.01 -0.04 0.00 5 6 -0.12 0.00 0.03 0.08 0.00 -0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 -0.02 -0.02 0.08 0.05 -0.01 0.03 0.00 7 1 -0.28 -0.04 0.03 -0.25 -0.03 0.01 0.13 0.03 -0.38 8 1 0.10 0.00 0.13 0.04 0.00 0.31 0.07 0.00 -0.23 9 1 -0.10 0.00 0.13 0.04 0.00 -0.31 0.07 0.00 0.23 10 1 0.05 -0.36 -0.09 -0.04 0.32 0.12 -0.01 -0.08 -0.21 11 1 0.28 0.04 0.03 -0.25 -0.03 -0.01 0.13 0.03 0.38 12 1 -0.05 0.36 -0.09 -0.04 0.32 -0.12 -0.01 -0.08 0.21 13 1 -0.28 0.04 0.03 -0.25 0.03 0.01 0.13 -0.03 -0.38 14 1 -0.05 -0.36 -0.09 -0.04 -0.32 -0.12 0.00 0.08 0.21 15 1 0.05 0.36 -0.09 -0.04 -0.32 0.12 0.00 0.08 -0.21 16 1 0.28 -0.04 0.03 -0.25 0.03 -0.01 0.13 -0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.5026 872.0936 886.1366 Red. masses -- 1.2605 1.4580 1.0881 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8480 71.9145 7.4471 Raman Activ -- 1.1292 6.2415 0.6297 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 0.03 -0.03 -0.03 0.02 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 3 6 -0.03 0.03 0.04 -0.02 -0.03 -0.03 0.03 0.02 -0.01 4 6 -0.03 0.03 -0.04 0.02 0.03 -0.03 0.03 0.02 0.01 5 6 0.00 -0.06 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 6 6 0.03 0.03 0.04 0.02 -0.03 -0.03 -0.03 0.02 -0.01 7 1 -0.04 -0.06 -0.29 0.04 -0.01 -0.38 0.20 0.07 -0.37 8 1 0.00 -0.06 0.00 0.09 0.00 -0.39 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.09 0.00 -0.39 0.00 -0.09 0.00 10 1 0.03 0.12 0.37 0.02 0.02 0.12 -0.01 -0.18 -0.18 11 1 -0.04 -0.06 0.29 -0.04 0.01 -0.38 0.20 0.07 0.37 12 1 0.03 0.12 -0.37 -0.02 -0.02 0.12 -0.01 -0.18 0.18 13 1 0.04 -0.06 0.29 0.04 0.01 -0.38 -0.20 0.07 0.37 14 1 -0.03 0.12 0.37 -0.02 0.02 0.12 0.01 -0.18 -0.18 15 1 -0.03 0.12 -0.37 0.02 -0.02 0.12 0.01 -0.18 0.18 16 1 0.04 -0.06 -0.29 -0.04 -0.01 -0.38 -0.20 0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3020 1085.2750 1105.8186 Red. masses -- 1.2297 1.0422 1.8283 Frc consts -- 0.6977 0.7232 1.3172 IR Inten -- 0.0000 0.0000 2.6474 Raman Activ -- 0.7768 3.8319 7.1612 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 0.01 -0.01 0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 -0.01 -0.01 -0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 -0.01 -0.01 -0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.11 -0.04 7 1 0.19 0.11 -0.27 -0.14 -0.15 -0.25 0.23 0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 -0.41 10 1 0.04 0.20 0.27 -0.01 -0.26 0.24 0.01 -0.07 0.09 11 1 -0.19 -0.11 -0.27 0.14 0.15 -0.25 0.23 0.20 0.18 12 1 -0.04 -0.20 0.27 0.01 0.26 0.24 0.01 -0.07 -0.09 13 1 -0.19 0.11 0.27 0.14 -0.15 0.25 0.23 -0.20 -0.18 14 1 0.04 -0.20 -0.27 -0.01 0.26 -0.24 0.01 0.07 -0.09 15 1 -0.04 0.20 -0.27 0.01 -0.26 -0.24 0.01 0.07 0.09 16 1 0.19 -0.11 0.27 -0.14 0.15 0.25 0.23 -0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.3493 1131.1245 1160.7533 Red. masses -- 1.0766 1.9135 1.2597 Frc consts -- 0.7948 1.4424 1.0000 IR Inten -- 0.2041 26.4409 0.1532 Raman Activ -- 0.0001 0.1137 19.2854 Depolar (P) -- 0.7137 0.7500 0.3205 Depolar (U) -- 0.8329 0.8571 0.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.01 0.14 -0.01 0.00 0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.03 3 6 0.03 0.02 0.01 -0.01 -0.14 -0.01 0.00 -0.06 -0.03 4 6 0.03 0.02 -0.01 0.01 0.14 -0.01 0.00 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 0.00 -0.03 6 6 -0.03 0.02 0.01 0.01 -0.14 -0.01 0.00 0.06 0.03 7 1 0.15 0.17 0.19 0.27 0.32 0.05 0.10 0.20 0.36 8 1 0.00 -0.26 0.00 -0.07 0.00 0.18 0.00 0.00 -0.13 9 1 0.00 -0.26 0.00 0.07 0.00 0.18 0.00 0.00 0.13 10 1 -0.01 -0.25 0.25 -0.01 0.08 0.17 0.01 -0.03 -0.24 11 1 0.15 0.17 -0.19 -0.27 -0.32 0.05 0.10 0.20 -0.36 12 1 -0.01 -0.25 -0.25 0.01 -0.08 0.17 0.01 -0.03 0.24 13 1 -0.15 0.17 -0.19 0.27 -0.32 0.05 0.10 -0.20 0.36 14 1 0.01 -0.25 0.25 0.01 0.08 0.17 0.01 0.03 0.24 15 1 0.01 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 16 1 -0.15 0.17 0.19 -0.27 0.32 0.05 0.10 -0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5807 1188.2232 1198.2594 Red. masses -- 1.2209 1.2186 1.2364 Frc consts -- 0.9723 1.0137 1.0459 IR Inten -- 31.5328 0.0000 0.0000 Raman Activ -- 2.9806 5.4046 6.9364 Depolar (P) -- 0.7500 0.1487 0.7500 Depolar (U) -- 0.8571 0.2589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 -0.02 -0.04 -0.02 0.00 -0.01 -0.07 2 6 0.04 0.00 -0.06 0.05 0.00 -0.03 0.00 -0.01 0.00 3 6 -0.03 0.02 0.03 -0.02 0.04 -0.02 0.00 -0.01 0.07 4 6 0.03 -0.02 0.03 -0.02 0.04 0.02 0.00 0.01 0.07 5 6 -0.04 0.00 -0.06 0.05 0.00 0.03 0.00 0.01 0.00 6 6 0.03 0.02 0.03 -0.02 -0.04 0.02 0.00 0.01 -0.07 7 1 0.02 -0.07 -0.35 -0.02 -0.05 -0.03 -0.04 0.05 0.33 8 1 -0.05 0.00 0.46 -0.03 0.00 0.44 0.00 -0.02 0.00 9 1 0.05 0.00 0.46 -0.03 0.00 -0.44 0.00 0.02 0.00 10 1 0.03 0.02 0.09 -0.03 -0.02 -0.38 0.00 -0.02 0.36 11 1 -0.02 0.07 -0.35 -0.02 -0.05 0.03 0.04 -0.05 0.33 12 1 -0.03 -0.02 0.09 -0.03 -0.02 0.38 0.00 0.02 0.36 13 1 0.02 0.07 -0.35 -0.02 0.05 -0.03 0.04 0.05 -0.33 14 1 -0.03 0.02 0.09 -0.03 0.02 0.38 0.00 0.02 -0.36 15 1 0.03 -0.02 0.09 -0.03 0.02 -0.38 0.00 -0.02 -0.36 16 1 -0.02 -0.07 -0.35 -0.02 0.05 0.03 -0.04 -0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.5771 1396.5520 1403.1063 Red. masses -- 1.2707 1.4487 2.0927 Frc consts -- 1.1117 1.6647 2.4274 IR Inten -- 20.3752 3.5382 2.1016 Raman Activ -- 3.2420 7.0435 2.6186 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 -0.05 -0.05 0.02 0.09 0.02 0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 -0.04 3 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 0.09 -0.02 0.03 4 6 0.00 0.03 0.07 0.05 -0.05 0.02 -0.09 0.02 0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 -0.04 6 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 -0.09 -0.02 0.03 7 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 -0.04 -0.07 -0.15 8 1 0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 -0.04 9 1 -0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 -0.04 10 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 -0.07 -0.41 0.06 11 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 0.04 0.07 -0.15 12 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 0.07 0.41 0.06 13 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 -0.04 0.07 -0.15 14 1 0.01 0.06 -0.45 0.05 -0.20 0.23 0.07 -0.41 0.06 15 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 -0.07 0.41 0.06 16 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 0.04 -0.07 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6790 1423.5763 1583.0082 Red. masses -- 1.8754 1.3468 1.3353 Frc consts -- 2.2208 1.6082 1.9714 IR Inten -- 0.1058 0.0000 10.4110 Raman Activ -- 9.9327 8.8415 0.0173 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 2 6 -0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 4 6 0.08 -0.01 -0.01 -0.06 0.04 0.02 -0.03 -0.01 0.02 5 6 -0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 -0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 7 1 -0.06 -0.08 -0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 8 1 -0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 -0.20 0.05 0.19 -0.02 0.03 -0.15 -0.01 11 1 -0.06 -0.08 0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 12 1 0.06 0.39 0.20 -0.05 -0.19 -0.02 0.03 -0.15 0.01 13 1 -0.06 0.08 -0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 14 1 0.06 -0.39 0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 15 1 0.06 -0.39 -0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 16 1 -0.06 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7588 1671.4497 1687.0835 Red. masses -- 1.1983 1.2690 1.5047 Frc consts -- 1.8069 2.0889 2.5233 IR Inten -- 0.0000 0.5783 0.1047 Raman Activ -- 9.3272 3.5419 23.3561 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 0.01 0.02 0.07 -0.02 2 6 0.00 0.08 0.00 -0.03 0.00 -0.02 0.00 -0.10 0.00 3 6 -0.03 0.01 0.00 0.04 -0.06 0.01 -0.03 0.08 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 0.01 -0.03 0.08 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 -0.02 0.00 -0.10 0.00 6 6 -0.03 -0.01 0.00 -0.04 -0.06 0.01 0.02 0.07 0.02 7 1 -0.30 -0.19 -0.03 -0.33 -0.16 -0.03 -0.24 -0.06 0.06 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.00 0.24 0.00 10 1 -0.04 0.26 0.05 -0.06 0.32 0.04 0.05 -0.31 -0.09 11 1 0.30 0.19 -0.03 0.33 0.16 -0.03 -0.24 -0.06 -0.06 12 1 0.04 -0.26 0.05 0.06 -0.32 0.04 0.05 -0.31 0.09 13 1 0.30 -0.19 0.03 -0.33 0.16 -0.03 0.30 -0.09 -0.06 14 1 -0.04 -0.26 -0.05 0.06 0.32 0.04 -0.06 -0.36 -0.10 15 1 0.04 0.26 -0.05 -0.06 -0.32 0.04 -0.06 -0.36 0.10 16 1 -0.30 0.19 0.03 0.33 -0.16 -0.03 0.30 -0.09 0.06 31 32 33 A' A" A" Frequencies -- 1687.1731 1747.5448 3302.0559 Red. masses -- 1.2413 2.8541 1.0706 Frc consts -- 2.0819 5.1355 6.8780 IR Inten -- 8.4172 0.0000 0.3282 Raman Activ -- 10.6107 22.1738 20.5227 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.00 0.03 0.12 0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.02 0.00 -0.22 0.00 0.04 0.00 0.01 3 6 -0.04 0.05 -0.01 -0.03 0.12 -0.02 0.01 -0.02 0.00 4 6 -0.04 0.05 0.01 0.03 -0.12 -0.02 -0.01 0.02 0.00 5 6 0.03 0.01 -0.02 0.00 0.22 0.00 -0.04 0.00 0.01 6 6 -0.04 -0.06 0.00 -0.03 -0.12 0.02 0.00 -0.02 0.00 7 1 0.35 0.16 0.01 -0.20 0.00 0.01 0.12 -0.21 0.04 8 1 0.04 -0.02 0.00 0.00 0.38 0.00 -0.53 0.00 -0.09 9 1 0.04 -0.02 0.00 0.00 -0.38 0.00 0.53 0.00 -0.09 10 1 -0.06 0.34 0.07 -0.08 0.30 0.01 0.18 0.01 0.00 11 1 0.35 0.16 -0.01 0.20 0.00 0.01 -0.12 0.21 0.04 12 1 -0.06 0.34 -0.07 0.08 -0.30 0.01 -0.18 -0.01 0.00 13 1 0.31 -0.15 0.02 0.20 0.00 -0.01 0.13 0.23 0.05 14 1 -0.06 -0.30 -0.06 -0.08 -0.30 -0.01 -0.20 0.01 0.00 15 1 -0.06 -0.30 0.06 0.08 0.30 -0.01 0.20 -0.01 0.00 16 1 0.31 -0.15 -0.02 -0.20 0.00 -0.01 -0.13 -0.23 0.05 34 35 36 A" A' A" Frequencies -- 3302.8091 3307.3831 3308.9576 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8062 6.9703 6.9393 IR Inten -- 0.0030 27.4603 31.1425 Raman Activ -- 26.9511 77.4539 2.2839 Depolar (P) -- 0.7500 0.7027 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.01 0.04 0.00 -0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.16 -0.26 0.05 -0.09 0.15 -0.03 0.10 -0.17 0.03 8 1 -0.02 0.00 0.00 0.64 0.00 0.11 0.41 0.00 0.07 9 1 0.02 0.00 0.00 0.64 0.00 -0.11 -0.41 0.00 0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.16 0.26 0.05 -0.09 0.15 0.03 -0.10 0.17 0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.15 -0.25 -0.05 -0.09 -0.15 -0.03 0.10 0.16 0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.15 0.25 -0.05 -0.09 -0.15 0.03 -0.10 -0.16 0.03 37 38 39 A' A' A" Frequencies -- 3317.4579 3324.6011 3379.7434 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9319 7.5042 IR Inten -- 30.9256 1.0996 0.0001 Raman Activ -- 0.2769 362.0170 23.5114 Depolar (P) -- 0.7088 0.0786 0.7500 Depolar (U) -- 0.8296 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 -0.19 0.34 -0.07 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 10 1 -0.36 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 0.19 -0.34 -0.07 12 1 -0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 0.19 0.34 0.07 14 1 0.37 -0.02 0.00 0.36 -0.02 0.00 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 0.00 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 -0.19 -0.34 0.07 40 41 42 A" A' A' Frequencies -- 3383.8484 3396.7868 3403.6142 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5208 7.5728 7.6027 IR Inten -- 1.5888 12.5775 40.1056 Raman Activ -- 36.0726 92.0821 97.7942 Depolar (P) -- 0.7500 0.7500 0.6029 Depolar (U) -- 0.8571 0.8571 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.00 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 397.96093 480.10524 758.19899 X 0.00000 -0.00001 1.00000 Y 0.00000 1.00000 0.00001 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18041 0.11424 Rotational constants (GHZ): 4.53497 3.75905 2.38030 1 imaginary frequencies ignored. Zero-point vibrational energy 398748.1 (Joules/Mol) 95.30308 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.35 549.74 568.71 635.80 660.80 (Kelvin) 661.50 711.08 1235.22 1245.26 1254.75 1274.95 1411.87 1561.47 1591.02 1610.49 1627.43 1670.06 1672.69 1709.59 1724.03 1753.26 2009.32 2018.75 2039.72 2048.21 2277.59 2301.69 2404.84 2427.33 2427.46 2514.32 4750.92 4752.00 4758.58 4760.85 4773.08 4783.35 4862.69 4868.60 4887.21 4897.04 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123030 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257235D-56 -56.589671 -130.302532 Total V=0 0.185305D+14 13.267888 30.550441 Vib (Bot) 0.645960D-69 -69.189795 -159.315390 Vib (Bot) 1 0.130417D+01 0.115334 0.265566 Vib (Bot) 2 0.472513D+00 -0.325586 -0.749691 Vib (Bot) 3 0.452472D+00 -0.344408 -0.793029 Vib (Bot) 4 0.390604D+00 -0.408263 -0.940060 Vib (Bot) 5 0.370557D+00 -0.431145 -0.992749 Vib (Bot) 6 0.370020D+00 -0.431775 -0.994199 Vib (Bot) 7 0.334249D+00 -0.475930 -1.095869 Vib (V=0) 0.465333D+01 0.667764 1.537584 Vib (V=0) 1 0.189673D+01 0.278006 0.640132 Vib (V=0) 2 0.118794D+01 0.074796 0.172225 Vib (V=0) 3 0.117434D+01 0.069793 0.160704 Vib (V=0) 4 0.113449D+01 0.054799 0.126179 Vib (V=0) 5 0.112234D+01 0.050126 0.115420 Vib (V=0) 6 0.112202D+01 0.050002 0.115135 Vib (V=0) 7 0.110143D+01 0.041958 0.096613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136247D+06 5.134326 11.822224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002105 -0.000001131 0.000011165 2 6 0.000010412 -0.000001889 -0.000002788 3 6 0.000004657 0.000002157 0.000009349 4 6 0.000004657 0.000002157 -0.000009349 5 6 0.000010412 -0.000001889 0.000002788 6 6 0.000002105 -0.000001131 -0.000011165 7 1 -0.000003942 -0.000002798 0.000016830 8 1 -0.000007260 -0.000000756 -0.000005326 9 1 -0.000007260 -0.000000756 0.000005326 10 1 0.000002219 -0.000001464 0.000006045 11 1 -0.000003942 -0.000002798 -0.000016830 12 1 0.000002219 -0.000001464 -0.000006045 13 1 -0.000002217 -0.000001121 -0.000001315 14 1 -0.000005974 0.000007003 0.000005266 15 1 -0.000005974 0.000007003 -0.000005266 16 1 -0.000002217 -0.000001121 0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016830 RMS 0.000006178 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021763 RMS 0.000004918 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07538 Eigenvalues --- 0.08520 0.08743 0.10158 0.13076 0.13197 Eigenvalues --- 0.14245 0.16304 0.22102 0.38560 0.38613 Eigenvalues --- 0.38965 0.39087 0.39273 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40183 0.40264 0.48017 Eigenvalues --- 0.48502 0.57773 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 R13 1 -0.55521 0.55513 0.15000 0.15000 -0.14998 R1 D6 D41 D34 D21 1 -0.14998 0.11748 -0.11748 -0.11745 0.11745 Angle between quadratic step and forces= 47.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010576 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R2 4.04365 0.00002 0.00000 0.00033 0.00033 4.04398 R3 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R6 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R7 4.04358 0.00001 0.00000 0.00040 0.00040 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R10 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R11 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61055 0.00000 0.00000 0.00000 0.00000 2.61055 R14 2.03403 0.00001 0.00000 0.00001 0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A2 2.08816 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A3 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A4 1.76386 0.00001 0.00000 0.00020 0.00020 1.76406 A5 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A6 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A7 2.12374 0.00001 0.00000 0.00005 0.00005 2.12379 A8 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A10 1.80450 0.00000 0.00000 -0.00008 -0.00008 1.80442 A11 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A12 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A13 1.76415 0.00000 0.00000 -0.00009 -0.00009 1.76406 A14 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A15 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A16 1.80450 0.00000 0.00000 -0.00008 -0.00008 1.80442 A17 1.59511 0.00000 0.00000 0.00001 0.00001 1.59512 A18 1.76415 0.00000 0.00000 -0.00009 -0.00009 1.76406 A19 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A20 2.08807 0.00000 0.00000 0.00003 0.00003 2.08810 A21 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A22 2.12374 0.00001 0.00000 0.00005 0.00005 2.12379 A23 2.04992 0.00000 0.00000 -0.00003 -0.00003 2.04989 A24 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A25 1.80449 0.00000 0.00000 -0.00007 -0.00007 1.80442 A26 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A27 1.76386 0.00001 0.00000 0.00020 0.00020 1.76406 A28 2.07437 0.00000 0.00000 0.00002 0.00002 2.07439 A29 2.08816 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A30 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 D1 1.13002 0.00000 0.00000 0.00013 0.00013 1.13015 D2 -1.63808 0.00000 0.00000 0.00007 0.00007 -1.63801 D3 3.07165 0.00001 0.00000 0.00030 0.00030 3.07194 D4 0.30355 0.00001 0.00000 0.00024 0.00024 0.30379 D5 -0.60126 0.00000 0.00000 0.00026 0.00026 -0.60100 D6 2.91383 0.00000 0.00000 0.00021 0.00021 2.91403 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09670 0.00000 0.00000 0.00002 0.00002 -2.09669 D9 2.17072 0.00000 0.00000 -0.00002 -0.00002 2.17070 D10 -2.17072 0.00000 0.00000 0.00002 0.00002 -2.17070 D11 2.01577 0.00000 0.00000 0.00003 0.00003 2.01580 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09669 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01577 0.00000 0.00000 -0.00003 -0.00003 -2.01580 D16 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D17 -3.07197 0.00000 0.00000 0.00002 0.00002 -3.07194 D18 0.60115 0.00000 0.00000 -0.00016 -0.00016 0.60100 D19 1.63807 0.00000 0.00000 -0.00007 -0.00007 1.63801 D20 -0.30387 0.00000 0.00000 0.00008 0.00008 -0.30379 D21 -2.91394 0.00000 0.00000 -0.00009 -0.00009 -2.91404 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 D24 -2.17073 0.00000 0.00000 0.00003 0.00003 -2.17070 D25 2.17073 0.00000 0.00000 -0.00003 -0.00003 2.17070 D26 -2.01576 0.00000 0.00000 -0.00003 -0.00003 -2.01580 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09669 0.00000 0.00000 0.00000 0.00000 -2.09669 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01576 0.00000 0.00000 0.00003 0.00003 2.01580 D31 1.13002 0.00000 0.00000 0.00013 0.00013 1.13015 D32 -1.63807 0.00000 0.00000 0.00007 0.00007 -1.63801 D33 -0.60115 0.00000 0.00000 0.00016 0.00016 -0.60100 D34 2.91394 0.00000 0.00000 0.00009 0.00009 2.91404 D35 3.07197 0.00000 0.00000 -0.00002 -0.00002 3.07194 D36 0.30387 0.00000 0.00000 -0.00008 -0.00008 0.30379 D37 -1.13002 0.00000 0.00000 -0.00013 -0.00013 -1.13015 D38 0.60126 0.00000 0.00000 -0.00026 -0.00026 0.60100 D39 -3.07165 -0.00001 0.00000 -0.00030 -0.00030 -3.07194 D40 1.63808 0.00000 0.00000 -0.00007 -0.00007 1.63801 D41 -2.91383 0.00000 0.00000 -0.00021 -0.00021 -2.91403 D42 -0.30355 -0.00001 0.00000 -0.00024 -0.00024 -0.30379 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.646979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3896 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.643 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8524 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0618 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3986 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6813 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4519 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.39 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6373 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8531 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0782 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3931 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6839 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.39 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3931 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0782 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8531 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6373 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6839 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6813 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4519 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3896 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3986 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0618 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8524 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.643 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6847 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7452 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8551 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9923 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.392 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4497 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.95 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1323 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3729 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3729 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4948 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1323 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.4948 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7455 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0106 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4435 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8546 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4106 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9565 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1315 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3737 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3737 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4948 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1315 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4948 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7455 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8546 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4435 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9565 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0106 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4106 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7452 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4497 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9923 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8551 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.95 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RHF|3-21G|C6H10|PTF11|11-Feb-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ptf antihexopt||0,1|C,0.693079836,1.0043430902,1.0699032704|C,-0.371284071 2,0.18386785,1.3898052736|C,-0.3731489419,-1.1600496938,1.0698860156|C ,-0.3731489419,-1.1600496938,-1.0698860156|C,-0.3712840712,0.18386785, -1.3898052736|C,0.693079836,1.0043430902,-1.0699032704|H,0.6332474694, 2.0566240211,1.2759562462|H,-1.3236355598,0.6530378005,1.5671807728|H, -1.3236355598,0.6530378005,-1.5671807728|H,1.687108854,0.5978670018,-1 .0961233255|H,0.6332474694,2.0566240211,-1.2759562462|H,1.687108854,0. 5978670018,1.0961233255|H,-1.2438525136,-1.7538741401,1.2762416839|H,0 .5549281079,-1.700442461,1.0960040801|H,0.5549281079,-1.700442461,-1.0 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-0.00154373,-0.00086191,-0.00015689,-0.00003556,-0.00001906,-0.0001613 0,0.00039540,0.00076487,0.00017486,0.00007311,0.00010484,-0.00018892,0 .01539938,0.01244180,0.00433157,0.14991176,0.16650726,-0.00293510,-0.0 0355386,0.00621140,0.00219443,0.00714560,0.00054610,-0.00840855,-0.009 92059,-0.01236264,-0.05760303,-0.04156868,-0.04612431,0.01575132,0.016 62935,0.00548637,-0.00552137,-0.00014049,-0.00081656,-0.00009221,0.000 02847,-0.00070216,0.00015129,-0.00003474,-0.00025152,0.00092938,-0.001 20739,-0.00520764,-0.00076916,-0.00019346,0.00036339,-0.00018694,0.000 50148,0.00066297,-0.00010116,0.00006535,-0.00088363,0.00064652,-0.0001 7486,0.00119128,-0.00010720,0.00009550,-0.00036585,0.00147990,0.001204 30,0.00148112,0.05457188,0.03112403,0.05077168||-0.00000210,0.00000113 ,-0.00001116,-0.00001041,0.00000189,0.00000279,-0.00000466,-0.00000216 ,-0.00000935,-0.00000466,-0.00000216,0.00000935,-0.00001041,0.00000189 ,-0.00000279,-0.00000210,0.00000113,0.00001116,0.00000394,0.00000280,- 0.00001683,0.00000726,0.00000076,0.00000533,0.00000726,0.00000076,-0.0 0000533,-0.00000222,0.00000146,-0.00000605,0.00000394,0.00000280,0.000 01683,-0.00000222,0.00000146,0.00000605,0.00000222,0.00000112,0.000001 32,0.00000597,-0.00000700,-0.00000527,0.00000597,-0.00000700,0.0000052 7,0.00000222,0.00000112,-0.00000132|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 19:42:47 2014.